+++ /dev/null
---------------------------------------------------------------------------------
- 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
projects / unres.git / blobdiff