From: Cezary Czaplewski Date: Tue, 5 Feb 2013 09:18:33 +0000 (+0100) Subject: more changes X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=d9cec92383153b0134157610d07c29dd0394fbc8 more changes --- diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe new file mode 100755 index 0000000..6a7a514 Binary files /dev/null and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss/ss.pdb b/examples/unres/new/MD/DYN_SS/dyn_ss/ss.pdb new file mode 100644 index 0000000..072c597 --- /dev/null +++ b/examples/unres/new/MD/DYN_SS/dyn_ss/ss.pdb @@ -0,0 +1,56 @@ +REMARK time 4389.65 ENERGY 7.39026E+00 +SSBOND 1 CYS 4 CYS 13 +ATOM 1 CA GLY 1 18.887 -10.163 -10.608 0.012 +ATOM 2 CA ALA 2 18.562 -9.885 -6.834 0.020 +ATOM 3 CB ALA 2 18.353 -9.134 -6.608 0.009 +ATOM 4 CA ALA 3 16.754 -11.361 -3.915 0.008 +ATOM 5 CB ALA 3 16.860 -12.098 -3.836 0.112 +ATOM 6 CA ALA 4 16.762 -9.897 -0.433 0.060 +ATOM 7 CB ALA 4 16.145 -9.572 -0.328 0.050 +ATOM 8 CA CYS 5 15.755 -12.524 2.082 0.002 +ATOM 9 CB CYS 5 16.051 -13.633 1.487 0.072 +ATOM 10 CA ALA 6 15.104 -12.916 5.816 0.009 +ATOM 11 CB ALA 6 14.965 -12.382 6.257 0.010 +ATOM 12 CA ALA 7 12.233 -15.298 5.159 0.023 +ATOM 13 CB ALA 7 11.752 -15.096 4.590 0.108 +ATOM 14 CA ALA 8 12.615 -18.906 4.131 0.042 +ATOM 15 CB ALA 8 12.996 -18.890 4.861 0.008 +ATOM 16 CA ALA 9 9.909 -21.356 3.181 0.011 +ATOM 17 CB ALA 9 9.333 -20.985 3.212 0.086 +ATOM 18 CA ALA 10 10.743 -20.954 -0.478 0.081 +ATOM 19 CB ALA 10 10.850 -20.324 -0.915 0.001 +ATOM 20 CA ALA 11 12.566 -23.869 -1.971 0.022 +ATOM 21 CB ALA 11 12.731 -24.062 -2.616 0.275 +ATOM 22 CA ALA 12 15.810 -21.927 -1.726 0.004 +ATOM 23 CB ALA 12 15.774 -21.687 -2.426 0.135 +ATOM 24 CA ALA 13 18.582 -20.075 0.198 0.010 +ATOM 25 CB ALA 13 19.150 -20.569 0.255 0.020 +ATOM 26 CA CYS 14 19.577 -16.394 -0.296 0.009 +ATOM 27 CB CYS 14 18.494 -15.682 -0.508 0.016 +ATOM 28 CA ALA 15 22.406 -14.224 1.116 0.034 +ATOM 29 CB ALA 15 23.137 -14.120 1.199 0.111 +ATOM 30 CA ALA 16 22.651 -10.366 0.632 0.010 +ATOM 31 CB ALA 16 22.481 -9.688 0.945 0.009 +ATOM 32 CA ALA 17 25.991 -8.590 0.178 0.018 +ATOM 33 CB ALA 17 26.589 -8.669 0.306 0.039 +ATOM 34 CA GLY 18 26.757 -7.435 -3.316 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 9 27 +ENDMDL diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small.inp b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small.inp new file mode 100644 index 0000000..7d2775f --- /dev/null +++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small.inp @@ -0,0 +1,14 @@ +small +SEED=-1111333 MD ONE_LETTER pdbstart UNRES_PDB +nstep=5000 dt=0.01 ntwe=1 ntwx=300 lang=0 t_bath=300 & +reset_moment=1000 reset_vel=0 damax=5.0 eq_time=1000 MDPDB PRINT_COMPON rest & + +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 & +CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 dyn_ss +ss.pdb +2 5 14 +0 5 14 + 0 diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small.intin b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small.out_GB000 b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small.out_GB000 new file mode 100644 index 0000000..c725502 --- /dev/null +++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small.out_GB000 @@ -0,0 +1,10351 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : small.inp + Output file : small.out_GB000 + + Sidechain potential file : + /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16- + 10-8k + SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm + Electrostatic potential file : + /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm + Bending parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm + Threading database : + /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 3.1 build 39 + compiled Fri Nov 9 14:19:03 2012 + compiled by czarek@piasek3 + OS name: Linux + OS release: 2.6.32-42-generic + OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ 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(4)= 0 0 -16 + -62756 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +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: 5000 + Initial time step of numerical integration: 0.01000 natural units + 0.48900 fs +Maximum acceleration threshold to reduce the time step/increase split number: 5.00000 +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: 1 + Frequency of coordinate output: 300 +Microcanonical mode calculation + +===== Calculation restarted ==== + + +============================== 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= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 11.1621168104436 AKTH + 8.13134337184633 AKCT 8.87055640565054 + V1SS -0.798350076508549 V2SS 5.62541118725005 V3SS + 10.1272185631177 + EBR -5.50000000000000 SS_DEPTH -5.46701011744817 + HT -1.40133843152500 +PDB data will be read from file ss.pdb + Nres: 18 +Backbone and SC coordinates as read from the PDB + 1 10 GLY 18.887 -10.163 -10.608 18.887 -10.163 -10.608 + 2 9 ALA 18.562 -9.885 -6.834 18.353 -9.134 -6.608 + 3 9 ALA 16.754 -11.361 -3.915 16.860 -12.098 -3.836 + 4 9 ALA 16.762 -9.897 -0.433 16.145 -9.572 -0.328 + 5 1 CYS 15.755 -12.524 2.082 16.051 -13.633 1.487 + 6 9 ALA 15.104 -12.916 5.816 14.965 -12.382 6.257 + 7 9 ALA 12.233 -15.298 5.159 11.752 -15.096 4.590 + 8 9 ALA 12.615 -18.906 4.131 12.996 -18.890 4.861 + 9 9 ALA 9.909 -21.356 3.181 9.333 -20.985 3.212 + 10 9 ALA 10.743 -20.954 -0.478 10.850 -20.324 -0.915 + 11 9 ALA 12.566 -23.869 -1.971 12.731 -24.062 -2.616 + 12 9 ALA 15.810 -21.927 -1.726 15.774 -21.687 -2.426 + 13 9 ALA 18.582 -20.075 0.198 19.150 -20.569 0.255 + 14 1 CYS 19.577 -16.394 -0.296 18.494 -15.682 -0.508 + 15 9 ALA 22.406 -14.224 1.116 23.137 -14.120 1.199 + 16 9 ALA 22.651 -10.366 0.632 22.481 -9.688 0.945 + 17 9 ALA 25.991 -8.590 0.178 26.589 -8.669 0.306 + 18 10 GLY 26.757 -7.435 -3.316 26.757 -7.435 -3.316 +nsup= 18 nstart_sup= 1 + After sideadd + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 +ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902 +ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306 +ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108 +CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565 +ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329 +ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931 +ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360 +ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141 +ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303 +ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909 +ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619 +ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009 +CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166 +ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633 +ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437 +ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120 +GLY 18 3.759 115.636 105.386 0.000 0.000 0.000 + ITEL + 1 10 1 + 2 9 1 + 3 9 1 + 4 9 1 + 5 1 1 + 6 9 1 + 7 9 1 + 8 9 1 + 9 9 1 + 10 9 1 + 11 9 1 + 12 9 1 + 13 9 1 + 14 1 1 + 15 9 1 + 16 9 1 + 17 9 1 + ns= 2 iss: 5 14 + nss= 0 ihpb,jhpb: +Boundaries in phi angle sampling: +GLY 1 -180.0 180.0 +ALA 2 -180.0 180.0 +ALA 3 -180.0 180.0 +ALA 4 -180.0 180.0 +CYS 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 +ALA 12 -180.0 180.0 +ALA 13 -180.0 180.0 +CYS 14 -180.0 180.0 +ALA 15 -180.0 180.0 +ALA 16 -180.0 180.0 +ALA 17 -180.0 180.0 +GLY 18 -180.0 180.0 + NZ_START= 1 NZ_END= 18 + IZ_SC= 0 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 +ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902 +ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306 +ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108 +CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565 +ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329 +ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931 +ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360 +ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141 +ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303 +ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909 +ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619 +ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009 +CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166 +ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633 +ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437 +ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120 +GLY 18 3.759 115.636 105.386 0.000 0.000 0.000 + +The chain contains 2 disulfide-bridging cysteines. + 5 14 + Running with dynamic disulfide-bond formation + Processor 0 CG group 0 absolute rank 0 nhpb + 0 link_start= 1 link_end 0 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + File small_000.rst does not exist + Initial velocities randomly generated + Initial velocities + 0 0.33890 0.02320 0.23659 0.00000 0.00000 0.00000 + 1 -0.15077 -0.23023 -0.18811 0.00000 0.00000 0.00000 + 2 -0.14850 0.36395 0.17819 -0.06593 0.14268 0.01033 + 3 -0.01216 -0.31272 -0.40265 -0.27199 0.03880 -0.26248 + 4 0.13139 0.25689 0.25345 -0.06906 0.09806 0.19560 + 5 -0.27858 -0.01261 0.04461 -0.15425 -0.01325 -0.02214 + 6 0.09914 0.11979 0.14915 -0.11171 -0.17646 -0.10207 + 7 -0.15740 -0.32760 -0.08342 -0.15559 -0.17162 -0.27142 + 8 -0.01757 0.19689 -0.31981 -0.04208 0.07236 -0.23178 + 9 0.29843 -0.21826 0.12725 0.01235 -0.10442 -0.18484 + 10 -0.35680 0.17980 -0.11210 -0.00509 -0.02006 0.01600 + 11 0.42311 -0.07463 0.22371 0.30508 -0.03813 0.04260 + 12 -0.28440 -0.17000 -0.23671 -0.06923 -0.11283 -0.12729 + 13 0.12013 0.21611 0.14782 0.07641 0.09993 0.18719 + 14 0.15808 0.02556 -0.12952 -0.10167 -0.08786 -0.15044 + 15 -0.16543 -0.08643 0.20762 0.03124 -0.00978 0.12744 + 16 0.07008 0.14536 -0.28387 0.01006 0.26396 -0.15863 + 17 -0.12394 -0.22493 0.30015 -0.38318 -0.15223 0.30217 + 18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + -1.942234132913985E-017 -2.274688624133496E-018 -1.784755689704743E-017 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ALA( 2) 3.79816 0.00000 0.00000 4.09557 0.41221 0.63276 +ALA( 3) 6.74526 -2.29838 0.00000 6.76075 -2.76877 -0.58236 +ALA( 4) 10.31159 -1.20121 0.58755 10.49251 -1.37922 1.24552 +CYS( 5) 12.70448 -3.80621 -0.72715 12.00677 -4.42453 -1.62291 +ALA( 6) 16.44175 -4.52019 -0.93521 16.93092 -4.21944 -0.52386 +ALA( 7) 15.86025 -8.21957 -0.36540 15.35081 -8.39881 0.18621 +ALA( 8) 14.54201 -10.62082 -2.95704 15.23594 -10.34816 -3.30696 +ALA( 9) 13.65028 -14.25975 -2.52064 13.75752 -14.37646 -1.85337 +ALA( 10) 9.97261 -13.41422 -2.44808 9.57534 -12.87986 -2.05316 +ALA( 11) 8.11976 -14.33184 -5.57450 7.45061 -14.36484 -5.75243 +ALA( 12) 8.22776 -10.70552 -6.66675 7.55286 -10.55609 -6.40015 +ALA( 13) 10.03788 -7.45810 -7.66343 10.00976 -7.43698 -8.41753 +CYS( 14) 9.73131 -4.07719 -5.85807 9.66544 -4.28710 -4.56332 +ALA( 15) 11.05109 -0.55921 -6.62480 11.07862 0.01250 -7.09856 +ALA( 16) 10.83158 2.44432 -4.15315 11.20676 2.82955 -3.60782 +ALA( 17) 10.22466 6.01060 -5.34864 10.29490 6.35777 -5.85338 +GLY( 18) 6.77188 7.36501 -4.73819 6.77188 7.36501 -4.73819 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 +ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902 +ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306 +ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108 +CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565 +ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329 +ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931 +ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360 +ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141 +ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303 +ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909 +ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619 +ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009 +CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166 +ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633 +ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437 +ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120 +GLY 18 3.759 115.636 105.386 0.000 180.000 180.000 + SSBOND_E_FORM 0.00 300.0 5 14 + dyn_ssbond_ene -4.99323973556562 + SSBOND_FORM 0.00 300.0 5 14 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -3.422318E+01 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.284609E+01 WEIGHT= 1.593040E+00 (SC-p) +EES= -1.045287E+01 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -2.004779E+01 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 1.857136E+01 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.634855E+01 WEIGHT= 1.138730E+00 (bending) +ESC= 5.355337E+01 WEIGHT= 1.625800E-01 (SC local) +ETORS= 8.666828E+00 WEIGHT= 1.985990E+00 (torsional) +ETORSD= -6.630800E-01 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -8.168927E+00 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= 1.099339E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 4.828306E+00 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= 7.195922E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= -5.500000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 4.145554E-01 (total) + +Initial: + Kinetic energy 3.03426E+01 + potential energy 4.14555E-01 + total energy 3.07572E+01 + + maximum acceleration 6.47995E+01 + + dyn_ssbond_ene -4.98948276413721 + dyn_ssbond_ene -4.98567582657971 + dyn_ssbond_ene -4.98181834984520 + dyn_ssbond_ene -4.97790946346179 + dyn_ssbond_ene -4.97394802966017 + dyn_ssbond_ene -4.96993269756970 + dyn_ssbond_ene -4.96586197637466 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a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small_GB000.mol2 b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small_GB000.pdb b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small_GB000.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small_GB000.stat b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small_GB000.stat new file mode 100644 index 0000000..1680a30 --- /dev/null +++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small_GB000.stat @@ -0,0 +1,5001 @@ + 0 0.00 30.343 0.415 30.757 64.799 299.574 300.000 8.016 0 -34.223 12.846 -10.453 -16.349 53.553 8.667 -0.663 -8.169 0.000 0.000 10.993 4.828 7.196 0.000 0.000 0.000 0.000 18.571 -20.048 0.000 + 1 0.01 32.558 0.986 33.544 2.621 321.443 300.000 8.015 0 -34.225 12.852 -10.452 -16.340 53.646 8.664 -0.663 -8.168 0.000 0.000 11.004 4.832 7.195 0.000 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8.173 0 -25.176 54.520 -174.362 19.208 340.163 13.347 1.461 -15.524 0.000 0.000 15.422 -7.990 1.993 0.000 0.000 0.000 0.000 33027.635 32593.812 0.000 + 1870 1.13 54962.514 36754.635 91717.150 0.005 542646.705 300.000 8.173 0 -25.176 54.476 -174.450 19.210 340.174 13.348 1.461 -15.526 0.000 0.000 15.425 -7.993 1.994 0.000 0.000 0.000 0.000 33026.338 32633.284 0.000 + 1871 1.13 54959.452 36757.697 91717.149 0.005 542616.468 300.000 8.173 0 -25.176 54.432 -174.537 19.211 340.186 13.348 1.461 -15.527 0.000 0.000 15.427 -7.996 1.994 0.000 0.000 0.000 0.000 33025.042 32672.797 0.000 + 1872 1.13 54956.384 36760.764 91717.148 0.005 542586.180 300.000 8.173 0 -25.175 54.388 -174.625 19.213 340.197 13.348 1.461 -15.529 0.000 0.000 15.429 -7.999 1.994 0.000 0.000 0.000 0.000 33023.745 32712.351 0.000 + 1873 1.13 54953.311 36763.836 91717.147 0.005 542555.841 300.000 8.173 0 -25.175 54.344 -174.713 19.214 340.208 13.348 1.461 -15.531 0.000 0.000 15.431 -8.002 1.994 0.000 0.000 0.000 0.000 33022.449 32751.947 0.000 + 1874 1.13 54950.233 36766.913 91717.146 0.005 542525.452 300.000 8.173 0 -25.175 54.300 -174.801 19.216 340.220 13.348 1.461 -15.532 0.000 0.000 15.434 -8.005 1.994 0.000 0.000 0.000 0.000 33021.154 32791.584 0.000 + 1875 1.13 54947.150 36769.996 91717.145 0.005 542495.012 300.000 8.173 0 -25.175 54.256 -174.889 19.217 340.231 13.348 1.461 -15.534 0.000 0.000 15.436 -8.008 1.994 0.000 0.000 0.000 0.000 33019.859 32831.263 0.000 + 1876 1.13 54944.062 36773.083 91717.145 0.005 542464.521 300.000 8.173 0 -25.175 54.212 -174.977 19.219 340.242 13.348 1.461 -15.536 0.000 0.000 15.438 -8.011 1.994 0.000 0.000 0.000 0.000 33018.564 32870.983 0.000 + 1877 1.13 54940.968 36776.176 91717.144 0.005 542433.980 300.000 8.173 0 -25.175 54.168 -175.064 19.221 340.254 13.348 1.461 -15.537 0.000 0.000 15.440 -8.014 1.994 0.000 0.000 0.000 0.000 33017.270 32910.745 0.000 + 1878 1.13 54937.870 36779.273 91717.143 0.005 542403.388 300.000 8.173 0 -25.175 54.125 -175.152 19.222 340.265 13.348 1.460 -15.539 0.000 0.000 15.443 -8.017 1.994 0.000 0.000 0.000 0.000 33015.976 32950.548 0.000 + 1879 1.13 54934.766 36782.376 91717.142 0.005 542372.745 300.000 8.173 0 -25.175 54.081 -175.240 19.224 340.276 13.348 1.460 -15.541 0.000 0.000 15.445 -8.020 1.994 0.000 0.000 0.000 0.000 33014.682 32990.392 0.000 + 1880 1.13 54931.657 36785.484 91717.141 0.005 542342.051 300.000 8.173 0 -25.175 54.037 -175.328 19.225 340.288 13.348 1.460 -15.543 0.000 0.000 15.447 -8.023 1.994 0.000 0.000 0.000 0.000 33013.389 33030.279 0.000 + 1881 1.13 54928.543 36788.598 91717.141 0.005 542311.307 300.000 8.173 0 -25.175 53.994 -175.416 19.227 340.299 13.349 1.460 -15.544 0.000 0.000 15.449 -8.026 1.994 0.000 0.000 0.000 0.000 33012.096 33070.206 0.000 + 1882 1.13 54925.424 36791.716 91717.140 0.005 542280.511 300.000 8.173 0 -25.175 53.950 -175.504 19.228 340.310 13.349 1.460 -15.546 0.000 0.000 15.452 -8.029 1.994 0.000 0.000 0.000 0.000 33010.803 33110.176 0.000 + 1883 1.13 54922.300 36794.839 91717.139 0.005 542249.665 300.000 8.173 0 -25.175 53.907 -175.592 19.230 340.321 13.349 1.460 -15.548 0.000 0.000 15.454 -8.032 1.994 0.000 0.000 0.000 0.000 33009.511 33150.186 0.000 + 1884 1.13 54919.170 36797.968 91717.138 0.005 542218.768 300.000 8.173 0 -25.175 53.863 -175.681 19.231 340.333 13.349 1.460 -15.549 0.000 0.000 15.456 -8.035 1.994 0.000 0.000 0.000 0.000 33008.219 33190.239 0.000 + 1885 1.13 54916.036 36801.102 91717.137 0.005 542187.820 300.000 8.173 0 -25.175 53.820 -175.769 19.233 340.344 13.349 1.460 -15.551 0.000 0.000 15.459 -8.038 1.994 0.000 0.000 0.000 0.000 33006.928 33230.333 0.000 + 1886 1.13 54912.896 36804.241 91717.136 0.005 542156.821 300.000 8.173 0 -25.175 53.776 -175.857 19.234 340.355 13.349 1.460 -15.553 0.000 0.000 15.461 -8.041 1.994 0.000 0.000 0.000 0.000 33005.637 33270.468 0.000 + 1887 1.13 54909.751 36807.385 91717.136 0.005 542125.772 300.000 8.173 0 -25.175 53.733 -175.945 19.236 340.367 13.349 1.460 -15.554 0.000 0.000 15.463 -8.044 1.994 0.000 0.000 0.000 0.000 33004.346 33310.646 0.000 + 1888 1.13 54906.601 36810.534 91717.135 0.005 542094.671 300.000 8.173 0 -25.175 53.690 -176.033 19.238 340.378 13.349 1.460 -15.556 0.000 0.000 15.465 -8.047 1.994 0.000 0.000 0.000 0.000 33003.056 33350.865 0.000 + 1889 1.13 54903.446 36813.688 91717.134 0.005 542063.519 300.000 8.173 0 -25.175 53.647 -176.122 19.239 340.389 13.349 1.459 -15.558 0.000 0.000 15.468 -8.050 1.994 0.000 0.000 0.000 0.000 33001.766 33391.126 0.000 + 1890 1.13 54900.285 36816.848 91717.133 0.005 542032.317 300.000 8.173 0 -25.175 53.604 -176.210 19.241 340.401 13.349 1.459 -15.559 0.000 0.000 15.470 -8.053 1.994 0.000 0.000 0.000 0.000 33000.476 33431.428 0.000 + 1891 1.13 54897.120 36820.013 91717.132 0.005 542001.063 300.000 8.173 0 -25.175 53.561 -176.298 19.242 340.412 13.350 1.459 -15.561 0.000 0.000 15.472 -8.056 1.995 0.000 0.000 0.000 0.000 32999.187 33471.772 0.000 + 1892 1.13 54893.949 36823.183 91717.132 0.005 541969.759 300.000 8.173 0 -25.174 53.518 -176.387 19.244 340.423 13.350 1.459 -15.563 0.000 0.000 15.475 -8.059 1.995 0.000 0.000 0.000 0.000 32997.898 33512.158 0.000 + 1893 1.13 54890.773 36826.358 91717.131 0.005 541938.403 300.000 8.173 0 -25.174 53.475 -176.475 19.245 340.435 13.350 1.459 -15.564 0.000 0.000 15.477 -8.062 1.995 0.000 0.000 0.000 0.000 32996.609 33552.586 0.000 + 1894 1.13 54887.592 36829.538 91717.130 0.005 541906.996 300.000 8.173 0 -25.174 53.432 -176.563 19.247 340.446 13.350 1.459 -15.566 0.000 0.000 15.479 -8.065 1.995 0.000 0.000 0.000 0.000 32995.321 33593.055 0.000 + 1895 1.13 54884.406 36832.723 91717.129 0.005 541875.539 300.000 8.173 0 -25.174 53.389 -176.652 19.248 340.457 13.350 1.459 -15.568 0.000 0.000 15.481 -8.068 1.995 0.000 0.000 0.000 0.000 32994.033 33633.566 0.000 + 1896 1.13 54881.214 36835.914 91717.128 0.005 541844.030 300.000 8.173 0 -25.174 53.346 -176.740 19.250 340.469 13.350 1.459 -15.569 0.000 0.000 15.484 -8.071 1.995 0.000 0.000 0.000 0.000 32992.746 33674.119 0.000 + 1897 1.13 54878.018 36839.110 91717.128 0.005 541812.470 300.000 8.173 0 -25.174 53.303 -176.829 19.251 340.480 13.350 1.459 -15.571 0.000 0.000 15.486 -8.074 1.995 0.000 0.000 0.000 0.000 32991.458 33714.714 0.000 + 1898 1.13 54874.816 36842.311 91717.127 0.005 541780.859 300.000 8.173 0 -25.174 53.260 -176.917 19.253 340.491 13.350 1.459 -15.573 0.000 0.000 15.488 -8.077 1.995 0.000 0.000 0.000 0.000 32990.172 33755.351 0.000 + 1899 1.13 54871.609 36845.517 91717.126 0.005 541749.197 300.000 8.173 0 -25.174 53.218 -177.006 19.254 340.503 13.350 1.459 -15.575 0.000 0.000 15.491 -8.080 1.995 0.000 0.000 0.000 0.000 32988.885 33796.030 0.000 + 1900 1.13 54868.397 36848.728 91717.125 0.005 541717.483 300.000 8.173 0 -25.174 53.175 -177.094 19.256 340.514 13.350 1.459 -15.576 0.000 0.000 15.493 -8.083 1.995 0.000 0.000 0.000 0.000 32987.599 33836.750 0.000 + 1901 1.13 54865.180 36851.945 91717.124 0.005 541685.719 300.000 8.173 0 -25.174 53.133 -177.183 19.257 340.525 13.351 1.458 -15.578 0.000 0.000 15.495 -8.086 1.995 0.000 0.000 0.000 0.000 32986.314 33877.512 0.000 + 1902 1.13 54861.957 36855.166 91717.124 0.005 541653.903 300.000 8.173 0 -25.174 53.090 -177.272 19.259 340.537 13.351 1.458 -15.580 0.000 0.000 15.497 -8.089 1.995 0.000 0.000 0.000 0.000 32985.028 33918.317 0.000 + 1903 1.13 54858.730 36858.393 91717.123 0.005 541622.036 300.000 8.173 0 -25.174 53.048 -177.360 19.260 340.548 13.351 1.458 -15.581 0.000 0.000 15.500 -8.092 1.995 0.000 0.000 0.000 0.000 32983.743 33959.163 0.000 + 1904 1.13 54855.497 36861.625 91717.122 0.005 541590.118 300.000 8.173 0 -25.174 53.005 -177.449 19.262 340.559 13.351 1.458 -15.583 0.000 0.000 15.502 -8.095 1.995 0.000 0.000 0.000 0.000 32982.459 34000.051 0.000 + 1905 1.13 54852.259 36864.863 91717.121 0.005 541558.148 300.000 8.173 0 -25.174 52.963 -177.538 19.263 340.571 13.351 1.458 -15.585 0.000 0.000 15.504 -8.098 1.995 0.000 0.000 0.000 0.000 32981.175 34040.981 0.000 + 1906 1.13 54849.015 36868.105 91717.120 0.005 541526.128 300.000 8.173 0 -25.174 52.921 -177.627 19.264 340.582 13.351 1.458 -15.586 0.000 0.000 15.507 -8.101 1.995 0.000 0.000 0.000 0.000 32979.891 34081.953 0.000 + 1907 1.13 54845.767 36871.353 91717.120 0.005 541494.056 300.000 8.173 0 -25.174 52.878 -177.715 19.266 340.593 13.351 1.458 -15.588 0.000 0.000 15.509 -8.104 1.995 0.000 0.000 0.000 0.000 32978.607 34122.968 0.000 + 1908 1.13 54842.513 36874.605 91717.119 0.005 541461.932 300.000 8.173 0 -25.174 52.836 -177.804 19.267 340.604 13.351 1.458 -15.590 0.000 0.000 15.511 -8.107 1.995 0.000 0.000 0.000 0.000 32977.324 34164.024 0.000 + 1909 1.13 54839.254 36877.864 91717.118 0.005 541429.758 300.000 8.173 0 -25.174 52.794 -177.893 19.269 340.616 13.351 1.458 -15.591 0.000 0.000 15.513 -8.110 1.995 0.000 0.000 0.000 0.000 32976.041 34205.122 0.000 + 1910 1.13 54835.990 36881.127 91717.117 0.005 541397.532 300.000 8.173 0 -25.174 52.752 -177.982 19.270 340.627 13.351 1.458 -15.593 0.000 0.000 15.516 -8.113 1.995 0.000 0.000 0.000 0.000 32974.759 34246.262 0.000 + 1911 1.13 54832.721 36884.395 91717.116 0.005 541365.255 300.000 8.173 0 -25.174 52.710 -178.071 19.272 340.638 13.351 1.458 -15.595 0.000 0.000 15.518 -8.116 1.995 0.000 0.000 0.000 0.000 32973.477 34287.445 0.000 + 1912 1.13 54829.447 36887.669 91717.116 0.005 541332.926 300.000 8.173 0 -25.173 52.668 -178.160 19.273 340.650 13.352 1.457 -15.597 0.000 0.000 15.520 -8.119 1.996 0.000 0.000 0.000 0.000 32972.195 34328.669 0.000 + 1913 1.13 54826.167 36890.948 91717.115 0.005 541300.546 300.000 8.173 0 -25.173 52.626 -178.249 19.275 340.661 13.352 1.457 -15.598 0.000 0.000 15.523 -8.122 1.996 0.000 0.000 0.000 0.000 32970.914 34369.936 0.000 + 1914 1.13 54822.882 36894.232 91717.114 0.005 541268.114 300.000 8.173 0 -25.173 52.584 -178.338 19.276 340.672 13.352 1.457 -15.600 0.000 0.000 15.525 -8.125 1.996 0.000 0.000 0.000 0.000 32969.633 34411.244 0.000 + 1915 1.13 54819.592 36897.521 91717.113 0.005 541235.631 300.000 8.173 0 -25.173 52.542 -178.427 19.278 340.684 13.352 1.457 -15.602 0.000 0.000 15.527 -8.128 1.996 0.000 0.000 0.000 0.000 32968.353 34452.595 0.000 + 1916 1.13 54816.297 36900.816 91717.112 0.005 541203.097 300.000 8.173 0 -25.173 52.500 -178.516 19.279 340.695 13.352 1.457 -15.603 0.000 0.000 15.530 -8.131 1.996 0.000 0.000 0.000 0.000 32967.072 34493.988 0.000 + 1917 1.13 54812.996 36904.115 91717.112 0.005 541170.511 300.000 8.173 0 -25.173 52.459 -178.605 19.280 340.706 13.352 1.457 -15.605 0.000 0.000 15.532 -8.134 1.996 0.000 0.000 0.000 0.000 32965.792 34535.423 0.000 + 1918 1.13 54809.691 36907.420 91717.111 0.005 541137.874 300.000 8.173 0 -25.173 52.417 -178.694 19.282 340.718 13.352 1.457 -15.607 0.000 0.000 15.534 -8.137 1.996 0.000 0.000 0.000 0.000 32964.513 34576.900 0.000 + 1919 1.13 54806.380 36910.730 91717.110 0.005 541105.185 300.000 8.173 0 -25.173 52.375 -178.783 19.283 340.729 13.352 1.457 -15.608 0.000 0.000 15.537 -8.140 1.996 0.000 0.000 0.000 0.000 32963.234 34618.420 0.000 + 1920 1.13 54803.064 36914.046 91717.109 0.005 541072.445 300.000 8.173 0 -25.173 52.334 -178.872 19.285 340.740 13.352 1.457 -15.610 0.000 0.000 15.539 -8.143 1.996 0.000 0.000 0.000 0.000 32961.955 34659.982 0.000 + 1921 1.13 54799.742 36917.366 91717.108 0.005 541039.653 300.000 8.173 0 -25.173 52.292 -178.961 19.286 340.752 13.352 1.457 -15.612 0.000 0.000 15.541 -8.146 1.996 0.000 0.000 0.000 0.000 32960.677 34701.586 0.000 + 1922 1.13 54796.416 36920.692 91717.108 0.005 541006.810 300.000 8.173 0 -25.173 52.251 -179.051 19.288 340.763 13.353 1.457 -15.613 0.000 0.000 15.543 -8.149 1.996 0.000 0.000 0.000 0.000 32959.399 34743.232 0.000 + 1923 1.13 54793.084 36924.023 91717.107 0.005 540973.915 300.000 8.173 0 -25.173 52.209 -179.140 19.289 340.774 13.353 1.456 -15.615 0.000 0.000 15.546 -8.152 1.996 0.000 0.000 0.000 0.000 32958.121 34784.920 0.000 + 1924 1.13 54789.747 36927.359 91717.106 0.005 540940.968 300.000 8.173 0 -25.173 52.168 -179.229 19.290 340.786 13.353 1.456 -15.617 0.000 0.000 15.548 -8.155 1.996 0.000 0.000 0.000 0.000 32956.844 34826.651 0.000 + 1925 1.13 54786.405 36930.701 91717.105 0.005 540907.970 300.000 8.173 0 -25.173 52.126 -179.319 19.292 340.797 13.353 1.456 -15.619 0.000 0.000 15.550 -8.158 1.996 0.000 0.000 0.000 0.000 32955.567 34868.424 0.000 + 1926 1.13 54783.057 36934.047 91717.104 0.005 540874.920 300.000 8.173 0 -25.173 52.085 -179.408 19.293 340.808 13.353 1.456 -15.620 0.000 0.000 15.553 -8.161 1.996 0.000 0.000 0.000 0.000 32954.290 34910.239 0.000 + 1927 1.13 54779.704 36937.399 91717.104 0.005 540841.819 300.000 8.173 0 -25.173 52.044 -179.497 19.295 340.819 13.353 1.456 -15.622 0.000 0.000 15.555 -8.164 1.996 0.000 0.000 0.000 0.000 32953.014 34952.097 0.000 + 1928 1.13 54776.347 36940.756 91717.103 0.005 540808.666 300.000 8.173 0 -25.173 52.003 -179.587 19.296 340.831 13.353 1.456 -15.624 0.000 0.000 15.557 -8.167 1.996 0.000 0.000 0.000 0.000 32951.738 34993.997 0.000 + 1929 1.13 54772.983 36944.119 91717.102 0.005 540775.461 300.000 8.173 0 -25.173 51.962 -179.676 19.297 340.842 13.353 1.456 -15.625 0.000 0.000 15.560 -8.170 1.996 0.000 0.000 0.000 0.000 32950.462 35035.939 0.000 + 1930 1.13 54769.615 36947.486 91717.101 0.005 540742.205 300.000 8.173 0 -25.173 51.920 -179.766 19.299 340.853 13.353 1.456 -15.627 0.000 0.000 15.562 -8.173 1.996 0.000 0.000 0.000 0.000 32949.187 35077.924 0.000 + 1931 1.13 54766.241 36950.859 91717.101 0.005 540708.897 300.000 8.173 0 -25.172 51.879 -179.855 19.300 340.865 13.353 1.456 -15.629 0.000 0.000 15.564 -8.176 1.996 0.000 0.000 0.000 0.000 32947.912 35119.951 0.000 + 1932 1.13 54762.863 36954.237 91717.100 0.005 540675.538 300.000 8.173 0 -25.172 51.838 -179.945 19.302 340.876 13.353 1.456 -15.630 0.000 0.000 15.567 -8.179 1.997 0.000 0.000 0.000 0.000 32946.638 35162.020 0.000 + 1933 1.13 54759.478 36957.621 91717.099 0.005 540642.126 300.000 8.173 0 -25.172 51.798 -180.034 19.303 340.887 13.354 1.456 -15.632 0.000 0.000 15.569 -8.182 1.997 0.000 0.000 0.000 0.000 32945.364 35204.132 0.000 + 1934 1.13 54756.089 36961.009 91717.098 0.005 540608.663 300.000 8.173 0 -25.172 51.757 -180.124 19.304 340.899 13.354 1.456 -15.634 0.000 0.000 15.571 -8.185 1.997 0.000 0.000 0.000 0.000 32944.090 35246.286 0.000 + 1935 1.13 54752.694 36964.403 91717.097 0.005 540575.148 300.000 8.173 0 -25.172 51.716 -180.213 19.306 340.910 13.354 1.455 -15.636 0.000 0.000 15.574 -8.188 1.997 0.000 0.000 0.000 0.000 32942.817 35288.483 0.000 + 1936 1.13 54749.295 36967.802 91717.097 0.005 540541.582 300.000 8.173 0 -25.172 51.675 -180.303 19.307 340.921 13.354 1.455 -15.637 0.000 0.000 15.576 -8.191 1.997 0.000 0.000 0.000 0.000 32941.544 35330.722 0.000 + 1937 1.13 54745.890 36971.206 91717.096 0.005 540507.964 300.000 8.173 0 -25.172 51.634 -180.392 19.308 340.933 13.354 1.455 -15.639 0.000 0.000 15.578 -8.194 1.997 0.000 0.000 0.000 0.000 32940.271 35373.003 0.000 + 1938 1.13 54742.479 36974.616 91717.095 0.005 540474.293 300.000 8.173 0 -25.172 51.594 -180.482 19.310 340.944 13.354 1.455 -15.641 0.000 0.000 15.581 -8.197 1.997 0.000 0.000 0.000 0.000 32938.999 35415.328 0.000 + 1939 1.13 54739.064 36978.031 91717.094 0.005 540440.571 300.000 8.173 0 -25.172 51.553 -180.572 19.311 340.955 13.354 1.455 -15.642 0.000 0.000 15.583 -8.200 1.997 0.000 0.000 0.000 0.000 32937.727 35457.694 0.000 + 1940 1.13 54735.643 36981.451 91717.094 0.005 540406.798 300.000 8.173 0 -25.172 51.512 -180.662 19.313 340.967 13.354 1.455 -15.644 0.000 0.000 15.585 -8.203 1.997 0.000 0.000 0.000 0.000 32936.455 35500.103 0.000 + 1941 1.13 54732.217 36984.876 91717.093 0.005 540372.972 300.000 8.173 0 -25.172 51.472 -180.751 19.314 340.978 13.354 1.455 -15.646 0.000 0.000 15.588 -8.206 1.997 0.000 0.000 0.000 0.000 32935.184 35542.555 0.000 + 1942 1.13 54728.786 36988.306 91717.092 0.005 540339.095 300.000 8.173 0 -25.172 51.431 -180.841 19.315 340.989 13.354 1.455 -15.647 0.000 0.000 15.590 -8.209 1.997 0.000 0.000 0.000 0.000 32933.913 35585.049 0.000 + 1943 1.13 54725.349 36991.742 91717.091 0.005 540305.166 300.000 8.173 0 -25.172 51.391 -180.931 19.317 341.000 13.355 1.455 -15.649 0.000 0.000 15.592 -8.213 1.997 0.000 0.000 0.000 0.000 32932.643 35627.585 0.000 + 1944 1.13 54721.907 36995.183 91717.090 0.005 540271.184 300.000 8.173 0 -25.172 51.350 -181.021 19.318 341.012 13.355 1.455 -15.651 0.000 0.000 15.595 -8.216 1.997 0.000 0.000 0.000 0.000 32931.373 35670.165 0.000 + 1945 1.13 54718.460 36998.630 91717.090 0.005 540237.151 300.000 8.173 0 -25.172 51.310 -181.111 19.319 341.023 13.355 1.455 -15.653 0.000 0.000 15.597 -8.219 1.997 0.000 0.000 0.000 0.000 32930.103 35712.786 0.000 + 1946 1.13 54715.008 37002.081 91717.089 0.005 540203.067 300.000 8.173 0 -25.172 51.270 -181.201 19.321 341.034 13.355 1.454 -15.654 0.000 0.000 15.599 -8.222 1.997 0.000 0.000 0.000 0.000 32928.834 35755.451 0.000 + 1947 1.13 54711.550 37005.538 91717.088 0.005 540168.930 300.000 8.173 0 -25.172 51.229 -181.290 19.322 341.046 13.355 1.454 -15.656 0.000 0.000 15.602 -8.225 1.997 0.000 0.000 0.000 0.000 32927.565 35798.158 0.000 + 1948 1.13 54708.087 37009.000 91717.087 0.005 540134.741 300.000 8.173 0 -25.172 51.189 -181.380 19.323 341.057 13.355 1.454 -15.658 0.000 0.000 15.604 -8.228 1.997 0.000 0.000 0.000 0.000 32926.296 35840.907 0.000 + 1949 1.13 54704.619 37012.467 91717.087 0.005 540100.500 300.000 8.173 0 -25.172 51.149 -181.470 19.325 341.068 13.355 1.454 -15.659 0.000 0.000 15.606 -8.231 1.997 0.000 0.000 0.000 0.000 32925.028 35883.699 0.000 + 1950 1.13 54701.146 37015.940 91717.086 0.005 540066.208 300.000 8.173 0 -25.172 51.109 -181.560 19.326 341.080 13.355 1.454 -15.661 0.000 0.000 15.609 -8.234 1.997 0.000 0.000 0.000 0.000 32923.760 35926.534 0.000 + 1951 1.13 54697.667 37019.418 91717.085 0.005 540031.863 300.000 8.173 0 -25.171 51.069 -181.650 19.327 341.091 13.355 1.454 -15.663 0.000 0.000 15.611 -8.237 1.997 0.000 0.000 0.000 0.000 32922.492 35969.412 0.000 + 1952 1.13 54694.183 37022.901 91717.084 0.005 539997.467 300.000 8.173 0 -25.171 51.029 -181.741 19.329 341.102 13.355 1.454 -15.664 0.000 0.000 15.613 -8.240 1.997 0.000 0.000 0.000 0.000 32921.225 36012.332 0.000 + 1953 1.13 54690.694 37026.389 91717.083 0.005 539963.018 300.000 8.173 0 -25.171 50.989 -181.831 19.330 341.114 13.355 1.454 -15.666 0.000 0.000 15.616 -8.243 1.998 0.000 0.000 0.000 0.000 32919.958 36055.294 0.000 + 1954 1.13 54687.200 37029.883 91717.083 0.005 539928.517 300.000 8.173 0 -25.171 50.949 -181.921 19.331 341.125 13.356 1.454 -15.668 0.000 0.000 15.618 -8.246 1.998 0.000 0.000 0.000 0.000 32918.692 36098.300 0.000 + 1955 1.13 54683.700 37033.382 91717.082 0.005 539893.965 300.000 8.173 0 -25.171 50.909 -182.011 19.333 341.136 13.356 1.454 -15.670 0.000 0.000 15.620 -8.249 1.998 0.000 0.000 0.000 0.000 32917.426 36141.348 0.000 + 1956 1.13 54680.195 37036.886 91717.081 0.005 539859.360 300.000 8.173 0 -25.171 50.869 -182.101 19.334 341.148 13.356 1.454 -15.671 0.000 0.000 15.623 -8.252 1.998 0.000 0.000 0.000 0.000 32916.160 36184.439 0.000 + 1957 1.13 54676.685 37040.395 91717.080 0.005 539824.704 300.000 8.173 0 -25.171 50.830 -182.191 19.335 341.159 13.356 1.454 -15.673 0.000 0.000 15.625 -8.255 1.998 0.000 0.000 0.000 0.000 32914.894 36227.572 0.000 + 1958 1.13 54673.169 37043.910 91717.080 0.005 539789.995 300.000 8.173 0 -25.171 50.790 -182.281 19.336 341.170 13.356 1.453 -15.675 0.000 0.000 15.627 -8.258 1.998 0.000 0.000 0.000 0.000 32913.629 36270.749 0.000 + 1959 1.13 54669.649 37047.430 91717.079 0.005 539755.234 300.000 8.173 0 -25.171 50.750 -182.372 19.338 341.181 13.356 1.453 -15.676 0.000 0.000 15.630 -8.261 1.998 0.000 0.000 0.000 0.000 32912.365 36313.968 0.000 + 1960 1.13 54666.123 37050.956 91717.078 0.005 539720.421 300.000 8.173 0 -25.171 50.711 -182.462 19.339 341.193 13.356 1.453 -15.678 0.000 0.000 15.632 -8.264 1.998 0.000 0.000 0.000 0.000 32911.100 36357.229 0.000 + 1961 1.13 54662.591 37054.486 91717.077 0.005 539685.556 300.000 8.173 0 -25.171 50.671 -182.552 19.340 341.204 13.356 1.453 -15.680 0.000 0.000 15.635 -8.267 1.998 0.000 0.000 0.000 0.000 32909.836 36400.534 0.000 + 1962 1.13 54659.055 37058.022 91717.077 0.005 539650.639 300.000 8.173 0 -25.171 50.631 -182.643 19.342 341.215 13.356 1.453 -15.681 0.000 0.000 15.637 -8.270 1.998 0.000 0.000 0.000 0.000 32908.573 36443.881 0.000 + 1963 1.13 54655.513 37061.563 91717.076 0.005 539615.670 300.000 8.173 0 -25.171 50.592 -182.733 19.343 341.227 13.356 1.453 -15.683 0.000 0.000 15.639 -8.273 1.998 0.000 0.000 0.000 0.000 32907.309 36487.271 0.000 + 1964 1.13 54651.966 37065.109 91717.075 0.005 539580.649 300.000 8.173 0 -25.171 50.553 -182.823 19.344 341.238 13.356 1.453 -15.685 0.000 0.000 15.642 -8.276 1.998 0.000 0.000 0.000 0.000 32906.046 36530.704 0.000 + 1965 1.13 54648.413 37068.661 91717.074 0.005 539545.576 300.000 8.174 0 -25.171 50.513 -182.914 19.345 341.249 13.357 1.453 -15.687 0.000 0.000 15.644 -8.279 1.998 0.000 0.000 0.000 0.000 32904.784 36574.180 0.000 + 1966 1.13 54644.855 37072.218 91717.074 0.005 539510.450 300.000 8.174 0 -25.171 50.474 -183.004 19.347 341.261 13.357 1.453 -15.688 0.000 0.000 15.646 -8.282 1.998 0.000 0.000 0.000 0.000 32903.522 36617.698 0.000 + 1967 1.13 54641.292 37075.780 91717.073 0.005 539475.272 300.000 8.174 0 -25.171 50.435 -183.095 19.348 341.272 13.357 1.453 -15.690 0.000 0.000 15.649 -8.285 1.998 0.000 0.000 0.000 0.000 32902.260 36661.260 0.000 + 1968 1.13 54637.724 37079.348 91717.072 0.005 539440.043 300.000 8.174 0 -25.171 50.395 -183.185 19.349 341.283 13.357 1.453 -15.692 0.000 0.000 15.651 -8.288 1.998 0.000 0.000 0.000 0.000 32900.998 36704.864 0.000 + 1969 1.13 54634.151 37082.921 91717.071 0.005 539404.761 300.000 8.174 0 -25.171 50.356 -183.276 19.351 341.295 13.357 1.453 -15.693 0.000 0.000 15.653 -8.291 1.998 0.000 0.000 0.000 0.000 32899.737 36748.511 0.000 + 1970 1.13 54630.572 37086.499 91717.070 0.005 539369.426 300.000 8.174 0 -25.170 50.317 -183.366 19.352 341.306 13.357 1.452 -15.695 0.000 0.000 15.656 -8.294 1.998 0.000 0.000 0.000 0.000 32898.477 36792.201 0.000 + 1971 1.13 54626.988 37090.082 91717.070 0.005 539334.040 300.000 8.174 0 -25.170 50.278 -183.457 19.353 341.317 13.357 1.452 -15.697 0.000 0.000 15.658 -8.297 1.998 0.000 0.000 0.000 0.000 32897.216 36835.934 0.000 + 1972 1.13 54623.398 37093.671 91717.069 0.005 539298.601 300.000 8.174 0 -25.170 50.239 -183.547 19.354 341.328 13.357 1.452 -15.699 0.000 0.000 15.661 -8.300 1.998 0.000 0.000 0.000 0.000 32895.956 36879.709 0.000 + 1973 1.13 54619.803 37097.265 91717.068 0.005 539263.110 300.000 8.174 0 -25.170 50.200 -183.638 19.356 341.340 13.357 1.452 -15.700 0.000 0.000 15.663 -8.303 1.999 0.000 0.000 0.000 0.000 32894.697 36923.528 0.000 + 1974 1.13 54616.203 37100.864 91717.067 0.005 539227.567 300.000 8.174 0 -25.170 50.161 -183.729 19.357 341.351 13.357 1.452 -15.702 0.000 0.000 15.665 -8.306 1.999 0.000 0.000 0.000 0.000 32893.437 36967.389 0.000 + 1975 1.13 54612.598 37104.469 91717.067 0.005 539191.972 300.000 8.174 0 -25.170 50.122 -183.819 19.358 341.362 13.357 1.452 -15.704 0.000 0.000 15.668 -8.309 1.999 0.000 0.000 0.000 0.000 32892.178 37011.294 0.000 + 1976 1.13 54608.987 37108.078 91717.066 0.005 539156.324 300.000 8.174 0 -25.170 50.083 -183.910 19.359 341.374 13.358 1.452 -15.705 0.000 0.000 15.670 -8.312 1.999 0.000 0.000 0.000 0.000 32890.920 37055.241 0.000 + 1977 1.13 54605.372 37111.694 91717.065 0.005 539120.625 300.000 8.174 0 -25.170 50.044 -184.001 19.361 341.385 13.358 1.452 -15.707 0.000 0.000 15.672 -8.315 1.999 0.000 0.000 0.000 0.000 32889.661 37099.231 0.000 + 1978 1.13 54601.750 37115.314 91717.064 0.005 539084.873 300.000 8.174 0 -25.170 50.005 -184.091 19.362 341.396 13.358 1.452 -15.709 0.000 0.000 15.675 -8.318 1.999 0.000 0.000 0.000 0.000 32888.404 37143.264 0.000 + 1979 1.13 54598.124 37118.940 91717.064 0.005 539049.068 300.000 8.174 0 -25.170 49.967 -184.182 19.363 341.408 13.358 1.452 -15.711 0.000 0.000 15.677 -8.321 1.999 0.000 0.000 0.000 0.000 32887.146 37187.340 0.000 + 1980 1.13 54594.492 37122.571 91717.063 0.005 539013.211 300.000 8.174 0 -25.170 49.928 -184.273 19.364 341.419 13.358 1.452 -15.712 0.000 0.000 15.680 -8.324 1.999 0.000 0.000 0.000 0.000 32885.889 37231.460 0.000 + 1981 1.13 54590.855 37126.207 91717.062 0.005 538977.303 300.000 8.174 0 -25.170 49.889 -184.364 19.365 341.430 13.358 1.452 -15.714 0.000 0.000 15.682 -8.327 1.999 0.000 0.000 0.000 0.000 32884.632 37275.622 0.000 + 1982 1.13 54587.213 37129.849 91717.061 0.005 538941.341 300.000 8.174 0 -25.170 49.851 -184.455 19.367 341.441 13.358 1.451 -15.716 0.000 0.000 15.684 -8.330 1.999 0.000 0.000 0.000 0.000 32883.376 37319.827 0.000 + 1983 1.13 54583.565 37133.496 91717.061 0.005 538905.328 300.000 8.174 0 -25.170 49.812 -184.545 19.368 341.453 13.358 1.451 -15.717 0.000 0.000 15.687 -8.333 1.999 0.000 0.000 0.000 0.000 32882.120 37364.075 0.000 + 1984 1.13 54579.912 37137.148 91717.060 0.005 538869.262 300.000 8.174 0 -25.170 49.774 -184.636 19.369 341.464 13.358 1.451 -15.719 0.000 0.000 15.689 -8.336 1.999 0.000 0.000 0.000 0.000 32880.864 37408.366 0.000 + 1985 1.13 54576.254 37140.805 91717.059 0.005 538833.143 300.000 8.174 0 -25.170 49.735 -184.727 19.370 341.475 13.358 1.451 -15.721 0.000 0.000 15.691 -8.339 1.999 0.000 0.000 0.000 0.000 32879.608 37452.700 0.000 + 1986 1.13 54572.590 37144.468 91717.058 0.005 538796.973 300.000 8.174 0 -25.170 49.697 -184.818 19.372 341.487 13.358 1.451 -15.722 0.000 0.000 15.694 -8.342 1.999 0.000 0.000 0.000 0.000 32878.353 37497.076 0.000 + 1987 1.13 54568.921 37148.136 91717.058 0.005 538760.750 300.000 8.174 0 -25.170 49.659 -184.909 19.373 341.498 13.359 1.451 -15.724 0.000 0.000 15.696 -8.345 1.999 0.000 0.000 0.000 0.000 32877.099 37541.497 0.000 + 1988 1.13 54565.247 37151.810 91717.057 0.005 538724.475 300.000 8.174 0 -25.169 49.620 -185.000 19.374 341.509 13.359 1.451 -15.726 0.000 0.000 15.699 -8.348 1.999 0.000 0.000 0.000 0.000 32875.845 37585.960 0.000 + 1989 1.13 54561.568 37155.488 91717.056 0.005 538688.147 300.000 8.174 0 -25.169 49.582 -185.091 19.375 341.521 13.359 1.451 -15.728 0.000 0.000 15.701 -8.351 1.999 0.000 0.000 0.000 0.000 32874.591 37630.466 0.000 + 1990 1.13 54557.883 37159.172 91717.055 0.005 538651.767 300.000 8.174 0 -25.169 49.544 -185.182 19.376 341.532 13.359 1.451 -15.729 0.000 0.000 15.703 -8.354 1.999 0.000 0.000 0.000 0.000 32873.337 37675.015 0.000 + 1991 1.13 54554.193 37162.862 91717.054 0.005 538615.334 300.000 8.174 0 -25.169 49.506 -185.273 19.378 341.543 13.359 1.451 -15.731 0.000 0.000 15.706 -8.357 1.999 0.000 0.000 0.000 0.000 32872.084 37719.607 0.000 + 1992 1.13 54550.497 37166.556 91717.054 0.005 538578.850 300.000 8.174 0 -25.169 49.468 -185.364 19.379 341.555 13.359 1.451 -15.733 0.000 0.000 15.708 -8.360 1.999 0.000 0.000 0.000 0.000 32870.831 37764.242 0.000 + 1993 1.13 54546.797 37170.256 91717.053 0.005 538542.312 300.000 8.174 0 -25.169 49.430 -185.456 19.380 341.566 13.359 1.451 -15.734 0.000 0.000 15.711 -8.363 2.000 0.000 0.000 0.000 0.000 32869.578 37808.920 0.000 + 1994 1.13 54543.091 37173.962 91717.052 0.005 538505.723 300.000 8.174 0 -25.169 49.392 -185.547 19.381 341.577 13.359 1.450 -15.736 0.000 0.000 15.713 -8.366 2.000 0.000 0.000 0.000 0.000 32868.326 37853.642 0.000 + 1995 1.13 54539.379 37177.672 91717.051 0.005 538469.081 300.000 8.174 0 -25.169 49.354 -185.638 19.382 341.588 13.359 1.450 -15.738 0.000 0.000 15.715 -8.369 2.000 0.000 0.000 0.000 0.000 32867.075 37898.406 0.000 + 1996 1.13 54535.663 37181.388 91717.051 0.005 538432.386 300.000 8.174 0 -25.169 49.316 -185.729 19.383 341.600 13.359 1.450 -15.740 0.000 0.000 15.718 -8.372 2.000 0.000 0.000 0.000 0.000 32865.823 37943.214 0.000 + 1997 1.13 54531.941 37185.109 91717.050 0.005 538395.639 300.000 8.174 0 -25.169 49.278 -185.820 19.385 341.611 13.359 1.450 -15.741 0.000 0.000 15.720 -8.375 2.000 0.000 0.000 0.000 0.000 32864.572 37988.065 0.000 + 1998 1.13 54528.213 37188.836 91717.049 0.005 538358.840 300.000 8.174 0 -25.169 49.240 -185.912 19.386 341.622 13.360 1.450 -15.743 0.000 0.000 15.722 -8.378 2.000 0.000 0.000 0.000 0.000 32863.321 38032.958 0.000 + 1999 1.13 54524.481 37192.568 91717.048 0.005 538321.988 300.000 8.174 0 -25.169 49.202 -186.003 19.387 341.634 13.360 1.450 -15.745 0.000 0.000 15.725 -8.381 2.000 0.000 0.000 0.000 0.000 32862.071 38077.895 0.000 + 2000 1.13 54520.743 37196.305 91717.048 0.005 538285.084 300.000 8.174 0 -25.169 49.164 -186.094 19.388 341.645 13.360 1.450 -15.746 0.000 0.000 15.727 -8.384 2.000 0.000 0.000 0.000 0.000 32860.821 38122.875 0.000 + 2001 1.13 54517.000 37200.047 91717.047 0.005 538248.127 300.000 8.174 0 -25.169 49.127 -186.185 19.389 341.656 13.360 1.450 -15.748 0.000 0.000 15.730 -8.387 2.000 0.000 0.000 0.000 0.000 32859.571 38167.898 0.000 + 2002 1.13 54513.251 37203.795 91717.046 0.005 538211.118 300.000 8.174 0 -25.169 49.089 -186.277 19.390 341.668 13.360 1.450 -15.750 0.000 0.000 15.732 -8.390 2.000 0.000 0.000 0.000 0.000 32858.322 38212.965 0.000 + 2003 1.13 54509.497 37207.548 91717.045 0.005 538174.057 300.000 8.174 0 -25.169 49.052 -186.368 19.392 341.679 13.360 1.450 -15.752 0.000 0.000 15.735 -8.393 2.000 0.000 0.000 0.000 0.000 32857.073 38258.074 0.000 + 2004 1.13 54505.738 37211.306 91717.045 0.005 538136.942 300.000 8.174 0 -25.169 49.014 -186.460 19.393 341.690 13.360 1.450 -15.753 0.000 0.000 15.737 -8.396 2.000 0.000 0.000 0.000 0.000 32855.825 38303.226 0.000 + 2005 1.13 54501.974 37215.070 91717.044 0.005 538099.776 300.000 8.174 0 -25.169 48.976 -186.551 19.394 341.701 13.360 1.450 -15.755 0.000 0.000 15.739 -8.399 2.000 0.000 0.000 0.000 0.000 32854.576 38348.422 0.000 + 2006 1.13 54498.204 37218.839 91717.043 0.005 538062.557 300.000 8.174 0 -25.169 48.939 -186.642 19.395 341.713 13.360 1.449 -15.757 0.000 0.000 15.742 -8.402 2.000 0.000 0.000 0.000 0.000 32853.329 38393.661 0.000 + 2007 1.13 54494.429 37222.613 91717.042 0.006 538025.285 300.000 8.174 0 -25.168 48.902 -186.734 19.396 341.724 13.360 1.449 -15.758 0.000 0.000 15.744 -8.405 2.000 0.000 0.000 0.000 0.000 32852.081 38438.943 0.000 + 2008 1.13 54490.649 37226.393 91717.042 0.006 537987.961 300.000 8.174 0 -25.168 48.864 -186.825 19.397 341.735 13.360 1.449 -15.760 0.000 0.000 15.747 -8.408 2.000 0.000 0.000 0.000 0.000 32850.834 38484.268 0.000 + 2009 1.13 54486.863 37230.178 91717.041 0.006 537950.585 300.000 8.174 0 -25.168 48.827 -186.917 19.398 341.747 13.361 1.449 -15.762 0.000 0.000 15.749 -8.411 2.000 0.000 0.000 0.000 0.000 32849.587 38529.637 0.000 + 2010 1.13 54483.072 37233.968 91717.040 0.006 537913.155 300.000 8.174 0 -25.168 48.790 -187.008 19.400 341.758 13.361 1.449 -15.764 0.000 0.000 15.751 -8.414 2.000 0.000 0.000 0.000 0.000 32848.341 38575.048 0.000 + 2011 1.13 54479.276 37237.764 91717.039 0.006 537875.674 300.000 8.174 0 -25.168 48.752 -187.100 19.401 341.769 13.361 1.449 -15.765 0.000 0.000 15.754 -8.417 2.000 0.000 0.000 0.000 0.000 32847.095 38620.503 0.000 + 2012 1.13 54475.474 37241.565 91717.039 0.006 537838.140 300.000 8.174 0 -25.168 48.715 -187.192 19.402 341.780 13.361 1.449 -15.767 0.000 0.000 15.756 -8.421 2.000 0.000 0.000 0.000 0.000 32845.849 38666.001 0.000 + 2013 1.13 54471.667 37245.371 91717.038 0.006 537800.553 300.000 8.174 0 -25.168 48.678 -187.283 19.403 341.792 13.361 1.449 -15.769 0.000 0.000 15.759 -8.424 2.001 0.000 0.000 0.000 0.000 32844.604 38711.542 0.000 + 2014 1.13 54467.855 37249.183 91717.037 0.006 537762.914 300.000 8.174 0 -25.168 48.641 -187.375 19.404 341.803 13.361 1.449 -15.770 0.000 0.000 15.761 -8.427 2.001 0.000 0.000 0.000 0.000 32843.359 38757.126 0.000 + 2015 1.13 54464.037 37253.000 91717.036 0.006 537725.222 300.000 8.174 0 -25.168 48.604 -187.466 19.405 341.814 13.361 1.449 -15.772 0.000 0.000 15.763 -8.430 2.001 0.000 0.000 0.000 0.000 32842.114 38802.754 0.000 + 2016 1.13 54460.214 37256.822 91717.036 0.006 537687.478 300.000 8.174 0 -25.168 48.567 -187.558 19.406 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91908.944 0.003 621539.443 300.000 8.310 0 1883.759 29.993 -100.170 -10.306 490.803 12.820 1.187 -11.067 0.000 0.000 -6.963 16.759 3.798 0.000 0.000 0.000 0.000 26188.787 1074.189 0.000 + 3799 1.41 62950.617 28958.328 91908.946 0.003 621513.509 300.000 8.310 0 1885.699 29.995 -100.176 -10.306 490.788 12.820 1.187 -11.067 0.000 0.000 -6.964 16.760 3.798 0.000 0.000 0.000 0.000 26188.775 1074.351 0.000 + 3800 1.41 62947.988 28960.959 91908.947 0.003 621487.550 300.000 8.310 0 1887.640 29.996 -100.183 -10.306 490.774 12.820 1.186 -11.067 0.000 0.000 -6.964 16.761 3.798 0.000 0.000 0.000 0.000 26188.763 1074.512 0.000 + 3801 1.41 62945.356 28963.592 91908.948 0.003 621461.565 300.000 8.310 0 1889.584 29.998 -100.189 -10.306 490.759 12.820 1.186 -11.067 0.000 0.000 -6.965 16.762 3.799 0.000 0.000 0.000 0.000 26188.751 1074.674 0.000 + 3802 1.41 62942.722 28966.228 91908.950 0.003 621435.555 300.000 8.310 0 1891.530 30.000 -100.195 -10.306 490.744 12.820 1.186 -11.067 0.000 0.000 -6.966 16.763 3.799 0.000 0.000 0.000 0.000 26188.740 1074.836 0.000 + 3803 1.41 62940.084 28968.867 91908.951 0.003 621409.518 300.000 8.310 0 1893.478 30.002 -100.202 -10.306 490.730 12.820 1.186 -11.067 0.000 0.000 -6.966 16.764 3.799 0.000 0.000 0.000 0.000 26188.728 1074.997 0.000 + 3804 1.41 62937.445 28971.508 91908.952 0.003 621383.456 300.000 8.310 0 1895.427 30.003 -100.208 -10.306 490.715 12.820 1.185 -11.067 0.000 0.000 -6.967 16.765 3.799 0.000 0.000 0.000 0.000 26188.716 1075.159 0.000 + 3805 1.41 62934.802 28974.151 91908.954 0.003 621357.368 300.000 8.310 0 1897.379 30.005 -100.215 -10.307 490.701 12.820 1.185 -11.067 0.000 0.000 -6.967 16.767 3.799 0.000 0.000 0.000 0.000 26188.705 1075.321 0.000 + 3806 1.41 62932.157 28976.798 91908.955 0.003 621331.254 300.000 8.310 0 1899.332 30.007 -100.221 -10.307 490.686 12.820 1.185 -11.067 0.000 0.000 -6.968 16.768 3.799 0.000 0.000 0.000 0.000 26188.693 1075.482 0.000 + 3807 1.41 62929.510 28979.447 91908.956 0.003 621305.114 300.000 8.310 0 1901.288 30.008 -100.227 -10.307 490.672 12.820 1.185 -11.067 0.000 0.000 -6.969 16.769 3.799 0.000 0.000 0.000 0.000 26188.682 1075.644 0.000 + 3808 1.41 62926.860 28982.098 91908.958 0.003 621278.948 300.000 8.310 0 1903.245 30.010 -100.234 -10.307 490.657 12.820 1.184 -11.067 0.000 0.000 -6.969 16.770 3.799 0.000 0.000 0.000 0.000 26188.670 1075.806 0.000 + 3809 1.41 62924.207 28984.753 91908.959 0.003 621252.756 300.000 8.310 0 1905.204 30.012 -100.240 -10.307 490.642 12.821 1.184 -11.067 0.000 0.000 -6.970 16.771 3.799 0.000 0.000 0.000 0.000 26188.658 1075.968 0.000 + 3810 1.41 62921.551 28987.409 91908.961 0.003 621226.538 300.000 8.310 0 1907.165 30.013 -100.247 -10.307 490.628 12.821 1.184 -11.067 0.000 0.000 -6.971 16.772 3.799 0.000 0.000 0.000 0.000 26188.647 1076.129 0.000 + 3811 1.41 62918.893 28990.069 91908.962 0.003 621200.295 300.000 8.310 0 1909.128 30.015 -100.253 -10.307 490.613 12.821 1.184 -11.067 0.000 0.000 -6.971 16.773 3.799 0.000 0.000 0.000 0.000 26188.635 1076.291 0.000 + 3812 1.41 62916.232 28992.731 91908.963 0.003 621174.025 300.000 8.310 0 1911.093 30.017 -100.260 -10.307 490.599 12.821 1.184 -11.067 0.000 0.000 -6.972 16.774 3.799 0.000 0.000 0.000 0.000 26188.624 1076.453 0.000 + 3813 1.41 62913.569 28995.396 91908.965 0.003 621147.729 300.000 8.310 0 1913.060 30.019 -100.266 -10.307 490.584 12.821 1.183 -11.068 0.000 0.000 -6.973 16.775 3.799 0.000 0.000 0.000 0.000 26188.612 1076.615 0.000 + 3814 1.41 62910.903 28998.063 91908.966 0.003 621121.408 300.000 8.310 0 1915.029 30.020 -100.272 -10.307 490.570 12.821 1.183 -11.068 0.000 0.000 -6.973 16.776 3.799 0.000 0.000 0.000 0.000 26188.601 1076.777 0.000 + 3815 1.41 62908.234 29000.733 91908.967 0.003 621095.060 300.000 8.310 0 1917.000 30.022 -100.279 -10.307 490.555 12.821 1.183 -11.068 0.000 0.000 -6.974 16.777 3.799 0.000 0.000 0.000 0.000 26188.589 1076.939 0.000 + 3816 1.41 62905.563 29003.406 91908.969 0.003 621068.686 300.000 8.310 0 1918.973 30.024 -100.285 -10.307 490.541 12.821 1.183 -11.068 0.000 0.000 -6.975 16.778 3.799 0.000 0.000 0.000 0.000 26188.578 1077.100 0.000 + 3817 1.41 62902.889 29006.081 91908.970 0.003 621042.286 300.000 8.310 0 1920.947 30.025 -100.292 -10.307 490.526 12.821 1.182 -11.068 0.000 0.000 -6.975 16.779 3.799 0.000 0.000 0.000 0.000 26188.566 1077.262 0.000 + 3818 1.41 62900.212 29008.759 91908.971 0.003 621015.860 300.000 8.310 0 1922.924 30.027 -100.298 -10.307 490.512 12.821 1.182 -11.068 0.000 0.000 -6.976 16.780 3.799 0.000 0.000 0.000 0.000 26188.555 1077.424 0.000 + 3819 1.41 62897.533 29011.440 91908.973 0.003 620989.408 300.000 8.310 0 1924.902 30.029 -100.305 -10.307 490.497 12.821 1.182 -11.068 0.000 0.000 -6.977 16.781 3.799 0.000 0.000 0.000 0.000 26188.544 1077.586 0.000 + 3820 1.41 62894.851 29014.123 91908.974 0.003 620962.930 300.000 8.310 0 1926.883 30.031 -100.311 -10.307 490.482 12.821 1.182 -11.068 0.000 0.000 -6.977 16.782 3.799 0.000 0.000 0.000 0.000 26188.532 1077.748 0.000 + 3821 1.41 62892.167 29016.809 91908.975 0.003 620936.426 300.000 8.310 0 1928.865 30.032 -100.317 -10.307 490.468 12.821 1.181 -11.068 0.000 0.000 -6.978 16.783 3.799 0.000 0.000 0.000 0.000 26188.521 1077.910 0.000 + 3822 1.41 62889.480 29019.497 91908.977 0.003 620909.895 300.000 8.310 0 1930.850 30.034 -100.324 -10.307 490.453 12.821 1.181 -11.068 0.000 0.000 -6.979 16.784 3.799 0.000 0.000 0.000 0.000 26188.509 1078.072 0.000 + 3823 1.41 62886.790 29022.188 91908.978 0.003 620883.339 300.000 8.310 0 1932.836 30.036 -100.330 -10.307 490.439 12.821 1.181 -11.068 0.000 0.000 -6.979 16.785 3.799 0.000 0.000 0.000 0.000 26188.498 1078.234 0.000 + 3824 1.41 62884.097 29024.882 91908.980 0.003 620856.756 300.000 8.310 0 1934.824 30.037 -100.337 -10.307 490.424 12.821 1.181 -11.068 0.000 0.000 -6.980 16.786 3.799 0.000 0.000 0.000 0.000 26188.487 1078.396 0.000 + 3825 1.41 62881.402 29027.579 91908.981 0.003 620830.147 300.000 8.310 0 1936.814 30.039 -100.343 -10.307 490.410 12.821 1.181 -11.068 0.000 0.000 -6.980 16.787 3.799 0.000 0.000 0.000 0.000 26188.475 1078.558 0.000 + 3826 1.41 62878.704 29030.278 91908.982 0.003 620803.511 300.000 8.310 0 1938.807 30.041 -100.349 -10.308 490.395 12.821 1.180 -11.068 0.000 0.000 -6.981 16.788 3.799 0.000 0.000 0.000 0.000 26188.464 1078.720 0.000 + 3827 1.41 62876.004 29032.980 91908.984 0.003 620776.850 300.000 8.310 0 1940.801 30.042 -100.356 -10.308 490.381 12.821 1.180 -11.068 0.000 0.000 -6.982 16.789 3.799 0.000 0.000 0.000 0.000 26188.453 1078.882 0.000 + 3828 1.41 62873.301 29035.684 91908.985 0.003 620750.162 300.000 8.310 0 1942.797 30.044 -100.362 -10.308 490.366 12.821 1.180 -11.068 0.000 0.000 -6.982 16.790 3.799 0.000 0.000 0.000 0.000 26188.442 1079.044 0.000 + 3829 1.41 62870.595 29038.391 91908.986 0.003 620723.448 300.000 8.310 0 1944.795 30.046 -100.369 -10.308 490.352 12.821 1.180 -11.068 0.000 0.000 -6.983 16.791 3.799 0.000 0.000 0.000 0.000 26188.430 1079.206 0.000 + 3830 1.41 62867.887 29041.101 91908.988 0.003 620696.708 300.000 8.310 0 1946.795 30.048 -100.375 -10.308 490.337 12.821 1.179 -11.069 0.000 0.000 -6.984 16.792 3.799 0.000 0.000 0.000 0.000 26188.419 1079.368 0.000 + 3831 1.41 62865.176 29043.813 91908.989 0.003 620669.941 300.000 8.310 0 1948.797 30.049 -100.382 -10.308 490.323 12.821 1.179 -11.069 0.000 0.000 -6.984 16.793 3.799 0.000 0.000 0.000 0.000 26188.408 1079.531 0.000 + 3832 1.41 62862.462 29046.528 91908.990 0.003 620643.148 300.000 8.310 0 1950.801 30.051 -100.388 -10.308 490.308 12.821 1.179 -11.069 0.000 0.000 -6.985 16.794 3.799 0.000 0.000 0.000 0.000 26188.397 1079.693 0.000 + 3833 1.41 62859.745 29049.246 91908.992 0.003 620616.329 300.000 8.310 0 1952.807 30.053 -100.394 -10.308 490.294 12.821 1.179 -11.069 0.000 0.000 -6.986 16.795 3.799 0.000 0.000 0.000 0.000 26188.385 1079.855 0.000 + 3834 1.41 62857.026 29051.967 91908.993 0.003 620589.483 300.000 8.310 0 1954.814 30.054 -100.401 -10.308 490.279 12.821 1.179 -11.069 0.000 0.000 -6.986 16.796 3.799 0.000 0.000 0.000 0.000 26188.374 1080.017 0.000 + 3835 1.41 62854.305 29054.690 91908.994 0.003 620562.611 300.000 8.310 0 1956.824 30.056 -100.407 -10.308 490.265 12.821 1.178 -11.069 0.000 0.000 -6.987 16.797 3.799 0.000 0.000 0.000 0.000 26188.363 1080.179 0.000 + 3836 1.41 62851.580 29057.416 91908.996 0.003 620535.713 300.000 8.310 0 1958.836 30.058 -100.414 -10.308 490.250 12.821 1.178 -11.069 0.000 0.000 -6.988 16.798 3.799 0.000 0.000 0.000 0.000 26188.352 1080.341 0.000 + 3837 1.41 62848.853 29060.144 91908.997 0.003 620508.788 300.000 8.310 0 1960.850 30.059 -100.420 -10.308 490.236 12.821 1.178 -11.069 0.000 0.000 -6.988 16.799 3.799 0.000 0.000 0.000 0.000 26188.341 1080.504 0.000 + 3838 1.41 62846.123 29062.875 91908.998 0.003 620481.837 300.000 8.310 0 1962.865 30.061 -100.426 -10.308 490.221 12.821 1.178 -11.069 0.000 0.000 -6.989 16.800 3.799 0.000 0.000 0.000 0.000 26188.330 1080.666 0.000 + 3839 1.41 62843.391 29065.609 91909.000 0.003 620454.859 300.000 8.310 0 1964.883 30.063 -100.433 -10.308 490.207 12.822 1.177 -11.069 0.000 0.000 -6.990 16.801 3.799 0.000 0.000 0.000 0.000 26188.319 1080.828 0.000 + 3840 1.41 62840.656 29068.345 91909.001 0.003 620427.855 300.000 8.310 0 1966.902 30.065 -100.439 -10.308 490.192 12.822 1.177 -11.069 0.000 0.000 -6.990 16.802 3.799 0.000 0.000 0.000 0.000 26188.308 1080.990 0.000 + 3841 1.41 62837.918 29071.085 91909.002 0.003 620400.824 300.000 8.310 0 1968.924 30.066 -100.446 -10.308 490.178 12.822 1.177 -11.069 0.000 0.000 -6.991 16.803 3.799 0.000 0.000 0.000 0.000 26188.297 1081.153 0.000 + 3842 1.41 62835.177 29073.826 91909.004 0.003 620373.767 300.000 8.310 0 1970.948 30.068 -100.452 -10.308 490.163 12.822 1.177 -11.069 0.000 0.000 -6.992 16.804 3.799 0.000 0.000 0.000 0.000 26188.286 1081.315 0.000 + 3843 1.41 62832.434 29076.571 91909.005 0.003 620346.683 300.000 8.310 0 1972.973 30.070 -100.459 -10.308 490.149 12.822 1.176 -11.069 0.000 0.000 -6.992 16.805 3.799 0.000 0.000 0.000 0.000 26188.275 1081.477 0.000 + 3844 1.41 62829.688 29079.318 91909.006 0.003 620319.573 300.000 8.310 0 1975.001 30.071 -100.465 -10.308 490.135 12.822 1.176 -11.069 0.000 0.000 -6.993 16.806 3.799 0.000 0.000 0.000 0.000 26188.264 1081.639 0.000 + 3845 1.41 62826.940 29082.068 91909.008 0.003 620292.436 300.000 8.310 0 1977.030 30.073 -100.471 -10.308 490.120 12.822 1.176 -11.069 0.000 0.000 -6.993 16.807 3.799 0.000 0.000 0.000 0.000 26188.253 1081.802 0.000 + 3846 1.41 62824.188 29084.821 91909.009 0.003 620265.273 300.000 8.310 0 1979.061 30.075 -100.478 -10.308 490.106 12.822 1.176 -11.069 0.000 0.000 -6.994 16.808 3.799 0.000 0.000 0.000 0.000 26188.242 1081.964 0.000 + 3847 1.41 62821.434 29087.576 91909.010 0.003 620238.083 300.000 8.310 0 1981.095 30.076 -100.484 -10.308 490.091 12.822 1.176 -11.069 0.000 0.000 -6.995 16.809 3.799 0.000 0.000 0.000 0.000 26188.231 1082.127 0.000 + 3848 1.41 62818.678 29090.334 91909.012 0.003 620210.866 300.000 8.310 0 1983.130 30.078 -100.491 -10.308 490.077 12.822 1.175 -11.070 0.000 0.000 -6.995 16.810 3.799 0.000 0.000 0.000 0.000 26188.220 1082.289 0.000 + 3849 1.41 62815.918 29093.095 91909.013 0.003 620183.623 300.000 8.310 0 1985.168 30.080 -100.497 -10.309 490.062 12.822 1.175 -11.070 0.000 0.000 -6.996 16.811 3.800 0.000 0.000 0.000 0.000 26188.209 1082.451 0.000 + 3850 1.41 62813.156 29095.858 91909.015 0.003 620156.353 300.000 8.310 0 1987.207 30.082 -100.504 -10.309 490.048 12.822 1.175 -11.070 0.000 0.000 -6.997 16.812 3.800 0.000 0.000 0.000 0.000 26188.198 1082.614 0.000 + 3851 1.41 62810.392 29098.624 91909.016 0.003 620129.057 300.000 8.310 0 1989.248 30.083 -100.510 -10.309 490.033 12.822 1.175 -11.070 0.000 0.000 -6.997 16.813 3.800 0.000 0.000 0.000 0.000 26188.187 1082.776 0.000 + 3852 1.41 62807.624 29101.393 91909.017 0.003 620101.734 300.000 8.310 0 1991.292 30.085 -100.516 -10.309 490.019 12.822 1.174 -11.070 0.000 0.000 -6.998 16.814 3.800 0.000 0.000 0.000 0.000 26188.176 1082.939 0.000 + 3853 1.41 62804.854 29104.164 91909.019 0.003 620074.384 300.000 8.310 0 1993.337 30.087 -100.523 -10.309 490.005 12.822 1.174 -11.070 0.000 0.000 -6.999 16.815 3.800 0.000 0.000 0.000 0.000 26188.165 1083.101 0.000 + 3854 1.41 62802.081 29106.939 91909.020 0.003 620047.008 300.000 8.310 0 1995.384 30.088 -100.529 -10.309 489.990 12.822 1.174 -11.070 0.000 0.000 -6.999 16.816 3.800 0.000 0.000 0.000 0.000 26188.154 1083.264 0.000 + 3855 1.41 62799.306 29109.716 91909.021 0.003 620019.604 300.000 8.310 0 1997.433 30.090 -100.536 -10.309 489.976 12.822 1.174 -11.070 0.000 0.000 -7.000 16.817 3.800 0.000 0.000 0.000 0.000 26188.144 1083.426 0.000 + 3856 1.41 62796.527 29112.495 91909.023 0.003 619992.174 300.000 8.310 0 1999.485 30.092 -100.542 -10.309 489.961 12.822 1.174 -11.070 0.000 0.000 -7.001 16.818 3.800 0.000 0.000 0.000 0.000 26188.133 1083.589 0.000 + 3857 1.41 62793.746 29115.277 91909.024 0.003 619964.718 300.000 8.310 0 2001.538 30.093 -100.548 -10.309 489.947 12.822 1.173 -11.070 0.000 0.000 -7.001 16.819 3.800 0.000 0.000 0.000 0.000 26188.122 1083.751 0.000 + 3858 1.41 62790.963 29118.063 91909.025 0.003 619937.234 300.000 8.310 0 2003.593 30.095 -100.555 -10.309 489.932 12.822 1.173 -11.070 0.000 0.000 -7.002 16.820 3.800 0.000 0.000 0.000 0.000 26188.111 1083.914 0.000 + 3859 1.41 62788.176 29120.850 91909.027 0.003 619909.724 300.000 8.310 0 2005.650 30.097 -100.561 -10.309 489.918 12.822 1.173 -11.070 0.000 0.000 -7.002 16.821 3.800 0.000 0.000 0.000 0.000 26188.101 1084.076 0.000 + 3860 1.41 62785.387 29123.641 91909.028 0.003 619882.187 300.000 8.310 0 2007.709 30.098 -100.568 -10.309 489.904 12.822 1.173 -11.070 0.000 0.000 -7.003 16.822 3.800 0.000 0.000 0.000 0.000 26188.090 1084.239 0.000 + 3861 1.41 62782.595 29126.434 91909.029 0.003 619854.623 300.000 8.310 0 2009.771 30.100 -100.574 -10.309 489.889 12.822 1.172 -11.070 0.000 0.000 -7.004 16.823 3.800 0.000 0.000 0.000 0.000 26188.079 1084.401 0.000 + 3862 1.41 62779.801 29129.230 91909.031 0.003 619827.032 300.000 8.310 0 2011.834 30.102 -100.581 -10.309 489.875 12.822 1.172 -11.070 0.000 0.000 -7.004 16.824 3.800 0.000 0.000 0.000 0.000 26188.068 1084.564 0.000 + 3863 1.41 62777.004 29132.028 91909.032 0.003 619799.415 300.000 8.310 0 2013.899 30.104 -100.587 -10.309 489.860 12.822 1.172 -11.070 0.000 0.000 -7.005 16.825 3.800 0.000 0.000 0.000 0.000 26188.058 1084.727 0.000 + 3864 1.41 62774.204 29134.830 91909.033 0.003 619771.770 300.000 8.310 0 2015.966 30.105 -100.593 -10.309 489.846 12.822 1.172 -11.070 0.000 0.000 -7.006 16.826 3.800 0.000 0.000 0.000 0.000 26188.047 1084.889 0.000 + 3865 1.41 62771.401 29137.634 91909.035 0.003 619744.099 300.000 8.310 0 2018.035 30.107 -100.600 -10.309 489.832 12.822 1.171 -11.070 0.000 0.000 -7.006 16.827 3.800 0.000 0.000 0.000 0.000 26188.036 1085.052 0.000 + 3866 1.41 62768.595 29140.441 91909.036 0.003 619716.401 300.000 8.310 0 2020.107 30.109 -100.606 -10.309 489.817 12.822 1.171 -11.071 0.000 0.000 -7.007 16.828 3.800 0.000 0.000 0.000 0.000 26188.026 1085.215 0.000 + 3867 1.41 62765.787 29143.250 91909.037 0.003 619688.676 300.000 8.310 0 2022.180 30.110 -100.613 -10.309 489.803 12.822 1.171 -11.071 0.000 0.000 -7.008 16.829 3.800 0.000 0.000 0.000 0.000 26188.015 1085.377 0.000 + 3868 1.41 62762.976 29146.062 91909.039 0.003 619660.924 300.000 8.310 0 2024.255 30.112 -100.619 -10.309 489.788 12.822 1.171 -11.071 0.000 0.000 -7.008 16.831 3.800 0.000 0.000 0.000 0.000 26188.005 1085.540 0.000 + 3869 1.41 62760.163 29148.877 91909.040 0.003 619633.145 300.000 8.310 0 2026.332 30.114 -100.626 -10.309 489.774 12.822 1.171 -11.071 0.000 0.000 -7.009 16.832 3.800 0.000 0.000 0.000 0.000 26187.994 1085.703 0.000 + 3870 1.41 62757.346 29151.695 91909.041 0.003 619605.339 300.000 8.310 0 2028.411 30.115 -100.632 -10.309 489.760 12.822 1.170 -11.071 0.000 0.000 -7.010 16.833 3.800 0.000 0.000 0.000 0.000 26187.983 1085.865 0.000 + 3871 1.41 62754.527 29154.515 91909.043 0.003 619577.506 300.000 8.310 0 2030.493 30.117 -100.638 -10.309 489.745 12.823 1.170 -11.071 0.000 0.000 -7.010 16.834 3.800 0.000 0.000 0.000 0.000 26187.973 1086.028 0.000 + 3872 1.41 62751.705 29157.338 91909.044 0.003 619549.646 300.000 8.310 0 2032.576 30.119 -100.645 -10.310 489.731 12.823 1.170 -11.071 0.000 0.000 -7.011 16.835 3.800 0.000 0.000 0.000 0.000 26187.962 1086.191 0.000 + 3873 1.41 62748.881 29160.164 91909.045 0.003 619521.759 300.000 8.310 0 2034.661 30.121 -100.651 -10.310 489.717 12.823 1.170 -11.071 0.000 0.000 -7.011 16.836 3.800 0.000 0.000 0.000 0.000 26187.952 1086.354 0.000 + 3874 1.41 62746.054 29162.993 91909.047 0.003 619493.845 300.000 8.310 0 2036.748 30.122 -100.658 -10.310 489.702 12.823 1.169 -11.071 0.000 0.000 -7.012 16.837 3.800 0.000 0.000 0.000 0.000 26187.941 1086.516 0.000 + 3875 1.41 62743.223 29165.824 91909.048 0.003 619465.903 300.000 8.310 0 2038.837 30.124 -100.664 -10.310 489.688 12.823 1.169 -11.071 0.000 0.000 -7.013 16.838 3.800 0.000 0.000 0.000 0.000 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0.000 0.000 6.394 4.392 4.526 0.000 0.000 0.000 0.000 44858.186 -4.044 0.000 + 4976 1.78 47736.707 44116.138 91852.845 0.912 471306.073 300.000 8.288 0 26.540 40.954 -18.755 -3.396 431.774 13.840 -0.296 -11.276 0.000 0.000 6.298 4.351 4.471 0.000 0.000 0.000 0.000 43928.878 -2.606 0.000 + 4977 1.79 48625.943 43228.319 91854.262 1.238 480085.525 300.000 8.284 0 33.023 42.116 -19.178 -3.398 491.399 14.084 -0.441 -11.443 0.000 0.000 6.223 4.315 4.416 0.000 0.000 0.000 0.000 43020.800 -1.082 0.000 + 4978 1.79 49488.995 42365.379 91854.374 1.000 488606.470 300.000 8.280 0 40.773 43.269 -19.613 -3.233 526.700 14.333 -0.598 -11.611 0.000 0.000 6.171 4.283 4.362 0.000 0.000 0.000 0.000 42139.664 0.528 0.000 + 4979 1.80 51126.808 40714.608 91841.415 4.224 504776.649 300.000 8.272 0 60.663 45.540 -20.514 -2.485 404.101 14.815 -0.922 -11.951 0.000 0.000 6.149 4.228 4.258 0.000 0.000 0.000 0.000 40477.555 4.006 0.000 + 4980 1.81 51883.673 39959.017 91842.690 1.109 512249.206 300.000 8.268 0 72.974 46.653 -20.976 -2.030 381.630 15.031 -1.068 -12.122 0.000 0.000 6.185 4.205 4.208 0.000 0.000 0.000 0.000 39706.732 5.869 0.000 + 4981 1.81 52588.755 39253.737 91842.492 0.683 519210.506 300.000 8.265 0 86.932 47.752 -21.443 -1.609 375.923 15.216 -1.187 -12.295 0.000 0.000 6.255 4.184 4.160 0.000 0.000 0.000 0.000 38981.332 7.811 0.000 + 4982 1.82 53242.623 38599.700 91842.323 0.669 525666.164 300.000 8.262 0 102.473 48.838 -21.914 -1.259 371.421 15.358 -1.267 -12.467 0.000 0.000 6.361 4.166 4.114 0.000 0.000 0.000 0.000 38304.943 9.824 0.000 + 4983 1.82 53842.522 37999.672 91842.193 0.698 531588.982 300.000 8.259 0 119.419 49.912 -22.385 -0.993 367.632 15.449 -1.298 -12.641 0.000 0.000 6.505 4.149 4.070 0.000 0.000 0.000 0.000 37680.670 11.901 0.000 + 4984 1.83 54386.309 37455.800 91842.109 0.749 536957.811 300.000 8.256 0 137.445 50.975 -22.856 -0.800 364.374 15.483 -1.281 -12.814 0.000 0.000 6.683 4.135 4.028 0.000 0.000 0.000 0.000 37111.128 14.035 0.000 + 4985 1.83 54872.535 36969.538 91842.073 1.144 541758.339 300.000 8.254 0 156.064 52.028 -23.325 -0.652 361.582 15.455 -1.222 -12.988 0.000 0.000 6.895 4.122 3.990 0.000 0.000 0.000 0.000 36598.426 16.213 0.000 + 4986 1.84 55300.476 36541.609 91842.085 1.179 545983.418 300.000 8.252 0 174.618 53.070 -23.789 -0.522 359.247 15.365 -1.138 -13.161 0.000 0.000 7.133 4.111 3.954 0.000 0.000 0.000 0.000 36144.173 18.423 0.000 + 4987 1.84 55670.113 36172.032 91842.145 1.193 549632.849 300.000 8.250 0 192.298 54.100 -24.247 -0.392 357.394 15.221 -1.051 -13.336 0.000 0.000 7.392 4.103 3.922 0.000 0.000 0.000 0.000 35749.483 20.654 0.000 + 4988 1.85 55982.040 35860.201 91842.241 1.176 552712.519 300.000 8.248 0 208.196 55.114 -24.697 -0.260 356.068 15.030 -0.979 -13.510 0.000 0.000 7.662 4.097 3.894 0.000 0.000 0.000 0.000 35414.989 22.889 0.000 + 4989 1.85 56237.321 35605.040 91842.361 1.126 555232.911 300.000 8.247 0 221.381 56.107 -25.139 -0.132 355.339 14.805 -0.934 -13.686 0.000 0.000 7.933 4.094 3.870 0.000 0.000 0.000 0.000 35140.873 25.115 0.000 + 4990 1.86 56437.291 35405.195 91842.486 1.049 557207.228 300.000 8.246 0 231.005 57.071 -25.573 -0.003 355.300 14.564 -0.920 -13.862 0.000 0.000 8.193 4.095 3.849 0.000 0.000 0.000 0.000 34926.895 27.318 0.000 + 4991 1.86 56583.379 35259.226 91842.605 1.026 558649.558 300.000 8.245 0 236.413 57.999 -25.996 0.144 356.087 14.321 -0.933 -14.038 0.000 0.000 8.432 4.100 3.833 0.000 0.000 0.000 0.000 34772.437 29.484 0.000 + 4992 1.87 56676.944 35165.766 91842.710 1.002 559573.329 300.000 8.245 0 237.240 58.881 -26.411 0.326 357.905 14.091 -0.963 -14.215 0.000 0.000 8.640 4.108 3.819 0.000 0.000 0.000 0.000 34676.547 31.601 0.000 + 4993 1.87 56719.170 35123.629 91842.799 0.976 559990.229 300.000 8.245 0 233.465 59.707 -26.817 0.550 361.082 13.883 -1.000 -14.392 0.000 0.000 8.809 4.120 3.808 0.000 0.000 0.000 0.000 34637.993 33.660 0.000 + 4994 1.88 56711.220 35131.830 91843.049 0.943 559911.734 300.000 8.246 0 225.416 60.467 -27.215 0.806 365.932 13.703 -1.037 -14.569 0.000 0.000 8.933 4.136 3.798 0.000 0.000 0.000 0.000 34655.301 35.654 0.000 + 4995 1.88 56654.997 35187.617 91842.614 0.984 559356.640 300.000 8.246 0 213.716 61.152 -27.607 1.077 360.750 13.553 -1.070 -14.748 0.000 0.000 9.008 4.154 3.790 0.000 0.000 0.000 0.000 34726.813 37.578 0.000 + 4996 1.89 56551.344 35291.341 91842.684 0.941 558333.272 300.000 8.247 0 199.188 61.752 -27.995 1.343 352.134 13.431 -1.098 -14.927 0.000 0.000 9.031 4.174 3.782 0.000 0.000 0.000 0.000 34850.726 39.433 0.000 + 4997 1.89 56400.070 35442.664 91842.735 0.911 556839.746 300.000 8.248 0 182.747 62.262 -28.381 1.590 342.516 13.333 -1.120 -15.109 0.000 0.000 9.003 4.197 3.775 0.000 0.000 0.000 0.000 35025.114 41.222 0.000 + 4998 1.90 56201.710 35641.112 91842.822 0.880 554881.325 300.000 8.250 0 165.291 62.677 -28.768 1.801 334.250 13.256 -1.139 -15.293 0.000 0.000 8.924 4.220 3.767 0.000 0.000 0.000 0.000 35247.940 42.951 0.000 + 4999 1.90 55957.259 35885.734 91842.994 0.850 552467.856 300.000 8.252 0 147.625 62.994 -29.158 1.868 328.795 13.194 -1.155 -15.481 0.000 0.000 8.796 4.244 3.758 0.000 0.000 0.000 0.000 35517.069 44.632 0.000 + 5000 1.91 55668.391 36174.756 91843.147 0.820 549615.847 300.000 8.254 0 130.403 63.212 -29.554 1.479 325.780 13.145 -1.169 -15.672 0.000 0.000 8.621 4.268 3.750 0.000 0.000 0.000 0.000 35830.264 46.278 0.000 diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small_MD000.pdb b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small_MD000.pdb new file mode 100644 index 0000000..1b36ba9 --- /dev/null +++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/small_MD000.pdb @@ -0,0 +1,884 @@ +REMARK time 0.55 ENERGY 3.78198E+03 +SSBOND 1 CYS -14 CYS -5 +ATOM 1 CA GLY 1 0.107 -0.044 0.085 0.039 +ATOM 2 CA ALA 2 3.883 0.062 0.096 0.018 +ATOM 3 CB ALA 2 4.130 0.388 0.605 0.015 +ATOM 4 CA ALA 3 6.789 -2.385 0.043 0.033 +ATOM 5 CB ALA 3 6.657 -2.683 -0.602 0.015 +ATOM 6 CA ALA 4 10.368 -1.195 0.529 0.579 +ATOM 7 CB ALA 4 10.480 -1.358 1.273 0.051 +ATOM 8 CA CYS 5 12.614 -3.595 -0.694 9.180 +ATOM 9 CB CYS 5 12.008 -4.347 -1.577 0.096 +ATOM 10 CA ALA 6 16.910 -5.300 -1.445 7.348 +ATOM 11 CB ALA 6 17.556 -4.068 -0.712 7.042 +ATOM 12 CA ALA 7 15.732 -9.293 -0.256 19.156 +ATOM 13 CB ALA 7 14.554 -5.767 2.012 120.186 +ATOM 14 CA ALA 8 14.252 -10.798 -3.353 1.325 +ATOM 15 CB ALA 8 14.993 -10.418 -3.431 1.087 +ATOM 16 CA ALA 9 13.716 -13.999 -2.607 0.112 +ATOM 17 CB ALA 9 13.741 -14.367 -1.908 0.015 +ATOM 18 CA ALA 10 9.907 -13.532 -2.397 0.040 +ATOM 19 CB ALA 10 9.630 -12.974 -2.045 0.033 +ATOM 20 CA ALA 11 8.147 -14.318 -5.624 0.015 +ATOM 21 CB ALA 11 7.410 -14.389 -5.824 0.060 +ATOM 22 CA ALA 12 8.288 -10.701 -6.671 0.008 +ATOM 23 CB ALA 12 7.614 -10.610 -6.421 0.009 +ATOM 24 CA ALA 13 9.977 -7.465 -7.643 0.016 +ATOM 25 CB ALA 13 10.006 -7.463 -8.380 0.003 +ATOM 26 CA CYS 14 9.798 -4.101 -5.900 0.013 +ATOM 27 CB CYS 14 9.640 -4.326 -4.700 0.088 +ATOM 28 CA ALA 15 11.085 -0.539 -6.549 0.019 +ATOM 29 CB ALA 15 11.167 0.028 -7.078 0.020 +ATOM 30 CA ALA 16 10.868 2.408 -4.226 0.004 +ATOM 31 CB ALA 16 11.195 2.886 -3.720 0.068 +ATOM 32 CA ALA 17 10.251 5.958 -5.282 0.011 +ATOM 33 CB ALA 17 10.136 6.424 -5.962 0.211 +ATOM 34 CA GLY 18 6.717 7.328 -4.736 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 1 1 +ENDMDL +REMARK time 0.56 ENERGY 3.78231E+03 +SSBOND 1 CYS -14 CYS -5 +ATOM 1 CA GLY 1 0.107 -0.045 0.086 0.039 +ATOM 2 CA ALA 2 3.885 0.064 0.098 0.016 +ATOM 3 CB ALA 2 4.131 0.389 0.605 0.017 +ATOM 4 CA ALA 3 6.788 -2.388 0.043 0.043 +ATOM 5 CB ALA 3 6.657 -2.682 -0.603 0.018 +ATOM 6 CA ALA 4 10.366 -1.193 0.531 0.505 +ATOM 7 CB ALA 4 10.478 -1.356 1.273 0.062 +ATOM 8 CA CYS 5 12.617 -3.585 -0.699 7.890 +ATOM 9 CB CYS 5 12.010 -4.345 -1.577 0.098 +ATOM 10 CA ALA 6 16.920 -5.361 -1.448 4.815 +ATOM 11 CB ALA 6 17.577 -4.074 -0.721 6.689 +ATOM 12 CA ALA 7 15.721 -9.208 -0.292 12.636 +ATOM 13 CB ALA 7 14.535 -5.779 2.105 114.060 +ATOM 14 CA ALA 8 14.245 -10.824 -3.361 0.926 +ATOM 15 CB ALA 8 14.988 -10.425 -3.433 0.852 +ATOM 16 CA ALA 9 13.717 -13.990 -2.609 0.064 +ATOM 17 CB ALA 9 13.741 -14.366 -1.908 0.005 +ATOM 18 CA ALA 10 9.906 -13.535 -2.396 0.035 +ATOM 19 CB ALA 10 9.630 -12.976 -2.044 0.030 +ATOM 20 CA ALA 11 8.149 -14.318 -5.625 0.014 +ATOM 21 CB ALA 11 7.409 -14.390 -5.825 0.060 +ATOM 22 CA ALA 12 8.288 -10.702 -6.672 0.009 +ATOM 23 CB ALA 12 7.615 -10.611 -6.421 0.008 +ATOM 24 CA ALA 13 9.976 -7.463 -7.642 0.017 +ATOM 25 CB ALA 13 10.006 -7.463 -8.380 0.003 +ATOM 26 CA CYS 14 9.800 -4.101 -5.901 0.013 +ATOM 27 CB CYS 14 9.640 -4.326 -4.702 0.088 +ATOM 28 CA ALA 15 11.085 -0.541 -6.548 0.020 +ATOM 29 CB ALA 15 11.168 0.027 -7.078 0.021 +ATOM 30 CA ALA 16 10.869 2.408 -4.226 0.004 +ATOM 31 CB ALA 16 11.194 2.886 -3.722 0.068 +ATOM 32 CA ALA 17 10.250 5.958 -5.281 0.010 +ATOM 33 CB ALA 17 10.133 6.425 -5.965 0.207 +ATOM 34 CA GLY 18 6.718 7.327 -4.736 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 1 1 +ENDMDL +REMARK time 0.70 ENERGY 2.29402E+04 +SSBOND 1 CYS -14 CYS -5 +ATOM 1 CA GLY 1 0.099 -0.061 0.107 0.025 +ATOM 2 CA ALA 2 3.921 0.092 0.115 0.018 +ATOM 3 CB ALA 2 4.153 0.401 0.615 0.071 +ATOM 4 CA ALA 3 6.751 -2.444 0.035 0.438 +ATOM 5 CB ALA 3 6.706 -2.672 -0.613 0.307 +ATOM 6 CA ALA 4 10.292 -1.096 0.590 0.705 +ATOM 7 CB ALA 4 10.448 -1.315 1.288 0.217 +ATOM 8 CA CYS 5 12.810 -3.628 -0.821 2.323 +ATOM 9 CB CYS 5 12.078 -4.368 -1.594 0.602 +ATOM 10 CA ALA 6 16.963 -5.498 -1.427 74.303 +ATOM 11 CB ALA 6 17.808 -4.069 -0.884 3.845 +ATOM 12 CA ALA 7 15.527 -11.485 -0.759 44.656 +ATOM 13 CB ALA 7 14.373 -2.595 3.458 682.774 +ATOM 14 CA ALA 8 14.163 -10.402 -3.537 1.854 +ATOM 15 CB ALA 8 14.906 -10.333 -3.485 1.112 +ATOM 16 CA ALA 9 13.711 -14.082 -2.603 0.216 +ATOM 17 CB ALA 9 13.739 -14.405 -1.905 0.100 +ATOM 18 CA ALA 10 9.905 -13.541 -2.379 0.013 +ATOM 19 CB ALA 10 9.643 -12.981 -2.035 0.018 +ATOM 20 CA ALA 11 8.165 -14.332 -5.639 0.016 +ATOM 21 CB ALA 11 7.390 -14.406 -5.845 0.049 +ATOM 22 CA ALA 12 8.287 -10.699 -6.683 0.008 +ATOM 23 CB ALA 12 7.621 -10.615 -6.424 0.002 +ATOM 24 CA ALA 13 9.969 -7.443 -7.624 0.021 +ATOM 25 CB ALA 13 10.009 -7.462 -8.374 0.003 +ATOM 26 CA CYS 14 9.829 -4.091 -5.919 0.013 +ATOM 27 CB CYS 14 9.637 -4.330 -4.740 0.075 +ATOM 28 CA ALA 15 11.078 -0.570 -6.533 0.030 +ATOM 29 CB ALA 15 11.182 0.011 -7.070 0.038 +ATOM 30 CA ALA 16 10.894 2.403 -4.222 0.006 +ATOM 31 CB ALA 16 11.190 2.879 -3.754 0.051 +ATOM 32 CA ALA 17 10.225 5.973 -5.272 0.004 +ATOM 33 CB ALA 17 10.095 6.446 -5.997 0.116 +ATOM 34 CA GLY 18 6.729 7.305 -4.735 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 1 1 +ENDMDL +REMARK time 0.70 ENERGY 2.41147E+04 +SSBOND 1 CYS -14 CYS -5 +ATOM 1 CA GLY 1 0.099 -0.061 0.108 0.025 +ATOM 2 CA ALA 2 3.922 0.093 0.115 0.018 +ATOM 3 CB ALA 2 4.154 0.401 0.616 0.074 +ATOM 4 CA ALA 3 6.749 -2.446 0.035 0.441 +ATOM 5 CB ALA 3 6.709 -2.671 -0.614 0.309 +ATOM 6 CA ALA 4 10.287 -1.091 0.593 0.747 +ATOM 7 CB ALA 4 10.446 -1.313 1.289 0.218 +ATOM 8 CA CYS 5 12.824 -3.631 -0.828 2.620 +ATOM 9 CB CYS 5 12.082 -4.369 -1.596 0.624 +ATOM 10 CA ALA 6 16.959 -5.511 -1.422 70.491 +ATOM 11 CB ALA 6 17.814 -4.075 -0.892 4.016 +ATOM 12 CA ALA 7 15.519 -11.570 -0.783 41.275 +ATOM 13 CB ALA 7 14.372 -2.457 3.522 663.167 +ATOM 14 CA ALA 8 14.159 -10.385 -3.547 1.787 +ATOM 15 CB ALA 8 14.902 -10.329 -3.488 1.093 +ATOM 16 CA ALA 9 13.711 -14.087 -2.602 0.209 +ATOM 17 CB ALA 9 13.739 -14.407 -1.905 0.096 +ATOM 18 CA ALA 10 9.906 -13.541 -2.378 0.014 +ATOM 19 CB ALA 10 9.644 -12.981 -2.035 0.018 +ATOM 20 CA ALA 11 8.165 -14.333 -5.640 0.016 +ATOM 21 CB ALA 11 7.389 -14.407 -5.846 0.048 +ATOM 22 CA ALA 12 8.287 -10.699 -6.684 0.007 +ATOM 23 CB ALA 12 7.621 -10.616 -6.424 0.001 +ATOM 24 CA ALA 13 9.969 -7.442 -7.624 0.020 +ATOM 25 CB ALA 13 10.009 -7.462 -8.373 0.003 +ATOM 26 CA CYS 14 9.830 -4.091 -5.919 0.013 +ATOM 27 CB CYS 14 9.637 -4.330 -4.742 0.075 +ATOM 28 CA ALA 15 11.078 -0.571 -6.533 0.029 +ATOM 29 CB ALA 15 11.183 0.011 -7.070 0.039 +ATOM 30 CA ALA 16 10.895 2.403 -4.222 0.006 +ATOM 31 CB ALA 16 11.189 2.879 -3.755 0.050 +ATOM 32 CA ALA 17 10.224 5.974 -5.272 0.004 +ATOM 33 CB ALA 17 10.093 6.447 -5.998 0.112 +ATOM 34 CA GLY 18 6.729 7.304 -4.735 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 1 1 +ENDMDL +REMARK time 1.11 ENERGY 3.63983E+04 +SSBOND 1 CYS -14 CYS -5 +ATOM 1 CA GLY 1 0.160 -0.092 0.189 0.004 +ATOM 2 CA ALA 2 3.927 0.108 0.079 0.076 +ATOM 3 CB ALA 2 4.240 0.486 0.717 0.161 +ATOM 4 CA ALA 3 6.599 -2.489 0.110 0.585 +ATOM 5 CB ALA 3 6.927 -2.625 -0.666 0.279 +ATOM 6 CA ALA 4 10.298 -1.197 0.546 7.142 +ATOM 7 CB ALA 4 10.417 -1.274 1.281 0.121 +ATOM 8 CA CYS 5 13.942 -3.486 -1.159 56.717 +ATOM 9 CB CYS 5 12.490 -4.311 -1.601 1.824 +ATOM 10 CA ALA 6 15.990 -10.378 -1.461 316.053 +ATOM 11 CB ALA 6 17.270 -6.864 -1.680 179.530 +ATOM 12 CA ALA 7 14.999 -6.809 1.166 357.254 +ATOM 13 CB ALA 7 15.199 3.924 3.639 261.674 +ATOM 14 CA ALA 8 14.338 -11.946 -4.195 30.951 +ATOM 15 CB ALA 8 14.700 -10.746 -3.711 9.103 +ATOM 16 CA ALA 9 13.163 -14.439 -2.796 1.338 +ATOM 17 CB ALA 9 13.611 -14.542 -1.973 0.404 +ATOM 18 CA ALA 10 9.957 -13.580 -2.322 0.088 +ATOM 19 CB ALA 10 9.683 -12.967 -1.989 0.035 +ATOM 20 CA ALA 11 8.167 -14.368 -5.680 0.005 +ATOM 21 CB ALA 11 7.409 -14.456 -5.874 0.075 +ATOM 22 CA ALA 12 8.275 -10.700 -6.720 0.013 +ATOM 23 CB ALA 12 7.614 -10.614 -6.417 0.007 +ATOM 24 CA ALA 13 9.979 -7.424 -7.626 0.008 +ATOM 25 CB ALA 13 10.024 -7.466 -8.355 0.005 +ATOM 26 CA CYS 14 9.881 -4.060 -5.942 0.032 +ATOM 27 CB CYS 14 9.623 -4.353 -4.830 0.041 +ATOM 28 CA ALA 15 11.120 -0.580 -6.557 0.027 +ATOM 29 CB ALA 15 11.223 -0.071 -7.032 0.049 +ATOM 30 CA ALA 16 10.910 2.394 -4.184 0.031 +ATOM 31 CB ALA 16 11.193 2.881 -3.804 0.021 +ATOM 32 CA ALA 17 10.216 6.044 -5.374 0.012 +ATOM 33 CB ALA 17 10.033 6.423 -5.997 0.056 +ATOM 34 CA GLY 18 6.668 7.257 -4.681 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 1 1 +ENDMDL +REMARK time 1.12 ENERGY 3.64511E+04 +SSBOND 1 CYS -14 CYS -5 +ATOM 1 CA GLY 1 0.163 -0.094 0.191 0.004 +ATOM 2 CA ALA 2 3.925 0.109 0.077 0.072 +ATOM 3 CB ALA 2 4.243 0.490 0.721 0.153 +ATOM 4 CA ALA 3 6.594 -2.489 0.115 0.724 +ATOM 5 CB ALA 3 6.934 -2.623 -0.666 0.281 +ATOM 6 CA ALA 4 10.318 -1.210 0.533 7.449 +ATOM 7 CB ALA 4 10.421 -1.275 1.278 0.142 +ATOM 8 CA CYS 5 13.979 -3.519 -1.169 35.547 +ATOM 9 CB CYS 5 12.509 -4.315 -1.599 1.969 +ATOM 10 CA ALA 6 15.958 -10.533 -1.514 344.460 +ATOM 11 CB ALA 6 17.213 -7.042 -1.718 174.911 +ATOM 12 CA ALA 7 14.962 -6.164 1.372 327.360 +ATOM 13 CB ALA 7 15.237 3.719 3.511 332.161 +ATOM 14 CA ALA 8 14.363 -12.097 -4.199 33.840 +ATOM 15 CB ALA 8 14.695 -10.789 -3.717 10.531 +ATOM 16 CA ALA 9 13.146 -14.447 -2.809 1.410 +ATOM 17 CB ALA 9 13.606 -14.546 -1.980 0.449 +ATOM 18 CA ALA 10 9.945 -13.581 -2.321 0.115 +ATOM 19 CB ALA 10 9.681 -12.966 -1.987 0.045 +ATOM 20 CA ALA 11 8.171 -14.368 -5.678 0.006 +ATOM 21 CB ALA 11 7.413 -14.457 -5.874 0.084 +ATOM 22 CA ALA 12 8.274 -10.701 -6.721 0.014 +ATOM 23 CB ALA 12 7.613 -10.614 -6.417 0.007 +ATOM 24 CA ALA 13 9.980 -7.425 -7.628 0.008 +ATOM 25 CB ALA 13 10.025 -7.466 -8.354 0.005 +ATOM 26 CA CYS 14 9.882 -4.060 -5.942 0.033 +ATOM 27 CB CYS 14 9.622 -4.355 -4.832 0.040 +ATOM 28 CA ALA 15 11.124 -0.577 -6.558 0.030 +ATOM 29 CB ALA 15 11.225 -0.074 -7.031 0.047 +ATOM 30 CA ALA 16 10.907 2.396 -4.185 0.032 +ATOM 31 CB ALA 16 11.194 2.883 -3.805 0.024 +ATOM 32 CA ALA 17 10.219 6.043 -5.379 0.012 +ATOM 33 CB ALA 17 10.033 6.420 -5.995 0.059 +ATOM 34 CA GLY 18 6.663 7.257 -4.679 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 1 1 +ENDMDL +REMARK time 1.13 ENERGY 3.75969E+04 +SSBOND 1 CYS -14 CYS -5 +ATOM 1 CA GLY 1 0.164 -0.094 0.192 0.004 +ATOM 2 CA ALA 2 3.924 0.109 0.077 0.072 +ATOM 3 CB ALA 2 4.244 0.490 0.721 0.151 +ATOM 4 CA ALA 3 6.593 -2.489 0.116 0.794 +ATOM 5 CB ALA 3 6.936 -2.622 -0.666 0.285 +ATOM 6 CA ALA 4 10.323 -1.214 0.529 7.121 +ATOM 7 CB ALA 4 10.422 -1.275 1.277 0.151 +ATOM 8 CA CYS 5 13.988 -3.525 -1.172 25.330 +ATOM 9 CB CYS 5 12.514 -4.316 -1.598 2.035 +ATOM 10 CA ALA 6 15.951 -10.560 -1.526 350.716 +ATOM 11 CB ALA 6 17.199 -7.083 -1.726 168.769 +ATOM 12 CA ALA 7 14.952 -6.019 1.419 298.866 +ATOM 13 CB ALA 7 15.246 3.667 3.480 355.794 +ATOM 14 CA ALA 8 14.368 -12.135 -4.198 37.022 +ATOM 15 CB ALA 8 14.694 -10.800 -3.718 11.788 +ATOM 16 CA ALA 9 13.142 -14.448 -2.812 1.390 +ATOM 17 CB ALA 9 13.604 -14.546 -1.981 0.445 +ATOM 18 CA ALA 10 9.942 -13.582 -2.321 0.123 +ATOM 19 CB ALA 10 9.680 -12.966 -1.987 0.047 +ATOM 20 CA ALA 11 8.172 -14.368 -5.678 0.007 +ATOM 21 CB ALA 11 7.413 -14.457 -5.874 0.085 +ATOM 22 CA ALA 12 8.273 -10.701 -6.722 0.014 +ATOM 23 CB ALA 12 7.612 -10.614 -6.417 0.007 +ATOM 24 CA ALA 13 9.980 -7.425 -7.628 0.008 +ATOM 25 CB ALA 13 10.025 -7.466 -8.354 0.005 +ATOM 26 CA CYS 14 9.882 -4.060 -5.943 0.033 +ATOM 27 CB CYS 14 9.622 -4.355 -4.833 0.040 +ATOM 28 CA ALA 15 11.125 -0.577 -6.558 0.031 +ATOM 29 CB ALA 15 11.225 -0.074 -7.031 0.046 +ATOM 30 CA ALA 16 10.907 2.396 -4.185 0.032 +ATOM 31 CB ALA 16 11.194 2.884 -3.805 0.025 +ATOM 32 CA ALA 17 10.219 6.043 -5.380 0.012 +ATOM 33 CB ALA 17 10.033 6.419 -5.995 0.059 +ATOM 34 CA GLY 18 6.662 7.257 -4.678 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 1 1 +ENDMDL +REMARK time 1.13 ENERGY 3.91050E+04 +SSBOND 1 CYS -14 CYS -5 +ATOM 1 CA GLY 1 0.165 -0.094 0.193 0.004 +ATOM 2 CA ALA 2 3.924 0.109 0.077 0.072 +ATOM 3 CB ALA 2 4.244 0.491 0.722 0.148 +ATOM 4 CA ALA 3 6.593 -2.489 0.117 0.887 +ATOM 5 CB ALA 3 6.937 -2.622 -0.666 0.290 +ATOM 6 CA ALA 4 10.328 -1.218 0.527 6.724 +ATOM 7 CB ALA 4 10.423 -1.276 1.277 0.164 +ATOM 8 CA CYS 5 13.996 -3.528 -1.174 15.309 +ATOM 9 CB CYS 5 12.518 -4.315 -1.598 2.178 +ATOM 10 CA ALA 6 15.946 -10.580 -1.537 356.266 +ATOM 11 CB ALA 6 17.188 -7.118 -1.734 160.320 +ATOM 12 CA ALA 7 14.944 -5.895 1.460 262.431 +ATOM 13 CB ALA 7 15.253 3.618 3.452 381.358 +ATOM 14 CA ALA 8 14.373 -12.170 -4.198 41.775 +ATOM 15 CB ALA 8 14.693 -10.810 -3.719 13.627 +ATOM 16 CA ALA 9 13.138 -14.449 -2.814 1.353 +ATOM 17 CB ALA 9 13.603 -14.547 -1.983 0.434 +ATOM 18 CA ALA 10 9.939 -13.582 -2.321 0.132 +ATOM 19 CB ALA 10 9.679 -12.966 -1.987 0.049 +ATOM 20 CA ALA 11 8.173 -14.368 -5.678 0.007 +ATOM 21 CB ALA 11 7.414 -14.458 -5.874 0.087 +ATOM 22 CA ALA 12 8.273 -10.701 -6.722 0.014 +ATOM 23 CB ALA 12 7.612 -10.614 -6.417 0.007 +ATOM 24 CA ALA 13 9.981 -7.425 -7.628 0.008 +ATOM 25 CB ALA 13 10.026 -7.466 -8.354 0.005 +ATOM 26 CA CYS 14 9.882 -4.060 -5.943 0.033 +ATOM 27 CB CYS 14 9.622 -4.356 -4.833 0.040 +ATOM 28 CA ALA 15 11.125 -0.576 -6.558 0.032 +ATOM 29 CB ALA 15 11.225 -0.075 -7.031 0.046 +ATOM 30 CA ALA 16 10.906 2.397 -4.185 0.032 +ATOM 31 CB ALA 16 11.194 2.884 -3.805 0.025 +ATOM 32 CA ALA 17 10.220 6.043 -5.380 0.012 +ATOM 33 CB ALA 17 10.033 6.418 -5.995 0.060 +ATOM 34 CA GLY 18 6.661 7.257 -4.677 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 1 1 +ENDMDL +REMARK time 1.13 ENERGY 4.15509E+04 +SSBOND 1 CYS -14 CYS -5 +ATOM 1 CA GLY 1 0.166 -0.095 0.193 0.004 +ATOM 2 CA ALA 2 3.923 0.110 0.076 0.075 +ATOM 3 CB ALA 2 4.245 0.492 0.723 0.144 +ATOM 4 CA ALA 3 6.591 -2.489 0.118 1.086 +ATOM 5 CB ALA 3 6.939 -2.621 -0.666 0.301 +ATOM 6 CA ALA 4 10.333 -1.224 0.523 6.415 +ATOM 7 CB ALA 4 10.424 -1.277 1.276 0.198 +ATOM 8 CA CYS 5 14.008 -3.528 -1.177 5.773 +ATOM 9 CB CYS 5 12.524 -4.314 -1.598 2.697 +ATOM 10 CA ALA 6 15.940 -10.596 -1.550 363.741 +ATOM 11 CB ALA 6 17.172 -7.162 -1.744 144.005 +ATOM 12 CA ALA 7 14.931 -5.738 1.514 199.325 +ATOM 13 CB ALA 7 15.263 3.551 3.415 424.472 +ATOM 14 CA ALA 8 14.378 -12.223 -4.196 52.343 +ATOM 15 CB ALA 8 14.691 -10.825 -3.720 17.698 +ATOM 16 CA ALA 9 13.134 -14.450 -2.818 1.289 +ATOM 17 CB ALA 9 13.602 -14.547 -1.985 0.415 +ATOM 18 CA ALA 10 9.935 -13.582 -2.320 0.147 +ATOM 19 CB ALA 10 9.679 -12.965 -1.986 0.052 +ATOM 20 CA ALA 11 8.174 -14.367 -5.677 0.007 +ATOM 21 CB ALA 11 7.415 -14.458 -5.873 0.089 +ATOM 22 CA ALA 12 8.272 -10.701 -6.722 0.014 +ATOM 23 CB ALA 12 7.612 -10.614 -6.417 0.008 +ATOM 24 CA ALA 13 9.981 -7.425 -7.629 0.008 +ATOM 25 CB ALA 13 10.026 -7.466 -8.354 0.005 +ATOM 26 CA CYS 14 9.882 -4.060 -5.943 0.033 +ATOM 27 CB CYS 14 9.622 -4.356 -4.834 0.040 +ATOM 28 CA ALA 15 11.126 -0.575 -6.558 0.032 +ATOM 29 CB ALA 15 11.226 -0.075 -7.031 0.045 +ATOM 30 CA ALA 16 10.906 2.397 -4.185 0.032 +ATOM 31 CB ALA 16 11.194 2.885 -3.805 0.026 +ATOM 32 CA ALA 17 10.220 6.042 -5.381 0.012 +ATOM 33 CB ALA 17 10.032 6.418 -5.994 0.060 +ATOM 34 CA GLY 18 6.660 7.257 -4.677 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 1 1 +ENDMDL +REMARK time 1.15 ENERGY 3.89938E+04 +SSBOND 1 CYS -14 CYS -5 +ATOM 1 CA GLY 1 0.169 -0.096 0.196 0.005 +ATOM 2 CA ALA 2 3.920 0.111 0.075 0.122 +ATOM 3 CB ALA 2 4.247 0.495 0.727 0.126 +ATOM 4 CA ALA 3 6.588 -2.483 0.122 2.766 +ATOM 5 CB ALA 3 6.947 -2.617 -0.666 0.376 +ATOM 6 CA ALA 4 10.353 -1.264 0.508 19.115 +ATOM 7 CB ALA 4 10.428 -1.284 1.273 0.631 +ATOM 8 CA CYS 5 14.068 -3.450 -1.191 162.395 +ATOM 9 CB CYS 5 12.550 -4.290 -1.596 11.519 +ATOM 10 CA ALA 6 15.940 -10.502 -1.600 391.122 +ATOM 11 CB ALA 6 17.117 -7.297 -1.781 71.511 +ATOM 12 CA ALA 7 14.858 -5.281 1.714 72.202 +ATOM 13 CB ALA 7 15.292 3.242 3.270 658.194 +ATOM 14 CA ALA 8 14.380 -12.518 -4.180 131.858 +ATOM 15 CB ALA 8 14.679 -10.908 -3.723 49.142 +ATOM 16 CA ALA 9 13.122 -14.433 -2.832 1.669 +ATOM 17 CB ALA 9 13.597 -14.545 -1.993 0.616 +ATOM 18 CA ALA 10 9.918 -13.588 -2.319 0.256 +ATOM 19 CB ALA 10 9.675 -12.966 -1.985 0.078 +ATOM 20 CA ALA 11 8.179 -14.366 -5.676 0.011 +ATOM 21 CB ALA 11 7.420 -14.459 -5.873 0.097 +ATOM 22 CA ALA 12 8.270 -10.703 -6.724 0.016 +ATOM 23 CB ALA 12 7.611 -10.613 -6.416 0.008 +ATOM 24 CA ALA 13 9.983 -7.426 -7.630 0.008 +ATOM 25 CB ALA 13 10.027 -7.466 -8.354 0.005 +ATOM 26 CA CYS 14 9.882 -4.059 -5.944 0.034 +ATOM 27 CB CYS 14 9.621 -4.358 -4.836 0.040 +ATOM 28 CA ALA 15 11.130 -0.572 -6.559 0.036 +ATOM 29 CB ALA 15 11.228 -0.078 -7.030 0.042 +ATOM 30 CA ALA 16 10.903 2.399 -4.187 0.033 +ATOM 31 CB ALA 16 11.195 2.887 -3.805 0.029 +ATOM 32 CA ALA 17 10.223 6.041 -5.385 0.012 +ATOM 33 CB ALA 17 10.032 6.414 -5.992 0.063 +ATOM 34 CA GLY 18 6.655 7.257 -4.674 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 1 1 +ENDMDL +REMARK time 1.40 ENERGY 2.75192E+04 +ATOM 1 CA GLY 1 0.187 -0.132 0.234 0.064 +ATOM 2 CA ALA 2 3.877 0.171 0.098 0.193 +ATOM 3 CB ALA 2 4.270 0.542 0.760 0.027 +ATOM 4 CA ALA 3 6.643 -2.378 0.145 6.627 +ATOM 5 CB ALA 3 7.064 -2.525 -0.609 0.481 +ATOM 6 CA ALA 4 10.876 -2.170 0.235 14.949 +ATOM 7 CB ALA 4 10.547 -1.488 1.161 2.425 +ATOM 8 CA CYS 5 15.230 -1.458 -1.833 402.266 +ATOM 9 CB CYS 5 13.196 -3.566 -1.661 18.238 +ATOM 10 CA ALA 6 16.174 -2.604 -1.270 90.944 +ATOM 11 CB ALA 6 16.041 -8.234 -2.061 20.701 +ATOM 12 CA ALA 7 13.499 -4.603 2.105 19.349 +ATOM 13 CB ALA 7 15.408 -5.866 0.029 1973.939 +ATOM 14 CA ALA 8 14.735 -15.196 -1.610 69.250 +ATOM 15 CB ALA 8 14.639 -12.323 -3.338 15.128 +ATOM 16 CA ALA 9 12.352 -14.895 -3.038 21.455 +ATOM 17 CB ALA 9 13.157 -14.861 -2.068 47.110 +ATOM 18 CA ALA 10 9.535 -13.478 -2.272 0.992 +ATOM 19 CB ALA 10 9.595 -12.915 -1.951 0.523 +ATOM 20 CA ALA 11 8.264 -14.387 -5.669 0.043 +ATOM 21 CB ALA 11 7.516 -14.493 -5.855 0.244 +ATOM 22 CA ALA 12 8.235 -10.707 -6.749 0.008 +ATOM 23 CB ALA 12 7.588 -10.602 -6.404 0.017 +ATOM 24 CA ALA 13 10.010 -7.463 -7.647 0.016 +ATOM 25 CB ALA 13 10.044 -7.476 -8.357 0.010 +ATOM 26 CA CYS 14 9.876 -4.044 -5.972 0.030 +ATOM 27 CB CYS 14 9.610 -4.396 -4.867 0.042 +ATOM 28 CA ALA 15 11.208 -0.530 -6.539 0.043 +ATOM 29 CB ALA 15 11.262 -0.098 -7.035 0.034 +ATOM 30 CA ALA 16 10.851 2.459 -4.240 0.059 +ATOM 31 CB ALA 16 11.221 2.938 -3.804 0.061 +ATOM 32 CA ALA 17 10.230 5.997 -5.421 0.019 +ATOM 33 CB ALA 17 10.013 6.359 -5.970 0.051 +ATOM 34 CA GLY 18 6.618 7.249 -4.647 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +ENDMDL +REMARK time 1.41 ENERGY 2.84844E+04 +ATOM 1 CA GLY 1 0.186 -0.133 0.234 0.065 +ATOM 2 CA ALA 2 3.877 0.172 0.098 0.198 +ATOM 3 CB ALA 2 4.270 0.543 0.760 0.026 +ATOM 4 CA ALA 3 6.645 -2.377 0.144 6.721 +ATOM 5 CB ALA 3 7.065 -2.524 -0.608 0.485 +ATOM 6 CA ALA 4 10.886 -2.180 0.231 14.844 +ATOM 7 CB ALA 4 10.550 -1.491 1.158 2.493 +ATOM 8 CA CYS 5 15.235 -1.438 -1.842 397.381 +ATOM 9 CB CYS 5 13.204 -3.556 -1.662 18.459 +ATOM 10 CA ALA 6 16.176 -2.504 -1.254 85.889 +ATOM 11 CB ALA 6 16.027 -8.235 -2.061 20.544 +ATOM 12 CA ALA 7 13.492 -4.648 2.074 19.129 +ATOM 13 CB ALA 7 15.407 -5.993 -0.010 1919.594 +ATOM 14 CA ALA 8 14.749 -15.164 -1.557 70.400 +ATOM 15 CB ALA 8 14.646 -12.327 -3.329 15.398 +ATOM 16 CA ALA 9 12.334 -14.915 -3.042 21.776 +ATOM 17 CB ALA 9 13.143 -14.875 -2.065 48.325 +ATOM 18 CA ALA 10 9.530 -13.472 -2.270 1.023 +ATOM 19 CB ALA 10 9.594 -12.914 -1.950 0.541 +ATOM 20 CA ALA 11 8.265 -14.388 -5.670 0.044 +ATOM 21 CB ALA 11 7.517 -14.494 -5.855 0.247 +ATOM 22 CA ALA 12 8.235 -10.707 -6.749 0.008 +ATOM 23 CB ALA 12 7.588 -10.601 -6.404 0.017 +ATOM 24 CA ALA 13 10.010 -7.463 -7.647 0.016 +ATOM 25 CB ALA 13 10.044 -7.476 -8.357 0.010 +ATOM 26 CA CYS 14 9.876 -4.044 -5.973 0.030 +ATOM 27 CB CYS 14 9.610 -4.397 -4.868 0.042 +ATOM 28 CA ALA 15 11.209 -0.530 -6.538 0.043 +ATOM 29 CB ALA 15 11.263 -0.098 -7.035 0.035 +ATOM 30 CA ALA 16 10.850 2.460 -4.241 0.059 +ATOM 31 CB ALA 16 11.222 2.938 -3.803 0.061 +ATOM 32 CA ALA 17 10.230 5.996 -5.421 0.019 +ATOM 33 CB ALA 17 10.013 6.359 -5.970 0.051 +ATOM 34 CA GLY 18 6.618 7.249 -4.647 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +ENDMDL +REMARK time 1.41 ENERGY 2.92375E+04 +ATOM 1 CA GLY 1 0.186 -0.133 0.234 0.066 +ATOM 2 CA ALA 2 3.877 0.173 0.099 0.201 +ATOM 3 CB ALA 2 4.270 0.543 0.760 0.026 +ATOM 4 CA ALA 3 6.646 -2.377 0.144 6.769 +ATOM 5 CB ALA 3 7.066 -2.524 -0.607 0.487 +ATOM 6 CA ALA 4 10.891 -2.184 0.229 14.776 +ATOM 7 CB ALA 4 10.551 -1.493 1.157 2.528 +ATOM 8 CA CYS 5 15.237 -1.428 -1.847 394.293 +ATOM 9 CB CYS 5 13.208 -3.551 -1.663 18.572 +ATOM 10 CA ALA 6 16.177 -2.456 -1.246 83.504 +ATOM 11 CB ALA 6 16.021 -8.236 -2.062 21.027 +ATOM 12 CA ALA 7 13.488 -4.671 2.059 19.104 +ATOM 13 CB ALA 7 15.406 -6.054 -0.028 1875.403 +ATOM 14 CA ALA 8 14.755 -15.148 -1.531 70.882 +ATOM 15 CB ALA 8 14.649 -12.330 -3.325 15.534 +ATOM 16 CA ALA 9 12.325 -14.925 -3.044 21.928 +ATOM 17 CB ALA 9 13.135 -14.882 -2.064 48.891 +ATOM 18 CA ALA 10 9.528 -13.470 -2.269 1.039 +ATOM 19 CB ALA 10 9.593 -12.913 -1.950 0.551 +ATOM 20 CA ALA 11 8.265 -14.388 -5.670 0.045 +ATOM 21 CB ALA 11 7.518 -14.494 -5.855 0.248 +ATOM 22 CA ALA 12 8.235 -10.707 -6.749 0.008 +ATOM 23 CB ALA 12 7.588 -10.601 -6.404 0.017 +ATOM 24 CA ALA 13 10.011 -7.464 -7.647 0.016 +ATOM 25 CB ALA 13 10.044 -7.476 -8.357 0.011 +ATOM 26 CA CYS 14 9.876 -4.043 -5.973 0.030 +ATOM 27 CB CYS 14 9.610 -4.397 -4.868 0.043 +ATOM 28 CA ALA 15 11.209 -0.529 -6.538 0.043 +ATOM 29 CB ALA 15 11.263 -0.098 -7.036 0.035 +ATOM 30 CA ALA 16 10.850 2.461 -4.242 0.060 +ATOM 31 CB ALA 16 11.222 2.938 -3.803 0.061 +ATOM 32 CA ALA 17 10.229 5.996 -5.421 0.019 +ATOM 33 CB ALA 17 10.013 6.359 -5.970 0.051 +ATOM 34 CA GLY 18 6.618 7.248 -4.646 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +ENDMDL +REMARK time 1.41 ENERGY 3.02397E+04 +ATOM 1 CA GLY 1 0.186 -0.134 0.235 0.066 +ATOM 2 CA ALA 2 3.877 0.174 0.099 0.204 +ATOM 3 CB ALA 2 4.270 0.543 0.760 0.026 +ATOM 4 CA ALA 3 6.647 -2.377 0.144 6.821 +ATOM 5 CB ALA 3 7.066 -2.523 -0.607 0.490 +ATOM 6 CA ALA 4 10.896 -2.188 0.227 14.690 +ATOM 7 CB ALA 4 10.552 -1.494 1.156 2.565 +ATOM 8 CA CYS 5 15.239 -1.418 -1.852 390.541 +ATOM 9 CB CYS 5 13.211 -3.546 -1.664 18.689 +ATOM 10 CA ALA 6 16.177 -2.408 -1.238 81.197 +ATOM 11 CB ALA 6 16.014 -8.237 -2.063 22.697 +ATOM 12 CA ALA 7 13.485 -4.693 2.044 19.169 +ATOM 13 CB ALA 7 15.405 -6.115 -0.045 1814.840 +ATOM 14 CA ALA 8 14.762 -15.132 -1.505 71.280 +ATOM 15 CB ALA 8 14.652 -12.332 -3.321 15.672 +ATOM 16 CA ALA 9 12.316 -14.935 -3.046 22.078 +ATOM 17 CB ALA 9 13.128 -14.889 -2.063 49.442 +ATOM 18 CA ALA 10 9.525 -13.467 -2.268 1.054 +ATOM 19 CB ALA 10 9.593 -12.912 -1.949 0.559 +ATOM 20 CA ALA 11 8.266 -14.389 -5.670 0.046 +ATOM 21 CB ALA 11 7.519 -14.494 -5.855 0.249 +ATOM 22 CA ALA 12 8.235 -10.706 -6.749 0.008 +ATOM 23 CB ALA 12 7.588 -10.601 -6.404 0.017 +ATOM 24 CA ALA 13 10.011 -7.464 -7.647 0.016 +ATOM 25 CB ALA 13 10.044 -7.476 -8.357 0.011 +ATOM 26 CA CYS 14 9.876 -4.043 -5.973 0.030 +ATOM 27 CB CYS 14 9.610 -4.398 -4.868 0.043 +ATOM 28 CA ALA 15 11.210 -0.529 -6.538 0.043 +ATOM 29 CB ALA 15 11.263 -0.098 -7.036 0.035 +ATOM 30 CA ALA 16 10.850 2.461 -4.242 0.060 +ATOM 31 CB ALA 16 11.222 2.939 -3.803 0.061 +ATOM 32 CA ALA 17 10.229 5.996 -5.421 0.019 +ATOM 33 CB ALA 17 10.012 6.358 -5.970 0.051 +ATOM 34 CA GLY 18 6.619 7.248 -4.646 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +ENDMDL +REMARK time 1.41 ENERGY 3.15199E+04 +ATOM 1 CA GLY 1 0.185 -0.134 0.235 0.067 +ATOM 2 CA ALA 2 3.876 0.175 0.100 0.207 +ATOM 3 CB ALA 2 4.270 0.544 0.760 0.026 +ATOM 4 CA ALA 3 6.648 -2.377 0.144 6.877 +ATOM 5 CB ALA 3 7.067 -2.523 -0.606 0.493 +ATOM 6 CA ALA 4 10.901 -2.193 0.225 14.579 +ATOM 7 CB ALA 4 10.554 -1.495 1.154 2.606 +ATOM 8 CA CYS 5 15.241 -1.408 -1.856 385.968 +ATOM 9 CB CYS 5 13.215 -3.541 -1.665 18.812 +ATOM 10 CA ALA 6 16.178 -2.360 -1.231 79.004 +ATOM 11 CB ALA 6 16.008 -8.239 -2.066 26.986 +ATOM 12 CA ALA 7 13.481 -4.716 2.029 19.370 +ATOM 13 CB ALA 7 15.405 -6.174 -0.061 1734.532 +ATOM 14 CA ALA 8 14.769 -15.115 -1.480 71.562 +ATOM 15 CB ALA 8 14.656 -12.334 -3.317 15.807 +ATOM 16 CA ALA 9 12.307 -14.946 -3.048 22.226 +ATOM 17 CB ALA 9 13.121 -14.896 -2.062 49.977 +ATOM 18 CA ALA 10 9.523 -13.465 -2.267 1.068 +ATOM 19 CB ALA 10 9.592 -12.911 -1.949 0.568 +ATOM 20 CA ALA 11 8.266 -14.389 -5.671 0.046 +ATOM 21 CB ALA 11 7.519 -14.495 -5.855 0.250 +ATOM 22 CA ALA 12 8.234 -10.706 -6.749 0.008 +ATOM 23 CB ALA 12 7.588 -10.601 -6.404 0.017 +ATOM 24 CA ALA 13 10.011 -7.464 -7.647 0.016 +ATOM 25 CB ALA 13 10.045 -7.476 -8.357 0.011 +ATOM 26 CA CYS 14 9.876 -4.043 -5.973 0.030 +ATOM 27 CB CYS 14 9.609 -4.398 -4.868 0.043 +ATOM 28 CA ALA 15 11.210 -0.529 -6.537 0.042 +ATOM 29 CB ALA 15 11.263 -0.098 -7.036 0.036 +ATOM 30 CA ALA 16 10.850 2.461 -4.243 0.060 +ATOM 31 CB ALA 16 11.223 2.939 -3.803 0.061 +ATOM 32 CA ALA 17 10.229 5.995 -5.421 0.019 +ATOM 33 CB ALA 17 10.012 6.358 -5.970 0.051 +ATOM 34 CA GLY 18 6.619 7.248 -4.646 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +ENDMDL +REMARK time 1.42 ENERGY 3.72350E+04 +ATOM 1 CA GLY 1 0.184 -0.135 0.235 0.068 +ATOM 2 CA ALA 2 3.876 0.177 0.101 0.221 +ATOM 3 CB ALA 2 4.270 0.544 0.760 0.025 +ATOM 4 CA ALA 3 6.652 -2.376 0.144 7.149 +ATOM 5 CB ALA 3 7.069 -2.521 -0.604 0.506 +ATOM 6 CA ALA 4 10.921 -2.210 0.217 13.859 +ATOM 7 CB ALA 4 10.559 -1.501 1.149 2.800 +ATOM 8 CA CYS 5 15.248 -1.370 -1.872 360.948 +ATOM 9 CB CYS 5 13.229 -3.521 -1.667 19.351 +ATOM 10 CA ALA 6 16.184 -2.185 -1.211 72.926 +ATOM 11 CB ALA 6 15.984 -8.259 -2.094 130.283 +ATOM 12 CA ALA 7 13.464 -4.801 1.976 22.578 +ATOM 13 CB ALA 7 15.404 -6.386 -0.099 1278.744 +ATOM 14 CA ALA 8 14.795 -15.050 -1.382 71.138 +ATOM 15 CB ALA 8 14.668 -12.342 -3.300 16.257 +ATOM 16 CA ALA 9 12.273 -14.985 -3.056 22.768 +ATOM 17 CB ALA 9 13.093 -14.924 -2.058 51.872 +ATOM 18 CA ALA 10 9.513 -13.455 -2.264 1.118 +ATOM 19 CB ALA 10 9.590 -12.908 -1.947 0.599 +ATOM 20 CA ALA 11 8.267 -14.391 -5.672 0.048 +ATOM 21 CB ALA 11 7.522 -14.496 -5.855 0.253 +ATOM 22 CA ALA 12 8.234 -10.706 -6.749 0.008 +ATOM 23 CB ALA 12 7.587 -10.601 -6.404 0.017 +ATOM 24 CA ALA 13 10.011 -7.466 -7.648 0.016 +ATOM 25 CB ALA 13 10.045 -7.476 -8.357 0.011 +ATOM 26 CA CYS 14 9.876 -4.043 -5.974 0.030 +ATOM 27 CB CYS 14 9.609 -4.399 -4.869 0.043 +ATOM 28 CA ALA 15 11.212 -0.529 -6.536 0.042 +ATOM 29 CB ALA 15 11.264 -0.098 -7.037 0.037 +ATOM 30 CA ALA 16 10.849 2.463 -4.244 0.061 +ATOM 31 CB ALA 16 11.223 2.940 -3.803 0.060 +ATOM 32 CA ALA 17 10.228 5.995 -5.421 0.019 +ATOM 33 CB ALA 17 10.011 6.357 -5.970 0.050 +ATOM 34 CA GLY 18 6.619 7.248 -4.646 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +ENDMDL diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/ss.pdb b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/ss.pdb new file mode 100644 index 0000000..072c597 --- /dev/null +++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/ss.pdb @@ -0,0 +1,56 @@ +REMARK time 4389.65 ENERGY 7.39026E+00 +SSBOND 1 CYS 4 CYS 13 +ATOM 1 CA GLY 1 18.887 -10.163 -10.608 0.012 +ATOM 2 CA ALA 2 18.562 -9.885 -6.834 0.020 +ATOM 3 CB ALA 2 18.353 -9.134 -6.608 0.009 +ATOM 4 CA ALA 3 16.754 -11.361 -3.915 0.008 +ATOM 5 CB ALA 3 16.860 -12.098 -3.836 0.112 +ATOM 6 CA ALA 4 16.762 -9.897 -0.433 0.060 +ATOM 7 CB ALA 4 16.145 -9.572 -0.328 0.050 +ATOM 8 CA CYS 5 15.755 -12.524 2.082 0.002 +ATOM 9 CB CYS 5 16.051 -13.633 1.487 0.072 +ATOM 10 CA ALA 6 15.104 -12.916 5.816 0.009 +ATOM 11 CB ALA 6 14.965 -12.382 6.257 0.010 +ATOM 12 CA ALA 7 12.233 -15.298 5.159 0.023 +ATOM 13 CB ALA 7 11.752 -15.096 4.590 0.108 +ATOM 14 CA ALA 8 12.615 -18.906 4.131 0.042 +ATOM 15 CB ALA 8 12.996 -18.890 4.861 0.008 +ATOM 16 CA ALA 9 9.909 -21.356 3.181 0.011 +ATOM 17 CB ALA 9 9.333 -20.985 3.212 0.086 +ATOM 18 CA ALA 10 10.743 -20.954 -0.478 0.081 +ATOM 19 CB ALA 10 10.850 -20.324 -0.915 0.001 +ATOM 20 CA ALA 11 12.566 -23.869 -1.971 0.022 +ATOM 21 CB ALA 11 12.731 -24.062 -2.616 0.275 +ATOM 22 CA ALA 12 15.810 -21.927 -1.726 0.004 +ATOM 23 CB ALA 12 15.774 -21.687 -2.426 0.135 +ATOM 24 CA ALA 13 18.582 -20.075 0.198 0.010 +ATOM 25 CB ALA 13 19.150 -20.569 0.255 0.020 +ATOM 26 CA CYS 14 19.577 -16.394 -0.296 0.009 +ATOM 27 CB CYS 14 18.494 -15.682 -0.508 0.016 +ATOM 28 CA ALA 15 22.406 -14.224 1.116 0.034 +ATOM 29 CB ALA 15 23.137 -14.120 1.199 0.111 +ATOM 30 CA ALA 16 22.651 -10.366 0.632 0.010 +ATOM 31 CB ALA 16 22.481 -9.688 0.945 0.009 +ATOM 32 CA ALA 17 25.991 -8.590 0.178 0.018 +ATOM 33 CB ALA 17 26.589 -8.669 0.306 0.039 +ATOM 34 CA GLY 18 26.757 -7.435 -3.316 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 9 27 +ENDMDL diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/unres_eval.csh b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/unres_eval.csh new file mode 100755 index 0000000..787be7f --- /dev/null +++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/e/unres_eval.csh @@ -0,0 +1,24 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX small +setenv OUT1FILE NO +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/czarek/UNRES/GIT/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe +#----------------------------------------------------------------------------- +setenv DD /users/czarek/UNRES/GIT/unres/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- + +$UNRES_BIN $* diff --git a/examples/unres/new/MD/DYN_SS/ss/ss.pdb b/examples/unres/new/MD/DYN_SS/ss/ss.pdb new file mode 100644 index 0000000..072c597 --- /dev/null +++ b/examples/unres/new/MD/DYN_SS/ss/ss.pdb @@ -0,0 +1,56 @@ +REMARK time 4389.65 ENERGY 7.39026E+00 +SSBOND 1 CYS 4 CYS 13 +ATOM 1 CA GLY 1 18.887 -10.163 -10.608 0.012 +ATOM 2 CA ALA 2 18.562 -9.885 -6.834 0.020 +ATOM 3 CB ALA 2 18.353 -9.134 -6.608 0.009 +ATOM 4 CA ALA 3 16.754 -11.361 -3.915 0.008 +ATOM 5 CB ALA 3 16.860 -12.098 -3.836 0.112 +ATOM 6 CA ALA 4 16.762 -9.897 -0.433 0.060 +ATOM 7 CB ALA 4 16.145 -9.572 -0.328 0.050 +ATOM 8 CA CYS 5 15.755 -12.524 2.082 0.002 +ATOM 9 CB CYS 5 16.051 -13.633 1.487 0.072 +ATOM 10 CA ALA 6 15.104 -12.916 5.816 0.009 +ATOM 11 CB ALA 6 14.965 -12.382 6.257 0.010 +ATOM 12 CA ALA 7 12.233 -15.298 5.159 0.023 +ATOM 13 CB ALA 7 11.752 -15.096 4.590 0.108 +ATOM 14 CA ALA 8 12.615 -18.906 4.131 0.042 +ATOM 15 CB ALA 8 12.996 -18.890 4.861 0.008 +ATOM 16 CA ALA 9 9.909 -21.356 3.181 0.011 +ATOM 17 CB ALA 9 9.333 -20.985 3.212 0.086 +ATOM 18 CA ALA 10 10.743 -20.954 -0.478 0.081 +ATOM 19 CB ALA 10 10.850 -20.324 -0.915 0.001 +ATOM 20 CA ALA 11 12.566 -23.869 -1.971 0.022 +ATOM 21 CB ALA 11 12.731 -24.062 -2.616 0.275 +ATOM 22 CA ALA 12 15.810 -21.927 -1.726 0.004 +ATOM 23 CB ALA 12 15.774 -21.687 -2.426 0.135 +ATOM 24 CA ALA 13 18.582 -20.075 0.198 0.010 +ATOM 25 CB ALA 13 19.150 -20.569 0.255 0.020 +ATOM 26 CA CYS 14 19.577 -16.394 -0.296 0.009 +ATOM 27 CB CYS 14 18.494 -15.682 -0.508 0.016 +ATOM 28 CA ALA 15 22.406 -14.224 1.116 0.034 +ATOM 29 CB ALA 15 23.137 -14.120 1.199 0.111 +ATOM 30 CA ALA 16 22.651 -10.366 0.632 0.010 +ATOM 31 CB ALA 16 22.481 -9.688 0.945 0.009 +ATOM 32 CA ALA 17 25.991 -8.590 0.178 0.018 +ATOM 33 CB ALA 17 26.589 -8.669 0.306 0.039 +ATOM 34 CA GLY 18 26.757 -7.435 -3.316 0.000 +TER +CONECT 1 2 +CONECT 2 4 3 +CONECT 4 6 5 +CONECT 6 8 7 +CONECT 8 10 9 +CONECT 10 12 11 +CONECT 12 14 13 +CONECT 14 16 15 +CONECT 16 18 17 +CONECT 18 20 19 +CONECT 20 22 21 +CONECT 22 24 23 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 34 33 +CONECT 9 27 +ENDMDL diff --git a/examples/unres/new/MULTCONF/int2pdb/1aoy_csa_GB000.int b/examples/unres/new/MULTCONF/int2pdb/1aoy_csa_GB000.int new file mode 100644 index 0000000..0e40dfc --- /dev/null +++ b/examples/unres/new/MULTCONF/int2pdb/1aoy_csa_GB000.int @@ -0,0 +1,360 @@ + 1 -12280.49 0 + 91.7470 93.0307 91.7651 90.8753 89.4859 90.2383 90.7364 89.9519 + 91.1195 90.1004 89.4604 91.6601 92.3411 89.0756 102.1313 103.5873 + 99.9419 98.9062 142.1300 89.7534 90.3507 87.6232 89.2646 89.7406 + 89.9026 89.8210 89.3372 90.5796 90.3260 93.0138 103.4376 101.6655 + 97.9104 92.2707 126.8730 120.3182 93.2251 93.0368 91.8335 91.6973 + 88.3522 91.8664 90.0631 90.9540 93.5585 91.0884 96.7144 94.5563 + 121.6862 119.2974 118.6604 120.6294 116.4024 118.8341 88.9975 96.9899 + 93.5483 112.7045 118.9960 118.7120 118.7621 119.2161 118.6440 94.3626 + 91.6851 + 78.0369 48.2133 48.7562 53.2015 51.3426 51.2705 50.1790 50.1775 + 52.3794 49.7564 48.5750 53.3835 51.8500 -119.7561 131.9731 6.2598 + -168.8405 20.7266 -111.3934 56.7210 55.2606 53.1899 53.0870 49.6846 + 53.4507 51.2304 50.5104 54.1837 51.4569 -98.4352 143.6000 52.8886 + 40.8878 96.1743 -114.5986 -106.0785 50.9155 47.5201 49.3251 51.1425 + 50.2463 50.1252 50.2389 49.5971 50.6608 47.0827 -114.4213 -151.3068 + -164.4524 -150.5248 -165.7437 -158.4165 -148.6021 -104.9149 59.9643 -100.2806 + 140.7848 -137.1879 -168.0041 -151.7895 -165.8541 -158.4543 -130.1090 64.4833 + 139.8076 150.9316 121.4931 171.2759 146.7912 113.9817 126.7787 126.0424 + 129.8122 128.8157 133.4067 147.0280 128.9735 114.0420 158.6508 126.2082 + 140.6977 118.8590 121.9915 122.8685 0.0000 129.8009 135.7554 133.1892 + 129.6320 133.1212 126.6663 116.9233 124.8921 127.6262 0.0000 155.4549 + 103.4821 100.2143 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-123.5215 80.3257 -138.7640 91.4842 -145.1870 -76.4169 -56.3947 + -18.1293 -100.5694 -85.2892 -97.3839 -105.1683 42.6391 -166.9750 -141.0230 + -76.0876 diff --git a/examples/unres/new/MULTCONF/int2pdb/1aoy_eval.inp b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval.inp new file mode 100644 index 0000000..3c0e8cb --- /dev/null +++ b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval.inp @@ -0,0 +1,16 @@ +1aoy +SEED=-3059743 MULTCONF RESCALE_MODE=0 OVERLAP NOSEARCHSC PDBREF PDBOUT +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 WSCCOR=0.00000 & +CUTOFF=7.00000 WCORR4=0.00000 +native.pdb +67 + D GLN GLU GLU LEU VAL LYS ALA PHE LYS ALA LEU LEU LYS GLU GLU LYS PHE SER SER + GLN GLY GLU ILE VAL ALA ALA LEU GLN GLU GLN GLY PHE ASP ASN ILE ASN GLN SER LYS + VAL SER ARG MET LEU THR LYS PHE GLY ALA VAL ARG THR ARG ASN ALA LYS MET GLU MET + VAL TYR CYS LEU PRO ALA D +0 +0 +1aoy_csa_GB000.int diff --git a/examples/unres/new/MULTCONF/int2pdb/1aoy_eval.intin b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/int2pdb/1aoy_eval.out_GB000 b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval.out_GB000 new file mode 100644 index 0000000..405d92c --- /dev/null +++ b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval.out_GB000 @@ -0,0 +1,880 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1aoy_eval.inp + Output file : 1aoy_eval.out_GB000 + + Sidechain potential file : + /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16- + 10-8k + SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm + Electrostatic potential file : + /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm + Bending parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm + Threading database : + /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 3.1 build 39 + compiled Fri Nov 9 14:19:03 2012 + compiled by czarek@piasek3 + OS name: Linux + OS release: 2.6.32-42-generic + OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ 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(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 0 +Library routine used to diagonalize matrices. + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 SS_DEPTH -7.39571661678271 + HT 0.000000000000000E+000 +PDB data will be read from file native.pdb + Nres: 66 +Backbone and SC coordinates as read from the PDB + 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582 + 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370 + 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948 + 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069 + 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216 + 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690 + 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171 + 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842 + 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209 + 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150 + 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894 + 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176 + 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462 + 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572 + 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839 + 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955 + 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081 + 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506 + 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987 + 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668 + 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014 + 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630 + 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662 + 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782 + 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962 + 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556 + 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638 + 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209 + 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241 + 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444 + 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295 + 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983 + 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349 + 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336 + 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061 + 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740 + 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404 + 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768 + 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661 + 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771 + 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479 + 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672 + 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572 + 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435 + 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555 + 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300 + 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502 + 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435 + 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773 + 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515 + 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021 + 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920 + 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446 + 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476 + 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346 + 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463 + 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995 + 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155 + 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202 + 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836 + 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210 + 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346 + 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202 + 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884 + 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703 + 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973 + 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256 +nsup= 65 nstart_sup= 2 + After sideadd + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +GLN 2 3.844 0.000 0.000 2.794 134.341 -124.887 +GLU 3 3.836 85.088 0.000 2.793 145.984 -119.712 +GLU 4 3.844 85.088 -180.000 2.335 165.761 -119.383 +LEU 5 3.822 100.862 61.029 2.087 150.012 -43.998 +VAL 6 3.835 85.042 60.101 1.479 143.527 -76.712 +LYS 7 3.854 98.415 51.719 2.887 102.244 -53.662 +ALA 8 3.792 89.333 43.772 0.764 124.673 -73.856 +PHE 9 3.855 93.002 47.600 2.977 145.839 -17.616 +LYS 10 3.840 95.761 50.088 2.627 145.353 -103.968 +ALA 11 3.837 90.825 42.865 0.763 126.329 -72.874 +LEU 12 3.854 94.796 50.779 2.055 145.616 -102.635 +LEU 13 3.822 90.765 52.347 2.125 135.062 -104.680 +LYS 14 3.829 94.712 44.257 3.089 153.069 -110.877 +GLU 15 3.856 89.364 54.034 2.800 143.083 -101.827 +GLU 16 3.868 87.833 65.911 2.801 143.650 -140.617 +LYS 17 3.824 101.146 -136.156 2.983 132.944 -50.123 +PHE 18 3.833 108.949 108.066 2.895 142.643 176.338 +SER 19 3.812 115.328 84.879 1.286 120.744 -81.597 +SER 20 3.839 97.388 -174.849 1.285 122.149 -92.963 +GLN 21 3.838 145.229 19.035 2.822 122.899 -94.618 +GLY 22 3.830 96.167 -102.179 0.000 0.000 0.000 +GLU 23 3.832 87.708 52.129 2.798 144.881 -71.230 +ILE 24 3.842 93.813 60.495 1.974 129.903 -67.944 +VAL 25 3.857 89.196 36.496 1.485 137.929 -68.865 +ALA 26 3.825 90.061 64.876 0.763 127.392 -75.856 +ALA 27 3.844 92.711 37.778 0.762 125.959 -73.533 +LEU 28 3.837 93.953 60.852 2.133 144.428 -118.273 +GLN 29 3.847 89.639 49.049 2.731 146.235 -107.818 +GLU 30 3.831 87.187 61.120 2.631 145.032 -115.829 +GLN 31 3.841 91.109 44.322 2.703 149.438 -92.025 +GLY 32 3.811 94.394 56.746 0.000 0.000 0.000 +PHE 33 3.824 110.834 -80.743 2.976 139.568 176.940 +ASP 34 3.820 118.883 119.108 1.973 145.744 -151.055 +ASN 35 3.823 90.156 171.891 1.990 165.457 -24.707 +ILE 36 3.818 99.786 74.292 1.771 171.076 -2.676 +ASN 37 3.823 134.742 106.179 2.032 111.842 -90.686 +GLN 38 3.849 141.528 154.314 2.807 141.482 -55.701 +SER 39 3.841 90.276 -83.188 1.277 149.270 -72.325 +LYS 40 3.851 92.229 49.958 2.772 169.764 -115.140 +VAL 41 3.826 90.983 50.412 1.475 143.767 -77.293 +SER 42 3.840 95.311 43.548 1.278 110.306 -77.022 +ARG 43 3.835 89.235 46.977 3.851 137.190 -80.014 +MET 44 3.832 92.375 48.901 2.620 153.603 -103.522 +LEU 45 3.854 90.668 48.245 2.134 148.604 -94.635 +THR 46 3.825 91.224 54.604 1.473 139.687 -84.515 +LYS 47 3.857 92.734 37.794 2.812 125.280 -22.637 +PHE 48 3.834 96.336 49.291 2.993 139.267 -136.897 +GLY 49 3.824 92.128 34.111 0.000 0.000 0.000 +ALA 50 3.816 104.355 -126.423 0.764 149.390 -68.581 +VAL 51 3.835 123.753 -177.197 1.486 150.382 -108.385 +ARG 52 3.837 134.004 -142.309 3.575 169.545 -60.351 +THR 53 3.834 109.931 -128.122 1.473 146.483 -104.053 +ARG 54 3.814 141.590 160.792 3.550 137.298 -86.171 +ASN 55 3.837 111.584 -96.038 2.038 109.666 -76.240 +ALA 56 3.838 130.331 -155.911 0.764 128.684 -76.112 +LYS 57 3.847 91.279 -62.702 2.881 133.320 -146.864 +MET 58 3.846 95.511 40.432 2.556 121.009 -125.157 +GLU 59 3.843 91.794 -102.279 2.762 170.731 -151.508 +MET 60 3.826 112.439 150.822 2.015 160.522 122.577 +VAL 61 3.824 100.366 -126.173 1.478 150.183 -98.626 +TYR 62 3.810 136.018 157.820 3.400 163.623 129.853 +CYS 63 3.820 116.166 -93.286 1.391 121.668 -77.637 +LEU 64 3.802 138.758 163.693 2.098 167.831 30.516 +PRO 65 3.860 124.430 -106.601 1.416 99.123 -107.923 +ALA 66 3.841 124.679 -154.465 0.762 64.215 12.653 +D 67 3.860 124.679 -180.000 0.000 0.000 0.000 + ITEL + 1 21 0 + 2 13 1 + 3 15 1 + 4 15 1 + 5 5 1 + 6 6 1 + 7 19 1 + 8 9 1 + 9 3 1 + 10 19 1 + 11 9 1 + 12 5 1 + 13 5 1 + 14 19 1 + 15 15 1 + 16 15 1 + 17 19 1 + 18 3 1 + 19 12 1 + 20 12 1 + 21 13 1 + 22 10 1 + 23 15 1 + 24 4 1 + 25 6 1 + 26 9 1 + 27 9 1 + 28 5 1 + 29 13 1 + 30 15 1 + 31 13 1 + 32 10 1 + 33 3 1 + 34 16 1 + 35 14 1 + 36 4 1 + 37 14 1 + 38 13 1 + 39 12 1 + 40 19 1 + 41 6 1 + 42 12 1 + 43 18 1 + 44 2 1 + 45 5 1 + 46 11 1 + 47 19 1 + 48 3 1 + 49 10 1 + 50 9 1 + 51 6 1 + 52 18 1 + 53 11 1 + 54 18 1 + 55 14 1 + 56 9 1 + 57 19 1 + 58 2 1 + 59 15 1 + 60 2 1 + 61 6 1 + 62 8 1 + 63 1 1 + 64 5 2 + 65 20 1 + 66 9 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +GLN 2 -180.0 180.0 +GLU 3 -180.0 180.0 +GLU 4 -180.0 180.0 +LEU 5 -180.0 180.0 +VAL 6 -180.0 180.0 +LYS 7 -180.0 180.0 +ALA 8 -180.0 180.0 +PHE 9 -180.0 180.0 +LYS 10 -180.0 180.0 +ALA 11 -180.0 180.0 +LEU 12 -180.0 180.0 +LEU 13 -180.0 180.0 +LYS 14 -180.0 180.0 +GLU 15 -180.0 180.0 +GLU 16 -180.0 180.0 +LYS 17 -180.0 180.0 +PHE 18 -180.0 180.0 +SER 19 -180.0 180.0 +SER 20 -180.0 180.0 +GLN 21 -180.0 180.0 +GLY 22 -180.0 180.0 +GLU 23 -180.0 180.0 +ILE 24 -180.0 180.0 +VAL 25 -180.0 180.0 +ALA 26 -180.0 180.0 +ALA 27 -180.0 180.0 +LEU 28 -180.0 180.0 +GLN 29 -180.0 180.0 +GLU 30 -180.0 180.0 +GLN 31 -180.0 180.0 +GLY 32 -180.0 180.0 +PHE 33 -180.0 180.0 +ASP 34 -180.0 180.0 +ASN 35 -180.0 180.0 +ILE 36 -180.0 180.0 +ASN 37 -180.0 180.0 +GLN 38 -180.0 180.0 +SER 39 -180.0 180.0 +LYS 40 -180.0 180.0 +VAL 41 -180.0 180.0 +SER 42 -180.0 180.0 +ARG 43 -180.0 180.0 +MET 44 -180.0 180.0 +LEU 45 -180.0 180.0 +THR 46 -180.0 180.0 +LYS 47 -180.0 180.0 +PHE 48 -180.0 180.0 +GLY 49 -180.0 180.0 +ALA 50 -180.0 180.0 +VAL 51 -180.0 180.0 +ARG 52 -180.0 180.0 +THR 53 -180.0 180.0 +ARG 54 -180.0 180.0 +ASN 55 -180.0 180.0 +ALA 56 -180.0 180.0 +LYS 57 -180.0 180.0 +MET 58 -180.0 180.0 +GLU 59 -180.0 180.0 +MET 60 -180.0 180.0 +VAL 61 -180.0 180.0 +TYR 62 -180.0 180.0 +CYS 63 -180.0 180.0 +LEU 64 -180.0 180.0 +PRO 65 -180.0 180.0 +ALA 66 -180.0 180.0 +D 67 -180.0 180.0 +nsup= 65 + nsup= 65 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 66 + IZ_SC= 0 + Contact order: 0.253316749585406 + Shifting contacts: 2 2 + 1 LEU 5 GLN 2 + 2 LYS 7 GLU 4 + 3 ALA 8 LEU 5 + 4 ALA 11 ALA 8 + 5 LEU 12 ALA 8 + 6 LEU 13 PHE 9 + 7 GLU 15 LEU 12 + 8 PHE 18 LEU 12 + 9 GLU 23 PHE 18 + 10 GLU 23 SER 19 + 11 GLU 23 SER 20 + 12 ILE 24 PHE 9 + 13 ILE 24 LEU 12 + 14 ILE 24 LEU 13 + 15 ILE 24 PHE 18 + 16 VAL 25 GLY 22 + 17 ALA 27 LEU 12 + 18 ALA 27 PHE 18 + 19 ALA 27 ILE 24 + 20 LEU 28 LEU 5 + 21 LEU 28 ALA 8 + 22 LEU 28 LEU 12 + 23 LEU 28 ILE 24 + 24 GLN 29 ALA 26 + 25 GLN 31 LEU 12 + 26 GLN 31 LEU 28 + 27 PHE 33 LEU 5 + 28 PHE 33 ALA 8 + 29 PHE 33 LEU 28 + 30 ILE 36 LEU 5 + 31 ILE 36 VAL 25 + 32 ILE 36 LEU 28 + 33 ILE 36 GLN 29 + 34 GLN 38 GLN 21 + 35 LYS 40 ILE 36 + 36 LYS 40 ASN 37 + 37 VAL 41 PHE 9 + 38 VAL 41 GLN 21 + 39 VAL 41 ILE 24 + 40 VAL 41 VAL 25 + 41 VAL 41 ILE 36 + 42 SER 42 GLN 21 + 43 SER 42 SER 39 + 44 MET 44 LEU 5 + 45 MET 44 PHE 9 + 46 LEU 45 PHE 9 + 47 LEU 45 LEU 13 + 48 LEU 45 GLN 21 + 49 LEU 45 VAL 41 + 50 LEU 45 SER 42 + 51 PHE 48 VAL 6 + 52 PHE 48 PHE 9 + 53 PHE 48 LYS 10 + 54 PHE 48 MET 44 + 55 ALA 50 LEU 13 + 56 ALA 50 LEU 45 + 57 ASN 55 GLU 16 + 58 GLU 59 ASN 55 + 59 MET 60 ARG 52 + 60 VAL 61 SER 19 + 61 VAL 61 ASN 55 + 62 TYR 62 LEU 45 + 63 TYR 62 ARG 52 + 64 CYS 63 LEU 13 + 65 CYS 63 GLU 16 + 66 CYS 63 VAL 51 + 67 CYS 63 THR 53 + 68 LEU 64 LYS 10 + 69 LEU 64 LEU 13 + 70 LEU 64 LYS 14 + 71 LEU 64 ALA 50 + 72 PRO 65 VAL 51 +intinname +1aoy_csa_GB000.int + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887 +GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712 +GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383 +LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998 +VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712 +LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662 +ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856 +PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616 +LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968 +ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874 +LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635 +LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680 +LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877 +GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827 +GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617 +LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123 +PHE 18 3.800 108.949 108.066 2.299 142.643 176.338 +SER 19 3.800 115.328 84.879 1.150 120.744 -81.597 +SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963 +GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618 +GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000 +GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230 +ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944 +VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865 +ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856 +ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533 +LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273 +GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818 +GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829 +GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025 +GLY 32 3.800 94.394 56.746 0.000 0.000 0.000 +PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940 +ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055 +ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707 +ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676 +ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686 +GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701 +SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325 +LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140 +VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293 +SER 42 3.800 95.311 43.548 1.150 110.306 -77.022 +ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014 +MET 44 3.800 92.375 48.901 2.142 153.603 -103.522 +LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635 +THR 46 3.800 91.224 54.604 1.393 139.687 -84.515 +LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637 +PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897 +GLY 49 3.800 92.128 34.111 0.000 0.000 0.000 +ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581 +VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385 +ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351 +THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053 +ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171 +ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240 +ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112 +LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864 +MET 58 3.800 95.511 40.432 2.142 121.009 -125.157 +GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508 +MET 60 3.800 112.439 150.822 2.142 160.522 122.577 +VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626 +TYR 62 3.800 136.018 157.820 2.484 163.623 129.853 +CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637 +LEU 64 3.800 138.758 163.693 1.939 167.831 30.516 +PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923 +ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653 +D 67 3.800 124.679 -180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Energy minimization of multiple conformations calculation. + +******************************************************************************** + + +Conformation # 1 + +Virtual-chain energies: + +EVDW= -1.714345E+02 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.940496E+02 WEIGHT= 1.593040E+00 (SC-p) +EES= -4.269439E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -1.218426E+02 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.139677E+02 WEIGHT= 1.138730E+00 (bending) +ESC= 1.086007E+02 WEIGHT= 1.625800E-01 (SC local) +ETORS= 7.419207E+01 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 1.755388E+00 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -3.313378E+02 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -2.686664E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 9.366035E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -6.391963E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= -1.966882E+02 (total) +RMS deviation from the reference structure: 9.675 + % of native contacts: 40.278 + % of nonnative contacts: 64.634 + contact order: 0.163 + +Conformation # 2 + +Virtual-chain energies: + +EVDW= -1.493158E+02 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.983670E+02 WEIGHT= 1.593040E+00 (SC-p) +EES= -4.302510E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -1.260843E+02 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.157731E+02 WEIGHT= 1.138730E+00 (bending) +ESC= 9.296781E+01 WEIGHT= 1.625800E-01 (SC local) +ETORS= 7.031734E+01 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 1.823315E+00 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -3.346633E+02 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -1.904348E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 9.020244E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -5.002635E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= -1.800081E+02 (total) +RMS deviation from the reference structure: 6.562 + % of native contacts: 38.889 + % of nonnative contacts: 62.667 + contact order: 0.180 + +Conformation # 3 + +Virtual-chain energies: + +EVDW= -1.707402E+02 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.931157E+02 WEIGHT= 1.593040E+00 (SC-p) +EES= -4.222180E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -1.275709E+02 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.161719E+02 WEIGHT= 1.138730E+00 (bending) +ESC= 9.745799E+01 WEIGHT= 1.625800E-01 (SC local) +ETORS= 7.131355E+01 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 2.037032E+00 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -3.285407E+02 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -2.040810E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 9.077850E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -4.236616E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= -2.053028E+02 (total) +RMS deviation from the reference structure: 10.007 + % of native contacts: 38.889 + % of nonnative contacts: 65.000 + contact order: 0.176 + +Conformation # 4 + +Virtual-chain energies: + +EVDW= -1.514455E+02 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.868166E+02 WEIGHT= 1.593040E+00 (SC-p) +EES= -4.042560E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -1.192392E+02 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.082114E+02 WEIGHT= 1.138730E+00 (bending) +ESC= 8.943898E+01 WEIGHT= 1.625800E-01 (SC local) +ETORS= 6.695859E+01 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 2.777423E+00 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -3.164417E+02 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -1.536936E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 8.732542E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -3.763768E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= -1.746803E+02 (total) +RMS deviation from the reference structure: 3.802 + % of native contacts: 43.056 + % of nonnative contacts: 58.667 + contact order: 0.144 + +Conformation # 5 + +Virtual-chain energies: + +EVDW= -1.666488E+02 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.875893E+02 WEIGHT= 1.593040E+00 (SC-p) +EES= -4.080298E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -1.297724E+02 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.137790E+02 WEIGHT= 1.138730E+00 (bending) +ESC= 1.033169E+02 WEIGHT= 1.625800E-01 (SC local) +ETORS= 7.246787E+01 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 1.602303E+00 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -3.178305E+02 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -1.929735E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 8.891542E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -2.612613E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= -1.906821E+02 (total) +RMS deviation from the reference structure: 6.427 + % of native contacts: 43.056 + % of nonnative contacts: 60.256 + contact order: 0.162 + +Conformation # 6 + +Virtual-chain energies: + +EVDW= -1.546360E+02 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.857241E+02 WEIGHT= 1.593040E+00 (SC-p) +EES= -4.101837E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -1.183912E+02 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.123219E+02 WEIGHT= 1.138730E+00 (bending) +ESC= 1.085884E+02 WEIGHT= 1.625800E-01 (SC local) +ETORS= 7.236001E+01 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 2.444314E+00 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -3.197826E+02 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -1.579700E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 9.110854E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -1.739272E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= -1.700218E+02 (total) +RMS deviation from the reference structure: 9.167 + % of native contacts: 44.444 + % of nonnative contacts: 52.941 + contact order: 0.110 + +Conformation # 7 + +Virtual-chain energies: + +EVDW= -1.698171E+02 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.928529E+02 WEIGHT= 1.593040E+00 (SC-p) +EES= -4.200983E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -1.305715E+02 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.176127E+02 WEIGHT= 1.138730E+00 (bending) +ESC= 9.744866E+01 WEIGHT= 1.625800E-01 (SC local) +ETORS= 7.119174E+01 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 1.960972E+00 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -3.266852E+02 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -2.020486E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 9.050305E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -4.341460E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= -2.050070E+02 (total) +RMS deviation from the reference structure: 10.057 + % of native contacts: 38.889 + % of nonnative contacts: 64.557 + contact order: 0.168 + +Conformation # 8 + +Virtual-chain energies: + +EVDW= -1.632988E+02 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.891574E+02 WEIGHT= 1.593040E+00 (SC-p) +EES= -4.212036E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -1.209150E+02 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.171588E+02 WEIGHT= 1.138730E+00 (bending) +ESC= 1.120485E+02 WEIGHT= 1.625800E-01 (SC local) +ETORS= 7.143479E+01 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 2.221238E+00 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -3.284617E+02 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -1.839208E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 9.195248E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -3.895892E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= -1.957174E+02 (total) +RMS deviation from the reference structure: 10.345 + % of native contacts: 41.667 + % of nonnative contacts: 59.459 + contact order: 0.150 + +Conformation # 9 + +Virtual-chain energies: + +EVDW= -1.842649E+02 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.946521E+02 WEIGHT= 1.593040E+00 (SC-p) +EES= -4.147549E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -1.357181E+02 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.103618E+02 WEIGHT= 1.138730E+00 (bending) +ESC= 1.246110E+02 WEIGHT= 1.625800E-01 (SC local) +ETORS= 7.078721E+01 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 3.072519E+00 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -3.218692E+02 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -2.137440E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 8.972895E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -2.513519E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= -2.030506E+02 (total) +RMS deviation from the reference structure: 2.958 + % of native contacts: 68.056 + % of nonnative contacts: 45.556 + contact order: 0.201 + +Conformation # 10 + +Virtual-chain energies: + +EVDW= -1.575336E+02 WEIGHT= 1.352790E+00 (SC-SC) +EVDW2= 1.994407E+02 WEIGHT= 1.593040E+00 (SC-p) +EES= -4.272258E+02 WEIGHT= 7.153400E-01 (p-p) +EVDWPP= -1.202874E+02 WEIGHT= 1.137100E-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching) +EBE= -1.168812E+02 WEIGHT= 1.138730E+00 (bending) +ESC= 9.417925E+01 WEIGHT= 1.625800E-01 (SC local) +ETORS= 7.269643E+01 WEIGHT= 1.985990E+00 (torsional) +ETORSD= 8.875898E-01 WEIGHT= 1.570690E+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) +ECORR4= -3.320767E+02 WEIGHT= 4.288700E-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) +EELLO= -2.331664E+01 WEIGHT= 1.603600E-01 (electrostatic-local) +ETURN3= 9.195830E+01 WEIGHT= 1.687220E+00 (turns, 3rd order) +ETURN4= -1.299273E+00 WEIGHT= 6.623000E-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= -1.785618E+02 (total) +RMS deviation from the reference structure: 8.792 + % of native contacts: 45.833 + % of nonnative contacts: 56.000 + contact order: 0.163 +CG processor 0 is finishing work. + Total wall clock time 5.37109375000000 sec diff --git a/examples/unres/new/MULTCONF/int2pdb/1aoy_eval_GB000.int b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval_GB000.int new file mode 100644 index 0000000..197e65b --- /dev/null +++ b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval_GB000.int @@ -0,0 +1,360 @@ + 1 -196.688 0 + 91.7470 93.0307 91.7651 90.8753 89.4859 90.2383 90.7364 89.9519 + 91.1195 90.1004 89.4604 91.6601 92.3411 89.0756 102.1313 103.5873 + 99.9419 98.9062 142.1300 89.7534 90.3507 87.6232 89.2646 89.7406 + 89.9026 89.8210 89.3372 90.5796 90.3260 93.0138 103.4376 101.6655 + 97.9104 92.2707 126.8730 120.3182 93.2251 93.0368 91.8335 91.6973 + 88.3522 91.8664 90.0631 90.9540 93.5585 91.0884 96.7144 94.5563 + 121.6862 119.2974 118.6604 120.6294 116.4024 118.8341 88.9975 96.9899 + 93.5483 112.7045 118.9960 118.7120 118.7621 119.2161 118.6440 94.3626 + 91.6851 + 78.0369 48.2133 48.7562 53.2015 51.3426 51.2705 50.1790 50.1775 + 52.3794 49.7564 48.5750 53.3835 51.8500 -119.7561 131.9731 6.2598 + -168.8405 20.7266 -111.3934 56.7210 55.2606 53.1899 53.0870 49.6846 + 53.4507 51.2304 50.5104 54.1837 51.4569 -98.4352 143.6000 52.8886 + 40.8878 96.1743 -114.5986 -106.0785 50.9155 47.5201 49.3251 51.1425 + 50.2463 50.1252 50.2389 49.5971 50.6608 47.0827 -114.4213 -151.3068 + -164.4524 -150.5248 -165.7437 -158.4165 -148.6021 -104.9149 59.9643 -100.2806 + 140.7848 -137.1879 -168.0041 -151.7895 -165.8541 -158.4543 -130.1090 64.4833 + 139.8076 150.9316 121.4931 171.2759 146.7912 113.9817 126.7787 126.0424 + 129.8122 128.8157 133.4067 147.0280 128.9735 114.0420 158.6508 126.2082 + 140.6977 118.8590 121.9915 122.8685 0.0000 129.8009 135.7554 133.1892 + 129.6320 133.1212 126.6663 116.9233 124.8921 127.6262 0.0000 155.4549 + 103.4821 100.2143 167.3005 109.8848 130.7657 117.3218 144.8670 126.6479 + 113.1884 122.0935 139.2961 120.6335 108.7933 122.2157 121.7336 0.0000 + 155.3479 134.3099 138.8869 130.5784 139.9978 137.5661 129.5845 119.1655 + 98.1135 143.2182 143.8024 166.2298 160.8243 151.4553 165.3735 129.3959 + 129.0639 + 35.0906 133.0523 29.0174 -160.0208 -79.0563 -125.9552 -75.5432 -123.1963 + -121.9642 -76.5419 -112.8331 174.7941 -114.4767 -127.2477 -1.9645 -63.7897 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154.7161 117.9597 121.6486 110.3177 0.0000 162.6252 + 96.3665 100.7750 169.7269 108.8879 125.0837 117.6520 142.2388 136.0815 + 115.4567 118.7576 121.0937 153.8734 110.8267 124.4806 128.2314 0.0000 + 167.1049 139.3552 116.8354 129.7946 150.2038 130.4872 129.6108 119.9910 + 98.3404 137.0487 126.8232 145.8457 148.1512 152.7271 158.8051 121.0034 + 129.6629 + -24.6824 136.3998 -66.4528 143.9652 -75.9804 -120.4557 -74.7826 149.7437 + -120.8263 -76.4692 -151.7809 -163.8943 -130.6370 -127.7267 -73.6021 -33.0102 + -77.8451 -76.8087 -81.5042 26.9054 0.0000 -65.9087 -57.0544 -95.6201 + -75.2767 -79.1668 -119.1494 -120.2433 -114.9264 -57.1659 0.0000 23.7909 + -84.4031 -88.3824 -145.9308 -83.1004 20.1473 -76.4739 -52.5484 -103.4701 + -74.1610 -147.3939 -65.5830 -146.6788 -112.4302 -75.1489 -117.4297 0.0000 + -84.8846 -76.8632 132.8010 -154.0976 88.0251 -131.0681 -76.3229 -57.1459 + -5.8437 0.6813 -62.8676 -115.3096 -124.3524 61.5747 142.3737 -129.7221 + -75.9642 + 9 -203.051 0 + 91.6990 91.9352 90.5457 91.8684 90.1026 89.6130 90.8919 90.3317 + 91.8406 92.2760 91.7940 90.7837 91.1123 89.7466 93.6694 100.3072 + 100.0904 102.3936 148.1958 87.7350 92.4294 90.4134 86.1024 93.2787 + 92.2592 90.2831 92.7969 90.3165 92.6656 95.2220 102.7254 102.4930 + 92.8689 88.1776 120.5872 119.1973 88.9534 90.4423 90.0097 90.6572 + 90.2368 91.3554 88.6024 89.2330 92.8865 93.4286 96.2578 97.5909 + 118.1664 117.9620 117.2283 118.6320 116.8054 118.8902 89.3489 97.4272 + 93.1964 112.9524 119.2878 119.0886 121.3930 118.8254 119.8189 94.3066 + 91.7110 + 70.3457 50.8856 50.5972 51.8814 51.6404 49.6398 49.4866 50.2436 + 48.9752 49.3498 47.6093 53.3659 54.6559 -124.9876 122.2963 125.7453 + 140.0098 -6.7248 -106.8443 54.4590 51.9289 51.7897 53.8743 49.9966 + 47.3287 50.8504 55.2769 54.7988 52.0651 -109.8263 168.5270 -56.5012 + -60.0505 -106.8149 -174.2188 -124.2257 56.8018 50.2490 47.9283 53.3030 + 49.4514 52.8484 52.1957 49.8517 48.5508 48.4099 -110.1305 -157.2806 + -160.3416 -152.7381 -165.5732 -155.8784 -148.1722 -105.6230 59.9465 -99.9930 + 141.0734 -137.1949 -169.9160 -152.2660 -168.4217 -157.9265 -132.1971 66.9766 + 148.6373 151.1115 124.0501 143.7322 143.8523 112.9846 126.8496 151.3431 + 128.4292 129.6757 128.7307 147.4252 130.9679 121.9671 140.2580 122.4157 + 137.1446 135.3505 127.4916 156.3829 0.0000 111.4259 135.0921 137.7584 + 127.9679 130.4451 134.5922 125.2814 121.2030 128.8088 0.0000 135.9698 + 142.9716 111.1433 151.5882 114.9288 124.5343 118.4622 132.1543 164.6443 + 111.4199 122.9090 130.8450 121.0556 111.0143 125.6180 124.6045 0.0000 + 151.1673 135.4689 123.0009 130.1371 140.0782 134.9124 129.6025 119.6396 + 95.5786 141.5959 149.7706 166.8247 154.4108 156.1009 159.9775 128.5801 + 128.5132 + 39.6356 136.0709 30.8289 -6.9604 -100.9869 -125.4847 -73.5686 -107.6804 + -123.1320 -77.3822 -129.1419 -111.1570 -119.5305 -85.6015 -75.4341 -67.2287 + 116.0740 31.3209 -83.7197 170.6762 0.0000 -67.0899 -65.5994 -78.4017 + -74.9604 -78.0710 -173.9679 -128.9300 -116.1250 -122.6642 0.0000 166.6091 + -22.2155 -88.8362 75.3289 -84.0102 39.8074 -77.7564 -43.8798 -79.3571 + -73.7104 -145.5463 -113.7494 -111.4991 -114.6816 -70.3549 -122.7407 0.0000 + -78.1955 -117.8823 133.6080 -136.6833 95.2273 -137.4466 -76.3117 -57.5578 + -9.3828 4.7877 -47.1318 -114.1342 -154.3069 73.8840 -30.3930 -153.2453 + -76.4366 + 10 -178.562 0 + 91.7659 92.5844 89.2870 92.0145 90.8205 90.0956 91.3695 90.1718 + 90.1162 90.0894 89.7028 92.0217 92.4795 94.8104 103.4769 96.6373 + 108.7647 100.4619 150.1969 89.9117 92.9004 91.1798 89.1534 89.9540 + 90.8369 91.7023 92.0034 91.0736 89.8935 91.3055 115.1004 103.3688 + 89.6118 95.4810 125.0266 120.6763 90.9484 92.1948 91.1645 89.5964 + 89.8297 90.4089 89.5025 90.0324 90.4563 93.2087 101.1108 97.7994 + 122.8290 116.0159 118.0849 118.4585 116.5408 118.4356 89.6406 96.6623 + 93.0801 113.0387 119.4873 118.2666 119.3230 118.4524 120.3109 94.2536 + 91.6955 + 76.8213 50.4182 49.2106 51.4508 51.6659 49.0817 50.1840 51.1107 + 50.0312 51.6161 48.7304 49.3720 47.6854 26.4087 -110.4200 159.7815 + -157.2127 25.1871 -107.6805 55.2447 48.9565 49.0579 53.0056 50.0191 + 47.8845 50.7233 48.0310 50.5919 54.2727 -95.7717 -123.2868 116.0172 + 66.8025 -86.9137 -151.9332 -107.2764 55.8990 45.9975 49.1259 53.8948 + 51.4679 49.7362 52.0731 53.9732 47.6356 48.4754 -105.0542 -146.7388 + -154.3952 -150.1278 -165.4527 -155.1018 -147.6310 -104.9065 58.8944 -99.0549 + 142.3880 -136.6001 -168.5615 -150.4683 -169.5918 -153.6893 -135.1502 62.4084 + 137.5352 128.6246 96.5440 162.2468 138.8991 128.3595 127.3649 133.4660 + 132.6434 129.0283 132.2997 116.6901 129.3749 116.8931 134.4304 111.5459 + 153.0519 118.2033 127.3048 152.9286 0.0000 123.9851 126.8844 136.3030 + 129.1031 128.2721 135.8720 117.2529 121.8478 124.9594 0.0000 159.8554 + 103.0998 110.7801 158.8861 126.9800 106.9095 116.3418 130.9943 116.7746 + 114.0596 126.4623 132.2801 140.4833 112.9503 123.7907 127.9308 0.0000 + 139.5186 135.3408 134.5620 133.4468 137.0228 137.3248 129.7031 129.8160 + 95.4711 143.0643 137.1473 167.6981 134.2979 162.9795 164.9529 121.1089 + 129.0117 + 25.5986 -58.4101 -73.7792 -129.1034 -74.9155 -114.8996 -76.1889 -137.5052 + -123.9593 -76.8502 -37.9450 -55.8896 -111.2347 -126.6465 -121.5239 44.9005 + -165.4019 -74.7109 -84.0024 21.6691 0.0000 -82.2321 -97.4893 -109.8153 + -75.3211 -73.7982 -125.4962 -99.2329 -113.5840 -123.2756 0.0000 160.9564 + -78.8385 -91.1022 -58.6248 36.9194 -65.2449 -77.2611 -83.8744 -47.7989 + -74.1438 -153.7239 -88.7119 -115.0465 -118.1938 -75.4612 -124.1060 0.0000 + -84.7502 -123.5215 80.3257 -138.7640 91.4842 -145.1870 -76.4169 -56.3947 + -18.1293 -100.5694 -85.2892 -97.3839 -105.1683 42.6391 -166.9750 -141.0230 + -76.0876 diff --git a/examples/unres/new/MULTCONF/int2pdb/1aoy_eval_GB000.mol2 b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/int2pdb/1aoy_eval_GB000.pdb b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval_GB000.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/int2pdb/1aoy_eval_GB000.stat b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval_GB000.stat new file mode 100644 index 0000000..87bd4c9 --- /dev/null +++ b/examples/unres/new/MULTCONF/int2pdb/1aoy_eval_GB000.stat @@ -0,0 +1,12 @@ +# WSC WSCP WELEC WANG WSCLOC WTOR WTORD WCORR WCORR5 WCORR6 WEL_LOC WTURN3 WTURN4 WTURN6 SCAL14 WSTRAIN WBOND WVDWPP WSCCOR +# EVDW SC-SC EVDW2 SC-p EES p-p EBE bend ESC SCloc ETORS ETORSD ECORR4 ECORR5 ECORR6 EELLO ETURN3 ETURN4 ETURN6 UCONST EVDW2_14 EHPB ESTR EVDWPP ESCCOR ETOT total RMSD nat.contact nnt.contact cont.order + 1 -171.434 194.050 -426.944 -113.968 108.601 74.192 1.755 -331.338 0.000 0.000 -26.867 93.660 -6.392 0.000 0.000 0.000 0.000 0.000 -121.843 0.000 -196.688 9.675 0.403 0.646 0.163 + 2 -149.316 198.367 -430.251 -115.773 92.968 70.317 1.823 -334.663 0.000 0.000 -19.043 90.202 -5.003 0.000 0.000 0.000 0.000 0.000 -126.084 0.000 -180.008 6.562 0.389 0.627 0.180 + 3 -170.740 193.116 -422.218 -116.172 97.458 71.314 2.037 -328.541 0.000 0.000 -20.408 90.778 -4.237 0.000 0.000 0.000 0.000 0.000 -127.571 0.000 -205.303 10.007 0.389 0.650 0.176 + 4 -151.446 186.817 -404.256 -108.211 89.439 66.959 2.777 -316.442 0.000 0.000 -15.369 87.325 -3.764 0.000 0.000 0.000 0.000 0.000 -119.239 0.000 -174.680 3.802 0.431 0.587 0.144 + 5 -166.649 187.589 -408.030 -113.779 103.317 72.468 1.602 -317.830 0.000 0.000 -19.297 88.915 -2.613 0.000 0.000 0.000 0.000 0.000 -129.772 0.000 -190.682 6.427 0.431 0.603 0.162 + 6 -154.636 185.724 -410.184 -112.322 108.588 72.360 2.444 -319.783 0.000 0.000 -15.797 91.109 -1.739 0.000 0.000 0.000 0.000 0.000 -118.391 0.000 -170.022 9.167 0.444 0.529 0.110 + 7 -169.817 192.853 -420.098 -117.613 97.449 71.192 1.961 -326.685 0.000 0.000 -20.205 90.503 -4.341 0.000 0.000 0.000 0.000 0.000 -130.572 0.000 -205.007 10.057 0.389 0.646 0.168 + 8 -163.299 189.157 -421.204 -117.159 112.048 71.435 2.221 -328.462 0.000 0.000 -18.392 91.952 -3.896 0.000 0.000 0.000 0.000 0.000 -120.915 0.000 -195.717 10.345 0.417 0.595 0.150 + 9 -184.265 194.652 -414.755 -110.362 124.611 70.787 3.073 -321.869 0.000 0.000 -21.374 89.729 -2.514 0.000 0.000 0.000 0.000 0.000 -135.718 0.000 -203.051 2.958 0.681 0.456 0.201 + 10 -157.534 199.441 -427.226 -116.881 94.179 72.696 0.888 -332.077 0.000 0.000 -23.317 91.958 -1.299 0.000 0.000 0.000 0.000 0.000 -120.287 0.000 -178.562 8.792 0.458 0.560 0.163 diff --git a/examples/unres/new/MULTCONF/int2pdb/native.pdb b/examples/unres/new/MULTCONF/int2pdb/native.pdb new file mode 100644 index 0000000..a8861e1 --- /dev/null +++ b/examples/unres/new/MULTCONF/int2pdb/native.pdb @@ -0,0 +1,1044 @@ +REMARK +ATOM 98 N GLN 1 -15.679 0.055 -0.055 1.00 1.12 N +ATOM 99 CA GLN 1 -14.237 -0.233 0.024 1.00 0.87 C +ATOM 100 C GLN 1 -13.387 1.041 0.160 1.00 0.74 C +ATOM 101 O GLN 1 -12.242 1.087 -0.296 1.00 0.75 O +ATOM 102 CB GLN 1 -13.792 -1.093 -1.176 1.00 1.05 C +ATOM 103 CG GLN 1 -13.743 -2.577 -0.832 1.00 1.31 C +ATOM 104 CD GLN 1 -12.959 -3.405 -1.838 1.00 1.15 C +ATOM 105 OE1 GLN 1 -12.945 -3.102 -3.031 1.00 1.76 O +ATOM 106 NE2 GLN 1 -12.301 -4.459 -1.368 1.00 1.09 N +ATOM 107 H GLN 1 -16.127 0.019 -0.932 1.00 1.46 H +ATOM 108 HA GLN 1 -14.082 -0.820 0.917 1.00 0.85 H +ATOM 109 1HB GLN 1 -14.487 -0.952 -1.991 1.00 1.15 H +ATOM 110 2HB GLN 1 -12.808 -0.789 -1.499 1.00 1.27 H +ATOM 111 1HG GLN 1 -13.285 -2.683 0.143 1.00 1.98 H +ATOM 112 2HG GLN 1 -14.755 -2.956 -0.790 1.00 1.78 H +ATOM 113 1HE2 GLN 1 -11.791 -5.008 -2.001 1.00 1.34 H +ATOM 114 2HE2 GLN 1 -12.354 -4.650 -0.404 1.00 1.31 H +ATOM 115 N GLU 2 -13.895 2.019 0.915 1.00 0.74 N +ATOM 116 CA GLU 2 -13.142 3.240 1.229 1.00 0.76 C +ATOM 117 C GLU 2 -12.154 2.990 2.387 1.00 0.68 C +ATOM 118 O GLU 2 -11.572 3.929 2.931 1.00 0.98 O +ATOM 119 CB GLU 2 -14.100 4.390 1.593 1.00 0.92 C +ATOM 120 CG GLU 2 -15.107 4.720 0.496 1.00 1.50 C +ATOM 121 CD GLU 2 -15.825 6.035 0.727 1.00 1.93 C +ATOM 122 OE1 GLU 2 -16.687 6.092 1.623 1.00 2.24 O +ATOM 123 OE2 GLU 2 -15.514 7.013 0.022 1.00 2.61 O +ATOM 124 H GLU 2 -14.787 1.899 1.307 1.00 0.80 H +ATOM 125 HA GLU 2 -12.579 3.522 0.348 1.00 0.80 H +ATOM 126 1HB GLU 2 -14.645 4.123 2.487 1.00 1.18 H +ATOM 127 2HB GLU 2 -13.516 5.279 1.791 1.00 1.26 H +ATOM 128 1HG GLU 2 -14.584 4.773 -0.448 1.00 1.94 H +ATOM 129 2HG GLU 2 -15.844 3.930 0.452 1.00 1.85 H +ATOM 130 N GLU 3 -11.986 1.714 2.764 1.00 0.41 N +ATOM 131 CA GLU 3 -11.070 1.319 3.835 1.00 0.38 C +ATOM 132 C GLU 3 -9.781 0.753 3.251 1.00 0.34 C +ATOM 133 O GLU 3 -8.684 1.140 3.656 1.00 0.43 O +ATOM 134 CB GLU 3 -11.736 0.290 4.758 1.00 0.42 C +ATOM 135 CG GLU 3 -12.637 0.925 5.810 1.00 0.62 C +ATOM 136 CD GLU 3 -11.870 1.397 7.026 1.00 1.46 C +ATOM 137 OE1 GLU 3 -11.495 0.549 7.856 1.00 2.19 O +ATOM 138 OE2 GLU 3 -11.605 2.610 7.130 1.00 2.23 O +ATOM 139 H GLU 3 -12.464 1.009 2.268 1.00 0.43 H +ATOM 140 HA GLU 3 -10.830 2.199 4.415 1.00 0.45 H +ATOM 141 1HB GLU 3 -12.331 -0.384 4.160 1.00 0.47 H +ATOM 142 2HB GLU 3 -10.969 -0.280 5.266 1.00 0.51 H +ATOM 143 1HG GLU 3 -13.141 1.774 5.370 1.00 1.19 H +ATOM 144 2HG GLU 3 -13.369 0.198 6.123 1.00 1.07 H +ATOM 145 N LEU 4 -9.913 -0.112 2.241 1.00 0.28 N +ATOM 146 CA LEU 4 -8.746 -0.695 1.565 1.00 0.29 C +ATOM 147 C LEU 4 -7.808 0.397 1.027 1.00 0.26 C +ATOM 148 O LEU 4 -6.613 0.176 0.891 1.00 0.30 O +ATOM 149 CB LEU 4 -9.195 -1.624 0.424 1.00 0.35 C +ATOM 150 CG LEU 4 -8.073 -2.399 -0.286 1.00 0.35 C +ATOM 151 CD1 LEU 4 -7.240 -3.178 0.721 1.00 0.60 C +ATOM 152 CD2 LEU 4 -8.654 -3.332 -1.342 1.00 1.01 C +ATOM 153 H LEU 4 -10.812 -0.363 1.943 1.00 0.29 H +ATOM 154 HA LEU 4 -8.209 -1.280 2.298 1.00 0.31 H +ATOM 155 1HB LEU 4 -9.888 -2.343 0.833 1.00 0.46 H +ATOM 156 2HB LEU 4 -9.714 -1.030 -0.315 1.00 0.46 H +ATOM 157 HG LEU 4 -7.418 -1.704 -0.785 1.00 0.78 H +ATOM 158 1HD1 LEU 4 -7.888 -3.654 1.439 1.00 1.20 H +ATOM 159 2HD1 LEU 4 -6.665 -3.929 0.203 1.00 1.30 H +ATOM 160 3HD1 LEU 4 -6.567 -2.505 1.231 1.00 1.27 H +ATOM 161 1HD2 LEU 4 -9.328 -2.780 -1.978 1.00 1.59 H +ATOM 162 2HD2 LEU 4 -7.854 -3.743 -1.941 1.00 1.54 H +ATOM 163 3HD2 LEU 4 -9.191 -4.134 -0.861 1.00 1.57 H +ATOM 164 N VAL 5 -8.357 1.594 0.780 1.00 0.26 N +ATOM 165 CA VAL 5 -7.565 2.726 0.297 1.00 0.29 C +ATOM 166 C VAL 5 -6.819 3.433 1.435 1.00 0.29 C +ATOM 167 O VAL 5 -5.662 3.785 1.268 1.00 0.37 O +ATOM 168 CB VAL 5 -8.445 3.758 -0.462 1.00 0.36 C +ATOM 169 CG1 VAL 5 -7.607 4.924 -0.984 1.00 0.43 C +ATOM 170 CG2 VAL 5 -9.199 3.085 -1.610 1.00 0.49 C +ATOM 171 H VAL 5 -9.319 1.718 0.944 1.00 0.28 H +ATOM 172 HA VAL 5 -6.825 2.334 -0.399 1.00 0.31 H +ATOM 173 HB VAL 5 -9.174 4.161 0.231 1.00 0.43 H +ATOM 174 1HG1 VAL 5 -6.602 4.585 -1.199 1.00 1.12 H +ATOM 175 2HG1 VAL 5 -8.056 5.316 -1.886 1.00 1.07 H +ATOM 176 3HG1 VAL 5 -7.568 5.705 -0.235 1.00 1.14 H +ATOM 177 1HG2 VAL 5 -8.794 2.099 -1.785 1.00 1.19 H +ATOM 178 2HG2 VAL 5 -10.244 3.002 -1.355 1.00 1.17 H +ATOM 179 3HG2 VAL 5 -9.097 3.677 -2.507 1.00 1.06 H +ATOM 180 N LYS 6 -7.471 3.681 2.582 1.00 0.26 N +ATOM 181 CA LYS 6 -6.781 4.350 3.703 1.00 0.30 C +ATOM 182 C LYS 6 -5.687 3.449 4.251 1.00 0.27 C +ATOM 183 O LYS 6 -4.542 3.871 4.433 1.00 0.32 O +ATOM 184 CB LYS 6 -7.762 4.802 4.801 1.00 0.38 C +ATOM 185 CG LYS 6 -8.598 3.716 5.465 1.00 1.15 C +ATOM 186 CD LYS 6 -7.832 2.999 6.570 1.00 2.01 C +ATOM 187 CE LYS 6 -8.293 3.425 7.963 1.00 2.92 C +ATOM 188 NZ LYS 6 -9.314 2.500 8.524 1.00 3.46 N +ATOM 189 H LYS 6 -8.381 3.339 2.711 1.00 0.26 H +ATOM 190 HA LYS 6 -6.307 5.231 3.307 1.00 0.34 H +ATOM 191 1HB LYS 6 -7.196 5.291 5.571 1.00 1.19 H +ATOM 192 2HB LYS 6 -8.441 5.508 4.363 1.00 1.13 H +ATOM 193 1HG LYS 6 -9.480 4.173 5.891 1.00 1.47 H +ATOM 194 2HG LYS 6 -8.896 3.008 4.723 1.00 1.76 H +ATOM 195 1HD LYS 6 -7.980 1.934 6.462 1.00 2.35 H +ATOM 196 2HD LYS 6 -6.784 3.231 6.466 1.00 2.29 H +ATOM 197 1HE LYS 6 -7.437 3.439 8.622 1.00 3.24 H +ATOM 198 2HE LYS 6 -8.712 4.419 7.903 1.00 3.43 H +ATOM 199 1HZ LYS 6 -8.955 1.515 8.513 1.00 3.95 H +ATOM 200 2HZ LYS 6 -9.540 2.764 9.515 1.00 3.61 H +ATOM 201 3HZ LYS 6 -10.195 2.540 7.960 1.00 3.73 H +ATOM 202 N ALA 7 -6.031 2.176 4.366 1.00 0.25 N +ATOM 203 CA ALA 7 -5.100 1.133 4.800 1.00 0.26 C +ATOM 204 C ALA 7 -3.888 1.037 3.862 1.00 0.22 C +ATOM 205 O ALA 7 -2.751 1.109 4.314 1.00 0.22 O +ATOM 206 CB ALA 7 -5.814 -0.215 4.885 1.00 0.30 C +ATOM 207 H ALA 7 -6.965 1.942 4.181 1.00 0.27 H +ATOM 208 HA ALA 7 -4.754 1.389 5.791 1.00 0.30 H +ATOM 209 1HB ALA 7 -6.295 -0.435 3.942 1.00 1.08 H +ATOM 210 2HB ALA 7 -5.096 -0.991 5.109 1.00 1.02 H +ATOM 211 3HB ALA 7 -6.556 -0.181 5.667 1.00 1.08 H +ATOM 212 N PHE 8 -4.145 0.939 2.546 1.00 0.21 N +ATOM 213 CA PHE 8 -3.074 0.840 1.534 1.00 0.19 C +ATOM 214 C PHE 8 -2.062 1.992 1.660 1.00 0.17 C +ATOM 215 O PHE 8 -0.887 1.764 1.943 1.00 0.21 O +ATOM 216 CB PHE 8 -3.671 0.815 0.111 1.00 0.19 C +ATOM 217 CG PHE 8 -2.716 0.294 -0.929 1.00 0.17 C +ATOM 218 CD1 PHE 8 -2.562 -1.071 -1.121 1.00 1.22 C +ATOM 219 CD2 PHE 8 -1.968 1.165 -1.706 1.00 1.16 C +ATOM 220 CE1 PHE 8 -1.692 -1.553 -2.070 1.00 1.21 C +ATOM 221 CE2 PHE 8 -1.090 0.682 -2.656 1.00 1.17 C +ATOM 222 CZ PHE 8 -0.953 -0.676 -2.833 1.00 0.16 C +ATOM 223 H PHE 8 -5.080 0.894 2.250 1.00 0.24 H +ATOM 224 HA PHE 8 -2.553 -0.094 1.708 1.00 0.19 H +ATOM 225 1HB PHE 8 -4.533 0.176 0.098 1.00 0.21 H +ATOM 226 2HB PHE 8 -3.977 1.814 -0.174 1.00 0.21 H +ATOM 227 HD1 PHE 8 -3.135 -1.763 -0.520 1.00 2.15 H +ATOM 228 HD2 PHE 8 -2.077 2.231 -1.567 1.00 2.09 H +ATOM 229 HE1 PHE 8 -1.578 -2.617 -2.205 1.00 2.13 H +ATOM 230 HE2 PHE 8 -0.516 1.368 -3.265 1.00 2.10 H +ATOM 231 HZ PHE 8 -0.269 -1.054 -3.572 1.00 0.18 H +ATOM 232 N LYS 9 -2.548 3.228 1.499 1.00 0.17 N +ATOM 233 CA LYS 9 -1.718 4.432 1.598 1.00 0.17 C +ATOM 234 C LYS 9 -0.948 4.506 2.925 1.00 0.14 C +ATOM 235 O LYS 9 0.222 4.880 2.945 1.00 0.14 O +ATOM 236 CB LYS 9 -2.606 5.679 1.450 1.00 0.25 C +ATOM 237 CG LYS 9 -3.626 5.586 0.315 1.00 0.64 C +ATOM 238 CD LYS 9 -3.055 6.019 -1.019 1.00 0.58 C +ATOM 239 CE LYS 9 -3.352 7.488 -1.322 1.00 0.82 C +ATOM 240 NZ LYS 9 -3.200 8.364 -0.120 1.00 0.93 N +ATOM 241 H LYS 9 -3.495 3.338 1.254 1.00 0.22 H +ATOM 242 HA LYS 9 -1.006 4.405 0.785 1.00 0.16 H +ATOM 243 1HB LYS 9 -3.155 5.827 2.372 1.00 0.37 H +ATOM 244 2HB LYS 9 -1.975 6.536 1.279 1.00 0.34 H +ATOM 245 1HG LYS 9 -3.944 4.569 0.214 1.00 1.46 H +ATOM 246 2HG LYS 9 -4.481 6.204 0.555 1.00 1.28 H +ATOM 247 1HD LYS 9 -1.989 5.854 -1.013 1.00 1.08 H +ATOM 248 2HD LYS 9 -3.506 5.407 -1.789 1.00 1.13 H +ATOM 249 1HE LYS 9 -2.680 7.832 -2.099 1.00 1.24 H +ATOM 250 2HE LYS 9 -4.369 7.560 -1.676 1.00 1.32 H +ATOM 251 1HZ LYS 9 -2.630 7.891 0.604 1.00 1.40 H +ATOM 252 2HZ LYS 9 -2.730 9.266 -0.382 1.00 1.45 H +ATOM 253 3HZ LYS 9 -4.142 8.586 0.289 1.00 1.45 H +ATOM 254 N ALA 10 -1.616 4.144 4.025 1.00 0.15 N +ATOM 255 CA ALA 10 -1.008 4.156 5.359 1.00 0.16 C +ATOM 256 C ALA 10 0.157 3.164 5.460 1.00 0.15 C +ATOM 257 O ALA 10 1.260 3.539 5.856 1.00 0.18 O +ATOM 258 CB ALA 10 -2.052 3.856 6.430 1.00 0.20 C +ATOM 259 H ALA 10 -2.547 3.854 3.935 1.00 0.17 H +ATOM 260 HA ALA 10 -0.630 5.155 5.539 1.00 0.18 H +ATOM 261 1HB ALA 10 -2.859 4.570 6.359 1.00 1.02 H +ATOM 262 2HB ALA 10 -2.441 2.858 6.289 1.00 1.08 H +ATOM 263 3HB ALA 10 -1.597 3.930 7.408 1.00 0.98 H +ATOM 264 N LEU 11 -0.094 1.903 5.062 1.00 0.15 N +ATOM 265 CA LEU 11 0.932 0.838 5.078 1.00 0.17 C +ATOM 266 C LEU 11 2.219 1.281 4.377 1.00 0.15 C +ATOM 267 O LEU 11 3.320 1.114 4.906 1.00 0.19 O +ATOM 268 CB LEU 11 0.399 -0.430 4.385 1.00 0.21 C +ATOM 269 CG LEU 11 -0.657 -1.225 5.161 1.00 0.25 C +ATOM 270 CD1 LEU 11 -0.774 -2.635 4.602 1.00 0.27 C +ATOM 271 CD2 LEU 11 -0.353 -1.257 6.652 1.00 0.33 C +ATOM 272 H LEU 11 -0.997 1.681 4.745 1.00 0.16 H +ATOM 273 HA LEU 11 1.161 0.614 6.109 1.00 0.21 H +ATOM 274 1HB LEU 11 -0.035 -0.138 3.440 1.00 0.21 H +ATOM 275 2HB LEU 11 1.231 -1.088 4.181 1.00 0.24 H +ATOM 276 HG LEU 11 -1.606 -0.743 5.034 1.00 0.33 H +ATOM 277 1HD1 LEU 11 -1.059 -2.584 3.562 1.00 0.98 H +ATOM 278 2HD1 LEU 11 0.176 -3.142 4.691 1.00 1.10 H +ATOM 279 3HD1 LEU 11 -1.525 -3.181 5.154 1.00 1.06 H +ATOM 280 1HD2 LEU 11 0.693 -1.470 6.810 1.00 1.09 H +ATOM 281 2HD2 LEU 11 -0.597 -0.298 7.087 1.00 0.94 H +ATOM 282 3HD2 LEU 11 -0.950 -2.025 7.121 1.00 1.04 H +ATOM 283 N LEU 12 2.063 1.847 3.181 1.00 0.12 N +ATOM 284 CA LEU 12 3.201 2.333 2.390 1.00 0.12 C +ATOM 285 C LEU 12 3.930 3.477 3.099 1.00 0.13 C +ATOM 286 O LEU 12 5.150 3.451 3.245 1.00 0.15 O +ATOM 287 CB LEU 12 2.730 2.807 1.010 1.00 0.12 C +ATOM 288 CG LEU 12 1.932 1.780 0.201 1.00 0.13 C +ATOM 289 CD1 LEU 12 1.071 2.488 -0.832 1.00 0.22 C +ATOM 290 CD2 LEU 12 2.861 0.765 -0.457 1.00 0.15 C +ATOM 291 H LEU 12 1.149 1.946 2.824 1.00 0.12 H +ATOM 292 HA LEU 12 3.889 1.512 2.259 1.00 0.13 H +ATOM 293 1HB LEU 12 2.113 3.683 1.146 1.00 0.15 H +ATOM 294 2HB LEU 12 3.601 3.089 0.433 1.00 0.14 H +ATOM 295 HG LEU 12 1.274 1.240 0.862 1.00 0.17 H +ATOM 296 1HD1 LEU 12 1.294 3.547 -0.825 1.00 1.03 H +ATOM 297 2HD1 LEU 12 1.270 2.084 -1.813 1.00 0.97 H +ATOM 298 3HD1 LEU 12 0.033 2.344 -0.587 1.00 1.03 H +ATOM 299 1HD2 LEU 12 3.490 0.301 0.295 1.00 1.05 H +ATOM 300 2HD2 LEU 12 2.272 0.002 -0.945 1.00 1.01 H +ATOM 301 3HD2 LEU 12 3.478 1.263 -1.189 1.00 1.01 H +ATOM 302 N LYS 13 3.163 4.467 3.562 1.00 0.17 N +ATOM 303 CA LYS 13 3.722 5.651 4.228 1.00 0.21 C +ATOM 304 C LYS 13 4.457 5.319 5.543 1.00 0.24 C +ATOM 305 O LYS 13 5.305 6.097 5.988 1.00 0.32 O +ATOM 306 CB LYS 13 2.618 6.688 4.455 1.00 0.23 C +ATOM 307 CG LYS 13 2.167 7.353 3.158 1.00 0.25 C +ATOM 308 CD LYS 13 1.120 8.441 3.403 1.00 0.38 C +ATOM 309 CE LYS 13 1.720 9.843 3.316 1.00 0.80 C +ATOM 310 NZ LYS 13 0.721 10.852 2.872 1.00 1.39 N +ATOM 311 H LYS 13 2.195 4.426 3.403 1.00 0.19 H +ATOM 312 HA LYS 13 4.442 6.077 3.547 1.00 0.22 H +ATOM 313 1HB LYS 13 1.763 6.205 4.908 1.00 0.21 H +ATOM 314 2HB LYS 13 2.985 7.456 5.124 1.00 0.29 H +ATOM 315 1HG LYS 13 3.029 7.798 2.686 1.00 0.30 H +ATOM 316 2HG LYS 13 1.749 6.596 2.502 1.00 0.23 H +ATOM 317 1HD LYS 13 0.342 8.346 2.661 1.00 0.62 H +ATOM 318 2HD LYS 13 0.692 8.303 4.387 1.00 0.59 H +ATOM 319 1HE LYS 13 2.096 10.123 4.289 1.00 1.49 H +ATOM 320 2HE LYS 13 2.536 9.830 2.609 1.00 1.48 H +ATOM 321 1HZ LYS 13 -0.243 10.551 3.148 1.00 1.85 H +ATOM 322 2HZ LYS 13 0.921 11.783 3.313 1.00 1.85 H +ATOM 323 3HZ LYS 13 0.754 10.962 1.832 1.00 2.01 H +ATOM 324 N GLU 14 4.186 4.144 6.125 1.00 0.26 N +ATOM 325 CA GLU 14 4.889 3.695 7.339 1.00 0.30 C +ATOM 326 C GLU 14 6.346 3.283 7.028 1.00 0.27 C +ATOM 327 O GLU 14 7.193 3.266 7.930 1.00 0.30 O +ATOM 328 CB GLU 14 4.142 2.518 7.995 1.00 0.39 C +ATOM 329 CG GLU 14 2.861 2.924 8.718 1.00 0.48 C +ATOM 330 CD GLU 14 2.226 1.771 9.467 1.00 1.05 C +ATOM 331 OE1 GLU 14 2.753 1.395 10.532 1.00 1.76 O +ATOM 332 OE2 GLU 14 1.212 1.226 8.985 1.00 1.75 O +ATOM 333 H GLU 14 3.521 3.548 5.712 1.00 0.30 H +ATOM 334 HA GLU 14 4.907 4.523 8.032 1.00 0.33 H +ATOM 335 1HB GLU 14 3.887 1.798 7.231 1.00 0.44 H +ATOM 336 2HB GLU 14 4.799 2.044 8.713 1.00 0.41 H +ATOM 337 1HG GLU 14 3.093 3.708 9.422 1.00 0.86 H +ATOM 338 2HG GLU 14 2.155 3.295 7.994 1.00 0.77 H +ATOM 339 N GLU 15 6.616 2.950 5.753 1.00 0.24 N +ATOM 340 CA GLU 15 7.952 2.536 5.280 1.00 0.26 C +ATOM 341 C GLU 15 8.424 1.256 5.984 1.00 0.28 C +ATOM 342 O GLU 15 9.314 1.288 6.841 1.00 0.42 O +ATOM 343 CB GLU 15 8.980 3.672 5.442 1.00 0.28 C +ATOM 344 CG GLU 15 8.631 4.917 4.632 1.00 0.33 C +ATOM 345 CD GLU 15 9.664 6.021 4.758 1.00 0.44 C +ATOM 346 OE1 GLU 15 10.866 5.738 4.591 1.00 1.17 O +ATOM 347 OE2 GLU 15 9.269 7.170 5.027 1.00 1.19 O +ATOM 348 H GLU 15 5.886 2.990 5.099 1.00 0.24 H +ATOM 349 HA GLU 15 7.854 2.320 4.224 1.00 0.27 H +ATOM 350 1HB GLU 15 9.045 3.950 6.483 1.00 0.32 H +ATOM 351 2HB GLU 15 9.946 3.317 5.113 1.00 0.34 H +ATOM 352 1HG GLU 15 8.552 4.639 3.591 1.00 0.51 H +ATOM 353 2HG GLU 15 7.679 5.294 4.971 1.00 0.50 H +ATOM 354 N LYS 16 7.809 0.135 5.610 1.00 0.24 N +ATOM 355 CA LYS 16 8.107 -1.170 6.208 1.00 0.27 C +ATOM 356 C LYS 16 8.118 -2.281 5.150 1.00 0.33 C +ATOM 357 O LYS 16 8.979 -3.162 5.178 1.00 0.74 O +ATOM 358 CB LYS 16 7.059 -1.473 7.303 1.00 0.37 C +ATOM 359 CG LYS 16 6.913 -2.953 7.666 1.00 0.95 C +ATOM 360 CD LYS 16 6.290 -3.143 9.045 1.00 1.24 C +ATOM 361 CE LYS 16 5.928 -4.603 9.315 1.00 1.69 C +ATOM 362 NZ LYS 16 7.027 -5.535 8.947 1.00 2.44 N +ATOM 363 H LYS 16 7.101 0.194 4.936 1.00 0.29 H +ATOM 364 HA LYS 16 9.091 -1.120 6.659 1.00 0.34 H +ATOM 365 1HB LYS 16 7.332 -0.933 8.197 1.00 0.90 H +ATOM 366 2HB LYS 16 6.093 -1.117 6.967 1.00 1.03 H +ATOM 367 1HG LYS 16 6.280 -3.431 6.930 1.00 1.55 H +ATOM 368 2HG LYS 16 7.888 -3.415 7.658 1.00 1.50 H +ATOM 369 1HD LYS 16 6.994 -2.813 9.796 1.00 1.69 H +ATOM 370 2HD LYS 16 5.392 -2.546 9.110 1.00 1.63 H +ATOM 371 1HE LYS 16 5.715 -4.715 10.369 1.00 2.09 H +ATOM 372 2HE LYS 16 5.048 -4.855 8.744 1.00 1.95 H +ATOM 373 1HZ LYS 16 7.922 -5.238 9.402 1.00 2.96 H +ATOM 374 2HZ LYS 16 6.798 -6.507 9.264 1.00 2.96 H +ATOM 375 3HZ LYS 16 7.165 -5.544 7.908 1.00 2.68 H +ATOM 376 N PHE 17 7.151 -2.233 4.233 1.00 0.25 N +ATOM 377 CA PHE 17 6.988 -3.256 3.193 1.00 0.25 C +ATOM 378 C PHE 17 7.947 -3.038 2.029 1.00 0.23 C +ATOM 379 O PHE 17 8.003 -1.955 1.449 1.00 0.30 O +ATOM 380 CB PHE 17 5.541 -3.251 2.714 1.00 0.36 C +ATOM 381 CG PHE 17 4.585 -3.300 3.877 1.00 0.34 C +ATOM 382 CD1 PHE 17 4.447 -4.467 4.616 1.00 1.25 C +ATOM 383 CD2 PHE 17 3.961 -2.153 4.332 1.00 1.22 C +ATOM 384 CE1 PHE 17 3.630 -4.507 5.729 1.00 1.27 C +ATOM 385 CE2 PHE 17 3.146 -2.188 5.447 1.00 1.21 C +ATOM 386 CZ PHE 17 2.975 -3.367 6.144 1.00 0.35 C +ATOM 387 H PHE 17 6.488 -1.517 4.291 1.00 0.55 H +ATOM 388 HA PHE 17 7.195 -4.218 3.642 1.00 0.29 H +ATOM 389 1HB PHE 17 5.355 -2.348 2.143 1.00 0.40 H +ATOM 390 2HB PHE 17 5.366 -4.116 2.088 1.00 0.50 H +ATOM 391 HD1 PHE 17 4.958 -5.365 4.295 1.00 2.16 H +ATOM 392 HD2 PHE 17 4.085 -1.231 3.784 1.00 2.14 H +ATOM 393 HE1 PHE 17 3.508 -5.433 6.275 1.00 2.19 H +ATOM 394 HE2 PHE 17 2.638 -1.295 5.771 1.00 2.12 H +ATOM 395 HZ PHE 17 2.336 -3.397 7.014 1.00 0.38 H +ATOM 396 N SER 18 8.689 -4.090 1.691 1.00 0.22 N +ATOM 397 CA SER 18 9.713 -4.027 0.642 1.00 0.27 C +ATOM 398 C SER 18 9.263 -4.669 -0.681 1.00 0.26 C +ATOM 399 O SER 18 10.036 -4.716 -1.639 1.00 0.44 O +ATOM 400 CB SER 18 11.012 -4.678 1.162 1.00 0.37 C +ATOM 401 OG SER 18 10.941 -6.103 1.156 1.00 1.04 O +ATOM 402 H SER 18 8.594 -4.914 2.212 1.00 0.24 H +ATOM 403 HA SER 18 9.914 -2.988 0.446 1.00 0.30 H +ATOM 404 1HB SER 18 11.838 -4.363 0.543 1.00 0.89 H +ATOM 405 2HB SER 18 11.190 -4.353 2.178 1.00 0.85 H +ATOM 406 HG SER 18 10.098 -6.391 1.543 1.00 1.47 H +ATOM 407 N SER 19 8.019 -5.143 -0.740 1.00 0.21 N +ATOM 408 CA SER 19 7.481 -5.760 -1.956 1.00 0.22 C +ATOM 409 C SER 19 5.946 -5.768 -1.934 1.00 0.20 C +ATOM 410 O SER 19 5.325 -5.419 -0.927 1.00 0.24 O +ATOM 411 CB SER 19 8.027 -7.195 -2.129 1.00 0.31 C +ATOM 412 OG SER 19 7.960 -7.940 -0.920 1.00 0.43 O +ATOM 413 H SER 19 7.444 -5.075 0.051 1.00 0.31 H +ATOM 414 HA SER 19 7.806 -5.163 -2.799 1.00 0.26 H +ATOM 415 1HB SER 19 7.451 -7.712 -2.882 1.00 0.37 H +ATOM 416 2HB SER 19 9.059 -7.146 -2.446 1.00 0.36 H +ATOM 417 HG SER 19 8.861 -8.129 -0.604 1.00 0.80 H +ATOM 418 N GLN 20 5.344 -6.160 -3.061 1.00 0.22 N +ATOM 419 CA GLN 20 3.881 -6.254 -3.192 1.00 0.23 C +ATOM 420 C GLN 20 3.328 -7.337 -2.259 1.00 0.27 C +ATOM 421 O GLN 20 2.579 -7.042 -1.331 1.00 0.44 O +ATOM 422 CB GLN 20 3.506 -6.568 -4.650 1.00 0.33 C +ATOM 423 CG GLN 20 4.396 -5.885 -5.690 1.00 0.48 C +ATOM 424 CD GLN 20 3.985 -6.199 -7.119 1.00 0.76 C +ATOM 425 OE1 GLN 20 3.427 -7.262 -7.396 1.00 1.53 O +ATOM 426 NE2 GLN 20 4.251 -5.279 -8.037 1.00 0.81 N +ATOM 427 H GLN 20 5.902 -6.439 -3.819 1.00 0.27 H +ATOM 428 HA GLN 20 3.446 -5.299 -2.919 1.00 0.21 H +ATOM 429 1HB GLN 20 3.555 -7.631 -4.806 1.00 0.37 H +ATOM 430 2HB GLN 20 2.498 -6.253 -4.814 1.00 0.35 H +ATOM 431 1HG GLN 20 4.343 -4.815 -5.540 1.00 0.95 H +ATOM 432 2HG GLN 20 5.415 -6.216 -5.551 1.00 1.13 H +ATOM 433 1HE2 GLN 20 4.002 -5.465 -8.967 1.00 1.37 H +ATOM 434 2HE2 GLN 20 4.706 -4.457 -7.752 1.00 0.66 H +ATOM 435 N GLY 21 3.794 -8.570 -2.458 1.00 0.23 N +ATOM 436 CA GLY 21 3.381 -9.715 -1.630 1.00 0.25 C +ATOM 437 C GLY 21 3.458 -9.466 -0.121 1.00 0.23 C +ATOM 438 O GLY 21 2.682 -10.040 0.647 1.00 0.30 O +ATOM 439 H GLY 21 4.396 -8.719 -3.225 1.00 0.31 H +ATOM 440 1HA GLY 21 2.368 -9.979 -1.884 1.00 0.28 H +ATOM 441 2HA GLY 21 4.020 -10.553 -1.868 1.00 0.29 H +ATOM 442 N GLU 22 4.377 -8.584 0.295 1.00 0.22 N +ATOM 443 CA GLU 22 4.541 -8.211 1.698 1.00 0.25 C +ATOM 444 C GLU 22 3.311 -7.444 2.217 1.00 0.20 C +ATOM 445 O GLU 22 2.753 -7.785 3.262 1.00 0.24 O +ATOM 446 CB GLU 22 5.818 -7.362 1.847 1.00 0.34 C +ATOM 447 CG GLU 22 6.608 -7.644 3.122 1.00 0.96 C +ATOM 448 CD GLU 22 7.991 -7.021 3.109 1.00 1.05 C +ATOM 449 OE1 GLU 22 8.736 -7.246 2.139 1.00 1.59 O +ATOM 450 OE2 GLU 22 8.327 -6.294 4.059 1.00 1.62 O +ATOM 451 H GLU 22 4.941 -8.142 -0.370 1.00 0.25 H +ATOM 452 HA GLU 22 4.652 -9.120 2.273 1.00 0.29 H +ATOM 453 1HB GLU 22 6.464 -7.560 1.005 1.00 0.80 H +ATOM 454 2HB GLU 22 5.550 -6.318 1.834 1.00 0.88 H +ATOM 455 1HG GLU 22 6.059 -7.250 3.964 1.00 1.52 H +ATOM 456 2HG GLU 22 6.713 -8.712 3.235 1.00 1.55 H +ATOM 457 N ILE 23 2.874 -6.430 1.457 1.00 0.17 N +ATOM 458 CA ILE 23 1.687 -5.642 1.826 1.00 0.15 C +ATOM 459 C ILE 23 0.389 -6.413 1.508 1.00 0.14 C +ATOM 460 O ILE 23 -0.639 -6.193 2.154 1.00 0.16 O +ATOM 461 CB ILE 23 1.701 -4.202 1.195 1.00 0.16 C +ATOM 462 CG1 ILE 23 0.342 -3.759 0.632 1.00 0.15 C +ATOM 463 CG2 ILE 23 2.764 -4.064 0.110 1.00 0.23 C +ATOM 464 CD1 ILE 23 0.352 -2.322 0.145 1.00 0.16 C +ATOM 465 H ILE 23 3.341 -6.224 0.618 1.00 0.18 H +ATOM 466 HA ILE 23 1.727 -5.508 2.899 1.00 0.17 H +ATOM 467 HB ILE 23 1.964 -3.519 1.986 1.00 0.21 H +ATOM 468 1HG1 ILE 23 0.075 -4.391 -0.202 1.00 0.18 H +ATOM 469 2HG1 ILE 23 -0.410 -3.839 1.403 1.00 0.18 H +ATOM 470 1HG2 ILE 23 2.572 -4.775 -0.675 1.00 1.02 H +ATOM 471 2HG2 ILE 23 2.729 -3.065 -0.297 1.00 1.12 H +ATOM 472 3HG2 ILE 23 3.739 -4.241 0.534 1.00 0.98 H +ATOM 473 1HD1 ILE 23 1.169 -1.787 0.609 1.00 1.03 H +ATOM 474 2HD1 ILE 23 0.474 -2.304 -0.928 1.00 1.00 H +ATOM 475 3HD1 ILE 23 -0.579 -1.846 0.411 1.00 1.03 H +ATOM 476 N VAL 24 0.467 -7.386 0.582 1.00 0.14 N +ATOM 477 CA VAL 24 -0.672 -8.266 0.268 1.00 0.16 C +ATOM 478 C VAL 24 -1.086 -9.045 1.521 1.00 0.17 C +ATOM 479 O VAL 24 -2.253 -9.034 1.918 1.00 0.24 O +ATOM 480 CB VAL 24 -0.334 -9.278 -0.865 1.00 0.18 C +ATOM 481 CG1 VAL 24 -1.467 -10.272 -1.074 1.00 0.29 C +ATOM 482 CG2 VAL 24 -0.026 -8.569 -2.178 1.00 0.23 C +ATOM 483 H VAL 24 1.328 -7.549 0.139 1.00 0.14 H +ATOM 484 HA VAL 24 -1.498 -7.650 -0.056 1.00 0.17 H +ATOM 485 HB VAL 24 0.543 -9.833 -0.572 1.00 0.20 H +ATOM 486 1HG1 VAL 24 -2.402 -9.740 -1.145 1.00 0.96 H +ATOM 487 2HG1 VAL 24 -1.295 -10.821 -1.986 1.00 1.08 H +ATOM 488 3HG1 VAL 24 -1.505 -10.961 -0.242 1.00 1.06 H +ATOM 489 1HG2 VAL 24 0.395 -7.602 -1.977 1.00 1.03 H +ATOM 490 2HG2 VAL 24 0.678 -9.153 -2.752 1.00 1.09 H +ATOM 491 3HG2 VAL 24 -0.935 -8.454 -2.744 1.00 1.01 H +ATOM 492 N ALA 25 -0.097 -9.682 2.158 1.00 0.17 N +ATOM 493 CA ALA 25 -0.311 -10.449 3.388 1.00 0.21 C +ATOM 494 C ALA 25 -0.695 -9.539 4.561 1.00 0.21 C +ATOM 495 O ALA 25 -1.590 -9.870 5.342 1.00 0.26 O +ATOM 496 CB ALA 25 0.939 -11.257 3.725 1.00 0.25 C +ATOM 497 H ALA 25 0.812 -9.625 1.788 1.00 0.19 H +ATOM 498 HA ALA 25 -1.117 -11.145 3.209 1.00 0.23 H +ATOM 499 1HB ALA 25 1.791 -10.594 3.799 1.00 1.02 H +ATOM 500 2HB ALA 25 0.800 -11.765 4.669 1.00 1.03 H +ATOM 501 3HB ALA 25 1.119 -11.986 2.949 1.00 1.04 H +ATOM 502 N ALA 26 -0.035 -8.377 4.658 1.00 0.18 N +ATOM 503 CA ALA 26 -0.285 -7.406 5.737 1.00 0.20 C +ATOM 504 C ALA 26 -1.765 -7.010 5.841 1.00 0.18 C +ATOM 505 O ALA 26 -2.354 -7.070 6.921 1.00 0.24 O +ATOM 506 CB ALA 26 0.578 -6.165 5.538 1.00 0.21 C +ATOM 507 H ALA 26 0.669 -8.177 4.000 1.00 0.19 H +ATOM 508 HA ALA 26 0.014 -7.868 6.669 1.00 0.22 H +ATOM 509 1HB ALA 26 1.607 -6.462 5.397 1.00 1.02 H +ATOM 510 2HB ALA 26 0.238 -5.621 4.669 1.00 0.99 H +ATOM 511 3HB ALA 26 0.504 -5.530 6.412 1.00 1.04 H +ATOM 512 N LEU 27 -2.374 -6.641 4.708 1.00 0.15 N +ATOM 513 CA LEU 27 -3.787 -6.236 4.693 1.00 0.15 C +ATOM 514 C LEU 27 -4.725 -7.405 5.055 1.00 0.17 C +ATOM 515 O LEU 27 -5.806 -7.183 5.597 1.00 0.21 O +ATOM 516 CB LEU 27 -4.182 -5.615 3.340 1.00 0.21 C +ATOM 517 CG LEU 27 -3.373 -4.369 2.943 1.00 0.29 C +ATOM 518 CD1 LEU 27 -3.369 -4.179 1.433 1.00 0.47 C +ATOM 519 CD2 LEU 27 -3.927 -3.129 3.636 1.00 0.37 C +ATOM 520 H LEU 27 -1.857 -6.614 3.871 1.00 0.17 H +ATOM 521 HA LEU 27 -3.902 -5.476 5.449 1.00 0.16 H +ATOM 522 1HB LEU 27 -4.063 -6.364 2.570 1.00 0.26 H +ATOM 523 2HB LEU 27 -5.230 -5.329 3.387 1.00 0.21 H +ATOM 524 HG LEU 27 -2.350 -4.497 3.262 1.00 0.27 H +ATOM 525 1HD1 LEU 27 -2.927 -5.043 0.959 1.00 1.12 H +ATOM 526 2HD1 LEU 27 -4.380 -4.047 1.081 1.00 1.04 H +ATOM 527 3HD1 LEU 27 -2.786 -3.301 1.189 1.00 1.20 H +ATOM 528 1HD2 LEU 27 -4.964 -2.997 3.365 1.00 1.00 H +ATOM 529 2HD2 LEU 27 -3.845 -3.246 4.706 1.00 1.08 H +ATOM 530 3HD2 LEU 27 -3.364 -2.260 3.326 1.00 1.18 H +ATOM 531 N GLN 28 -4.297 -8.650 4.823 1.00 0.20 N +ATOM 532 CA GLN 28 -5.111 -9.810 5.218 1.00 0.26 C +ATOM 533 C GLN 28 -5.197 -9.905 6.748 1.00 0.29 C +ATOM 534 O GLN 28 -6.228 -10.298 7.298 1.00 0.38 O +ATOM 535 CB GLN 28 -4.551 -11.120 4.635 1.00 0.29 C +ATOM 536 CG GLN 28 -4.310 -11.081 3.124 1.00 0.33 C +ATOM 537 CD GLN 28 -4.733 -12.336 2.393 1.00 0.58 C +ATOM 538 OE1 GLN 28 -5.139 -13.333 2.996 1.00 1.12 O +ATOM 539 NE2 GLN 28 -4.658 -12.277 1.079 1.00 0.58 N +ATOM 540 H GLN 28 -3.400 -8.795 4.445 1.00 0.21 H +ATOM 541 HA GLN 28 -6.108 -9.650 4.830 1.00 0.30 H +ATOM 542 1HB GLN 28 -3.612 -11.342 5.117 1.00 0.34 H +ATOM 543 2HB GLN 28 -5.250 -11.915 4.855 1.00 0.32 H +ATOM 544 1HG GLN 28 -4.859 -10.258 2.699 1.00 0.55 H +ATOM 545 2HG GLN 28 -3.256 -10.932 2.952 1.00 0.48 H +ATOM 546 1HE2 GLN 28 -4.930 -13.057 0.570 1.00 0.80 H +ATOM 547 2HE2 GLN 28 -4.335 -11.448 0.672 1.00 0.71 H +ATOM 548 N GLU 29 -4.119 -9.486 7.422 1.00 0.28 N +ATOM 549 CA GLU 29 -4.063 -9.457 8.886 1.00 0.34 C +ATOM 550 C GLU 29 -4.833 -8.250 9.440 1.00 0.34 C +ATOM 551 O GLU 29 -5.417 -8.324 10.521 1.00 0.45 O +ATOM 552 CB GLU 29 -2.602 -9.412 9.357 1.00 0.37 C +ATOM 553 CG GLU 29 -1.707 -10.447 8.674 1.00 0.65 C +ATOM 554 CD GLU 29 -0.994 -11.351 9.654 1.00 1.20 C +ATOM 555 OE1 GLU 29 -1.680 -12.066 10.407 1.00 1.94 O +ATOM 556 OE2 GLU 29 0.248 -11.328 9.684 1.00 1.78 O +ATOM 557 H GLU 29 -3.345 -9.150 6.913 1.00 0.28 H +ATOM 558 HA GLU 29 -4.520 -10.364 9.258 1.00 0.39 H +ATOM 559 1HB GLU 29 -2.197 -8.428 9.153 1.00 0.51 H +ATOM 560 2HB GLU 29 -2.578 -9.583 10.424 1.00 0.56 H +ATOM 561 1HG GLU 29 -2.314 -11.063 8.031 1.00 1.03 H +ATOM 562 2HG GLU 29 -0.970 -9.927 8.080 1.00 1.03 H +ATOM 563 N GLN 30 -4.840 -7.148 8.673 1.00 0.26 N +ATOM 564 CA GLN 30 -5.556 -5.922 9.050 1.00 0.28 C +ATOM 565 C GLN 30 -7.069 -6.149 9.097 1.00 0.30 C +ATOM 566 O GLN 30 -7.731 -5.759 10.058 1.00 0.39 O +ATOM 567 CB GLN 30 -5.232 -4.792 8.061 1.00 0.26 C +ATOM 568 CG GLN 30 -3.801 -4.265 8.175 1.00 0.31 C +ATOM 569 CD GLN 30 -3.723 -2.746 8.134 1.00 0.49 C +ATOM 570 OE1 GLN 30 -4.286 -2.111 7.245 1.00 1.42 O +ATOM 571 NE2 GLN 30 -3.043 -2.159 9.105 1.00 0.65 N +ATOM 572 H GLN 30 -4.361 -7.170 7.818 1.00 0.24 H +ATOM 573 HA GLN 30 -5.219 -5.629 10.034 1.00 0.33 H +ATOM 574 1HB GLN 30 -5.377 -5.155 7.056 1.00 0.23 H +ATOM 575 2HB GLN 30 -5.916 -3.972 8.232 1.00 0.28 H +ATOM 576 1HG GLN 30 -3.380 -4.609 9.108 1.00 0.44 H +ATOM 577 2HG GLN 30 -3.219 -4.659 7.357 1.00 0.46 H +ATOM 578 1HE2 GLN 30 -2.979 -1.179 9.103 1.00 0.60 H +ATOM 579 2HE2 GLN 30 -2.622 -2.730 9.787 1.00 1.35 H +ATOM 580 N GLY 31 -7.612 -6.756 8.041 1.00 0.28 N +ATOM 581 CA GLY 31 -9.043 -7.028 7.983 1.00 0.33 C +ATOM 582 C GLY 31 -9.600 -6.980 6.571 1.00 0.34 C +ATOM 583 O GLY 31 -10.730 -6.533 6.371 1.00 0.46 O +ATOM 584 H GLY 31 -7.031 -7.041 7.302 1.00 0.28 H +ATOM 585 1HA GLY 31 -9.227 -8.009 8.397 1.00 0.38 H +ATOM 586 2HA GLY 31 -9.566 -6.295 8.582 1.00 0.34 H +ATOM 587 N PHE 32 -8.814 -7.440 5.593 1.00 0.30 N +ATOM 588 CA PHE 32 -9.236 -7.443 4.186 1.00 0.34 C +ATOM 589 C PHE 32 -9.024 -8.816 3.560 1.00 0.45 C +ATOM 590 O PHE 32 -7.896 -9.201 3.244 1.00 0.83 O +ATOM 591 CB PHE 32 -8.467 -6.388 3.384 1.00 0.31 C +ATOM 592 CG PHE 32 -8.532 -5.009 3.978 1.00 0.26 C +ATOM 593 CD1 PHE 32 -9.550 -4.129 3.640 1.00 1.19 C +ATOM 594 CD2 PHE 32 -7.572 -4.596 4.883 1.00 1.24 C +ATOM 595 CE1 PHE 32 -9.595 -2.864 4.192 1.00 1.19 C +ATOM 596 CE2 PHE 32 -7.613 -3.339 5.438 1.00 1.26 C +ATOM 597 CZ PHE 32 -8.622 -2.473 5.094 1.00 0.29 C +ATOM 598 H PHE 32 -7.921 -7.779 5.819 1.00 0.32 H +ATOM 599 HA PHE 32 -10.291 -7.205 4.148 1.00 0.37 H +ATOM 600 1HB PHE 32 -7.427 -6.672 3.332 1.00 0.32 H +ATOM 601 2HB PHE 32 -8.873 -6.346 2.382 1.00 0.36 H +ATOM 602 HD1 PHE 32 -10.308 -4.439 2.934 1.00 2.12 H +ATOM 603 HD2 PHE 32 -6.782 -5.270 5.155 1.00 2.16 H +ATOM 604 HE1 PHE 32 -10.393 -2.185 3.921 1.00 2.11 H +ATOM 605 HE2 PHE 32 -6.855 -3.033 6.141 1.00 2.19 H +ATOM 606 HZ PHE 32 -8.644 -1.491 5.528 1.00 0.34 H +ATOM 607 N ASP 33 -10.121 -9.538 3.355 1.00 0.46 N +ATOM 608 CA ASP 33 -10.085 -10.878 2.746 1.00 0.58 C +ATOM 609 C ASP 33 -10.336 -10.809 1.234 1.00 0.69 C +ATOM 610 O ASP 33 -10.614 -11.822 0.590 1.00 1.55 O +ATOM 611 CB ASP 33 -11.119 -11.793 3.423 1.00 0.72 C +ATOM 612 CG ASP 33 -10.681 -12.231 4.808 1.00 1.53 C +ATOM 613 OD1 ASP 33 -9.885 -13.185 4.905 1.00 2.24 O +ATOM 614 OD2 ASP 33 -11.112 -11.605 5.797 1.00 2.21 O +ATOM 615 H ASP 33 -10.987 -9.156 3.615 1.00 0.66 H +ATOM 616 HA ASP 33 -9.097 -11.288 2.905 1.00 0.56 H +ATOM 617 1HB ASP 33 -12.060 -11.267 3.510 1.00 0.95 H +ATOM 618 2HB ASP 33 -11.265 -12.676 2.819 1.00 1.13 H +ATOM 619 N ASN 34 -10.205 -9.605 0.680 1.00 0.95 N +ATOM 620 CA ASN 34 -10.366 -9.355 -0.749 1.00 1.07 C +ATOM 621 C ASN 34 -9.103 -8.682 -1.291 1.00 0.91 C +ATOM 622 O ASN 34 -9.152 -7.568 -1.815 1.00 1.18 O +ATOM 623 CB ASN 34 -11.611 -8.476 -0.994 1.00 1.35 C +ATOM 624 CG ASN 34 -12.012 -8.400 -2.460 1.00 1.76 C +ATOM 625 OD1 ASN 34 -12.010 -7.326 -3.063 1.00 2.30 O +ATOM 626 ND2 ASN 34 -12.348 -9.541 -3.039 1.00 2.30 N +ATOM 627 H ASN 34 -9.955 -8.861 1.256 1.00 1.60 H +ATOM 628 HA ASN 34 -10.496 -10.299 -1.243 1.00 1.15 H +ATOM 629 1HB ASN 34 -12.443 -8.883 -0.441 1.00 1.63 H +ATOM 630 2HB ASN 34 -11.411 -7.474 -0.645 1.00 1.51 H +ATOM 631 1HD2 ASN 34 -12.621 -9.519 -3.982 1.00 2.76 H +ATOM 632 2HD2 ASN 34 -12.336 -10.359 -2.495 1.00 2.57 H +ATOM 633 N ILE 35 -7.964 -9.352 -1.112 1.00 0.58 N +ATOM 634 CA ILE 35 -6.666 -8.815 -1.521 1.00 0.44 C +ATOM 635 C ILE 35 -5.775 -9.927 -2.081 1.00 0.39 C +ATOM 636 O ILE 35 -5.743 -11.041 -1.553 1.00 0.62 O +ATOM 637 CB ILE 35 -5.972 -8.096 -0.318 1.00 0.40 C +ATOM 638 CG1 ILE 35 -6.272 -6.595 -0.361 1.00 0.60 C +ATOM 639 CG2 ILE 35 -4.462 -8.317 -0.281 1.00 0.39 C +ATOM 640 CD1 ILE 35 -5.304 -5.811 -1.220 1.00 1.68 C +ATOM 641 H ILE 35 -7.993 -10.224 -0.665 1.00 0.58 H +ATOM 642 HA ILE 35 -6.836 -8.083 -2.303 1.00 0.51 H +ATOM 643 HB ILE 35 -6.382 -8.507 0.593 1.00 0.46 H +ATOM 644 1HG1 ILE 35 -7.262 -6.440 -0.755 1.00 1.12 H +ATOM 645 2HG1 ILE 35 -6.222 -6.199 0.641 1.00 1.01 H +ATOM 646 1HG2 ILE 35 -4.037 -8.099 -1.252 1.00 1.06 H +ATOM 647 2HG2 ILE 35 -4.023 -7.658 0.455 1.00 1.09 H +ATOM 648 3HG2 ILE 35 -4.251 -9.342 -0.013 1.00 1.07 H +ATOM 649 1HD1 ILE 35 -4.916 -6.447 -2.000 1.00 2.24 H +ATOM 650 2HD1 ILE 35 -5.815 -4.971 -1.663 1.00 2.12 H +ATOM 651 3HD1 ILE 35 -4.489 -5.457 -0.608 1.00 2.33 H +ATOM 652 N ASN 36 -5.052 -9.601 -3.150 1.00 0.33 N +ATOM 653 CA ASN 36 -4.112 -10.531 -3.790 1.00 0.31 C +ATOM 654 C ASN 36 -2.967 -9.748 -4.453 1.00 0.24 C +ATOM 655 O ASN 36 -2.958 -8.512 -4.433 1.00 0.25 O +ATOM 656 CB ASN 36 -4.828 -11.450 -4.811 1.00 0.40 C +ATOM 657 CG ASN 36 -5.653 -10.706 -5.860 1.00 0.48 C +ATOM 658 OD1 ASN 36 -5.216 -9.701 -6.417 1.00 0.66 O +ATOM 659 ND2 ASN 36 -6.848 -11.206 -6.143 1.00 0.91 N +ATOM 660 H ASN 36 -5.119 -8.685 -3.499 1.00 0.49 H +ATOM 661 HA ASN 36 -3.686 -11.151 -3.013 1.00 0.35 H +ATOM 662 1HB ASN 36 -4.089 -12.047 -5.327 1.00 0.48 H +ATOM 663 2HB ASN 36 -5.490 -12.109 -4.271 1.00 0.44 H +ATOM 664 1HD2 ASN 36 -7.394 -10.750 -6.820 1.00 1.01 H +ATOM 665 2HD2 ASN 36 -7.135 -12.022 -5.674 1.00 1.23 H +ATOM 666 N GLN 37 -2.006 -10.470 -5.039 1.00 0.24 N +ATOM 667 CA GLN 37 -0.839 -9.851 -5.697 1.00 0.26 C +ATOM 668 C GLN 37 -1.257 -8.868 -6.803 1.00 0.22 C +ATOM 669 O GLN 37 -0.657 -7.802 -6.950 1.00 0.24 O +ATOM 670 CB GLN 37 0.093 -10.936 -6.271 1.00 0.37 C +ATOM 671 CG GLN 37 1.530 -10.461 -6.479 1.00 0.56 C +ATOM 672 CD GLN 37 2.384 -11.476 -7.222 1.00 0.88 C +ATOM 673 OE1 GLN 37 2.582 -11.370 -8.433 1.00 1.66 O +ATOM 674 NE2 GLN 37 2.877 -12.475 -6.508 1.00 1.43 N +ATOM 675 H GLN 37 -2.067 -11.452 -5.010 1.00 0.28 H +ATOM 676 HA GLN 37 -0.300 -9.299 -4.940 1.00 0.30 H +ATOM 677 1HB GLN 37 0.113 -11.775 -5.589 1.00 0.43 H +ATOM 678 2HB GLN 37 -0.298 -11.270 -7.224 1.00 0.43 H +ATOM 679 1HG GLN 37 1.514 -9.544 -7.051 1.00 0.96 H +ATOM 680 2HG GLN 37 1.978 -10.271 -5.514 1.00 1.08 H +ATOM 681 1HE2 GLN 37 3.428 -13.145 -6.971 1.00 1.82 H +ATOM 682 2HE2 GLN 37 2.680 -12.504 -5.544 1.00 1.87 H +ATOM 683 N SER 38 -2.312 -9.214 -7.547 1.00 0.25 N +ATOM 684 CA SER 38 -2.831 -8.353 -8.619 1.00 0.29 C +ATOM 685 C SER 38 -3.469 -7.071 -8.052 1.00 0.28 C +ATOM 686 O SER 38 -3.252 -5.983 -8.578 1.00 0.34 O +ATOM 687 CB SER 38 -3.836 -9.130 -9.490 1.00 0.36 C +ATOM 688 OG SER 38 -3.533 -8.990 -10.873 1.00 0.83 O +ATOM 689 H SER 38 -2.753 -10.075 -7.371 1.00 0.29 H +ATOM 690 HA SER 38 -1.995 -8.069 -9.234 1.00 0.32 H +ATOM 691 1HB SER 38 -3.789 -10.178 -9.235 1.00 0.79 H +ATOM 692 2HB SER 38 -4.838 -8.767 -9.313 1.00 0.74 H +ATOM 693 HG SER 38 -2.746 -9.518 -11.078 1.00 1.19 H +ATOM 694 N LYS 39 -4.205 -7.205 -6.943 1.00 0.27 N +ATOM 695 CA LYS 39 -4.847 -6.064 -6.268 1.00 0.30 C +ATOM 696 C LYS 39 -3.804 -5.066 -5.740 1.00 0.22 C +ATOM 697 O LYS 39 -3.980 -3.852 -5.836 1.00 0.26 O +ATOM 698 CB LYS 39 -5.723 -6.567 -5.099 1.00 0.39 C +ATOM 699 CG LYS 39 -7.015 -5.783 -4.901 1.00 0.64 C +ATOM 700 CD LYS 39 -8.150 -6.360 -5.739 1.00 1.44 C +ATOM 701 CE LYS 39 -9.344 -5.412 -5.818 1.00 1.92 C +ATOM 702 NZ LYS 39 -10.360 -5.871 -6.802 1.00 2.16 N +ATOM 703 H LYS 39 -4.318 -8.105 -6.561 1.00 0.30 H +ATOM 704 HA LYS 39 -5.478 -5.563 -6.990 1.00 0.38 H +ATOM 705 1HB LYS 39 -5.985 -7.600 -5.278 1.00 0.52 H +ATOM 706 2HB LYS 39 -5.154 -6.510 -4.184 1.00 0.55 H +ATOM 707 1HG LYS 39 -7.295 -5.829 -3.857 1.00 0.73 H +ATOM 708 2HG LYS 39 -6.849 -4.750 -5.182 1.00 1.08 H +ATOM 709 1HD LYS 39 -7.787 -6.555 -6.739 1.00 1.85 H +ATOM 710 2HD LYS 39 -8.477 -7.287 -5.287 1.00 1.65 H +ATOM 711 1HE LYS 39 -9.804 -5.355 -4.842 1.00 2.32 H +ATOM 712 2HE LYS 39 -8.995 -4.429 -6.106 1.00 2.37 H +ATOM 713 1HZ LYS 39 -9.993 -6.680 -7.361 1.00 2.45 H +ATOM 714 2HZ LYS 39 -11.236 -6.174 -6.309 1.00 2.47 H +ATOM 715 3HZ LYS 39 -10.604 -5.093 -7.460 1.00 2.59 H +ATOM 716 N VAL 40 -2.718 -5.607 -5.192 1.00 0.17 N +ATOM 717 CA VAL 40 -1.629 -4.811 -4.621 1.00 0.15 C +ATOM 718 C VAL 40 -0.755 -4.178 -5.714 1.00 0.15 C +ATOM 719 O VAL 40 -0.392 -3.005 -5.610 1.00 0.20 O +ATOM 720 CB VAL 40 -0.795 -5.677 -3.642 1.00 0.18 C +ATOM 721 CG1 VAL 40 0.532 -5.031 -3.273 1.00 0.23 C +ATOM 722 CG2 VAL 40 -1.613 -5.939 -2.381 1.00 0.22 C +ATOM 723 H VAL 40 -2.648 -6.582 -5.166 1.00 0.20 H +ATOM 724 HA VAL 40 -2.067 -4.013 -4.042 1.00 0.16 H +ATOM 725 HB VAL 40 -0.587 -6.626 -4.117 1.00 0.18 H +ATOM 726 1HG1 VAL 40 0.347 -4.065 -2.827 1.00 1.07 H +ATOM 727 2HG1 VAL 40 1.047 -5.658 -2.565 1.00 1.04 H +ATOM 728 3HG1 VAL 40 1.142 -4.921 -4.155 1.00 1.02 H +ATOM 729 1HG2 VAL 40 -2.253 -5.094 -2.184 1.00 1.04 H +ATOM 730 2HG2 VAL 40 -2.219 -6.820 -2.521 1.00 1.07 H +ATOM 731 3HG2 VAL 40 -0.950 -6.087 -1.546 1.00 0.96 H +ATOM 732 N SER 41 -0.470 -4.923 -6.785 1.00 0.17 N +ATOM 733 CA SER 41 0.308 -4.380 -7.908 1.00 0.21 C +ATOM 734 C SER 41 -0.504 -3.317 -8.667 1.00 0.22 C +ATOM 735 O SER 41 0.044 -2.309 -9.128 1.00 0.24 O +ATOM 736 CB SER 41 0.749 -5.500 -8.863 1.00 0.29 C +ATOM 737 OG SER 41 -0.341 -6.325 -9.246 1.00 1.26 O +ATOM 738 H SER 41 -0.812 -5.844 -6.839 1.00 0.19 H +ATOM 739 HA SER 41 1.192 -3.910 -7.497 1.00 0.22 H +ATOM 740 1HB SER 41 1.187 -5.062 -9.749 1.00 0.94 H +ATOM 741 2HB SER 41 1.485 -6.115 -8.369 1.00 1.01 H +ATOM 742 HG SER 41 -0.489 -6.995 -8.565 1.00 1.60 H +ATOM 743 N ARG 42 -1.826 -3.529 -8.747 1.00 0.23 N +ATOM 744 CA ARG 42 -2.731 -2.580 -9.403 1.00 0.26 C +ATOM 745 C ARG 42 -2.848 -1.293 -8.580 1.00 0.20 C +ATOM 746 O ARG 42 -2.772 -0.194 -9.125 1.00 0.22 O +ATOM 747 CB ARG 42 -4.123 -3.206 -9.618 1.00 0.32 C +ATOM 748 CG ARG 42 -4.187 -4.151 -10.816 1.00 0.41 C +ATOM 749 CD ARG 42 -5.448 -5.008 -10.802 1.00 1.03 C +ATOM 750 NE ARG 42 -6.673 -4.202 -10.859 1.00 1.58 N +ATOM 751 CZ ARG 42 -7.899 -4.712 -10.990 1.00 2.32 C +ATOM 752 NH1 ARG 42 -8.076 -6.024 -11.061 1.00 2.75 N +ATOM 753 NH2 ARG 42 -8.952 -3.907 -11.023 1.00 3.20 N +ATOM 754 H ARG 42 -2.202 -4.342 -8.335 1.00 0.22 H +ATOM 755 HA ARG 42 -2.309 -2.332 -10.366 1.00 0.30 H +ATOM 756 1HB ARG 42 -4.403 -3.760 -8.732 1.00 0.31 H +ATOM 757 2HB ARG 42 -4.845 -2.416 -9.778 1.00 0.36 H +ATOM 758 1HG ARG 42 -4.173 -3.566 -11.724 1.00 0.75 H +ATOM 759 2HG ARG 42 -3.325 -4.801 -10.795 1.00 0.84 H +ATOM 760 1HD ARG 42 -5.423 -5.667 -11.659 1.00 1.70 H +ATOM 761 2HD ARG 42 -5.458 -5.598 -9.897 1.00 1.66 H +ATOM 762 HE ARG 42 -6.577 -3.220 -10.799 1.00 2.05 H +ATOM 763 1HH1 ARG 42 -7.281 -6.647 -11.038 1.00 2.64 H +ATOM 764 2HH1 ARG 42 -9.001 -6.404 -11.158 1.00 3.53 H +ATOM 765 1HH2 ARG 42 -8.827 -2.910 -10.970 1.00 3.48 H +ATOM 766 2HH2 ARG 42 -9.878 -4.291 -11.125 1.00 3.82 H +ATOM 767 N MET 43 -2.975 -1.435 -7.255 1.00 0.17 N +ATOM 768 CA MET 43 -3.067 -0.279 -6.357 1.00 0.16 C +ATOM 769 C MET 43 -1.754 0.522 -6.327 1.00 0.13 C +ATOM 770 O MET 43 -1.786 1.750 -6.269 1.00 0.14 O +ATOM 771 CB MET 43 -3.473 -0.719 -4.941 1.00 0.18 C +ATOM 772 CG MET 43 -4.977 -0.911 -4.780 1.00 0.27 C +ATOM 773 SD MET 43 -5.475 -1.111 -3.058 1.00 1.49 S +ATOM 774 CE MET 43 -7.045 -0.245 -3.037 1.00 2.00 C +ATOM 775 H MET 43 -3.016 -2.340 -6.874 1.00 0.20 H +ATOM 776 HA MET 43 -3.844 0.366 -6.744 1.00 0.19 H +ATOM 777 1HB MET 43 -2.982 -1.653 -4.706 1.00 0.18 H +ATOM 778 2HB MET 43 -3.155 0.032 -4.233 1.00 0.19 H +ATOM 779 1HG MET 43 -5.481 -0.047 -5.188 1.00 1.03 H +ATOM 780 2HG MET 43 -5.277 -1.789 -5.327 1.00 0.88 H +ATOM 781 1HE MET 43 -7.046 0.531 -3.788 1.00 2.33 H +ATOM 782 2HE MET 43 -7.845 -0.943 -3.242 1.00 2.41 H +ATOM 783 3HE MET 43 -7.196 0.197 -2.065 1.00 2.54 H +ATOM 784 N LEU 44 -0.606 -0.164 -6.437 1.00 0.13 N +ATOM 785 CA LEU 44 0.702 0.517 -6.486 1.00 0.14 C +ATOM 786 C LEU 44 0.800 1.421 -7.718 1.00 0.17 C +ATOM 787 O LEU 44 1.184 2.586 -7.618 1.00 0.21 O +ATOM 788 CB LEU 44 1.856 -0.502 -6.497 1.00 0.18 C +ATOM 789 CG LEU 44 2.314 -0.973 -5.113 1.00 0.19 C +ATOM 790 CD1 LEU 44 2.944 -2.355 -5.186 1.00 0.33 C +ATOM 791 CD2 LEU 44 3.281 0.019 -4.491 1.00 0.32 C +ATOM 792 H LEU 44 -0.640 -1.143 -6.513 1.00 0.14 H +ATOM 793 HA LEU 44 0.785 1.130 -5.596 1.00 0.15 H +ATOM 794 1HB LEU 44 1.541 -1.367 -7.062 1.00 0.20 H +ATOM 795 2HB LEU 44 2.706 -0.060 -7.001 1.00 0.21 H +ATOM 796 HG LEU 44 1.460 -1.029 -4.470 1.00 0.28 H +ATOM 797 1HD1 LEU 44 3.760 -2.341 -5.894 1.00 0.98 H +ATOM 798 2HD1 LEU 44 3.318 -2.632 -4.212 1.00 1.17 H +ATOM 799 3HD1 LEU 44 2.205 -3.074 -5.504 1.00 1.01 H +ATOM 800 1HD2 LEU 44 4.002 0.336 -5.229 1.00 1.12 H +ATOM 801 2HD2 LEU 44 2.731 0.873 -4.129 1.00 1.07 H +ATOM 802 3HD2 LEU 44 3.794 -0.452 -3.664 1.00 1.03 H +ATOM 803 N THR 45 0.412 0.879 -8.873 1.00 0.19 N +ATOM 804 CA THR 45 0.427 1.623 -10.137 1.00 0.23 C +ATOM 805 C THR 45 -0.677 2.701 -10.160 1.00 0.24 C +ATOM 806 O THR 45 -0.448 3.827 -10.607 1.00 0.32 O +ATOM 807 CB THR 45 0.264 0.647 -11.319 1.00 0.28 C +ATOM 808 OG1 THR 45 1.011 -0.549 -11.095 1.00 0.35 O +ATOM 809 CG2 THR 45 0.716 1.224 -12.650 1.00 0.34 C +ATOM 810 H THR 45 0.106 -0.055 -8.878 1.00 0.20 H +ATOM 811 HA THR 45 1.389 2.113 -10.219 1.00 0.26 H +ATOM 812 HB THR 45 -0.781 0.380 -11.416 1.00 0.30 H +ATOM 813 HG1 THR 45 0.494 -1.153 -10.541 1.00 0.87 H +ATOM 814 1HG2 THR 45 0.568 2.294 -12.650 1.00 1.01 H +ATOM 815 2HG2 THR 45 1.764 1.008 -12.803 1.00 1.10 H +ATOM 816 3HG2 THR 45 0.137 0.782 -13.449 1.00 1.10 H +ATOM 817 N LYS 46 -1.862 2.354 -9.637 1.00 0.20 N +ATOM 818 CA LYS 46 -3.011 3.276 -9.570 1.00 0.22 C +ATOM 819 C LYS 46 -2.707 4.488 -8.680 1.00 0.24 C +ATOM 820 O LYS 46 -2.809 5.633 -9.121 1.00 0.32 O +ATOM 821 CB LYS 46 -4.249 2.525 -9.044 1.00 0.22 C +ATOM 822 CG LYS 46 -5.524 3.371 -8.989 1.00 0.32 C +ATOM 823 CD LYS 46 -5.880 3.795 -7.560 1.00 0.46 C +ATOM 824 CE LYS 46 -7.263 4.430 -7.487 1.00 0.74 C +ATOM 825 NZ LYS 46 -7.383 5.624 -8.364 1.00 1.23 N +ATOM 826 H LYS 46 -1.971 1.441 -9.290 1.00 0.19 H +ATOM 827 HA LYS 46 -3.216 3.623 -10.572 1.00 0.25 H +ATOM 828 1HB LYS 46 -4.434 1.676 -9.699 1.00 0.24 H +ATOM 829 2HB LYS 46 -4.040 2.160 -8.048 1.00 0.21 H +ATOM 830 1HG LYS 46 -5.384 4.258 -9.591 1.00 0.42 H +ATOM 831 2HG LYS 46 -6.342 2.792 -9.397 1.00 0.42 H +ATOM 832 1HD LYS 46 -5.867 2.930 -6.912 1.00 0.76 H +ATOM 833 2HD LYS 46 -5.148 4.512 -7.216 1.00 0.84 H +ATOM 834 1HE LYS 46 -7.996 3.698 -7.793 1.00 1.28 H +ATOM 835 2HE LYS 46 -7.458 4.724 -6.465 1.00 1.28 H +ATOM 836 1HZ LYS 46 -6.568 6.268 -8.214 1.00 1.75 H +ATOM 837 2HZ LYS 46 -7.400 5.336 -9.373 1.00 1.75 H +ATOM 838 3HZ LYS 46 -8.266 6.141 -8.147 1.00 1.69 H +ATOM 839 N PHE 47 -2.329 4.223 -7.426 1.00 0.23 N +ATOM 840 CA PHE 47 -2.009 5.280 -6.459 1.00 0.27 C +ATOM 841 C PHE 47 -0.687 5.989 -6.803 1.00 0.31 C +ATOM 842 O PHE 47 -0.539 7.186 -6.561 1.00 0.49 O +ATOM 843 CB PHE 47 -1.950 4.695 -5.037 1.00 0.25 C +ATOM 844 CG PHE 47 -3.288 4.250 -4.502 1.00 0.27 C +ATOM 845 CD1 PHE 47 -4.386 5.097 -4.527 1.00 1.24 C +ATOM 846 CD2 PHE 47 -3.443 2.984 -3.964 1.00 1.13 C +ATOM 847 CE1 PHE 47 -5.607 4.686 -4.029 1.00 1.27 C +ATOM 848 CE2 PHE 47 -4.660 2.569 -3.464 1.00 1.13 C +ATOM 849 CZ PHE 47 -5.745 3.420 -3.498 1.00 0.37 C +ATOM 850 H PHE 47 -2.266 3.286 -7.140 1.00 0.22 H +ATOM 851 HA PHE 47 -2.805 6.012 -6.501 1.00 0.31 H +ATOM 852 1HB PHE 47 -1.291 3.840 -5.031 1.00 0.23 H +ATOM 853 2HB PHE 47 -1.556 5.442 -4.365 1.00 0.29 H +ATOM 854 HD1 PHE 47 -4.282 6.086 -4.945 1.00 2.13 H +ATOM 855 HD2 PHE 47 -2.601 2.315 -3.940 1.00 2.02 H +ATOM 856 HE1 PHE 47 -6.456 5.356 -4.058 1.00 2.16 H +ATOM 857 HE2 PHE 47 -4.760 1.579 -3.046 1.00 2.01 H +ATOM 858 HZ PHE 47 -6.697 3.096 -3.105 1.00 0.43 H +ATOM 859 N GLY 48 0.260 5.245 -7.378 1.00 0.27 N +ATOM 860 CA GLY 48 1.542 5.816 -7.773 1.00 0.32 C +ATOM 861 C GLY 48 2.555 5.847 -6.643 1.00 0.28 C +ATOM 862 O GLY 48 3.089 6.909 -6.312 1.00 0.32 O +ATOM 863 H GLY 48 0.082 4.295 -7.548 1.00 0.35 H +ATOM 864 1HA GLY 48 1.949 5.226 -8.582 1.00 0.35 H +ATOM 865 2HA GLY 48 1.385 6.826 -8.129 1.00 0.37 H +ATOM 866 N ALA 49 2.809 4.686 -6.037 1.00 0.25 N +ATOM 867 CA ALA 49 3.792 4.575 -4.952 1.00 0.24 C +ATOM 868 C ALA 49 5.221 4.506 -5.513 1.00 0.25 C +ATOM 869 O ALA 49 5.418 4.217 -6.696 1.00 0.43 O +ATOM 870 CB ALA 49 3.500 3.357 -4.078 1.00 0.30 C +ATOM 871 H ALA 49 2.366 3.874 -6.364 1.00 0.28 H +ATOM 872 HA ALA 49 3.704 5.454 -4.330 1.00 0.25 H +ATOM 873 1HB ALA 49 2.440 3.146 -4.090 1.00 1.10 H +ATOM 874 2HB ALA 49 4.041 2.502 -4.453 1.00 1.01 H +ATOM 875 3HB ALA 49 3.812 3.559 -3.065 1.00 1.04 H +ATOM 876 N VAL 50 6.207 4.758 -4.651 1.00 0.22 N +ATOM 877 CA VAL 50 7.622 4.751 -5.047 1.00 0.26 C +ATOM 878 C VAL 50 8.468 3.888 -4.095 1.00 0.26 C +ATOM 879 O VAL 50 8.182 3.800 -2.899 1.00 0.39 O +ATOM 880 CB VAL 50 8.199 6.199 -5.086 1.00 0.34 C +ATOM 881 CG1 VAL 50 7.555 7.013 -6.202 1.00 0.55 C +ATOM 882 CG2 VAL 50 8.012 6.914 -3.749 1.00 0.44 C +ATOM 883 H VAL 50 5.981 4.976 -3.722 1.00 0.29 H +ATOM 884 HA VAL 50 7.698 4.337 -6.045 1.00 0.30 H +ATOM 885 HB VAL 50 9.261 6.140 -5.288 1.00 0.48 H +ATOM 886 1HG1 VAL 50 7.184 6.350 -6.969 1.00 1.27 H +ATOM 887 2HG1 VAL 50 6.735 7.592 -5.799 1.00 1.01 H +ATOM 888 3HG1 VAL 50 8.287 7.681 -6.629 1.00 1.24 H +ATOM 889 1HG2 VAL 50 7.508 6.265 -3.050 1.00 1.06 H +ATOM 890 2HG2 VAL 50 8.976 7.187 -3.351 1.00 1.23 H +ATOM 891 3HG2 VAL 50 7.422 7.806 -3.896 1.00 1.11 H +ATOM 892 N ARG 51 9.497 3.236 -4.643 1.00 0.39 N +ATOM 893 CA ARG 51 10.428 2.424 -3.849 1.00 0.41 C +ATOM 894 C ARG 51 11.636 3.280 -3.454 1.00 0.46 C +ATOM 895 O ARG 51 12.373 3.749 -4.324 1.00 0.58 O +ATOM 896 CB ARG 51 10.892 1.194 -4.646 1.00 0.48 C +ATOM 897 CG ARG 51 9.783 0.201 -4.958 1.00 0.65 C +ATOM 898 CD ARG 51 10.288 -0.995 -5.768 1.00 0.87 C +ATOM 899 NE ARG 51 11.706 -1.307 -5.508 1.00 0.83 N +ATOM 900 CZ ARG 51 12.174 -2.477 -5.042 1.00 1.10 C +ATOM 901 NH1 ARG 51 11.344 -3.468 -4.734 1.00 1.87 N +ATOM 902 NH2 ARG 51 13.477 -2.636 -4.853 1.00 1.34 N +ATOM 903 H ARG 51 9.682 3.368 -5.600 1.00 0.55 H +ATOM 904 HA ARG 51 9.919 2.092 -2.955 1.00 0.39 H +ATOM 905 1HB ARG 51 11.327 1.522 -5.581 1.00 0.57 H +ATOM 906 2HB ARG 51 11.642 0.679 -4.072 1.00 0.56 H +ATOM 907 1HG ARG 51 9.367 -0.157 -4.027 1.00 0.82 H +ATOM 908 2HG ARG 51 9.014 0.707 -5.525 1.00 0.81 H +ATOM 909 1HD ARG 51 9.679 -1.852 -5.527 1.00 1.31 H +ATOM 910 2HD ARG 51 10.175 -0.767 -6.820 1.00 1.27 H +ATOM 911 HE ARG 51 12.363 -0.596 -5.727 1.00 1.33 H +ATOM 912 1HH1 ARG 51 10.353 -3.364 -4.880 1.00 2.14 H +ATOM 913 2HH1 ARG 51 11.706 -4.341 -4.385 1.00 2.41 H +ATOM 914 1HH2 ARG 51 14.118 -1.893 -5.089 1.00 1.64 H +ATOM 915 2HH2 ARG 51 13.837 -3.507 -4.499 1.00 1.67 H +ATOM 916 N THR 52 11.813 3.516 -2.153 1.00 0.44 N +ATOM 917 CA THR 52 12.904 4.377 -1.669 1.00 0.54 C +ATOM 918 C THR 52 13.618 3.784 -0.452 1.00 0.50 C +ATOM 919 O THR 52 13.067 2.950 0.269 1.00 0.44 O +ATOM 920 CB THR 52 12.356 5.772 -1.319 1.00 0.69 C +ATOM 921 OG1 THR 52 11.371 5.695 -0.296 1.00 1.32 O +ATOM 922 CG2 THR 52 11.734 6.495 -2.498 1.00 1.17 C +ATOM 923 H THR 52 11.179 3.126 -1.501 1.00 0.41 H +ATOM 924 HA THR 52 13.626 4.481 -2.467 1.00 0.63 H +ATOM 925 HB THR 52 13.170 6.387 -0.956 1.00 0.96 H +ATOM 926 HG1 THR 52 11.145 4.770 -0.136 1.00 1.92 H +ATOM 927 1HG2 THR 52 12.416 6.466 -3.337 1.00 1.73 H +ATOM 928 2HG2 THR 52 10.807 6.013 -2.771 1.00 1.65 H +ATOM 929 3HG2 THR 52 11.540 7.523 -2.228 1.00 1.71 H +ATOM 930 N ARG 53 14.833 4.276 -0.206 1.00 0.59 N +ATOM 931 CA ARG 53 15.633 3.865 0.946 1.00 0.63 C +ATOM 932 C ARG 53 15.102 4.542 2.218 1.00 0.69 C +ATOM 933 O ARG 53 14.947 5.767 2.260 1.00 0.83 O +ATOM 934 CB ARG 53 17.124 4.190 0.687 1.00 0.78 C +ATOM 935 CG ARG 53 17.782 5.160 1.670 1.00 1.38 C +ATOM 936 CD ARG 53 19.301 5.134 1.549 1.00 1.32 C +ATOM 937 NE ARG 53 19.768 5.497 0.204 1.00 1.45 N +ATOM 938 CZ ARG 53 19.855 6.745 -0.256 1.00 1.72 C +ATOM 939 NH1 ARG 53 19.510 7.772 0.502 1.00 2.35 N +ATOM 940 NH2 ARG 53 20.282 6.957 -1.493 1.00 2.08 N +ATOM 941 H ARG 53 15.197 4.960 -0.811 1.00 0.68 H +ATOM 942 HA ARG 53 15.536 2.797 1.054 1.00 0.57 H +ATOM 943 1HB ARG 53 17.676 3.265 0.711 1.00 1.16 H +ATOM 944 2HB ARG 53 17.217 4.613 -0.303 1.00 1.17 H +ATOM 945 1HG ARG 53 17.424 6.161 1.466 1.00 1.94 H +ATOM 946 2HG ARG 53 17.514 4.881 2.677 1.00 1.90 H +ATOM 947 1HD ARG 53 19.720 5.823 2.269 1.00 1.51 H +ATOM 948 2HD ARG 53 19.646 4.136 1.773 1.00 1.48 H +ATOM 949 HE ARG 53 20.034 4.757 -0.397 1.00 1.95 H +ATOM 950 1HH1 ARG 53 19.177 7.621 1.441 1.00 2.52 H +ATOM 951 2HH1 ARG 53 19.578 8.714 0.143 1.00 2.97 H +ATOM 952 1HH2 ARG 53 20.557 6.182 -2.066 1.00 2.37 H +ATOM 953 2HH2 ARG 53 20.358 7.894 -1.848 1.00 2.46 H +ATOM 954 N ASN 54 14.791 3.735 3.234 1.00 0.68 N +ATOM 955 CA ASN 54 14.264 4.252 4.509 1.00 0.81 C +ATOM 956 C ASN 54 15.401 4.648 5.462 1.00 0.95 C +ATOM 957 O ASN 54 16.551 4.815 5.042 1.00 1.04 O +ATOM 958 CB ASN 54 13.298 3.233 5.162 1.00 0.82 C +ATOM 959 CG ASN 54 13.943 1.909 5.565 1.00 0.78 C +ATOM 960 OD1 ASN 54 15.166 1.787 5.643 1.00 1.00 O +ATOM 961 ND2 ASN 54 13.113 0.917 5.852 1.00 0.83 N +ATOM 962 H ASN 54 14.931 2.769 3.133 1.00 0.63 H +ATOM 963 HA ASN 54 13.700 5.144 4.286 1.00 0.89 H +ATOM 964 1HB ASN 54 12.869 3.677 6.047 1.00 1.06 H +ATOM 965 2HB ASN 54 12.503 3.019 4.462 1.00 0.94 H +ATOM 966 1HD2 ASN 54 13.498 0.054 6.114 1.00 0.93 H +ATOM 967 2HD2 ASN 54 12.150 1.078 5.772 1.00 0.94 H +ATOM 968 N ALA 55 15.078 4.779 6.752 1.00 1.04 N +ATOM 969 CA ALA 55 16.059 5.178 7.773 1.00 1.20 C +ATOM 970 C ALA 55 17.308 4.280 7.787 1.00 1.20 C +ATOM 971 O ALA 55 18.424 4.774 7.976 1.00 1.38 O +ATOM 972 CB ALA 55 15.404 5.199 9.153 1.00 1.32 C +ATOM 973 H ALA 55 14.141 4.650 7.018 1.00 1.05 H +ATOM 974 HA ALA 55 16.366 6.191 7.546 1.00 1.28 H +ATOM 975 1HB ALA 55 14.514 5.810 9.121 1.00 1.75 H +ATOM 976 2HB ALA 55 15.141 4.191 9.447 1.00 1.70 H +ATOM 977 3HB ALA 55 16.099 5.613 9.873 1.00 1.62 H +ATOM 978 N LYS 56 17.123 2.969 7.576 1.00 1.07 N +ATOM 979 CA LYS 56 18.245 2.019 7.568 1.00 1.12 C +ATOM 980 C LYS 56 18.668 1.606 6.150 1.00 1.01 C +ATOM 981 O LYS 56 19.255 0.538 5.965 1.00 1.02 O +ATOM 982 CB LYS 56 17.905 0.765 8.379 1.00 1.21 C +ATOM 983 CG LYS 56 17.732 1.016 9.878 1.00 1.40 C +ATOM 984 CD LYS 56 16.290 1.363 10.252 1.00 2.00 C +ATOM 985 CE LYS 56 15.730 0.415 11.310 1.00 2.34 C +ATOM 986 NZ LYS 56 16.494 0.480 12.585 1.00 2.62 N +ATOM 987 H LYS 56 16.217 2.636 7.417 1.00 0.98 H +ATOM 988 HA LYS 56 19.088 2.506 8.036 1.00 1.27 H +ATOM 989 1HB LYS 56 16.995 0.330 7.995 1.00 1.12 H +ATOM 990 2HB LYS 56 18.714 0.057 8.248 1.00 1.29 H +ATOM 991 1HG LYS 56 18.027 0.124 10.411 1.00 1.74 H +ATOM 992 2HG LYS 56 18.377 1.835 10.169 1.00 1.64 H +ATOM 993 1HD LYS 56 16.264 2.372 10.637 1.00 2.58 H +ATOM 994 2HD LYS 56 15.670 1.302 9.368 1.00 2.48 H +ATOM 995 1HE LYS 56 14.704 0.685 11.505 1.00 2.67 H +ATOM 996 2HE LYS 56 15.769 -0.595 10.929 1.00 2.87 H +ATOM 997 1HZ LYS 56 16.902 1.437 12.718 1.00 2.91 H +ATOM 998 2HZ LYS 56 15.863 0.268 13.392 1.00 3.10 H +ATOM 999 3HZ LYS 56 17.275 -0.224 12.578 1.00 2.80 H +ATOM 1000 N MET 57 18.407 2.462 5.162 1.00 0.97 N +ATOM 1001 CA MET 57 18.831 2.221 3.772 1.00 0.94 C +ATOM 1002 C MET 57 18.097 1.051 3.088 1.00 0.80 C +ATOM 1003 O MET 57 18.519 0.603 2.015 1.00 0.86 O +ATOM 1004 CB MET 57 20.352 1.979 3.703 1.00 1.12 C +ATOM 1005 CG MET 57 21.166 2.794 4.698 1.00 1.30 C +ATOM 1006 SD MET 57 22.870 3.046 4.165 1.00 2.18 S +ATOM 1007 CE MET 57 23.566 1.418 4.437 1.00 3.12 C +ATOM 1008 H MET 57 17.964 3.308 5.380 1.00 1.02 H +ATOM 1009 HA MET 57 18.606 3.117 3.223 1.00 0.94 H +ATOM 1010 1HB MET 57 20.549 0.932 3.889 1.00 1.31 H +ATOM 1011 2HB MET 57 20.697 2.225 2.716 1.00 1.39 H +ATOM 1012 1HG MET 57 20.698 3.761 4.830 1.00 1.44 H +ATOM 1013 2HG MET 57 21.177 2.270 5.637 1.00 1.61 H +ATOM 1014 1HE MET 57 22.970 0.679 3.918 1.00 3.64 H +ATOM 1015 2HE MET 57 24.578 1.390 4.061 1.00 3.46 H +ATOM 1016 3HE MET 57 23.570 1.201 5.496 1.00 3.45 H +ATOM 1017 N GLU 58 17.012 0.561 3.689 1.00 0.73 N +ATOM 1018 CA GLU 58 16.237 -0.535 3.103 1.00 0.64 C +ATOM 1019 C GLU 58 15.290 -0.002 2.026 1.00 0.52 C +ATOM 1020 O GLU 58 14.509 0.918 2.279 1.00 0.49 O +ATOM 1021 CB GLU 58 15.438 -1.282 4.181 1.00 0.70 C +ATOM 1022 CG GLU 58 16.288 -1.784 5.345 1.00 0.88 C +ATOM 1023 CD GLU 58 15.713 -3.018 6.013 1.00 1.35 C +ATOM 1024 OE1 GLU 58 14.492 -3.251 5.897 1.00 2.03 O +ATOM 1025 OE2 GLU 58 16.479 -3.747 6.672 1.00 1.79 O +ATOM 1026 H GLU 58 16.710 0.960 4.530 1.00 0.81 H +ATOM 1027 HA GLU 58 16.932 -1.226 2.648 1.00 0.71 H +ATOM 1028 1HB GLU 58 14.681 -0.623 4.575 1.00 0.71 H +ATOM 1029 2HB GLU 58 14.955 -2.132 3.719 1.00 0.70 H +ATOM 1030 1HG GLU 58 17.273 -2.020 4.974 1.00 0.95 H +ATOM 1031 2HG GLU 58 16.365 -0.998 6.083 1.00 1.08 H +ATOM 1032 N MET 59 15.388 -0.568 0.820 1.00 0.52 N +ATOM 1033 CA MET 59 14.551 -0.156 -0.310 1.00 0.48 C +ATOM 1034 C MET 59 13.115 -0.654 -0.133 1.00 0.43 C +ATOM 1035 O MET 59 12.792 -1.784 -0.509 1.00 0.62 O +ATOM 1036 CB MET 59 15.143 -0.691 -1.627 1.00 0.58 C +ATOM 1037 CG MET 59 16.532 -0.150 -1.951 1.00 0.71 C +ATOM 1038 SD MET 59 16.607 1.658 -1.967 1.00 1.38 S +ATOM 1039 CE MET 59 15.505 2.036 -3.327 1.00 1.18 C +ATOM 1040 H MET 59 16.037 -1.294 0.689 1.00 0.61 H +ATOM 1041 HA MET 59 14.545 0.924 -0.344 1.00 0.47 H +ATOM 1042 1HB MET 59 15.209 -1.770 -1.566 1.00 0.65 H +ATOM 1043 2HB MET 59 14.483 -0.429 -2.439 1.00 0.62 H +ATOM 1044 1HG MET 59 17.226 -0.520 -1.210 1.00 0.96 H +ATOM 1045 2HG MET 59 16.825 -0.517 -2.924 1.00 0.98 H +ATOM 1046 1HE MET 59 15.692 1.360 -4.146 1.00 1.72 H +ATOM 1047 2HE MET 59 14.482 1.928 -3.002 1.00 1.54 H +ATOM 1048 3HE MET 59 15.677 3.050 -3.653 1.00 1.64 H +ATOM 1049 N VAL 60 12.267 0.180 0.478 1.00 0.32 N +ATOM 1050 CA VAL 60 10.872 -0.175 0.734 1.00 0.28 C +ATOM 1051 C VAL 60 9.904 0.756 -0.004 1.00 0.25 C +ATOM 1052 O VAL 60 10.274 1.841 -0.458 1.00 0.30 O +ATOM 1053 CB VAL 60 10.546 -0.165 2.253 1.00 0.29 C +ATOM 1054 CG1 VAL 60 11.285 -1.297 2.965 1.00 0.32 C +ATOM 1055 CG2 VAL 60 10.888 1.184 2.888 1.00 0.31 C +ATOM 1056 H VAL 60 12.591 1.066 0.762 1.00 0.39 H +ATOM 1057 HA VAL 60 10.714 -1.178 0.376 1.00 0.30 H +ATOM 1058 HB VAL 60 9.484 -0.332 2.379 1.00 0.30 H +ATOM 1059 1HG1 VAL 60 11.292 -2.176 2.333 1.00 1.03 H +ATOM 1060 2HG1 VAL 60 12.300 -0.993 3.170 1.00 1.03 H +ATOM 1061 3HG1 VAL 60 10.782 -1.526 3.896 1.00 1.02 H +ATOM 1062 1HG2 VAL 60 11.924 1.424 2.699 1.00 1.10 H +ATOM 1063 2HG2 VAL 60 10.258 1.954 2.464 1.00 1.05 H +ATOM 1064 3HG2 VAL 60 10.720 1.130 3.953 1.00 0.99 H +ATOM 1065 N TYR 61 8.659 0.302 -0.115 1.00 0.23 N +ATOM 1066 CA TYR 61 7.591 1.054 -0.763 1.00 0.22 C +ATOM 1067 C TYR 61 7.097 2.188 0.141 1.00 0.23 C +ATOM 1068 O TYR 61 6.772 1.960 1.308 1.00 0.36 O +ATOM 1069 CB TYR 61 6.409 0.119 -1.085 1.00 0.22 C +ATOM 1070 CG TYR 61 6.483 -0.567 -2.435 1.00 0.20 C +ATOM 1071 CD1 TYR 61 6.704 0.164 -3.597 1.00 1.16 C +ATOM 1072 CD2 TYR 61 6.267 -1.938 -2.553 1.00 1.15 C +ATOM 1073 CE1 TYR 61 6.746 -0.454 -4.830 1.00 1.13 C +ATOM 1074 CE2 TYR 61 6.308 -2.561 -3.786 1.00 1.19 C +ATOM 1075 CZ TYR 61 6.548 -1.813 -4.919 1.00 0.26 C +ATOM 1076 OH TYR 61 6.584 -2.430 -6.146 1.00 0.32 O +ATOM 1077 H TYR 61 8.445 -0.563 0.286 1.00 0.25 H +ATOM 1078 HA TYR 61 7.978 1.473 -1.681 1.00 0.22 H +ATOM 1079 1HB TYR 61 6.354 -0.647 -0.325 1.00 0.25 H +ATOM 1080 2HB TYR 61 5.494 0.691 -1.066 1.00 0.27 H +ATOM 1081 HD1 TYR 61 6.858 1.230 -3.526 1.00 2.05 H +ATOM 1082 HD2 TYR 61 6.080 -2.521 -1.664 1.00 2.02 H +ATOM 1083 HE1 TYR 61 6.940 0.129 -5.718 1.00 2.01 H +ATOM 1084 HE2 TYR 61 6.145 -3.627 -3.861 1.00 2.10 H +ATOM 1085 HH TYR 61 5.993 -1.961 -6.765 1.00 0.85 H +ATOM 1086 N CYS 62 6.991 3.382 -0.426 1.00 0.17 N +ATOM 1087 CA CYS 62 6.468 4.552 0.283 1.00 0.17 C +ATOM 1088 C CYS 62 5.550 5.347 -0.635 1.00 0.20 C +ATOM 1089 O CYS 62 5.407 5.027 -1.817 1.00 0.27 O +ATOM 1090 CB CYS 62 7.608 5.445 0.802 1.00 0.16 C +ATOM 1091 SG CYS 62 8.492 6.367 -0.480 1.00 1.61 S +ATOM 1092 H CYS 62 7.240 3.478 -1.373 1.00 0.23 H +ATOM 1093 HA CYS 62 5.885 4.200 1.123 1.00 0.18 H +ATOM 1094 1HB CYS 62 7.205 6.164 1.496 1.00 1.00 H +ATOM 1095 2HB CYS 62 8.326 4.832 1.315 1.00 1.00 H +ATOM 1096 HG CYS 62 9.408 6.454 -0.205 1.00 2.10 H +ATOM 1097 N LEU 63 4.933 6.387 -0.087 1.00 0.21 N +ATOM 1098 CA LEU 63 4.018 7.228 -0.855 1.00 0.25 C +ATOM 1099 C LEU 63 4.574 8.642 -1.034 1.00 0.30 C +ATOM 1100 O LEU 63 4.930 9.301 -0.053 1.00 0.41 O +ATOM 1101 CB LEU 63 2.647 7.286 -0.163 1.00 0.36 C +ATOM 1102 CG LEU 63 1.452 7.391 -1.115 1.00 0.48 C +ATOM 1103 CD1 LEU 63 1.324 6.122 -1.952 1.00 0.61 C +ATOM 1104 CD2 LEU 63 0.171 7.644 -0.337 1.00 0.94 C +ATOM 1105 H LEU 63 5.087 6.588 0.863 1.00 0.23 H +ATOM 1106 HA LEU 63 3.892 6.780 -1.830 1.00 0.24 H +ATOM 1107 1HB LEU 63 2.525 6.393 0.431 1.00 0.37 H +ATOM 1108 2HB LEU 63 2.630 8.142 0.497 1.00 0.52 H +ATOM 1109 HG LEU 63 1.606 8.225 -1.790 1.00 0.96 H +ATOM 1110 1HD1 LEU 63 2.111 5.430 -1.688 1.00 1.22 H +ATOM 1111 2HD1 LEU 63 0.366 5.661 -1.763 1.00 1.28 H +ATOM 1112 3HD1 LEU 63 1.399 6.372 -2.998 1.00 1.25 H +ATOM 1113 1HD2 LEU 63 0.286 8.524 0.277 1.00 1.45 H +ATOM 1114 2HD2 LEU 63 -0.642 7.794 -1.031 1.00 1.52 H +ATOM 1115 3HD2 LEU 63 -0.040 6.790 0.290 1.00 1.46 H +ATOM 1116 N PRO 64 4.597 9.148 -2.289 1.00 0.37 N +ATOM 1117 CA PRO 64 5.035 10.521 -2.593 1.00 0.51 C +ATOM 1118 C PRO 64 3.976 11.549 -2.158 1.00 0.71 C +ATOM 1119 O PRO 64 3.165 11.281 -1.262 1.00 1.00 O +ATOM 1120 CB PRO 64 5.218 10.476 -4.122 1.00 0.70 C +ATOM 1121 CG PRO 64 4.214 9.483 -4.587 1.00 0.64 C +ATOM 1122 CD PRO 64 4.149 8.433 -3.510 1.00 0.41 C +ATOM 1123 HA PRO 64 5.977 10.760 -2.129 1.00 0.51 H +ATOM 1124 1HB PRO 64 5.046 11.447 -4.559 1.00 0.98 H +ATOM 1125 2HB PRO 64 6.222 10.151 -4.355 1.00 0.90 H +ATOM 1126 1HG PRO 64 3.249 9.960 -4.707 1.00 0.94 H +ATOM 1127 2HG PRO 64 4.534 9.044 -5.522 1.00 0.86 H +ATOM 1128 1HD PRO 64 3.139 8.077 -3.403 1.00 0.51 H +ATOM 1129 2HD PRO 64 4.818 7.614 -3.744 1.00 0.43 H +ATOM 1130 N ALA 65 3.966 12.712 -2.803 1.00 0.96 N +ATOM 1131 CA ALA 65 2.971 13.760 -2.518 1.00 1.23 C +ATOM 1132 C ALA 65 1.539 13.224 -2.680 1.00 1.34 C +ATOM 1133 O ALA 65 1.319 12.225 -3.371 1.00 1.89 O +ATOM 1134 CB ALA 65 3.191 14.963 -3.428 1.00 1.66 C +ATOM 1135 H ALA 65 4.630 12.861 -3.502 1.00 1.16 H +ATOM 1136 HA ALA 65 3.111 14.084 -1.495 1.00 1.31 H +ATOM 1137 1HB ALA 65 3.166 14.646 -4.460 1.00 2.16 H +ATOM 1138 2HB ALA 65 2.414 15.695 -3.259 1.00 2.04 H +ATOM 1139 3HB ALA 65 4.151 15.407 -3.215 1.00 1.90 H +TER diff --git a/examples/unres/new/MULTCONF/int2pdb/unres_eval.csh b/examples/unres/new/MULTCONF/int2pdb/unres_eval.csh new file mode 100755 index 0000000..4aaa0e2 --- /dev/null +++ b/examples/unres/new/MULTCONF/int2pdb/unres_eval.csh @@ -0,0 +1,24 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1aoy_eval +setenv OUT1FILE NO +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/czarek/UNRES/GIT/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe +#----------------------------------------------------------------------------- +setenv DD /users/czarek/UNRES/GIT/unres/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- + +$UNRES_BIN $*