-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1bdd_min.inp Output file : 1bdd_min.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 28 compiled Fri Oct 5 14:23:25 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. ******************************************************************************** Options in energy minimization: ******************************************************************************** MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 Energy-term weights (unscaled): WSCC= 1.000000 (SC-SC) WSCP= 1.233150 (SC-p) WELEC= 0.844760 (p-p electr) WVDWPP= 0.231730 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 0.629540 (bending) WSCLOC= 0.105540 (SC local) WTOR= 1.843160 (torsional) WTORD= 1.265710 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.373570 (multi-body 3-rd order) WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order) WTURN4= 0.646730 (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= 1.000000 (SC-SC) WSCP= 1.233150 (SC-p) WELEC= 0.844760 (p-p electr) WVDWPP= 0.231730 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 0.629540 (bending) WSCLOC= 0.105540 (SC local) WTOR= 1.843160 (torsional) WTORD= 1.265710 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.373570 (multi-body 3-rd order) WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order) WTURN4= 0.646730 (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 -6.90133843152500 HT 0.000000000000000E+000 PDB data will be read from file 1bdd_cut.pdb Nres: 47 Backbone and SC coordinates as read from the PDB 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614 nsup= 46 nstart_sup= 2 ITEL 1 21 0 2 13 1 3 13 1 4 14 1 5 9 1 6 3 1 7 8 1 8 15 1 9 4 1 10 5 1 11 17 1 12 5 2 13 20 1 14 14 1 15 5 1 16 14 1 17 15 1 18 15 1 19 13 1 20 18 1 21 14 1 22 10 1 23 3 1 24 4 1 25 13 1 26 12 1 27 5 1 28 19 1 29 16 1 30 16 2 31 20 1 32 12 1 33 13 1 34 12 1 35 9 1 36 14 1 37 5 1 38 5 1 39 9 1 40 15 1 41 9 1 42 19 1 43 19 1 44 5 1 45 14 1 46 16 1 47 9 0 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 GLN 2 -180.0 180.0 GLN 3 -180.0 180.0 ASN 4 -180.0 180.0 ALA 5 -180.0 180.0 PHE 6 -180.0 180.0 TYR 7 -180.0 180.0 GLU 8 -180.0 180.0 ILE 9 -180.0 180.0 LEU 10 -180.0 180.0 HIS 11 -180.0 180.0 LEU 12 -180.0 180.0 PRO 13 -180.0 180.0 ASN 14 -180.0 180.0 LEU 15 -180.0 180.0 ASN 16 -180.0 180.0 GLU 17 -180.0 180.0 GLU 18 -180.0 180.0 GLN 19 -180.0 180.0 ARG 20 -180.0 180.0 ASN 21 -180.0 180.0 GLY 22 -180.0 180.0 PHE 23 -180.0 180.0 ILE 24 -180.0 180.0 GLN 25 -180.0 180.0 SER 26 -180.0 180.0 LEU 27 -180.0 180.0 LYS 28 -180.0 180.0 ASP 29 -180.0 180.0 ASP 30 -180.0 180.0 PRO 31 -180.0 180.0 SER 32 -180.0 180.0 GLN 33 -180.0 180.0 SER 34 -180.0 180.0 ALA 35 -180.0 180.0 ASN 36 -180.0 180.0 LEU 37 -180.0 180.0 LEU 38 -180.0 180.0 ALA 39 -180.0 180.0 GLU 40 -180.0 180.0 ALA 41 -180.0 180.0 LYS 42 -180.0 180.0 LYS 43 -180.0 180.0 LEU 44 -180.0 180.0 ASN 45 -180.0 180.0 ASP 46 -180.0 180.0 ALA 47 -180.0 180.0 D 48 -180.0 180.0 nsup= 46 nsup= 46 nstart_sup= 2 nstart_seq= 2 NZ_START= 2 NZ_END= 47 IZ_SC= 0 Contact order: 0.319767441860465 Shifting contacts: 2 2 1 ILE 9 ALA 5 2 LEU 10 PHE 6 3 LEU 12 ILE 9 4 LEU 15 LEU 12 5 ARG 20 LEU 10 6 ARG 20 LEU 12 7 ARG 20 GLU 17 8 PHE 23 ILE 9 9 ILE 24 PHE 6 10 ILE 24 ILE 9 11 ILE 24 LEU 10 12 ILE 24 ASN 21 13 GLN 25 ASN 21 14 GLN 25 GLY 22 15 LEU 27 PHE 6 16 LEU 27 ILE 24 17 LYS 28 ILE 24 18 ASP 30 SER 26 19 PRO 31 LEU 27 20 SER 34 GLN 2 21 SER 34 LEU 27 22 ALA 35 GLN 2 23 LEU 37 PHE 23 24 LEU 37 SER 26 25 LEU 37 SER 34 26 LEU 38 ALA 5 27 LEU 38 ILE 9 28 LEU 38 ALA 35 29 ALA 41 ILE 9 30 ALA 41 LEU 12 31 ALA 41 PHE 23 32 LYS 42 ILE 9 33 LYS 42 LEU 12 34 LYS 42 LEU 38 35 LYS 43 GLU 40 36 LEU 44 LEU 12 37 LEU 44 LEU 15 38 LEU 44 GLN 19 39 LEU 44 PHE 23 40 LEU 44 ALA 41 41 ASN 45 LEU 12 42 ASN 45 ASN 14 43 ASN 45 LEU 15 intinname md_MD000.cx 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 83.877 137.285 GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707 ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773 ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451 PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522 TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564 GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024 ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070 LEU 10 3.800 83.256 54.279 1.939 146.604 169.792 HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462 LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766 PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212 ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439 LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953 ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071 GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812 GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641 GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055 ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146 ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070 GLY 22 3.800 79.427 52.688 0.000 0.000 0.000 PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908 ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487 GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534 SER 26 3.800 78.670 77.674 1.150 148.569 -62.492 LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348 LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608 ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396 ASP 30 3.800 90.104 44.188 1.709 159.160 170.142 PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507 SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133 GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193 SER 34 3.800 95.773 11.523 1.150 99.585 -71.961 ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755 ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673 LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635 LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690 ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408 GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404 ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567 LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524 LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175 LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952 ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438 ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815 ALA 47 3.800 85.512 54.380 0.743 132.951 82.596 D 48 3.800 85.512 -180.000 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Energy minimization of multiple conformations calculation. Conformations will be energy-minimized. ******************************************************************************** Conformation # 1 read Conformation # 2 read Conformation # 3 read Conformation # 1 sumsl return code 4 Virtual-chain energies: EVDW= -5.200020E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 5.382812E+01 WEIGHT= 1.233150D+00 (SC-p) EES= -9.051640E+01 WEIGHT= 8.447600D-01 (p-p) EVDWPP= -3.933489E+01 WEIGHT= 2.317300D-01 (p-p VDW) ESTR= 2.719945E+01 WEIGHT= 1.000000D+00 (stretching) EBE= -5.617561E+01 WEIGHT= 6.295400D-01 (bending) ESC= 6.616652E+01 WEIGHT= 1.055400D-01 (SC local) ETORS= 1.278487E+01 WEIGHT= 1.843160D+00 (torsional) ETORSD= -2.982522E+00 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -6.034089E+01 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= 2.980379E+01 WEIGHT= 3.735700D-01 (electrostatic-local) ETURN3= 2.279056E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) ETURN4= 1.256796E+01 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -1.294475E+01 (total) RMS deviation from the reference structure: 20.503 % of native contacts: 4.651 % of nonnative contacts: 81.818 contact order: 0.081 Conformation # 2 read Conformation # 2 sumsl return code 4 Virtual-chain energies: EVDW= -4.709865E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 5.067107E+01 WEIGHT= 1.233150D+00 (SC-p) EES= -8.183840E+01 WEIGHT= 8.447600D-01 (p-p) EVDWPP= -4.739622E+01 WEIGHT= 2.317300D-01 (p-p VDW) ESTR= 2.111781E+01 WEIGHT= 1.000000D+00 (stretching) EBE= -6.036566E+01 WEIGHT= 6.295400D-01 (bending) ESC= 6.450288E+01 WEIGHT= 1.055400D-01 (SC local) ETORS= 1.740473E+01 WEIGHT= 1.843160D+00 (torsional) ETORSD= -3.803420E+00 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -5.093517E+01 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= 2.100369E+01 WEIGHT= 3.735700D-01 (electrostatic-local) ETURN3= 2.460787E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) ETURN4= 5.949763E+00 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -1.110295E+01 (total) RMS deviation from the reference structure: 24.044 % of native contacts: 4.651 % of nonnative contacts: 80.000 contact order: 0.073 Conformation # 3 read Conformation # 3 sumsl return code 4 Virtual-chain energies: EVDW= -5.034909E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 6.039621E+01 WEIGHT= 1.233150D+00 (SC-p) EES= -1.043641E+02 WEIGHT= 8.447600D-01 (p-p) EVDWPP= -4.012926E+01 WEIGHT= 2.317300D-01 (p-p VDW) ESTR= 2.783351E+01 WEIGHT= 1.000000D+00 (stretching) EBE= -6.247051E+01 WEIGHT= 6.295400D-01 (bending) ESC= 7.838515E+01 WEIGHT= 1.055400D-01 (SC local) ETORS= 1.601340E+01 WEIGHT= 1.843160D+00 (torsional) ETORSD= -1.730831E+00 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -6.528590E+01 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= 1.825626E+01 WEIGHT= 3.735700D-01 (electrostatic-local) ETURN3= 2.653023E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) ETURN4= 8.924281E-01 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -1.714771E+01 (total) RMS deviation from the reference structure: 21.448 % of native contacts: 4.651 % of nonnative contacts: 84.615 contact order: 0.075 Conformation # 4 read Conformation # 4 sumsl return code 4 Virtual-chain energies: EVDW= -6.051707E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 9.170494E+01 WEIGHT= 1.233150D+00 (SC-p) EES= -1.774109E+02 WEIGHT= 8.447600D-01 (p-p) EVDWPP= -5.258324E+01 WEIGHT= 2.317300D-01 (p-p VDW) ESTR= 2.394986E+01 WEIGHT= 1.000000D+00 (stretching) EBE= -6.996552E+01 WEIGHT= 6.295400D-01 (bending) ESC= 6.225026E+01 WEIGHT= 1.055400D-01 (SC local) ETORS= 2.963424E+01 WEIGHT= 1.843160D+00 (torsional) ETORSD= 7.059767E-01 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -1.229442E+02 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= 4.113012E+00 WEIGHT= 3.735700D-01 (electrostatic-local) ETURN3= 3.705125E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) ETURN4= -1.518936E+00 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -3.857249E+01 (total) RMS deviation from the reference structure: 23.989 % of native contacts: 13.953 % of nonnative contacts: 66.667 contact order: 0.082 Conformation # 5 read Conformation # 6 sumsl return code 4 Virtual-chain energies: EVDW= -6.706387E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.115173E+02 WEIGHT= 1.233150D+00 (SC-p) EES= -2.232404E+02 WEIGHT= 8.447600D-01 (p-p) EVDWPP= -4.866624E+01 WEIGHT= 2.317300D-01 (p-p VDW) ESTR= 2.436284E+01 WEIGHT= 1.000000D+00 (stretching) EBE= -6.845930E+01 WEIGHT= 6.295400D-01 (bending) ESC= 5.567890E+01 WEIGHT= 1.055400D-01 (SC local) ETORS= 3.517857E+01 WEIGHT= 1.843160D+00 (torsional) ETORSD= 2.530889E+00 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -1.533736E+02 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= 3.847153E-01 WEIGHT= 3.735700D-01 (electrostatic-local) ETURN3= 4.513962E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) ETURN4= -6.027827E+00 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -4.410338E+01 (total) RMS deviation from the reference structure: 12.775 % of native contacts: 11.628 % of nonnative contacts: 82.759 contact order: 0.101 Conformation # 7 read Conformation # 5 sumsl return code 4 Virtual-chain energies: EVDW= -7.323949E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.064672E+02 WEIGHT= 1.233150D+00 (SC-p) EES= -1.951396E+02 WEIGHT= 8.447600D-01 (p-p) EVDWPP= -6.504940E+01 WEIGHT= 2.317300D-01 (p-p VDW) ESTR= 2.730722E+01 WEIGHT= 1.000000D+00 (stretching) EBE= -6.622381E+01 WEIGHT= 6.295400D-01 (bending) ESC= 6.377009E+01 WEIGHT= 1.055400D-01 (SC local) ETORS= 3.149517E+01 WEIGHT= 1.843160D+00 (torsional) ETORSD= -1.958740E-02 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -1.354743E+02 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.969743E+00 WEIGHT= 3.735700D-01 (electrostatic-local) ETURN3= 3.991640E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) ETURN4= -3.701896E-01 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -4.286100E+01 (total) RMS deviation from the reference structure: 16.609 % of native contacts: 6.977 % of nonnative contacts: 91.892 contact order: 0.180 Conformation # 6 read Conformation # 8 sumsl return code 4 Virtual-chain energies: EVDW= -6.179422E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.072542E+02 WEIGHT= 1.233150D+00 (SC-p) EES= -2.172140E+02 WEIGHT= 8.447600D-01 (p-p) EVDWPP= -3.952552E+01 WEIGHT= 2.317300D-01 (p-p VDW) ESTR= 2.873835E+01 WEIGHT= 1.000000D+00 (stretching) EBE= -6.842443E+01 WEIGHT= 6.295400D-01 (bending) ESC= 6.066715E+01 WEIGHT= 1.055400D-01 (SC local) ETORS= 3.177008E+01 WEIGHT= 1.843160D+00 (torsional) ETORSD= 9.034592E-01 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -1.519665E+02 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= 2.140252E+00 WEIGHT= 3.735700D-01 (electrostatic-local) ETURN3= 4.214706E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) ETURN4= -4.050481E+00 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -4.229439E+01 (total) RMS deviation from the reference structure: 17.793 % of native contacts: 9.302 % of nonnative contacts: 84.615 contact order: 0.078 Conformation # 9 read Conformation # 9 sumsl return code 4 Virtual-chain energies: EVDW= -6.949774E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.546383E+02 WEIGHT= 1.233150D+00 (SC-p) EES= -2.962907E+02 WEIGHT= 8.447600D-01 (p-p) EVDWPP= -5.276828E+01 WEIGHT= 2.317300D-01 (p-p VDW) ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching) EBE= -6.366493E+01 WEIGHT= 6.295400D-01 (bending) ESC= 8.398022E+01 WEIGHT= 1.055400D-01 (SC local) ETORS= 3.837517E+01 WEIGHT= 1.843160D+00 (torsional) ETORSD= -4.156992E+00 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -2.152127E+02 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.648898E+01 WEIGHT= 3.735700D-01 (electrostatic-local) ETURN3= 5.197163E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) ETURN4= -6.919512E+00 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -6.296703E+01 (total) RMS deviation from the reference structure: 16.159 % of native contacts: 6.977 % of nonnative contacts: 91.892 contact order: 0.093 Conformation # 7 sumsl return code 4 Virtual-chain energies: EVDW= -7.408088E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.401190E+02 WEIGHT= 1.233150D+00 (SC-p) EES= -2.817248E+02 WEIGHT= 8.447600D-01 (p-p) EVDWPP= -2.331942E+01 WEIGHT= 2.317300D-01 (p-p VDW) ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching) EBE= -7.043307E+01 WEIGHT= 6.295400D-01 (bending) ESC= 8.409414E+01 WEIGHT= 1.055400D-01 (SC local) ETORS= 3.923238E+01 WEIGHT= 1.843160D+00 (torsional) ETORSD= 2.003876E+00 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -2.089939E+02 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -3.284257E+01 WEIGHT= 3.735700D-01 (electrostatic-local) ETURN3= 4.762617E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) ETURN4= -4.331165E+00 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -6.679917E+01 (total) RMS deviation from the reference structure: 17.050 % of native contacts: 6.977 % of nonnative contacts: 89.286 contact order: 0.133 Conformation # 10 sumsl return code 4 Virtual-chain energies: EVDW= -7.463711E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.443611E+02 WEIGHT= 1.233150D+00 (SC-p) EES= -2.950478E+02 WEIGHT= 8.447600D-01 (p-p) EVDWPP= -4.307326E+01 WEIGHT= 2.317300D-01 (p-p VDW) ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching) EBE= -7.330197E+01 WEIGHT= 6.295400D-01 (bending) ESC= 8.895181E+01 WEIGHT= 1.055400D-01 (SC local) ETORS= 4.337141E+01 WEIGHT= 1.843160D+00 (torsional) ETORSD= -1.358943E+00 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -2.130080E+02 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.100642E+01 WEIGHT= 3.735700D-01 (electrostatic-local) ETURN3= 5.511070E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) ETURN4= -1.010069E+01 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -6.545580E+01 (total) RMS deviation from the reference structure: 15.712 % of native contacts: 11.628 % of nonnative contacts: 87.500 contact order: 0.104 CG processor 0 is finishing work. Total wall clock time 3.62500000000000 sec