-------------------------------------------------------------------------------- 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 23 compiled Thu Oct 4 14:48:56 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 = -g -ip -w -CB 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 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= 1.352790D+00 (SC-SC) EVDW2= 1.940496E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -4.269439E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -1.218426E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) EBE= -1.139677E+02 WEIGHT= 1.138730D+00 (bending) ESC= 1.086007E+02 WEIGHT= 1.625800D-01 (SC local) ETORS= 7.419207E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 1.755388E+00 WEIGHT= 1.570690D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.313378E+02 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.686664E+01 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 9.366035E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -6.391963E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -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= 1.352790D+00 (SC-SC) EVDW2= 1.983670E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -4.302510E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -1.260843E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) EBE= -1.157731E+02 WEIGHT= 1.138730D+00 (bending) ESC= 9.296781E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 7.031734E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 1.823315E+00 WEIGHT= 1.570690D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.346633E+02 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -1.904348E+01 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 9.020244E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -5.002635E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -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= 1.352790D+00 (SC-SC) EVDW2= 1.931157E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -4.222180E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -1.275709E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) EBE= -1.161719E+02 WEIGHT= 1.138730D+00 (bending) ESC= 9.745799E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 7.131355E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 2.037032E+00 WEIGHT= 1.570690D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.285407E+02 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.040810E+01 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 9.077850E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -4.236616E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -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= 1.352790D+00 (SC-SC) EVDW2= 1.868166E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -4.042560E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -1.192392E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) EBE= -1.082114E+02 WEIGHT= 1.138730D+00 (bending) ESC= 8.943898E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 6.695859E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 2.777423E+00 WEIGHT= 1.570690D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.164417E+02 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -1.536936E+01 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 8.732542E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -3.763768E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -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= 1.352790D+00 (SC-SC) EVDW2= 1.875893E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -4.080298E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -1.297724E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) EBE= -1.137790E+02 WEIGHT= 1.138730D+00 (bending) ESC= 1.033169E+02 WEIGHT= 1.625800D-01 (SC local) ETORS= 7.246787E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 1.602303E+00 WEIGHT= 1.570690D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.178305E+02 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -1.929735E+01 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 8.891542E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -2.612613E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -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= 1.352790D+00 (SC-SC) EVDW2= 1.857241E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -4.101837E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -1.183912E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) EBE= -1.123219E+02 WEIGHT= 1.138730D+00 (bending) ESC= 1.085884E+02 WEIGHT= 1.625800D-01 (SC local) ETORS= 7.236001E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 2.444314E+00 WEIGHT= 1.570690D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.197826E+02 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -1.579700E+01 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 9.110854E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -1.739272E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -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= 1.352790D+00 (SC-SC) EVDW2= 1.928529E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -4.200983E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -1.305715E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) EBE= -1.176127E+02 WEIGHT= 1.138730D+00 (bending) ESC= 9.744866E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 7.119174E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 1.960972E+00 WEIGHT= 1.570690D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.266852E+02 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.020486E+01 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 9.050305E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -4.341460E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -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= 1.352790D+00 (SC-SC) EVDW2= 1.891574E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -4.212036E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -1.209150E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) EBE= -1.171588E+02 WEIGHT= 1.138730D+00 (bending) ESC= 1.120485E+02 WEIGHT= 1.625800D-01 (SC local) ETORS= 7.143479E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 2.221238E+00 WEIGHT= 1.570690D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.284617E+02 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -1.839208E+01 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 9.195248E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -3.895892E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -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= 1.352790D+00 (SC-SC) EVDW2= 1.946521E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -4.147549E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -1.357181E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) EBE= -1.103618E+02 WEIGHT= 1.138730D+00 (bending) ESC= 1.246110E+02 WEIGHT= 1.625800D-01 (SC local) ETORS= 7.078721E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 3.072519E+00 WEIGHT= 1.570690D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.218692E+02 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.137440E+01 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 8.972895E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -2.513519E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -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= 1.352790D+00 (SC-SC) EVDW2= 1.994407E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -4.272258E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -1.202874E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) EBE= -1.168812E+02 WEIGHT= 1.138730D+00 (bending) ESC= 9.417925E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 7.269643E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 8.875898E-01 WEIGHT= 1.570690D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.320767E+02 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.331664E+01 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 9.195830E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -1.299273E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -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 0.515625000000000 sec