X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMULTCONF%2Fint2pdb%2F1aoy_eval.out_GB000;fp=examples%2Funres%2Fnew%2FMULTCONF%2Fint2pdb%2F1aoy_eval.out_GB000;h=405d92ce6a33911b4b69064527b203aaed2f864c;hb=d9cec92383153b0134157610d07c29dd0394fbc8;hp=0000000000000000000000000000000000000000;hpb=0d1494aeda89131d05f85d6ca47e8daa150c0ec3;p=unres.git 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