-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : t0105.inp Output file : t0105.out_GB000 Sidechain potential file : ../../PARAM/scinter_GB.parm SCp potential file : ../../PARAM/scp.parm Electrostatic potential file : ../../PARAM/electr.parm Cumulant coefficient file : ../../PARAM/fourier_GAP.parm Torsional parameter file : ../../PARAM/torsion_ecepp.parm Double torsional parameter file : ../../PARAM/torsion_double_631Gdp.parm Bending parameter file : ../../PARAM/thetaml.5parm Rotamer parameter file : ../../PARAM/scgauss.parm Threading database : ../../PARAM/patterns.cart -------------------------------------------------------------------------------- ### LAST MODIFIED 7/31/03 10:23PM by czarek ++++ Compile info ++++ Version 2.0 build 1562 compiled Wed Aug 27 23:32:50 2003 compiled by czarek@scheraga2 OS name: Linux OS release: 2.4.20-18.7smp OS version: #1 SMP Thu May 29 07:49:23 EDT 2003 flags: INSTALL_DIR = /usr/local/mpich-1.2.0 FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc OPT = -O3 -ip -w -pc64 -tpp6 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -tpp6 -w -g -d2 -CA -CB -I$(INSTAL... FFLAGS2 = -c -tpp6 -w -O0 -I$(INSTALL_DIR)/incl... FFLAGSE = -c -tpp6 -w -O3 -ipo -ipo_obj -pc64 -... BIN = ${HOME}/UNRES/NEW/bin/unres_ifc6_moment.exe LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic... CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DM... ARCH = LINUX PP = /lib/cpp -P objectCSA = unres_CSA.o arcos.o cartprint.o cha... ++++ End of compile info ++++ ntortyp 3 Potential is GB , exponents are 6 12 Random seed: -7203457. -7203457 MPI: node= 0 iseed(4)= 0 0 -109 -60032 ran_num 0.518891601872794 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 60.0 ******************************************************************************** Options in energy minimization: ******************************************************************************** MaxMin: 2000 MaxFun: 5000 TolF: 1.00000E-02 RTolF: 1.00000E-04 Compiled with -DMOMENT Weights of energy terms: Wsc: 1.000 Wscp: 1.107 Welec: 0.700 Wel_loc 2.500 Wstrain: 1.000 Wtor: 3.361 Wtor_d: 0.000 Wang: 0.808 Wscloc: 1.919 Wcorr: 2.500 Wcorr5: 0.999 Wcorr6: 0.462 Wturn3: 1.801 Wturn4: 4.354 Wturn6: 0.100 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 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 ASP 2 -180.0 180.0 GLU 3 -180.0 180.0 ASN 4 -180.0 180.0 ILE 5 -180.0 180.0 ASN 6 -180.0 180.0 PHE 7 -180.0 180.0 LYS 8 -180.0 180.0 GLN 9 -180.0 180.0 SER 10 -180.0 180.0 GLU 11 -180.0 180.0 LEU 12 -180.0 180.0 PRO 13 -180.0 180.0 VAL 14 -180.0 180.0 THR 15 -180.0 180.0 CYS 16 -180.0 180.0 GLY 17 -180.0 180.0 GLU 18 -180.0 180.0 VAL 19 -180.0 180.0 LYS 20 -180.0 180.0 GLY 21 -180.0 180.0 THR 22 -180.0 180.0 LEU 23 -180.0 180.0 TYR 24 -180.0 180.0 LYS 25 -180.0 180.0 GLU 26 -180.0 180.0 ARG 27 -180.0 180.0 PHE 28 -180.0 180.0 LYS 29 -180.0 180.0 GLN 30 -180.0 180.0 GLY 31 -180.0 180.0 THR 32 -180.0 180.0 SER 33 -180.0 180.0 LYS 34 -180.0 180.0 LYS 35 -180.0 180.0 CYS 36 -180.0 180.0 ILE 37 -180.0 180.0 GLN 38 -180.0 180.0 SER 39 -180.0 180.0 GLU 40 -180.0 180.0 ASP 41 -180.0 180.0 LYS 42 -180.0 180.0 LYS 43 -180.0 180.0 TRP 44 -180.0 180.0 PHE 45 -180.0 180.0 THR 46 -180.0 180.0 PRO 47 -180.0 180.0 ARG 48 -180.0 180.0 GLU 49 -180.0 180.0 PHE 50 -180.0 180.0 GLU 51 -180.0 180.0 ILE 52 -180.0 180.0 GLU 53 -180.0 180.0 GLY 54 -180.0 180.0 ASP 55 -180.0 180.0 ARG 56 -180.0 180.0 GLY 57 -180.0 180.0 ALA 58 -180.0 180.0 SER 59 -180.0 180.0 LYS 60 -180.0 180.0 ASN 61 -180.0 180.0 TRP 62 -180.0 180.0 LYS 63 -180.0 180.0 LEU 64 -180.0 180.0 SER 65 -180.0 180.0 ILE 66 -180.0 180.0 ARG 67 -180.0 180.0 CYS 68 -180.0 180.0 GLY 69 -180.0 180.0 GLY 70 -180.0 180.0 TYR 71 -180.0 180.0 THR 72 -180.0 180.0 LEU 73 -180.0 180.0 LYS 74 -180.0 180.0 VAL 75 -180.0 180.0 LEU 76 -180.0 180.0 MET 77 -180.0 180.0 GLU 78 -180.0 180.0 ASN 79 -180.0 180.0 LYS 80 -180.0 180.0 PHE 81 -180.0 180.0 LEU 82 -180.0 180.0 PRO 83 -180.0 180.0 GLU 84 -180.0 180.0 PRO 85 -180.0 180.0 PRO 86 -180.0 180.0 SER 87 -180.0 180.0 THR 88 -180.0 180.0 ARG 89 -180.0 180.0 LYS 90 -180.0 180.0 LYS 91 -180.0 180.0 VAL 92 -180.0 180.0 THR 93 -180.0 180.0 ILE 94 -180.0 180.0 LYS 95 -180.0 180.0 D 96 -180.0 180.0 NZ_START= 2 NZ_END= 95 IZ_SC= 0 Initial geometry will be read in. Geometry of the virtual chain. Res Theta Phi Dsc Alpha Omega D 1 0.000 0.000 0.000 0.000 0.000 ASP 2 0.000 0.000 1.709 143.360 -124.959 GLU 3 92.731 0.000 2.254 137.015 -85.473 ASN 4 97.047 51.565 1.684 152.444 -21.038 ILE 5 113.684 -176.329 1.776 165.579 -111.541 ASN 6 120.674 -149.496 1.684 112.407 -83.744 PHE 7 116.090 -155.438 2.299 149.128 -177.356 LYS 8 117.995 174.713 2.541 140.454 -112.603 GLN 9 94.529 -175.509 2.240 137.347 -110.639 SER 10 93.027 150.683 1.150 115.775 -75.940 GLU 11 88.972 -77.745 2.254 133.069 -83.859 LEU 12 96.749 66.377 1.939 152.095 -27.298 PRO 13 108.980 -127.415 1.345 122.428 -130.157 VAL 14 120.435 -176.258 1.410 142.298 -73.333 THR 15 94.287 -178.231 1.393 143.673 -92.174 CYS 16 132.013 -176.364 1.237 159.247 -120.551 GLY 17 133.419 -136.820 0.000 0.000 0.000 GLU 18 107.107 -76.788 2.254 133.571 -84.328 VAL 19 94.844 -9.265 1.410 142.745 -73.837 LYS 20 94.965 172.039 2.541 139.134 -101.173 GLY 21 93.669 -108.534 0.000 0.000 0.000 THR 22 94.130 42.743 1.393 141.893 -74.142 LEU 23 93.666 65.802 1.939 150.567 -29.920 TYR 24 107.542 -178.193 2.484 149.083 176.340 LYS 25 124.494 -148.248 2.541 141.628 -121.567 GLU 26 97.107 -170.017 2.254 135.887 -82.790 ARG 27 97.028 -166.416 3.020 158.175 177.984 PHE 28 124.000 -174.362 2.299 142.548 -6.679 LYS 29 115.185 -161.081 2.541 138.834 -83.218 GLN 30 93.569 -154.577 2.240 137.494 -103.026 GLY 31 93.049 -88.086 0.000 0.000 0.000 THR 32 95.782 8.114 1.393 167.465 -65.091 SER 33 120.790 69.542 1.150 123.167 -80.119 LYS 34 125.409 -150.296 2.541 151.962 -101.726 LYS 35 118.643 -164.912 2.541 139.175 -65.604 CYS 36 95.677 -167.521 1.237 160.814 -114.635 ILE 37 127.223 -178.957 1.776 167.970 -132.972 GLN 38 118.037 -158.401 2.240 136.085 -100.659 SER 39 93.365 -161.417 1.150 116.437 -76.993 GLU 40 92.848 90.715 2.254 133.183 -85.472 ASP 41 96.928 -13.966 1.709 141.764 -120.379 LYS 42 89.369 -94.970 2.541 139.297 -109.748 LYS 43 96.836 166.679 2.541 158.317 -112.706 TRP 44 127.412 -176.742 2.605 135.912 -26.840 PHE 45 110.986 -159.733 2.299 152.588 -174.684 THR 46 117.101 -172.006 1.393 145.578 -81.354 PRO 47 141.251 173.534 1.345 122.225 -131.912 ARG 48 116.749 -171.912 3.020 137.008 -167.272 GLU 49 95.937 179.562 2.254 132.913 -87.818 PHE 50 93.897 105.226 2.299 138.862 -14.780 GLU 51 94.968 82.569 2.254 132.342 -87.758 ILE 52 94.576 109.783 1.776 165.678 -128.715 GLU 53 119.897 89.301 2.254 132.333 -93.524 GLY 54 94.326 -162.032 0.000 0.000 0.000 ASP 55 95.134 52.417 1.709 145.262 -128.646 ARG 56 95.344 46.461 3.020 143.618 -125.157 GLY 57 110.653 101.809 0.000 0.000 0.000 ALA 58 112.120 164.023 0.743 129.489 -76.341 SER 59 93.864 -6.195 1.150 118.840 -77.956 LYS 60 108.205 -158.647 2.541 144.352 -99.573 ASN 61 95.550 -174.571 1.684 146.272 -139.834 TRP 62 100.425 -167.419 2.605 155.999 173.356 LYS 63 117.631 -170.356 2.541 138.317 -91.312 LEU 64 94.019 178.208 1.939 160.503 -151.852 SER 65 123.021 178.840 1.150 116.794 -76.544 ILE 66 94.679 -165.712 1.776 165.284 -135.925 ARG 67 123.550 -174.298 3.020 142.516 -133.916 CYS 68 98.013 -162.857 1.237 161.023 -126.668 GLY 69 132.895 172.686 0.000 162.215 -126.479 GLY 70 92.520 -13.962 0.000 0.000 0.000 TYR 71 92.823 -45.029 2.484 106.191 -84.439 THR 72 134.234 91.678 1.393 137.633 -90.979 LEU 73 120.839 -122.476 1.939 160.897 -137.455 LYS 74 118.432 -172.403 2.541 141.660 -105.200 VAL 75 94.849 -163.497 1.410 168.641 -78.035 LEU 76 119.052 -172.513 1.939 149.452 -32.474 MET 77 102.913 -168.008 2.142 159.359 -121.333 GLU 78 122.864 176.969 2.254 128.151 -112.440 ASN 79 96.602 -173.104 1.684 145.418 -149.979 LYS 80 96.014 -172.911 2.541 137.358 -95.678 PHE 81 95.801 -173.217 2.299 153.502 171.150 LEU 82 126.222 175.282 1.939 154.333 -24.970 PRO 83 111.575 -121.512 1.345 122.642 -131.372 GLU 84 118.946 -127.853 2.254 131.951 -90.106 PRO 85 94.071 56.053 1.345 119.042 -123.718 PRO 86 123.620 78.435 1.345 100.552 -110.901 SER 87 92.741 -170.992 1.150 116.158 -76.326 THR 88 92.555 65.937 1.393 141.917 -74.048 ARG 89 93.113 75.823 3.020 138.177 -125.799 LYS 90 92.171 85.677 2.541 138.325 -88.478 LYS 91 93.640 97.060 2.541 138.727 -88.019 VAL 92 93.288 83.145 1.410 142.539 -73.704 THR 93 93.406 77.603 1.393 141.909 -74.391 ILE 94 93.846 114.327 1.776 140.107 -85.382 LYS 95 91.796 116.285 2.541 137.880 -107.981 D 96 94.569 86.456 0.000 0.000 0.000 Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Virtual-chain energies: EVDW= -2.126617E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 4.165144E+02 WEIGHT= 1.106840D+00 (SC-p) EES= -1.282038E+02 WEIGHT= 7.000000D-01 (p-p) EBE= -1.083384E+02 WEIGHT= 8.077500D-01 (bending) ESC= -1.260386E+01 WEIGHT= 1.919390D+00 (SC local) ETORS= 1.882895E+01 WEIGHT= 3.360700D+00 (torsional) ETORSD= 3.620230E+00 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -6.261988E+01 WEIGHT= 2.500000D+00 (multi-body) ECORR5= -4.307247E+01 WEIGHT= 9.994900D-01 (multi-body) ECORR6= -1.893374E+02 WEIGHT= 4.624700D-01 (multi-body) EELLO= -4.206749E+01 WEIGHT= 2.500000D+00 (electrostatic-local) ETURN3= 1.253592E+00 WEIGHT= 1.801210D+00 (turns, 3rd order) ETURN4= -9.908652E+00 WEIGHT= 4.353770D+00 (turns, 4th order) ETURN6= -6.209570E-02 WEIGHT= 1.000000D-01 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -3.230333E+02 (total) PP contact map: 1 ASP 2 CYS 16 2 GLU 3 THR 15 3 GLU 3 CYS 16 4 ASN 4 VAL 14 5 ASN 4 THR 15 6 ASN 4 CYS 16 7 ILE 5 PRO 13 8 ILE 5 VAL 14 9 ILE 5 THR 15 10 ASN 6 LEU 12 11 ASN 6 PRO 13 12 ASN 6 VAL 14 13 PHE 7 GLN 9 14 PHE 7 GLU 11 15 PHE 7 LEU 12 16 PHE 7 PRO 13 17 LYS 8 SER 10 18 LYS 8 GLU 11 19 LYS 8 LEU 12 20 GLN 9 GLU 11 21 SER 10 LEU 12 22 CYS 16 GLU 18 23 GLY 17 VAL 19 24 GLU 18 LYS 20 25 GLU 18 GLY 21 26 GLU 18 THR 22 27 VAL 19 GLY 21 28 VAL 19 THR 22 29 LYS 20 THR 22 30 GLY 21 LEU 23 31 THR 22 ILE 37 32 THR 22 GLN 38 33 LEU 23 CYS 36 34 LEU 23 ILE 37 35 TYR 24 GLU 26 36 TYR 24 LYS 35 37 TYR 24 CYS 36 38 TYR 24 ILE 37 39 LYS 25 LYS 34 40 LYS 25 LYS 35 41 LYS 25 CYS 36 42 GLU 26 SER 33 43 GLU 26 LYS 34 44 GLU 26 LYS 35 45 ARG 27 LYS 29 46 ARG 27 THR 32 47 ARG 27 SER 33 48 ARG 27 LYS 34 49 PHE 28 GLN 30 50 PHE 28 GLY 31 51 PHE 28 THR 32 52 PHE 28 SER 33 53 LYS 29 GLY 31 54 LYS 29 THR 32 55 GLN 30 THR 32 56 THR 32 PHE 45 57 THR 32 THR 46 58 SER 33 TRP 44 59 SER 33 PHE 45 60 SER 33 THR 46 61 LYS 34 LYS 43 62 LYS 34 TRP 44 63 LYS 34 PHE 45 64 LYS 35 LYS 42 65 LYS 35 LYS 43 66 LYS 35 TRP 44 67 CYS 36 GLN 38 68 CYS 36 ASP 41 69 CYS 36 LYS 42 70 CYS 36 LYS 43 71 ILE 37 SER 39 72 ILE 37 GLU 40 73 ILE 37 ASP 41 74 ILE 37 LYS 42 75 GLN 38 GLU 40 76 GLN 38 ASP 41 77 SER 39 ASP 41 78 GLU 40 LYS 42 79 GLU 40 GLY 70 80 GLU 40 TYR 71 81 ASP 41 TYR 71 82 ASP 41 THR 72 83 LYS 42 TYR 71 84 LYS 42 THR 72 85 LYS 42 LEU 73 86 LYS 43 THR 72 87 LYS 43 LEU 73 88 LYS 43 LYS 74 89 TRP 44 LEU 73 90 TRP 44 LYS 74 91 TRP 44 VAL 75 92 PHE 45 LYS 74 93 PHE 45 VAL 75 94 PHE 45 LEU 76 95 THR 46 VAL 75 96 THR 46 LEU 76 97 THR 46 MET 77 98 PRO 47 GLU 49 99 ARG 48 PHE 50 100 GLU 49 GLU 51 101 PHE 50 ILE 52 102 ILE 52 GLY 54 103 ILE 52 ASP 55 104 GLU 53 ASP 55 105 GLY 54 ARG 56 106 ARG 56 ALA 58 107 ARG 56 LYS 80 108 ARG 56 PHE 81 109 GLY 57 SER 59 110 GLY 57 LYS 80 111 GLY 57 PHE 81 112 GLY 57 LEU 82 113 ALA 58 LYS 60 114 ALA 58 ASN 79 115 ALA 58 LYS 80 116 ALA 58 PHE 81 117 SER 59 ASN 61 118 SER 59 GLU 78 119 SER 59 ASN 79 120 SER 59 LYS 80 121 LYS 60 MET 77 122 LYS 60 GLU 78 123 LYS 60 ASN 79 124 ASN 61 LYS 63 125 ASN 61 LEU 76 126 ASN 61 MET 77 127 ASN 61 GLU 78 128 TRP 62 VAL 75 129 TRP 62 LEU 76 130 TRP 62 MET 77 131 LYS 63 LYS 74 132 LYS 63 VAL 75 133 LYS 63 LEU 76 134 LEU 64 LEU 73 135 LEU 64 LYS 74 136 LEU 64 VAL 75 137 SER 65 THR 72 138 SER 65 LEU 73 139 SER 65 LYS 74 140 ILE 66 TYR 71 141 ILE 66 THR 72 142 ILE 66 LEU 73 143 ARG 67 GLY 69 144 ARG 67 GLY 70 145 ARG 67 TYR 71 146 ARG 67 THR 72 147 CYS 68 GLY 70 148 CYS 68 TYR 71 149 GLY 69 TYR 71 150 MET 77 ASN 79 151 GLU 78 LYS 80 152 LEU 82 GLU 84 153 PRO 83 PRO 85 154 PRO 85 SER 87 155 PRO 85 THR 88 156 PRO 86 THR 88 157 SER 87 ARG 89 158 THR 88 LYS 90 159 ARG 89 LYS 91 160 LYS 90 VAL 92 161 LYS 91 THR 93 162 VAL 92 ILE 94 Hairpins: ASP 2 GLU 3 ASN 4 ILE 5 ASN 6 PHE 7 LYS 8 CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11 SER 10 ASN 4 ILE 5 ASN 6 PHE 7 LYS 8 GLN 9 CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11 THR 22 LEU 23 TYR 24 LYS 25 GLU 26 ARG 27 PHE 28 LYS 29 GLN 38 ILE 37 CYS 36 LYS 35 LYS 34 SER 33 THR 32 GLY 31 THR 32 SER 33 LYS 34 LYS 35 CYS 36 ILE 37 GLN 38 THR 46 PHE 45 TRP 44 LYS 43 LYS 42 ASP 41 GLU 40 GLY 57 ALA 58 SER 59 LYS 60 ASN 61 TRP 62 LYS 63 LEU 64 SER 65 ILE 66 ARG 67 CYS 68 PHE 81 LYS 80 ASN 79 GLU 78 MET 77 LEU 76 VAL 75 LYS 74 LEU 73 THR 72 TYR 71 GLY 70 Constants of electrostatic interaction energy expression. 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -85.9449671817419 VDW energy between peptide-group centers: -41.1906650432403 Electrostatic contacts before pruning: 1 GLU 3 CYS 16 -0.88582 2 ASN 4 VAL 14 -0.31686 3 ASN 4 THR 15 -1.60804 4 ILE 5 VAL 14 -1.40037 5 ASN 6 PRO 13 -0.92195 6 PHE 7 LEU 12 -0.89438 7 LYS 8 SER 10 -0.55885 8 LYS 8 GLU 11 -0.59217 9 GLN 9 GLU 11 -0.64079 10 CYS 16 GLU 18 -0.75625 11 GLU 18 THR 22 -0.31478 12 VAL 19 GLY 21 -0.98193 13 LYS 20 THR 22 -0.60126 14 LEU 23 ILE 37 -0.42633 15 TYR 24 LYS 35 -0.35675 16 TYR 24 CYS 36 -1.32445 17 LYS 25 LYS 35 -1.55550 18 GLU 26 LYS 34 -1.85601 19 GLU 26 LYS 35 -0.38257 20 ARG 27 SER 33 -2.05662 21 PHE 28 GLY 31 -0.30639 22 PHE 28 THR 32 -1.77936 23 LYS 29 GLY 31 -1.41227 24 THR 32 THR 46 -0.70096 25 SER 33 PHE 45 -0.92091 26 LYS 34 TRP 44 -1.08472 27 LYS 35 LYS 43 -1.14449 28 CYS 36 LYS 42 -0.84223 29 ILE 37 ASP 41 -0.50743 30 GLN 38 GLU 40 -1.30524 31 ASP 41 TYR 71 -1.16257 32 LYS 42 THR 72 -1.52313 33 LYS 43 LEU 73 -1.51730 34 TRP 44 LEU 73 -0.34588 35 TRP 44 LYS 74 -1.32382 36 PHE 45 VAL 75 -1.16806 37 THR 46 LEU 76 -0.46409 38 ILE 52 GLY 54 -0.75672 39 GLU 53 ASP 55 -0.81636 40 ARG 56 ALA 58 -0.63086 41 GLY 57 LYS 80 -0.62425 42 GLY 57 PHE 81 -1.57877 43 GLY 57 LEU 82 -0.56188 44 ALA 58 LYS 80 -1.57123 45 SER 59 GLU 78 -0.36649 46 SER 59 ASN 79 -1.55842 47 LYS 60 GLU 78 -1.57684 48 ASN 61 MET 77 -2.07362 49 ASN 61 GLU 78 -0.34429 50 TRP 62 LEU 76 -1.91216 51 LYS 63 VAL 75 -1.58081 52 LEU 64 LYS 74 -1.75222 53 SER 65 LEU 73 -1.68742 54 SER 65 LYS 74 -0.38842 55 ILE 66 THR 72 -1.55952 56 ARG 67 GLY 70 -0.31523 57 ARG 67 TYR 71 -1.02424 58 ARG 67 THR 72 -0.31277 59 CYS 68 GLY 70 -1.04668 60 PRO 85 SER 87 -0.54777 Electrostatic contacts after pruning: 1 GLU 3 CYS 16 -0.88582 2 ASN 4 THR 15 -1.60804 3 ILE 5 VAL 14 -1.40037 4 ASN 6 PRO 13 -0.92195 5 PHE 7 LEU 12 -0.89438 6 LYS 8 SER 10 -0.55885 7 LYS 8 GLU 11 -0.59217 8 GLN 9 GLU 11 -0.64079 9 CYS 16 GLU 18 -0.75625 10 GLU 18 THR 22 -0.31478 11 VAL 19 GLY 21 -0.98193 12 LYS 20 THR 22 -0.60126 13 LEU 23 ILE 37 -0.42633 14 TYR 24 CYS 36 -1.32445 15 LYS 25 LYS 35 -1.55550 16 GLU 26 LYS 34 -1.85601 17 ARG 27 SER 33 -2.05662 18 PHE 28 THR 32 -1.77936 19 LYS 29 GLY 31 -1.41227 20 THR 32 THR 46 -0.70096 21 SER 33 PHE 45 -0.92091 22 LYS 34 TRP 44 -1.08472 23 LYS 35 LYS 43 -1.14449 24 CYS 36 LYS 42 -0.84223 25 ILE 37 ASP 41 -0.50743 26 GLN 38 GLU 40 -1.30524 27 ASP 41 TYR 71 -1.16257 28 LYS 42 THR 72 -1.52313 29 LYS 43 LEU 73 -1.51730 30 TRP 44 LYS 74 -1.32382 31 PHE 45 VAL 75 -1.16806 32 THR 46 LEU 76 -0.46409 33 ILE 52 GLY 54 -0.75672 34 GLU 53 ASP 55 -0.81636 35 ARG 56 ALA 58 -0.63086 36 GLY 57 PHE 81 -1.57877 37 ALA 58 LYS 80 -1.57123 38 SER 59 ASN 79 -1.55842 39 LYS 60 GLU 78 -1.57684 40 ASN 61 MET 77 -2.07362 41 TRP 62 LEU 76 -1.91216 42 LYS 63 VAL 75 -1.58081 43 LEU 64 LYS 74 -1.75222 44 SER 65 LEU 73 -1.68742 45 ILE 66 THR 72 -1.55952 46 ARG 67 TYR 71 -1.02424 47 CYS 68 GLY 70 -1.04668 48 PRO 85 SER 87 -0.54777 parallel beta 1 40 46 70 76 antiparallel beta 2 2 8 16 10 antiparallel beta 3 22 29 37 30 antiparallel beta 4 31 38 46 39 antiparallel beta 5 56 68 81 69 UNRES seq: beta 41 47 71 77 beta 3 9 17 11 beta 23 30 38 31 beta 32 39 47 40 beta 57 69 82 70 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation PP contact map: 1 ASP 2 CYS 16 2 GLU 3 THR 15 3 GLU 3 CYS 16 4 ASN 4 VAL 14 5 ASN 4 THR 15 6 ASN 4 CYS 16 7 ILE 5 PRO 13 8 ILE 5 VAL 14 9 ILE 5 THR 15 10 ASN 6 LEU 12 11 ASN 6 PRO 13 12 ASN 6 VAL 14 13 PHE 7 GLN 9 14 PHE 7 GLU 11 15 PHE 7 LEU 12 16 PHE 7 PRO 13 17 LYS 8 SER 10 18 LYS 8 GLU 11 19 LYS 8 LEU 12 20 GLN 9 GLU 11 21 SER 10 LEU 12 22 CYS 16 GLU 18 23 GLY 17 VAL 19 24 GLU 18 LYS 20 25 GLU 18 GLY 21 26 GLU 18 THR 22 27 VAL 19 GLY 21 28 VAL 19 THR 22 29 LYS 20 THR 22 30 GLY 21 LEU 23 31 THR 22 ILE 37 32 THR 22 GLN 38 33 LEU 23 CYS 36 34 LEU 23 ILE 37 35 TYR 24 GLU 26 36 TYR 24 LYS 35 37 TYR 24 CYS 36 38 TYR 24 ILE 37 39 LYS 25 LYS 34 40 LYS 25 LYS 35 41 LYS 25 CYS 36 42 GLU 26 SER 33 43 GLU 26 LYS 34 44 GLU 26 LYS 35 45 ARG 27 LYS 29 46 ARG 27 THR 32 47 ARG 27 SER 33 48 ARG 27 LYS 34 49 PHE 28 GLN 30 50 PHE 28 GLY 31 51 PHE 28 THR 32 52 PHE 28 SER 33 53 LYS 29 GLY 31 54 LYS 29 THR 32 55 GLN 30 THR 32 56 THR 32 PHE 45 57 THR 32 THR 46 58 SER 33 TRP 44 59 SER 33 PHE 45 60 SER 33 THR 46 61 LYS 34 LYS 43 62 LYS 34 TRP 44 63 LYS 34 PHE 45 64 LYS 35 LYS 42 65 LYS 35 LYS 43 66 LYS 35 TRP 44 67 CYS 36 GLN 38 68 CYS 36 ASP 41 69 CYS 36 LYS 42 70 CYS 36 LYS 43 71 ILE 37 SER 39 72 ILE 37 GLU 40 73 ILE 37 ASP 41 74 ILE 37 LYS 42 75 GLN 38 GLU 40 76 GLN 38 ASP 41 77 SER 39 ASP 41 78 GLU 40 LYS 42 79 GLU 40 GLY 70 80 GLU 40 TYR 71 81 ASP 41 TYR 71 82 ASP 41 THR 72 83 LYS 42 TYR 71 84 LYS 42 THR 72 85 LYS 42 LEU 73 86 LYS 43 THR 72 87 LYS 43 LEU 73 88 LYS 43 LYS 74 89 TRP 44 LEU 73 90 TRP 44 LYS 74 91 TRP 44 VAL 75 92 PHE 45 LYS 74 93 PHE 45 VAL 75 94 PHE 45 LEU 76 95 THR 46 VAL 75 96 THR 46 LEU 76 97 THR 46 MET 77 98 PRO 47 GLU 49 99 ARG 48 PHE 50 100 GLU 49 GLU 51 101 PHE 50 ILE 52 102 ILE 52 GLY 54 103 ILE 52 ASP 55 104 GLU 53 ASP 55 105 GLY 54 ARG 56 106 ARG 56 ALA 58 107 ARG 56 LYS 80 108 ARG 56 PHE 81 109 GLY 57 SER 59 110 GLY 57 LYS 80 111 GLY 57 PHE 81 112 GLY 57 LEU 82 113 ALA 58 LYS 60 114 ALA 58 ASN 79 115 ALA 58 LYS 80 116 ALA 58 PHE 81 117 SER 59 ASN 61 118 SER 59 GLU 78 119 SER 59 ASN 79 120 SER 59 LYS 80 121 LYS 60 MET 77 122 LYS 60 GLU 78 123 LYS 60 ASN 79 124 ASN 61 LYS 63 125 ASN 61 LEU 76 126 ASN 61 MET 77 127 ASN 61 GLU 78 128 TRP 62 VAL 75 129 TRP 62 LEU 76 130 TRP 62 MET 77 131 LYS 63 LYS 74 132 LYS 63 VAL 75 133 LYS 63 LEU 76 134 LEU 64 LEU 73 135 LEU 64 LYS 74 136 LEU 64 VAL 75 137 SER 65 THR 72 138 SER 65 LEU 73 139 SER 65 LYS 74 140 ILE 66 TYR 71 141 ILE 66 THR 72 142 ILE 66 LEU 73 143 ARG 67 GLY 69 144 ARG 67 GLY 70 145 ARG 67 TYR 71 146 ARG 67 THR 72 147 CYS 68 GLY 70 148 CYS 68 TYR 71 149 GLY 69 TYR 71 150 MET 77 ASN 79 151 GLU 78 LYS 80 152 LEU 82 GLU 84 153 PRO 83 PRO 85 154 PRO 85 SER 87 155 PRO 85 THR 88 156 PRO 86 THR 88 157 SER 87 ARG 89 158 THR 88 LYS 90 159 ARG 89 LYS 91 160 LYS 90 VAL 92 161 LYS 91 THR 93 162 VAL 92 ILE 94 Hairpins: ASP 2 GLU 3 ASN 4 ILE 5 ASN 6 PHE 7 LYS 8 CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11 SER 10 ASN 4 ILE 5 ASN 6 PHE 7 LYS 8 GLN 9 CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11 THR 22 LEU 23 TYR 24 LYS 25 GLU 26 ARG 27 PHE 28 LYS 29 GLN 38 ILE 37 CYS 36 LYS 35 LYS 34 SER 33 THR 32 GLY 31 THR 32 SER 33 LYS 34 LYS 35 CYS 36 ILE 37 GLN 38 THR 46 PHE 45 TRP 44 LYS 43 LYS 42 ASP 41 GLU 40 GLY 57 ALA 58 SER 59 LYS 60 ASN 61 TRP 62 LYS 63 LEU 64 SER 65 ILE 66 ARG 67 CYS 68 PHE 81 LYS 80 ASN 79 GLU 78 MET 77 LEU 76 VAL 75 LYS 74 LEU 73 THR 72 TYR 71 GLY 70 Constants of electrostatic interaction energy expression. 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -85.9456569368689 VDW energy between peptide-group centers: -41.1904839466749 Electrostatic contacts before pruning: 1 GLU 3 CYS 16 -0.88581 2 ASN 4 VAL 14 -0.31686 3 ASN 4 THR 15 -1.60802 4 ILE 5 VAL 14 -1.40035 5 ASN 6 PRO 13 -0.92193 6 PHE 7 LEU 12 -0.89437 7 LYS 8 SER 10 -0.55885 8 LYS 8 GLU 11 -0.59217 9 GLN 9 GLU 11 -0.64078 10 CYS 16 GLU 18 -0.75625 11 GLU 18 THR 22 -0.31478 12 VAL 19 GLY 21 -0.98193 13 LYS 20 THR 22 -0.60126 14 LEU 23 ILE 37 -0.42634 15 TYR 24 LYS 35 -0.35674 16 TYR 24 CYS 36 -1.32446 17 LYS 25 LYS 35 -1.55549 18 GLU 26 LYS 34 -1.85599 19 GLU 26 LYS 35 -0.38257 20 ARG 27 SER 33 -2.05661 21 PHE 28 GLY 31 -0.30639 22 PHE 28 THR 32 -1.77935 23 LYS 29 GLY 31 -1.41227 24 THR 32 THR 46 -0.70099 25 SER 33 PHE 45 -0.92094 26 LYS 34 TRP 44 -1.08474 27 LYS 35 LYS 43 -1.14451 28 CYS 36 LYS 42 -0.84224 29 ILE 37 ASP 41 -0.50743 30 GLN 38 GLU 40 -1.30524 31 ASP 41 TYR 71 -1.16262 32 LYS 42 THR 72 -1.52321 33 LYS 43 LEU 73 -1.51735 34 TRP 44 LEU 73 -0.34588 35 TRP 44 LYS 74 -1.32385 36 PHE 45 VAL 75 -1.16808 37 THR 46 LEU 76 -0.46410 38 ILE 52 GLY 54 -0.75672 39 GLU 53 ASP 55 -0.81636 40 ARG 56 ALA 58 -0.63087 41 GLY 57 LYS 80 -0.62426 42 GLY 57 PHE 81 -1.57887 43 GLY 57 LEU 82 -0.56192 44 ALA 58 LYS 80 -1.57127 45 SER 59 GLU 78 -0.36649 46 SER 59 ASN 79 -1.55844 47 LYS 60 GLU 78 -1.57685 48 ASN 61 MET 77 -2.07364 49 ASN 61 GLU 78 -0.34430 50 TRP 62 LEU 76 -1.91217 51 LYS 63 VAL 75 -1.58082 52 LEU 64 LYS 74 -1.75222 53 SER 65 LEU 73 -1.68742 54 SER 65 LYS 74 -0.38842 55 ILE 66 THR 72 -1.55951 56 ARG 67 GLY 70 -0.31523 57 ARG 67 TYR 71 -1.02424 58 ARG 67 THR 72 -0.31276 59 CYS 68 GLY 70 -1.04668 60 PRO 85 SER 87 -0.54777 Electrostatic contacts after pruning: 1 GLU 3 CYS 16 -0.88581 2 ASN 4 THR 15 -1.60802 3 ILE 5 VAL 14 -1.40035 4 ASN 6 PRO 13 -0.92193 5 PHE 7 LEU 12 -0.89437 6 LYS 8 SER 10 -0.55885 7 LYS 8 GLU 11 -0.59217 8 GLN 9 GLU 11 -0.64078 9 CYS 16 GLU 18 -0.75625 10 GLU 18 THR 22 -0.31478 11 VAL 19 GLY 21 -0.98193 12 LYS 20 THR 22 -0.60126 13 LEU 23 ILE 37 -0.42634 14 TYR 24 CYS 36 -1.32446 15 LYS 25 LYS 35 -1.55549 16 GLU 26 LYS 34 -1.85599 17 ARG 27 SER 33 -2.05661 18 PHE 28 THR 32 -1.77935 19 LYS 29 GLY 31 -1.41227 20 THR 32 THR 46 -0.70099 21 SER 33 PHE 45 -0.92094 22 LYS 34 TRP 44 -1.08474 23 LYS 35 LYS 43 -1.14451 24 CYS 36 LYS 42 -0.84224 25 ILE 37 ASP 41 -0.50743 26 GLN 38 GLU 40 -1.30524 27 ASP 41 TYR 71 -1.16262 28 LYS 42 THR 72 -1.52321 29 LYS 43 LEU 73 -1.51735 30 TRP 44 LYS 74 -1.32385 31 PHE 45 VAL 75 -1.16808 32 THR 46 LEU 76 -0.46410 33 ILE 52 GLY 54 -0.75672 34 GLU 53 ASP 55 -0.81636 35 ARG 56 ALA 58 -0.63087 36 GLY 57 PHE 81 -1.57887 37 ALA 58 LYS 80 -1.57127 38 SER 59 ASN 79 -1.55844 39 LYS 60 GLU 78 -1.57685 40 ASN 61 MET 77 -2.07364 41 TRP 62 LEU 76 -1.91217 42 LYS 63 VAL 75 -1.58082 43 LEU 64 LYS 74 -1.75222 44 SER 65 LEU 73 -1.68742 45 ILE 66 THR 72 -1.55951 46 ARG 67 TYR 71 -1.02424 47 CYS 68 GLY 70 -1.04668 48 PRO 85 SER 87 -0.54777 parallel beta 1 40 46 70 76 antiparallel beta 2 2 8 16 10 antiparallel beta 3 22 29 37 30 antiparallel beta 4 31 38 46 39 antiparallel beta 5 56 68 81 69 UNRES seq: beta 41 47 71 77 beta 3 9 17 11 beta 23 30 38 31 beta 32 39 47 40 beta 57 69 82 70 Virtual-chain energies: EVDW= -2.126620E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 4.165184E+02 WEIGHT= 1.106840D+00 (SC-p) EES= -1.282043E+02 WEIGHT= 7.000000D-01 (p-p) EBE= -1.083385E+02 WEIGHT= 8.077500D-01 (bending) ESC= -1.260387E+01 WEIGHT= 1.919390D+00 (SC local) ETORS= 1.882895E+01 WEIGHT= 3.360700D+00 (torsional) ETORSD= 3.620229E+00 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -6.262038E+01 WEIGHT= 2.500000D+00 (multi-body) ECORR5= -4.307308E+01 WEIGHT= 9.994900D-01 (multi-body) ECORR6= -1.893389E+02 WEIGHT= 4.624700D-01 (multi-body) EELLO= -4.206800E+01 WEIGHT= 2.500000D+00 (electrostatic-local) ETURN3= 1.253592E+00 WEIGHT= 1.801210D+00 (turns, 3rd order) ETURN4= -9.908652E+00 WEIGHT= 4.353770D+00 (turns, 4th order) ETURN6= -6.209308E-02 WEIGHT= 1.000000D-01 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -3.230333E+02 (total) Geometry of the virtual chain. Res Theta Phi Dsc Alpha Omega D 1 0.000 0.000 0.000 0.000 0.000 ASP 2 0.000 0.000 1.709 143.360 -124.959 GLU 3 92.731 0.000 2.254 137.015 -85.473 ASN 4 97.047 51.565 1.684 152.444 -21.038 ILE 5 113.684 -176.329 1.776 165.579 -111.541 ASN 6 120.674 -149.496 1.684 112.407 -83.744 PHE 7 116.090 -155.438 2.299 149.128 -177.356 LYS 8 117.995 174.713 2.541 140.454 -112.603 GLN 9 94.529 -175.509 2.240 137.347 -110.639 SER 10 93.027 150.683 1.150 115.775 -75.940 GLU 11 88.972 -77.745 2.254 133.069 -83.859 LEU 12 96.749 66.377 1.939 152.095 -27.298 PRO 13 108.980 -127.415 1.345 122.428 -130.157 VAL 14 120.435 -176.258 1.410 142.298 -73.333 THR 15 94.287 -178.231 1.393 143.673 -92.174 CYS 16 132.013 -176.364 1.237 159.247 -120.551 GLY 17 133.419 -136.820 0.000 0.000 0.000 GLU 18 107.107 -76.788 2.254 133.571 -84.328 VAL 19 94.844 -9.265 1.410 142.745 -73.837 LYS 20 94.965 172.039 2.541 139.134 -101.173 GLY 21 93.669 -108.534 0.000 0.000 0.000 THR 22 94.130 42.743 1.393 141.893 -74.142 LEU 23 93.666 65.802 1.939 150.567 -29.920 TYR 24 107.542 -178.193 2.484 149.083 176.340 LYS 25 124.494 -148.248 2.541 141.628 -121.567 GLU 26 97.107 -170.017 2.254 135.887 -82.790 ARG 27 97.028 -166.416 3.020 158.175 177.984 PHE 28 124.000 -174.362 2.299 142.548 -6.679 LYS 29 115.185 -161.081 2.541 138.834 -83.218 GLN 30 93.569 -154.577 2.240 137.494 -103.026 GLY 31 93.049 -88.086 0.000 0.000 0.000 THR 32 95.782 8.114 1.393 167.465 -65.091 SER 33 120.790 69.542 1.150 123.167 -80.119 LYS 34 125.409 -150.296 2.541 151.962 -101.726 LYS 35 118.643 -164.912 2.541 139.175 -65.604 CYS 36 95.677 -167.521 1.237 160.814 -114.635 ILE 37 127.223 -178.957 1.776 167.970 -132.972 GLN 38 118.037 -158.401 2.240 136.085 -100.659 SER 39 93.365 -161.417 1.150 116.437 -76.993 GLU 40 92.848 90.715 2.254 133.183 -85.472 ASP 41 96.928 -13.966 1.709 141.764 -120.379 LYS 42 89.369 -94.970 2.541 139.297 -109.748 LYS 43 96.836 166.679 2.541 158.317 -112.706 TRP 44 127.412 -176.742 2.605 135.912 -26.840 PHE 45 110.986 -159.733 2.299 152.588 -174.684 THR 46 117.101 -172.006 1.393 145.578 -81.354 PRO 47 141.251 173.534 1.345 122.225 -131.912 ARG 48 116.749 -171.912 3.020 137.008 -167.272 GLU 49 95.937 179.562 2.254 132.913 -87.818 PHE 50 93.897 105.226 2.299 138.862 -14.780 GLU 51 94.968 82.569 2.254 132.342 -87.758 ILE 52 94.576 109.783 1.776 165.678 -128.715 GLU 53 119.897 89.301 2.254 132.333 -93.524 GLY 54 94.326 -162.032 0.000 0.000 0.000 ASP 55 95.134 52.417 1.709 145.262 -128.646 ARG 56 95.344 46.461 3.020 143.618 -125.157 GLY 57 110.653 101.809 0.000 0.000 0.000 ALA 58 112.120 164.023 0.743 129.489 -76.341 SER 59 93.864 -6.195 1.150 118.840 -77.956 LYS 60 108.205 -158.647 2.541 144.352 -99.573 ASN 61 95.550 -174.571 1.684 146.272 -139.834 TRP 62 100.425 -167.419 2.605 155.999 173.356 LYS 63 117.631 -170.356 2.541 138.317 -91.312 LEU 64 94.019 178.208 1.939 160.503 -151.852 SER 65 123.021 178.840 1.150 116.794 -76.544 ILE 66 94.679 -165.712 1.776 165.284 -135.925 ARG 67 123.550 -174.298 3.020 142.516 -133.916 CYS 68 98.013 -162.857 1.237 161.023 -126.668 GLY 69 132.895 172.686 0.000 162.215 -126.479 GLY 70 92.520 -13.962 0.000 0.000 0.000 TYR 71 92.823 -45.029 2.484 106.191 -84.439 THR 72 134.234 91.678 1.393 137.633 -90.979 LEU 73 120.839 -122.476 1.939 160.897 -137.455 LYS 74 118.432 -172.403 2.541 141.660 -105.200 VAL 75 94.849 -163.497 1.410 168.641 -78.035 LEU 76 119.052 -172.513 1.939 149.452 -32.474 MET 77 102.913 -168.008 2.142 159.359 -121.333 GLU 78 122.864 176.969 2.254 128.151 -112.440 ASN 79 96.602 -173.104 1.684 145.418 -149.979 LYS 80 96.014 -172.911 2.541 137.358 -95.678 PHE 81 95.801 -173.217 2.299 153.502 171.150 LEU 82 126.222 175.282 1.939 154.333 -24.970 PRO 83 111.575 -121.512 1.345 122.642 -131.372 GLU 84 118.946 -127.853 2.254 131.951 -90.106 PRO 85 94.071 56.053 1.345 119.042 -123.718 PRO 86 123.620 78.435 1.345 100.552 -110.901 SER 87 92.741 -170.992 1.150 116.158 -76.326 THR 88 92.555 65.937 1.393 141.917 -74.048 ARG 89 93.113 75.823 3.020 138.177 -125.799 LYS 90 92.171 85.677 2.541 138.325 -88.478 LYS 91 93.640 97.060 2.541 138.727 -88.019 VAL 92 93.288 83.145 1.410 142.539 -73.704 THR 93 93.406 77.603 1.393 141.909 -74.391 ILE 94 93.846 114.327 1.776 140.107 -85.382 LYS 95 91.796 116.285 2.541 137.880 -107.981 D 96 94.569 86.456 0.000 0.000 0.000 SUMSL return code: 4 # of energy evaluations: 21 # of energy evaluations/sec: 13.954 Processor 0 is finishing work. Total time 1.59857400000000 sec