-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : T0104.inp Output file : T0104.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: 1.432 Welec: 0.415 Wel_loc 2.977 Wstrain: 1.000 Wtor: 1.988 Wtor_d: 0.000 Wang: 0.378 Wscloc: 0.129 Wcorr: 2.505 Wcorr5: 0.239 Wcorr6: 0.763 Wturn3: 0.093 Wturn4: 0.792 Wturn6: 0.011 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 MET 2 -180.0 180.0 GLU 3 -180.0 180.0 SER 4 -180.0 180.0 LEU 5 -180.0 180.0 THR 6 -180.0 180.0 GLN 7 -180.0 180.0 TYR 8 -180.0 180.0 ILE 9 -180.0 180.0 PRO 10 -180.0 180.0 ASP 11 -180.0 180.0 GLU 12 -180.0 180.0 PHE 13 -180.0 180.0 SER 14 -180.0 180.0 MET 15 -180.0 180.0 LEU 16 -180.0 180.0 ARG 17 -180.0 180.0 PHE 18 -180.0 180.0 GLY 19 -180.0 180.0 LYS 20 -180.0 180.0 LYS 21 -180.0 180.0 PHE 22 -180.0 180.0 ALA 23 -180.0 180.0 GLU 24 -180.0 180.0 ILE 25 -180.0 180.0 LEU 26 -180.0 180.0 LEU 27 -180.0 180.0 LYS 28 -180.0 180.0 LEU 29 -180.0 180.0 HIS 30 -180.0 180.0 THR 31 -180.0 180.0 GLU 32 -180.0 180.0 LYS 33 -180.0 180.0 ALA 34 -180.0 180.0 ILE 35 -180.0 180.0 MET 36 -180.0 180.0 VAL 37 -180.0 180.0 TYR 38 -180.0 180.0 LEU 39 -180.0 180.0 ASN 40 -180.0 180.0 GLY 41 -180.0 180.0 ASP 42 -180.0 180.0 LEU 43 -180.0 180.0 GLY 44 -180.0 180.0 ALA 45 -180.0 180.0 GLY 46 -180.0 180.0 LYS 47 -180.0 180.0 THR 48 -180.0 180.0 THR 49 -180.0 180.0 LEU 50 -180.0 180.0 THR 51 -180.0 180.0 ARG 52 -180.0 180.0 GLY 53 -180.0 180.0 MET 54 -180.0 180.0 LEU 55 -180.0 180.0 GLN 56 -180.0 180.0 GLY 57 -180.0 180.0 ILE 58 -180.0 180.0 GLY 59 -180.0 180.0 HIS 60 -180.0 180.0 GLN 61 -180.0 180.0 GLY 62 -180.0 180.0 ASN 63 -180.0 180.0 VAL 64 -180.0 180.0 LYS 65 -180.0 180.0 SER 66 -180.0 180.0 PRO 67 -180.0 180.0 THR 68 -180.0 180.0 TYR 69 -180.0 180.0 THR 70 -180.0 180.0 LEU 71 -180.0 180.0 VAL 72 -180.0 180.0 GLU 73 -180.0 180.0 GLU 74 -180.0 180.0 TYR 75 -180.0 180.0 ASN 76 -180.0 180.0 ILE 77 -180.0 180.0 ALA 78 -180.0 180.0 GLY 79 -180.0 180.0 LYS 80 -180.0 180.0 MET 81 -180.0 180.0 ILE 82 -180.0 180.0 TYR 83 -180.0 180.0 HIS 84 -180.0 180.0 PHE 85 -180.0 180.0 ASP 86 -180.0 180.0 LEU 87 -180.0 180.0 TYR 88 -180.0 180.0 ARG 89 -180.0 180.0 LEU 90 -180.0 180.0 ALA 91 -180.0 180.0 ASP 92 -180.0 180.0 PRO 93 -180.0 180.0 GLU 94 -180.0 180.0 GLU 95 -180.0 180.0 LEU 96 -180.0 180.0 GLU 97 -180.0 180.0 PHE 98 -180.0 180.0 MET 99 -180.0 180.0 GLY 100 -180.0 180.0 ILE 101 -180.0 180.0 ARG 102 -180.0 180.0 ASP 103 -180.0 180.0 TYR 104 -180.0 180.0 PHE 105 -180.0 180.0 ASN 106 -180.0 180.0 THR 107 -180.0 180.0 ASP 108 -180.0 180.0 SER 109 -180.0 180.0 ILE 110 -180.0 180.0 CYS 111 -180.0 180.0 LEU 112 -180.0 180.0 ILE 113 -180.0 180.0 GLU 114 -180.0 180.0 TRP 115 -180.0 180.0 SER 116 -180.0 180.0 GLU 117 -180.0 180.0 LYS 118 -180.0 180.0 GLY 119 -180.0 180.0 GLN 120 -180.0 180.0 GLY 121 -180.0 180.0 ILE 122 -180.0 180.0 LEU 123 -180.0 180.0 PRO 124 -180.0 180.0 GLU 125 -180.0 180.0 ALA 126 -180.0 180.0 ASP 127 -180.0 180.0 ILE 128 -180.0 180.0 LEU 129 -180.0 180.0 VAL 130 -180.0 180.0 ASN 131 -180.0 180.0 ILE 132 -180.0 180.0 ASP 133 -180.0 180.0 TYR 134 -180.0 180.0 TYR 135 -180.0 180.0 ASP 136 -180.0 180.0 ASP 137 -180.0 180.0 ALA 138 -180.0 180.0 ARG 139 -180.0 180.0 ASN 140 -180.0 180.0 ILE 141 -180.0 180.0 GLU 142 -180.0 180.0 LEU 143 -180.0 180.0 ILE 144 -180.0 180.0 ALA 145 -180.0 180.0 GLN 146 -180.0 180.0 THR 147 -180.0 180.0 ASN 148 -180.0 180.0 LEU 149 -180.0 180.0 GLY 150 -180.0 180.0 LYS 151 -180.0 180.0 ASN 152 -180.0 180.0 ILE 153 -180.0 180.0 ILE 154 -180.0 180.0 SER 155 -180.0 180.0 ALA 156 -180.0 180.0 PHE 157 -180.0 180.0 SER 158 -180.0 180.0 ASN 159 -180.0 180.0 D 160 -180.0 180.0 NZ_START= 2 NZ_END= 159 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 MET 2 0.000 0.000 2.142 121.856 -29.413 GLU 3 92.310 0.000 2.254 129.932 1.110 SER 4 123.719 173.214 1.150 129.996 -143.117 LEU 5 131.291 -164.477 1.939 162.894 -97.966 THR 6 134.762 -145.518 1.393 165.784 1.789 GLN 7 134.104 -177.006 2.240 132.579 -6.554 TYR 8 128.104 -143.480 2.484 131.560 -132.134 ILE 9 116.563 -179.935 1.776 121.281 -95.908 PRO 10 93.433 -102.321 1.345 100.138 -95.040 ASP 11 98.112 31.605 1.709 154.795 -10.498 GLU 12 146.323 17.165 2.254 147.451 4.757 PHE 13 118.035 -117.276 2.299 136.759 -17.678 SER 14 117.676 -148.518 1.150 141.634 -159.759 MET 15 118.455 -161.655 2.142 173.880 -86.102 LEU 16 127.089 -156.045 1.939 164.182 -135.502 ARG 17 137.558 -163.989 3.020 136.221 -28.018 PHE 18 134.883 -141.691 2.299 138.595 -130.522 GLY 19 130.771 -174.898 0.000 158.459 -118.772 LYS 20 93.450 -71.380 2.541 138.185 -68.917 LYS 21 94.938 -11.017 2.541 169.899 -53.759 PHE 22 137.579 80.492 2.299 153.909 19.715 ALA 23 128.919 -148.663 0.743 176.405 -83.909 GLU 24 137.710 -163.691 2.254 135.713 -175.498 ILE 25 137.299 -136.298 1.776 170.561 142.044 LEU 26 123.275 -168.643 1.939 166.788 -16.621 LEU 27 113.476 -149.412 1.939 160.037 -20.663 LYS 28 122.719 -153.268 2.541 155.120 -97.073 LEU 29 134.709 -166.565 1.939 176.416 -162.727 HIS 30 141.545 -130.257 2.113 163.470 -172.703 THR 31 121.243 -179.409 1.393 141.687 -75.170 GLU 32 92.848 -88.106 2.254 125.492 -102.870 LYS 33 94.485 4.388 2.541 145.999 -56.562 ALA 34 133.755 77.385 0.743 146.798 -75.357 ILE 35 116.564 -159.499 1.776 161.790 -106.277 MET 36 133.020 -163.989 2.142 148.075 -66.181 VAL 37 139.134 -132.789 1.410 167.051 -157.594 TYR 38 127.719 -175.400 2.484 155.736 -16.775 LEU 39 145.272 -131.976 1.939 137.144 -149.352 ASN 40 114.287 -172.637 1.684 126.017 -85.877 GLY 41 153.827 163.112 0.000 0.000 0.000 ASP 42 110.429 -164.797 1.709 103.786 -82.779 LEU 43 95.933 -6.635 1.939 173.024 -146.574 GLY 44 132.444 120.753 0.000 0.000 0.000 ALA 45 94.844 145.215 0.743 129.796 -76.413 GLY 46 92.072 58.144 0.000 0.000 0.000 LYS 47 93.396 88.036 2.541 168.430 171.507 THR 48 91.724 66.173 1.393 116.260 -103.357 THR 49 92.915 63.335 1.393 142.274 -73.408 LEU 50 93.437 93.753 1.939 151.225 -5.089 THR 51 92.185 66.242 1.393 123.679 -117.387 ARG 52 91.984 104.267 3.020 62.277 -84.526 GLY 53 105.421 31.131 0.000 0.000 0.000 MET 54 131.988 -68.887 2.142 165.290 -118.891 LEU 55 115.917 -167.288 1.939 138.047 -26.073 GLN 56 94.408 58.924 2.240 122.413 155.112 GLY 57 90.912 -136.539 0.000 0.000 0.000 ILE 58 92.661 63.599 1.776 119.678 -85.540 GLY 59 94.129 78.680 0.000 0.000 0.000 HIS 60 96.475 74.974 2.113 93.576 -93.208 GLN 61 111.360 45.961 2.240 136.201 135.820 GLY 62 93.844 -178.129 0.000 0.000 0.000 ASN 63 96.353 72.796 1.684 119.944 -83.472 VAL 64 97.276 43.810 1.410 149.836 -109.632 LYS 65 139.392 63.145 2.541 120.467 -113.188 SER 66 95.994 -173.838 1.150 119.591 -72.479 PRO 67 110.786 -1.291 1.345 103.532 -97.721 THR 68 93.523 -152.660 1.393 141.991 -71.360 TYR 69 90.758 82.458 2.484 82.103 -81.850 THR 70 90.938 58.664 1.393 117.840 -92.094 LEU 71 91.282 63.019 1.939 158.947 -35.603 VAL 72 91.801 52.742 1.410 167.486 -108.666 GLU 73 95.289 72.066 2.254 125.399 -123.156 GLU 74 92.679 104.599 2.254 105.429 -68.240 TYR 75 99.216 53.646 2.484 151.158 2.604 ASN 76 142.191 142.996 1.684 176.353 159.123 ILE 77 144.585 -155.731 1.776 163.936 -104.132 ALA 78 140.632 -143.136 0.743 138.080 -59.487 GLY 79 122.932 -171.530 0.000 150.051 -87.120 LYS 80 92.584 -82.307 2.541 120.442 -52.785 MET 81 95.315 -3.607 2.142 156.249 9.571 ILE 82 130.566 83.250 1.776 157.613 -110.095 TYR 83 129.668 -157.714 2.484 148.557 -81.095 HIS 84 155.059 -162.294 2.113 168.822 -0.043 PHE 85 131.761 -158.087 2.299 145.673 -10.786 ASP 86 136.158 -140.325 1.709 152.392 -140.150 LEU 87 131.000 -165.156 1.939 157.683 -172.630 TYR 88 91.442 176.548 2.484 94.237 -79.087 ARG 89 91.873 84.900 3.020 111.113 18.886 LEU 90 86.979 65.094 1.939 147.182 -140.108 ALA 91 90.032 70.261 0.743 127.545 -74.105 ASP 92 91.343 84.035 1.709 131.552 -133.757 PRO 93 93.570 63.006 1.345 124.075 -130.223 GLU 94 126.419 68.539 2.254 121.399 -129.109 GLU 95 92.375 -163.445 2.254 95.849 -70.808 LEU 96 94.606 82.391 1.939 152.499 -7.751 GLU 97 121.699 72.325 2.254 104.164 -85.078 PHE 98 93.553 175.659 2.299 149.633 -132.488 MET 99 111.050 57.682 2.142 126.824 -62.864 GLY 100 92.997 133.292 0.000 0.000 0.000 ILE 101 94.106 74.438 1.776 141.235 -89.594 ARG 102 142.856 118.443 3.020 134.091 -154.410 ASP 103 121.288 -101.405 1.709 123.564 -70.016 TYR 104 141.548 -116.363 2.484 132.338 -133.270 PHE 105 127.078 -163.161 2.299 150.300 -10.176 ASN 106 138.399 -127.587 1.684 164.474 -169.619 THR 107 135.094 -171.081 1.393 166.924 -66.676 ASP 108 121.559 -143.884 1.709 93.479 -83.671 SER 109 92.123 93.143 1.150 116.511 -78.048 ILE 110 92.630 -7.618 1.776 141.933 -74.236 CYS 111 104.210 -80.419 1.237 149.372 -92.462 LEU 112 137.237 -174.298 1.939 176.490 -164.376 ILE 113 132.237 -140.658 1.776 171.463 167.417 GLU 114 127.315 -165.650 2.254 154.065 -119.610 TRP 115 136.138 -123.519 2.605 115.535 -110.886 SER 116 139.989 -167.309 1.150 122.898 -122.100 GLU 117 116.886 -150.390 2.254 137.452 36.504 LYS 118 114.239 -12.997 2.541 133.824 -107.520 GLY 119 93.549 -98.237 0.000 0.000 0.000 GLN 120 96.454 49.210 2.240 133.299 -24.620 GLY 121 131.954 70.297 0.000 0.000 0.000 ILE 122 117.354 -144.150 1.776 131.632 -98.433 LEU 123 135.094 -93.265 1.939 176.404 -157.635 PRO 124 114.038 -12.748 1.345 129.927 -154.015 GLU 125 94.077 -148.439 2.254 86.327 -85.098 ALA 126 98.320 27.758 0.743 124.849 -48.150 ASP 127 148.426 134.567 1.709 109.508 -79.607 ILE 128 104.506 -172.747 1.776 169.320 139.865 LEU 129 136.302 -158.790 1.939 155.808 -79.832 VAL 130 127.599 -152.005 1.410 165.432 -92.578 ASN 131 139.543 -174.948 1.684 134.676 -126.864 ILE 132 118.296 -138.133 1.776 151.584 -132.576 ASP 133 134.937 -171.853 1.709 131.004 -26.207 TYR 134 112.455 -152.768 2.484 152.051 138.127 TYR 135 137.769 -163.155 2.484 149.637 -169.545 ASP 136 142.644 -161.000 1.709 158.762 -160.939 ASP 137 101.415 -172.434 1.709 147.886 -170.874 ALA 138 93.001 -95.046 0.743 129.554 -76.082 ARG 139 94.217 14.365 3.020 101.337 -33.562 ASN 140 122.468 71.261 1.684 167.207 -176.412 ILE 141 131.970 -165.994 1.776 148.900 23.743 GLU 142 141.033 -172.058 2.254 130.930 18.994 LEU 143 117.242 -143.053 1.939 158.769 152.717 ILE 144 133.231 -170.320 1.776 162.861 97.763 ALA 145 108.762 -152.022 0.743 149.086 -29.454 GLN 146 127.920 -157.727 2.240 130.756 177.797 THR 147 119.774 -159.482 1.393 137.473 -40.574 ASN 148 136.417 -165.115 1.684 127.860 -171.029 LEU 149 95.804 -164.319 1.939 150.981 -94.453 GLY 150 90.688 -101.334 0.000 154.628 -28.389 LYS 151 96.262 22.444 2.541 132.909 -126.951 ASN 152 126.928 56.660 1.684 155.046 10.843 ILE 153 136.839 -157.080 1.776 143.194 -94.998 ILE 154 130.958 -169.496 1.776 170.969 -81.024 SER 155 138.660 -146.708 1.150 150.995 -111.159 ALA 156 119.678 -169.055 0.743 144.563 -80.436 PHE 157 146.947 -138.502 2.299 142.347 -150.499 SER 158 128.586 -176.046 1.150 123.788 -78.072 ASN 159 130.177 -160.839 1.684 129.596 -155.534 D 160 94.326 -117.586 0.000 0.000 0.000 Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Virtual-chain energies: EVDW= -6.461860E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 7.180747E+02 WEIGHT= 1.431780D+00 (SC-p) EES= -2.097512E+02 WEIGHT= 4.150100D-01 (p-p) EBE= -2.038943E+02 WEIGHT= 3.779000D-01 (bending) ESC= 3.687843E+02 WEIGHT= 1.288000D-01 (SC local) ETORS= 5.164121E+01 WEIGHT= 1.987840D+00 (torsional) ETORSD= 1.524644E+01 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -1.043179E+02 WEIGHT= 2.505260D+00 (multi-body) ECORR5= -4.717941E+01 WEIGHT= 2.387300D-01 (multi-body) ECORR6= -3.752162E+02 WEIGHT= 7.632700D-01 (multi-body) EELLO= -1.236333E+02 WEIGHT= 2.976870D+00 (electrostatic-local) ETURN3= 1.843573E+01 WEIGHT= 9.261000D-02 (turns, 3rd order) ETURN4= -5.868441E+00 WEIGHT= 7.917100D-01 (turns, 4th order) ETURN6= 1.961631E+00 WEIGHT= 1.074000D-02 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -5.619636E+02 (total) PP contact map: 1 MET 2 MET 15 2 MET 2 LEU 16 3 GLU 3 SER 14 4 GLU 3 MET 15 5 GLU 3 LEU 16 6 SER 4 PHE 13 7 SER 4 SER 14 8 SER 4 MET 15 9 LEU 5 GLU 12 10 LEU 5 PHE 13 11 LEU 5 SER 14 12 THR 6 ASP 11 13 THR 6 GLU 12 14 THR 6 PHE 13 15 GLN 7 ILE 9 16 GLN 7 PRO 10 17 GLN 7 ASP 11 18 GLN 7 GLU 12 19 TYR 8 PRO 10 20 TYR 8 ASP 11 21 ILE 9 ASP 11 22 ASP 11 LEU 26 23 ASP 11 LEU 27 24 GLU 12 ILE 25 25 GLU 12 LEU 26 26 GLU 12 LEU 27 27 PHE 13 GLU 24 28 PHE 13 ILE 25 29 PHE 13 LEU 26 30 SER 14 ALA 23 31 SER 14 GLU 24 32 SER 14 ILE 25 33 MET 15 PHE 22 34 MET 15 ALA 23 35 MET 15 GLU 24 36 LEU 16 LYS 21 37 LEU 16 PHE 22 38 LEU 16 ALA 23 39 ARG 17 GLY 19 40 ARG 17 LYS 20 41 ARG 17 LYS 21 42 ARG 17 PHE 22 43 PHE 18 LYS 20 44 PHE 18 LYS 21 45 GLY 19 LYS 21 46 ALA 23 TYR 38 47 ALA 23 LEU 39 48 GLU 24 VAL 37 49 GLU 24 TYR 38 50 GLU 24 LEU 39 51 ILE 25 MET 36 52 ILE 25 VAL 37 53 ILE 25 TYR 38 54 LEU 26 ILE 35 55 LEU 26 MET 36 56 LEU 26 VAL 37 57 LEU 27 ALA 34 58 LEU 27 ILE 35 59 LEU 27 MET 36 60 LYS 28 LYS 33 61 LYS 28 ALA 34 62 LYS 28 ILE 35 63 LEU 29 THR 31 64 LEU 29 GLU 32 65 LEU 29 LYS 33 66 LEU 29 ALA 34 67 HIS 30 GLU 32 68 HIS 30 LYS 33 69 THR 31 LYS 33 70 ASN 40 ASP 42 71 LEU 43 ALA 45 72 GLY 44 GLY 46 73 ALA 45 LYS 47 74 ALA 45 THR 48 75 GLY 46 THR 48 76 LYS 47 THR 49 77 THR 48 LEU 50 78 THR 49 THR 51 79 LEU 50 ARG 52 80 LEU 50 GLY 53 81 THR 51 GLY 53 82 GLY 53 LEU 55 83 MET 54 GLN 56 84 LEU 55 GLY 57 85 LEU 55 ILE 58 86 GLN 56 ILE 58 87 GLY 57 GLY 59 88 ILE 58 HIS 60 89 GLY 59 GLN 61 90 HIS 60 GLY 62 91 HIS 60 ASN 63 92 GLN 61 ASN 63 93 GLY 62 VAL 64 94 VAL 64 SER 66 95 LYS 65 PRO 67 96 SER 66 THR 68 97 SER 66 TYR 69 98 PRO 67 TYR 69 99 PRO 67 THR 70 100 THR 68 THR 70 101 THR 68 LEU 71 102 TYR 69 LEU 71 103 TYR 69 VAL 72 104 THR 70 VAL 72 105 LEU 71 GLU 73 106 VAL 72 GLU 74 107 GLU 74 TYR 83 108 GLU 74 HIS 84 109 TYR 75 ILE 82 110 TYR 75 TYR 83 111 TYR 75 HIS 84 112 ASN 76 MET 81 113 ASN 76 ILE 82 114 ASN 76 TYR 83 115 ILE 77 GLY 79 116 ILE 77 LYS 80 117 ILE 77 MET 81 118 ILE 77 ILE 82 119 ALA 78 LYS 80 120 ALA 78 MET 81 121 GLY 79 MET 81 122 MET 81 TYR 134 123 MET 81 TYR 135 124 MET 81 ASP 136 125 ILE 82 ASP 133 126 ILE 82 TYR 134 127 ILE 82 TYR 135 128 TYR 83 ILE 132 129 TYR 83 ASP 133 130 TYR 83 TYR 134 131 HIS 84 ASN 131 132 HIS 84 ILE 132 133 HIS 84 ASP 133 134 PHE 85 VAL 130 135 PHE 85 ASN 131 136 PHE 85 ILE 132 137 ASP 86 TYR 88 138 ASP 86 ARG 89 139 ASP 86 VAL 130 140 ASP 86 ASN 131 141 LEU 87 ARG 89 142 LEU 87 LEU 90 143 TYR 88 LEU 90 144 ARG 89 ALA 91 145 ARG 89 ASP 92 146 LEU 90 ASP 92 147 ALA 91 PRO 93 148 PRO 93 GLU 95 149 GLU 94 LEU 96 150 LEU 96 PHE 98 151 GLU 97 MET 99 152 PHE 98 GLY 100 153 ILE 101 GLU 114 154 ILE 101 TRP 115 155 ILE 101 SER 116 156 ARG 102 ILE 113 157 ARG 102 GLU 114 158 ARG 102 TRP 115 159 ASP 103 LEU 112 160 ASP 103 ILE 113 161 ASP 103 GLU 114 162 TYR 104 CYS 111 163 TYR 104 LEU 112 164 TYR 104 ILE 113 165 PHE 105 ILE 110 166 PHE 105 CYS 111 167 PHE 105 LEU 112 168 ASN 106 ASP 108 169 ASN 106 SER 109 170 ASN 106 ILE 110 171 ASN 106 CYS 111 172 THR 107 SER 109 173 THR 107 ILE 110 174 ASP 108 ILE 110 175 GLU 114 GLY 121 176 TRP 115 GLU 117 177 TRP 115 GLN 120 178 TRP 115 GLY 121 179 SER 116 LYS 118 180 SER 116 GLY 119 181 SER 116 GLN 120 182 GLU 117 GLY 119 183 LYS 118 GLN 120 184 GLY 121 LEU 123 185 ILE 122 PRO 124 186 LEU 123 GLU 125 187 ALA 126 THR 147 188 ALA 126 ASN 148 189 ASP 127 GLN 146 190 ASP 127 THR 147 191 ASP 127 ASN 148 192 ILE 128 ALA 145 193 ILE 128 GLN 146 194 ILE 128 THR 147 195 LEU 129 ILE 144 196 LEU 129 ALA 145 197 LEU 129 GLN 146 198 VAL 130 LEU 143 199 VAL 130 ILE 144 200 VAL 130 ALA 145 201 ASN 131 GLU 142 202 ASN 131 LEU 143 203 ASN 131 ILE 144 204 ILE 132 ILE 141 205 ILE 132 GLU 142 206 ILE 132 LEU 143 207 ASP 133 ASN 140 208 ASP 133 ILE 141 209 ASP 133 GLU 142 210 TYR 134 ARG 139 211 TYR 134 ASN 140 212 TYR 134 ILE 141 213 TYR 135 ASP 137 214 TYR 135 ALA 138 215 TYR 135 ARG 139 216 TYR 135 ASN 140 217 ASP 136 ALA 138 218 ASP 136 ARG 139 219 ASP 137 ARG 139 220 ASN 140 SER 158 221 ILE 141 ALA 156 222 ILE 141 PHE 157 223 ILE 141 SER 158 224 GLU 142 SER 155 225 GLU 142 ALA 156 226 GLU 142 PHE 157 227 LEU 143 ILE 154 228 LEU 143 SER 155 229 LEU 143 ALA 156 230 ILE 144 ILE 153 231 ILE 144 ILE 154 232 ILE 144 SER 155 233 ALA 145 ASN 152 234 ALA 145 ILE 153 235 ALA 145 ILE 154 236 GLN 146 LYS 151 237 GLN 146 ASN 152 238 GLN 146 ILE 153 239 THR 147 LEU 149 240 THR 147 GLY 150 241 THR 147 LYS 151 242 THR 147 ASN 152 243 ASN 148 GLY 150 244 ASN 148 LYS 151 245 LEU 149 LYS 151 Hairpins: MET 2 GLU 3 SER 4 LEU 5 THR 6 GLN 7 TYR 8 LEU 16 MET 15 SER 14 PHE 13 GLU 12 ASP 11 PRO 10 ASP 11 GLU 12 PHE 13 SER 14 MET 15 LEU 16 ARG 17 PHE 18 LEU 27 LEU 26 ILE 25 GLU 24 ALA 23 PHE 22 LYS 21 LYS 20 ALA 23 GLU 24 ILE 25 LEU 26 LEU 27 LYS 28 LEU 29 HIS 30 LEU 39 TYR 38 VAL 37 MET 36 ILE 35 ALA 34 LYS 33 GLU 32 GLU 74 TYR 75 ASN 76 ILE 77 ALA 78 HIS 84 TYR 83 ILE 82 MET 81 LYS 80 ILE101 ARG102 ASP103 TYR104 PHE105 ASN106 THR107 TRP115 GLU114 ILE113 LEU112 CYS111 ILE110 SER109 TRP115 SER116 GLU117 GLY121 GLN120 GLY119 ALA126 ASP127 ILE128 LEU129 VAL130 ASN131 ILE132 ASP133 TYR134 TYR135 ASP136 ASN148 THR147 GLN146 ALA145 ILE144 LEU143 GLU142 ILE141 ASN140 ARG139 ALA138 ASN140 ILE141 GLU142 LEU143 ILE144 ALA145 GLN146 THR147 ASN148 SER158 PHE157 ALA156 SER155 ILE154 ILE153 ASN152 LYS151 GLY150 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: -154.220819213252 VDW energy between peptide-group centers: -53.8037894018518 Electrostatic contacts before pruning: 1 MET 2 LEU 16 -0.62632 2 GLU 3 MET 15 -1.49352 3 SER 4 SER 14 -2.19415 4 LEU 5 PHE 13 -1.97885 5 THR 6 GLU 12 -1.77899 6 GLN 7 ASP 11 -0.83996 7 ASP 11 LEU 26 -0.30128 8 ASP 11 LEU 27 -0.84678 9 GLU 12 LEU 26 -1.82267 10 PHE 13 GLU 24 -0.32788 11 PHE 13 ILE 25 -2.26889 12 PHE 13 LEU 26 -0.46622 13 SER 14 GLU 24 -2.44670 14 MET 15 ALA 23 -2.40088 15 LEU 16 PHE 22 -2.15055 16 ARG 17 LYS 21 -1.48667 17 PHE 18 LYS 20 -1.42369 18 ALA 23 LEU 39 -0.80182 19 GLU 24 TYR 38 -1.57782 20 ILE 25 MET 36 -0.39933 21 ILE 25 VAL 37 -2.15029 22 LEU 26 MET 36 -2.06513 23 LEU 27 ALA 34 -0.36504 24 LEU 27 ILE 35 -2.20257 25 LYS 28 ALA 34 -1.90961 26 LEU 29 LYS 33 -1.43307 27 HIS 30 GLU 32 -1.53834 28 ASN 40 ASP 42 -0.62718 29 LEU 43 ALA 45 -0.74200 30 ALA 45 LYS 47 -0.66192 31 GLY 46 THR 48 -0.72215 32 THR 48 LEU 50 -0.64790 33 LEU 50 ARG 52 -0.76379 34 LEU 55 GLY 57 -0.74906 35 GLN 61 ASN 63 -0.75066 36 VAL 64 SER 66 -0.62083 37 PRO 67 TYR 69 -0.75916 38 THR 68 THR 70 -0.80283 39 TYR 69 LEU 71 -0.98256 40 THR 70 VAL 72 -0.53134 41 VAL 72 GLU 74 -0.66593 42 GLU 74 HIS 84 -0.31325 43 TYR 75 TYR 83 -1.40368 44 ASN 76 ILE 82 -1.60273 45 ILE 77 MET 81 -1.33865 46 ALA 78 LYS 80 -1.49773 47 MET 81 TYR 135 -0.89427 48 ILE 82 TYR 134 -1.58863 49 TYR 83 ASP 133 -1.85933 50 HIS 84 ILE 132 -1.77427 51 PHE 85 ASN 131 -1.31328 52 ASP 86 VAL 130 -0.36407 53 LEU 87 ARG 89 -0.87447 54 TYR 88 LEU 90 -0.82712 55 LEU 90 ASP 92 -0.71966 56 PHE 98 GLY 100 -0.50137 57 ILE 101 GLU 114 -0.47212 58 ILE 101 TRP 115 -0.85802 59 ARG 102 GLU 114 -1.45011 60 ASP 103 LEU 112 -0.44955 61 ASP 103 ILE 113 -1.92896 62 ASP 103 GLU 114 -0.35750 63 TYR 104 LEU 112 -1.89303 64 PHE 105 CYS 111 -1.71971 65 ASN 106 ILE 110 -1.36964 66 THR 107 SER 109 -1.73000 67 TRP 115 GLY 121 -0.30727 68 GLU 117 GLY 119 -0.78895 69 LEU 123 GLU 125 -1.00958 70 ALA 126 ASN 148 -0.35876 71 ASP 127 THR 147 -1.28599 72 ILE 128 GLN 146 -1.75756 73 LEU 129 ALA 145 -1.97436 74 VAL 130 ILE 144 -2.11664 75 ASN 131 LEU 143 -1.96501 76 ASN 131 ILE 144 -0.45369 77 ILE 132 GLU 142 -2.01051 78 ASP 133 ILE 141 -2.09214 79 ASP 133 GLU 142 -0.41164 80 TYR 134 ASN 140 -1.89632 81 TYR 135 ARG 139 -1.39487 82 ASP 136 ALA 138 -1.47446 83 ILE 141 PHE 157 -0.83356 84 GLU 142 ALA 156 -1.37672 85 LEU 143 ILE 154 -0.40292 86 LEU 143 SER 155 -1.77647 87 ILE 144 ILE 154 -1.95338 88 ALA 145 ILE 153 -2.11022 89 GLN 146 ASN 152 -1.81412 90 THR 147 LYS 151 -1.36078 91 ASN 148 GLY 150 -1.38017 Electrostatic contacts after pruning: 1 MET 2 LEU 16 -0.62632 2 GLU 3 MET 15 -1.49352 3 SER 4 SER 14 -2.19415 4 LEU 5 PHE 13 -1.97885 5 THR 6 GLU 12 -1.77899 6 GLN 7 ASP 11 -0.83996 7 ASP 11 LEU 27 -0.84678 8 GLU 12 LEU 26 -1.82267 9 PHE 13 ILE 25 -2.26889 10 SER 14 GLU 24 -2.44670 11 MET 15 ALA 23 -2.40088 12 LEU 16 PHE 22 -2.15055 13 ARG 17 LYS 21 -1.48667 14 PHE 18 LYS 20 -1.42369 15 ALA 23 LEU 39 -0.80182 16 GLU 24 TYR 38 -1.57782 17 ILE 25 VAL 37 -2.15029 18 LEU 26 MET 36 -2.06513 19 LEU 27 ILE 35 -2.20257 20 LYS 28 ALA 34 -1.90961 21 LEU 29 LYS 33 -1.43307 22 HIS 30 GLU 32 -1.53834 23 ASN 40 ASP 42 -0.62718 24 LEU 43 ALA 45 -0.74200 25 ALA 45 LYS 47 -0.66192 26 GLY 46 THR 48 -0.72215 27 THR 48 LEU 50 -0.64790 28 LEU 50 ARG 52 -0.76379 29 LEU 55 GLY 57 -0.74906 30 GLN 61 ASN 63 -0.75066 31 VAL 64 SER 66 -0.62083 32 PRO 67 TYR 69 -0.75916 33 THR 68 THR 70 -0.80283 34 TYR 69 LEU 71 -0.98256 35 THR 70 VAL 72 -0.53134 36 VAL 72 GLU 74 -0.66593 37 GLU 74 HIS 84 -0.31325 38 TYR 75 TYR 83 -1.40368 39 ASN 76 ILE 82 -1.60273 40 ILE 77 MET 81 -1.33865 41 ALA 78 LYS 80 -1.49773 42 MET 81 TYR 135 -0.89427 43 ILE 82 TYR 134 -1.58863 44 TYR 83 ASP 133 -1.85933 45 HIS 84 ILE 132 -1.77427 46 PHE 85 ASN 131 -1.31328 47 ASP 86 VAL 130 -0.36407 48 LEU 87 ARG 89 -0.87447 49 TYR 88 LEU 90 -0.82712 50 LEU 90 ASP 92 -0.71966 51 PHE 98 GLY 100 -0.50137 52 ILE 101 TRP 115 -0.85802 53 ARG 102 GLU 114 -1.45011 54 ASP 103 ILE 113 -1.92896 55 TYR 104 LEU 112 -1.89303 56 PHE 105 CYS 111 -1.71971 57 ASN 106 ILE 110 -1.36964 58 THR 107 SER 109 -1.73000 59 TRP 115 GLY 121 -0.30727 60 GLU 117 GLY 119 -0.78895 61 LEU 123 GLU 125 -1.00958 62 ALA 126 ASN 148 -0.35876 63 ASP 127 THR 147 -1.28599 64 ILE 128 GLN 146 -1.75756 65 LEU 129 ALA 145 -1.97436 66 VAL 130 ILE 144 -2.11664 67 ASN 131 LEU 143 -1.96501 68 ILE 132 GLU 142 -2.01051 69 ASP 133 ILE 141 -2.09214 70 TYR 134 ASN 140 -1.89632 71 TYR 135 ARG 139 -1.39487 72 ASP 136 ALA 138 -1.47446 73 ILE 141 PHE 157 -0.83356 74 GLU 142 ALA 156 -1.37672 75 LEU 143 SER 155 -1.77647 76 ILE 144 ILE 154 -1.95338 77 ALA 145 ILE 153 -2.11022 78 GLN 146 ASN 152 -1.81412 79 THR 147 LYS 151 -1.36078 80 ASN 148 GLY 150 -1.38017 antiparallel beta 1 1 7 16 10 antiparallel beta 2 10 18 27 19 antiparallel beta 3 22 30 39 31 antiparallel beta 4 73 78 84 79 antiparallel beta 5 80 86 135 129 antiparallel beta 6 100 107 115 108 antiparallel beta 7 125 136 148 137 antiparallel beta 8 140 148 157 149 UNRES seq: beta 2 8 17 11 beta 11 19 28 20 beta 23 31 40 32 beta 74 79 85 80 beta 81 87 136 130 beta 101 108 116 109 beta 126 137 149 138 beta 141 149 158 150 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation PP contact map: 1 MET 2 MET 15 2 MET 2 LEU 16 3 GLU 3 SER 14 4 GLU 3 MET 15 5 GLU 3 LEU 16 6 SER 4 PHE 13 7 SER 4 SER 14 8 SER 4 MET 15 9 LEU 5 GLU 12 10 LEU 5 PHE 13 11 LEU 5 SER 14 12 THR 6 ASP 11 13 THR 6 GLU 12 14 THR 6 PHE 13 15 GLN 7 ILE 9 16 GLN 7 PRO 10 17 GLN 7 ASP 11 18 GLN 7 GLU 12 19 TYR 8 PRO 10 20 TYR 8 ASP 11 21 ILE 9 ASP 11 22 ASP 11 LEU 26 23 ASP 11 LEU 27 24 GLU 12 ILE 25 25 GLU 12 LEU 26 26 GLU 12 LEU 27 27 PHE 13 GLU 24 28 PHE 13 ILE 25 29 PHE 13 LEU 26 30 SER 14 ALA 23 31 SER 14 GLU 24 32 SER 14 ILE 25 33 MET 15 PHE 22 34 MET 15 ALA 23 35 MET 15 GLU 24 36 LEU 16 LYS 21 37 LEU 16 PHE 22 38 LEU 16 ALA 23 39 ARG 17 GLY 19 40 ARG 17 LYS 20 41 ARG 17 LYS 21 42 ARG 17 PHE 22 43 PHE 18 LYS 20 44 PHE 18 LYS 21 45 GLY 19 LYS 21 46 ALA 23 TYR 38 47 ALA 23 LEU 39 48 GLU 24 VAL 37 49 GLU 24 TYR 38 50 GLU 24 LEU 39 51 ILE 25 MET 36 52 ILE 25 VAL 37 53 ILE 25 TYR 38 54 LEU 26 ILE 35 55 LEU 26 MET 36 56 LEU 26 VAL 37 57 LEU 27 ALA 34 58 LEU 27 ILE 35 59 LEU 27 MET 36 60 LYS 28 LYS 33 61 LYS 28 ALA 34 62 LYS 28 ILE 35 63 LEU 29 THR 31 64 LEU 29 GLU 32 65 LEU 29 LYS 33 66 LEU 29 ALA 34 67 HIS 30 GLU 32 68 HIS 30 LYS 33 69 THR 31 LYS 33 70 ASN 40 ASP 42 71 LEU 43 ALA 45 72 GLY 44 GLY 46 73 ALA 45 LYS 47 74 ALA 45 THR 48 75 GLY 46 THR 48 76 LYS 47 THR 49 77 THR 48 LEU 50 78 THR 49 THR 51 79 LEU 50 ARG 52 80 LEU 50 GLY 53 81 THR 51 GLY 53 82 GLY 53 LEU 55 83 MET 54 GLN 56 84 LEU 55 GLY 57 85 LEU 55 ILE 58 86 GLN 56 ILE 58 87 GLY 57 GLY 59 88 ILE 58 HIS 60 89 GLY 59 GLN 61 90 HIS 60 GLY 62 91 HIS 60 ASN 63 92 GLN 61 ASN 63 93 GLY 62 VAL 64 94 VAL 64 SER 66 95 LYS 65 PRO 67 96 SER 66 THR 68 97 SER 66 TYR 69 98 PRO 67 TYR 69 99 PRO 67 THR 70 100 THR 68 THR 70 101 THR 68 LEU 71 102 TYR 69 LEU 71 103 TYR 69 VAL 72 104 THR 70 VAL 72 105 LEU 71 GLU 73 106 VAL 72 GLU 74 107 GLU 74 TYR 83 108 GLU 74 HIS 84 109 TYR 75 ILE 82 110 TYR 75 TYR 83 111 TYR 75 HIS 84 112 ASN 76 MET 81 113 ASN 76 ILE 82 114 ASN 76 TYR 83 115 ILE 77 GLY 79 116 ILE 77 LYS 80 117 ILE 77 MET 81 118 ILE 77 ILE 82 119 ALA 78 LYS 80 120 ALA 78 MET 81 121 GLY 79 MET 81 122 MET 81 TYR 134 123 MET 81 TYR 135 124 MET 81 ASP 136 125 ILE 82 ASP 133 126 ILE 82 TYR 134 127 ILE 82 TYR 135 128 TYR 83 ILE 132 129 TYR 83 ASP 133 130 TYR 83 TYR 134 131 HIS 84 ASN 131 132 HIS 84 ILE 132 133 HIS 84 ASP 133 134 PHE 85 VAL 130 135 PHE 85 ASN 131 136 PHE 85 ILE 132 137 ASP 86 TYR 88 138 ASP 86 ARG 89 139 ASP 86 VAL 130 140 ASP 86 ASN 131 141 LEU 87 ARG 89 142 LEU 87 LEU 90 143 TYR 88 LEU 90 144 ARG 89 ALA 91 145 ARG 89 ASP 92 146 LEU 90 ASP 92 147 ALA 91 PRO 93 148 PRO 93 GLU 95 149 GLU 94 LEU 96 150 LEU 96 PHE 98 151 GLU 97 MET 99 152 PHE 98 GLY 100 153 ILE 101 GLU 114 154 ILE 101 TRP 115 155 ILE 101 SER 116 156 ARG 102 ILE 113 157 ARG 102 GLU 114 158 ARG 102 TRP 115 159 ASP 103 LEU 112 160 ASP 103 ILE 113 161 ASP 103 GLU 114 162 TYR 104 CYS 111 163 TYR 104 LEU 112 164 TYR 104 ILE 113 165 PHE 105 ILE 110 166 PHE 105 CYS 111 167 PHE 105 LEU 112 168 ASN 106 ASP 108 169 ASN 106 SER 109 170 ASN 106 ILE 110 171 ASN 106 CYS 111 172 THR 107 SER 109 173 THR 107 ILE 110 174 ASP 108 ILE 110 175 GLU 114 GLY 121 176 TRP 115 GLU 117 177 TRP 115 GLN 120 178 TRP 115 GLY 121 179 SER 116 LYS 118 180 SER 116 GLY 119 181 SER 116 GLN 120 182 GLU 117 GLY 119 183 LYS 118 GLN 120 184 GLY 121 LEU 123 185 ILE 122 PRO 124 186 LEU 123 GLU 125 187 ALA 126 THR 147 188 ALA 126 ASN 148 189 ASP 127 GLN 146 190 ASP 127 THR 147 191 ASP 127 ASN 148 192 ILE 128 ALA 145 193 ILE 128 GLN 146 194 ILE 128 THR 147 195 LEU 129 ILE 144 196 LEU 129 ALA 145 197 LEU 129 GLN 146 198 VAL 130 LEU 143 199 VAL 130 ILE 144 200 VAL 130 ALA 145 201 ASN 131 GLU 142 202 ASN 131 LEU 143 203 ASN 131 ILE 144 204 ILE 132 ILE 141 205 ILE 132 GLU 142 206 ILE 132 LEU 143 207 ASP 133 ASN 140 208 ASP 133 ILE 141 209 ASP 133 GLU 142 210 TYR 134 ARG 139 211 TYR 134 ASN 140 212 TYR 134 ILE 141 213 TYR 135 ASP 137 214 TYR 135 ALA 138 215 TYR 135 ARG 139 216 TYR 135 ASN 140 217 ASP 136 ALA 138 218 ASP 136 ARG 139 219 ASP 137 ARG 139 220 ASN 140 SER 158 221 ILE 141 ALA 156 222 ILE 141 PHE 157 223 ILE 141 SER 158 224 GLU 142 SER 155 225 GLU 142 ALA 156 226 GLU 142 PHE 157 227 LEU 143 ILE 154 228 LEU 143 SER 155 229 LEU 143 ALA 156 230 ILE 144 ILE 153 231 ILE 144 ILE 154 232 ILE 144 SER 155 233 ALA 145 ASN 152 234 ALA 145 ILE 153 235 ALA 145 ILE 154 236 GLN 146 LYS 151 237 GLN 146 ASN 152 238 GLN 146 ILE 153 239 THR 147 LEU 149 240 THR 147 GLY 150 241 THR 147 LYS 151 242 THR 147 ASN 152 243 ASN 148 GLY 150 244 ASN 148 LYS 151 245 LEU 149 LYS 151 Hairpins: MET 2 GLU 3 SER 4 LEU 5 THR 6 GLN 7 TYR 8 LEU 16 MET 15 SER 14 PHE 13 GLU 12 ASP 11 PRO 10 ASP 11 GLU 12 PHE 13 SER 14 MET 15 LEU 16 ARG 17 PHE 18 LEU 27 LEU 26 ILE 25 GLU 24 ALA 23 PHE 22 LYS 21 LYS 20 ALA 23 GLU 24 ILE 25 LEU 26 LEU 27 LYS 28 LEU 29 HIS 30 LEU 39 TYR 38 VAL 37 MET 36 ILE 35 ALA 34 LYS 33 GLU 32 GLU 74 TYR 75 ASN 76 ILE 77 ALA 78 HIS 84 TYR 83 ILE 82 MET 81 LYS 80 ILE101 ARG102 ASP103 TYR104 PHE105 ASN106 THR107 TRP115 GLU114 ILE113 LEU112 CYS111 ILE110 SER109 TRP115 SER116 GLU117 GLY121 GLN120 GLY119 ALA126 ASP127 ILE128 LEU129 VAL130 ASN131 ILE132 ASP133 TYR134 TYR135 ASP136 ASN148 THR147 GLN146 ALA145 ILE144 LEU143 GLU142 ILE141 ASN140 ARG139 ALA138 ASN140 ILE141 GLU142 LEU143 ILE144 ALA145 GLN146 THR147 ASN148 SER158 PHE157 ALA156 SER155 ILE154 ILE153 ASN152 LYS151 GLY150 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: -154.216331597244 VDW energy between peptide-group centers: -53.8059330009816 Electrostatic contacts before pruning: 1 MET 2 LEU 16 -0.62673 2 GLU 3 MET 15 -1.49365 3 SER 4 SER 14 -2.19393 4 LEU 5 PHE 13 -1.97882 5 THR 6 GLU 12 -1.77895 6 GLN 7 ASP 11 -0.84002 7 ASP 11 LEU 26 -0.30125 8 ASP 11 LEU 27 -0.84650 9 GLU 12 LEU 26 -1.82250 10 PHE 13 GLU 24 -0.32772 11 PHE 13 ILE 25 -2.26866 12 PHE 13 LEU 26 -0.46612 13 SER 14 GLU 24 -2.44673 14 MET 15 ALA 23 -2.40062 15 LEU 16 PHE 22 -2.14997 16 ARG 17 LYS 21 -1.48622 17 PHE 18 LYS 20 -1.42343 18 ALA 23 LEU 39 -0.80232 19 GLU 24 TYR 38 -1.57844 20 ILE 25 MET 36 -0.39938 21 ILE 25 VAL 37 -2.15046 22 LEU 26 MET 36 -2.06539 23 LEU 27 ALA 34 -0.36510 24 LEU 27 ILE 35 -2.20306 25 LYS 28 ALA 34 -1.90977 26 LEU 29 LYS 33 -1.43300 27 HIS 30 GLU 32 -1.53829 28 ASN 40 ASP 42 -0.62716 29 LEU 43 ALA 45 -0.74190 30 ALA 45 LYS 47 -0.66199 31 GLY 46 THR 48 -0.72204 32 THR 48 LEU 50 -0.64797 33 LEU 50 ARG 52 -0.76374 34 LEU 55 GLY 57 -0.74905 35 GLN 61 ASN 63 -0.75065 36 VAL 64 SER 66 -0.62073 37 PRO 67 TYR 69 -0.75918 38 THR 68 THR 70 -0.80284 39 TYR 69 LEU 71 -0.98256 40 THR 70 VAL 72 -0.53144 41 VAL 72 GLU 74 -0.66604 42 GLU 74 HIS 84 -0.31327 43 TYR 75 TYR 83 -1.40369 44 ASN 76 ILE 82 -1.60272 45 ILE 77 MET 81 -1.33858 46 ALA 78 LYS 80 -1.49767 47 MET 81 TYR 135 -0.89407 48 ILE 82 TYR 134 -1.58803 49 TYR 83 ASP 133 -1.85882 50 HIS 84 ILE 132 -1.77396 51 PHE 85 ASN 131 -1.31328 52 ASP 86 VAL 130 -0.36413 53 LEU 87 ARG 89 -0.87422 54 TYR 88 LEU 90 -0.82680 55 LEU 90 ASP 92 -0.71967 56 PHE 98 GLY 100 -0.50137 57 ILE 101 GLU 114 -0.47200 58 ILE 101 TRP 115 -0.85784 59 ARG 102 GLU 114 -1.44992 60 ASP 103 LEU 112 -0.44944 61 ASP 103 ILE 113 -1.92888 62 ASP 103 GLU 114 -0.35755 63 TYR 104 LEU 112 -1.89276 64 PHE 105 CYS 111 -1.71931 65 ASN 106 ILE 110 -1.36944 66 THR 107 SER 109 -1.72994 67 TRP 115 GLY 121 -0.30731 68 GLU 117 GLY 119 -0.78901 69 LEU 123 GLU 125 -1.00949 70 ALA 126 ASN 148 -0.35876 71 ASP 127 THR 147 -1.28578 72 ILE 128 GLN 146 -1.75729 73 LEU 129 ALA 145 -1.97407 74 VAL 130 ILE 144 -2.11658 75 ASN 131 LEU 143 -1.96509 76 ASN 131 ILE 144 -0.45369 77 ILE 132 GLU 142 -2.01078 78 ASP 133 ILE 141 -2.09239 79 ASP 133 GLU 142 -0.41169 80 TYR 134 ASN 140 -1.89647 81 TYR 135 ARG 139 -1.39507 82 ASP 136 ALA 138 -1.47459 83 ILE 141 PHE 157 -0.83323 84 GLU 142 ALA 156 -1.37633 85 LEU 143 ILE 154 -0.40289 86 LEU 143 SER 155 -1.77638 87 ILE 144 ILE 154 -1.95346 88 ALA 145 ILE 153 -2.11055 89 GLN 146 ASN 152 -1.81439 90 THR 147 LYS 151 -1.36081 91 ASN 148 GLY 150 -1.38013 Electrostatic contacts after pruning: 1 MET 2 LEU 16 -0.62673 2 GLU 3 MET 15 -1.49365 3 SER 4 SER 14 -2.19393 4 LEU 5 PHE 13 -1.97882 5 THR 6 GLU 12 -1.77895 6 GLN 7 ASP 11 -0.84002 7 ASP 11 LEU 27 -0.84650 8 GLU 12 LEU 26 -1.82250 9 PHE 13 ILE 25 -2.26866 10 SER 14 GLU 24 -2.44673 11 MET 15 ALA 23 -2.40062 12 LEU 16 PHE 22 -2.14997 13 ARG 17 LYS 21 -1.48622 14 PHE 18 LYS 20 -1.42343 15 ALA 23 LEU 39 -0.80232 16 GLU 24 TYR 38 -1.57844 17 ILE 25 VAL 37 -2.15046 18 LEU 26 MET 36 -2.06539 19 LEU 27 ILE 35 -2.20306 20 LYS 28 ALA 34 -1.90977 21 LEU 29 LYS 33 -1.43300 22 HIS 30 GLU 32 -1.53829 23 ASN 40 ASP 42 -0.62716 24 LEU 43 ALA 45 -0.74190 25 ALA 45 LYS 47 -0.66199 26 GLY 46 THR 48 -0.72204 27 THR 48 LEU 50 -0.64797 28 LEU 50 ARG 52 -0.76374 29 LEU 55 GLY 57 -0.74905 30 GLN 61 ASN 63 -0.75065 31 VAL 64 SER 66 -0.62073 32 PRO 67 TYR 69 -0.75918 33 THR 68 THR 70 -0.80284 34 TYR 69 LEU 71 -0.98256 35 THR 70 VAL 72 -0.53144 36 VAL 72 GLU 74 -0.66604 37 GLU 74 HIS 84 -0.31327 38 TYR 75 TYR 83 -1.40369 39 ASN 76 ILE 82 -1.60272 40 ILE 77 MET 81 -1.33858 41 ALA 78 LYS 80 -1.49767 42 MET 81 TYR 135 -0.89407 43 ILE 82 TYR 134 -1.58803 44 TYR 83 ASP 133 -1.85882 45 HIS 84 ILE 132 -1.77396 46 PHE 85 ASN 131 -1.31328 47 ASP 86 VAL 130 -0.36413 48 LEU 87 ARG 89 -0.87422 49 TYR 88 LEU 90 -0.82680 50 LEU 90 ASP 92 -0.71967 51 PHE 98 GLY 100 -0.50137 52 ILE 101 TRP 115 -0.85784 53 ARG 102 GLU 114 -1.44992 54 ASP 103 ILE 113 -1.92888 55 TYR 104 LEU 112 -1.89276 56 PHE 105 CYS 111 -1.71931 57 ASN 106 ILE 110 -1.36944 58 THR 107 SER 109 -1.72994 59 TRP 115 GLY 121 -0.30731 60 GLU 117 GLY 119 -0.78901 61 LEU 123 GLU 125 -1.00949 62 ALA 126 ASN 148 -0.35876 63 ASP 127 THR 147 -1.28578 64 ILE 128 GLN 146 -1.75729 65 LEU 129 ALA 145 -1.97407 66 VAL 130 ILE 144 -2.11658 67 ASN 131 LEU 143 -1.96509 68 ILE 132 GLU 142 -2.01078 69 ASP 133 ILE 141 -2.09239 70 TYR 134 ASN 140 -1.89647 71 TYR 135 ARG 139 -1.39507 72 ASP 136 ALA 138 -1.47459 73 ILE 141 PHE 157 -0.83323 74 GLU 142 ALA 156 -1.37633 75 LEU 143 SER 155 -1.77638 76 ILE 144 ILE 154 -1.95346 77 ALA 145 ILE 153 -2.11055 78 GLN 146 ASN 152 -1.81439 79 THR 147 LYS 151 -1.36081 80 ASN 148 GLY 150 -1.38013 antiparallel beta 1 1 7 16 10 antiparallel beta 2 10 18 27 19 antiparallel beta 3 22 30 39 31 antiparallel beta 4 73 78 84 79 antiparallel beta 5 80 86 135 129 antiparallel beta 6 100 107 115 108 antiparallel beta 7 125 136 148 137 antiparallel beta 8 140 148 157 149 UNRES seq: beta 2 8 17 11 beta 11 19 28 20 beta 23 31 40 32 beta 74 79 85 80 beta 81 87 136 130 beta 101 108 116 109 beta 126 137 149 138 beta 141 149 158 150 Virtual-chain energies: EVDW= -6.461829E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 7.180546E+02 WEIGHT= 1.431780D+00 (SC-p) EES= -2.097489E+02 WEIGHT= 4.150100D-01 (p-p) EBE= -2.038937E+02 WEIGHT= 3.779000D-01 (bending) ESC= 3.687850E+02 WEIGHT= 1.288000D-01 (SC local) ETORS= 5.164052E+01 WEIGHT= 1.987840D+00 (torsional) ETORSD= 1.524673E+01 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -1.043151E+02 WEIGHT= 2.505260D+00 (multi-body) ECORR5= -4.718099E+01 WEIGHT= 2.387300D-01 (multi-body) ECORR6= -3.752052E+02 WEIGHT= 7.632700D-01 (multi-body) EELLO= -1.236299E+02 WEIGHT= 2.976870D+00 (electrostatic-local) ETURN3= 1.843530E+01 WEIGHT= 9.261000D-02 (turns, 3rd order) ETURN4= -5.868131E+00 WEIGHT= 7.917100D-01 (turns, 4th order) ETURN6= 1.961841E+00 WEIGHT= 1.074000D-02 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -5.619638E+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 MET 2 0.000 0.000 2.142 121.866 -29.411 GLU 3 92.309 0.000 2.254 129.919 1.125 SER 4 123.706 173.232 1.150 130.009 -143.163 LEU 5 131.278 -164.474 1.939 162.869 -97.879 THR 6 134.755 -145.545 1.393 165.797 1.769 GLN 7 134.109 -177.006 2.240 132.571 -6.573 TYR 8 128.095 -143.479 2.484 131.552 -132.130 ILE 9 116.560 -179.930 1.776 121.282 -95.911 PRO 10 93.433 -102.314 1.345 100.139 -95.039 ASP 11 98.114 31.607 1.709 154.796 -10.495 GLU 12 146.325 17.158 2.254 147.449 4.767 PHE 13 118.033 -117.269 2.299 136.731 -17.690 SER 14 117.683 -148.522 1.150 141.640 -159.746 MET 15 118.457 -161.662 2.142 173.788 -86.100 LEU 16 127.084 -156.057 1.939 164.177 -135.434 ARG 17 137.565 -163.987 3.020 136.217 -28.067 PHE 18 134.891 -141.693 2.299 138.580 -130.518 GLY 19 130.768 -174.900 0.000 158.459 -118.772 LYS 20 93.454 -71.359 2.541 138.180 -68.924 LYS 21 94.936 -11.035 2.541 169.886 -53.786 PHE 22 137.571 80.505 2.299 153.919 19.757 ALA 23 128.940 -148.659 0.743 176.405 -83.906 GLU 24 137.715 -163.696 2.254 135.723 -175.613 ILE 25 137.298 -136.301 1.776 170.554 142.046 LEU 26 123.279 -168.643 1.939 166.794 -16.612 LEU 27 113.477 -149.422 1.939 160.040 -20.663 LYS 28 122.719 -153.265 2.541 155.121 -97.074 LEU 29 134.710 -166.563 1.939 176.418 -162.729 HIS 30 141.546 -130.256 2.113 163.470 -172.704 THR 31 121.243 -179.408 1.393 141.687 -75.170 GLU 32 92.848 -88.104 2.254 125.492 -102.870 LYS 33 94.486 4.389 2.541 146.000 -56.560 ALA 34 133.756 77.387 0.743 146.797 -75.358 ILE 35 116.564 -159.496 1.776 161.790 -106.276 MET 36 133.023 -163.991 2.142 148.082 -66.184 VAL 37 139.135 -132.783 1.410 167.055 -157.593 TYR 38 127.716 -175.398 2.484 155.729 -16.791 LEU 39 145.276 -131.983 1.939 137.150 -149.322 ASN 40 114.293 -172.633 1.684 126.021 -85.875 GLY 41 153.827 163.124 0.000 0.000 0.000 ASP 42 110.430 -164.799 1.709 103.787 -82.780 LEU 43 95.934 -6.636 1.939 173.034 -146.596 GLY 44 132.458 120.754 0.000 0.000 0.000 ALA 45 94.844 145.220 0.743 129.795 -76.416 GLY 46 92.072 58.149 0.000 0.000 0.000 LYS 47 93.396 88.042 2.541 168.426 171.519 THR 48 91.724 66.168 1.393 116.263 -103.356 THR 49 92.917 63.339 1.393 142.275 -73.412 LEU 50 93.435 93.749 1.939 151.224 -5.097 THR 51 92.184 66.242 1.393 123.679 -117.385 ARG 52 91.986 104.268 3.020 62.278 -84.531 GLY 53 105.421 31.132 0.000 0.000 0.000 MET 54 131.988 -68.888 2.142 165.290 -118.895 LEU 55 115.917 -167.289 1.939 138.042 -26.072 GLN 56 94.407 58.922 2.240 122.415 155.116 GLY 57 90.913 -136.538 0.000 0.000 0.000 ILE 58 92.663 63.596 1.776 119.677 -85.539 GLY 59 94.128 78.679 0.000 0.000 0.000 HIS 60 96.473 74.978 2.113 93.574 -93.209 GLN 61 111.359 45.957 2.240 136.202 135.822 GLY 62 93.841 -178.130 0.000 0.000 0.000 ASN 63 96.353 72.798 1.684 119.941 -83.472 VAL 64 97.277 43.810 1.410 149.833 -109.633 LYS 65 139.394 63.144 2.541 120.469 -113.189 SER 66 95.996 -173.834 1.150 119.589 -72.479 PRO 67 110.788 -1.290 1.345 103.536 -97.725 THR 68 93.524 -152.661 1.393 141.994 -71.358 TYR 69 90.759 82.455 2.484 82.102 -81.851 THR 70 90.937 58.662 1.393 117.843 -92.094 LEU 71 91.282 63.021 1.939 158.944 -35.606 VAL 72 91.801 52.745 1.410 167.482 -108.669 GLU 73 95.286 72.064 2.254 125.402 -123.151 GLU 74 92.678 104.598 2.254 105.427 -68.245 TYR 75 99.214 53.642 2.484 151.155 2.609 ASN 76 142.188 143.002 1.684 176.352 159.124 ILE 77 144.585 -155.732 1.776 163.936 -104.126 ALA 78 140.632 -143.137 0.743 138.082 -59.486 GLY 79 122.929 -171.533 0.000 150.051 -87.120 LYS 80 92.585 -82.315 2.541 120.442 -52.784 MET 81 95.315 -3.598 2.142 156.252 9.565 ILE 82 130.571 83.241 1.776 157.616 -110.098 TYR 83 129.665 -157.715 2.484 148.558 -81.088 HIS 84 155.056 -162.297 2.113 168.825 -0.056 PHE 85 131.759 -158.085 2.299 145.667 -10.782 ASP 86 136.160 -140.328 1.709 152.384 -140.167 LEU 87 131.000 -165.159 1.939 157.693 -172.616 TYR 88 91.442 176.541 2.484 94.223 -79.080 ARG 89 91.873 84.895 3.020 111.110 18.882 LEU 90 86.981 65.103 1.939 147.175 -140.107 ALA 91 90.034 70.270 0.743 127.551 -74.108 ASP 92 91.345 84.040 1.709 131.573 -133.733 PRO 93 93.567 63.007 1.345 124.066 -130.211 GLU 94 126.418 68.525 2.254 121.397 -129.109 GLU 95 92.374 -163.441 2.254 95.847 -70.811 LEU 96 94.607 82.402 1.939 152.503 -7.747 GLU 97 121.700 72.324 2.254 104.170 -85.065 PHE 98 93.553 175.656 2.299 149.645 -132.497 MET 99 111.046 57.683 2.142 126.825 -62.876 GLY 100 92.995 133.287 0.000 0.000 0.000 ILE 101 94.106 74.439 1.776 141.237 -89.593 ARG 102 142.858 118.436 3.020 134.089 -154.412 ASP 103 121.289 -101.406 1.709 123.565 -70.017 TYR 104 141.549 -116.361 2.484 132.341 -133.274 PHE 105 127.077 -163.159 2.299 150.297 -10.172 ASN 106 138.400 -127.592 1.684 164.474 -169.615 THR 107 135.097 -171.082 1.393 166.923 -66.677 ASP 108 121.560 -143.880 1.709 93.478 -83.672 SER 109 92.123 93.145 1.150 116.512 -78.048 ILE 110 92.630 -7.618 1.776 141.933 -74.234 CYS 111 104.209 -80.418 1.237 149.374 -92.458 LEU 112 137.239 -174.298 1.939 176.489 -164.382 ILE 113 132.240 -140.655 1.776 171.459 167.413 GLU 114 127.316 -165.655 2.254 154.063 -119.606 TRP 115 136.140 -123.519 2.605 115.536 -110.888 SER 116 139.992 -167.310 1.150 122.897 -122.096 GLU 117 116.886 -150.390 2.254 137.453 36.503 LYS 118 114.238 -12.999 2.541 133.824 -107.520 GLY 119 93.548 -98.238 0.000 0.000 0.000 GLN 120 96.453 49.210 2.240 133.293 -24.619 GLY 121 131.953 70.296 0.000 0.000 0.000 ILE 122 117.356 -144.151 1.776 131.632 -98.438 LEU 123 135.102 -93.264 1.939 176.404 -157.634 PRO 124 114.038 -12.745 1.345 129.927 -154.016 GLU 125 94.076 -148.439 2.254 86.328 -85.098 ALA 126 98.323 27.758 0.743 124.849 -48.149 ASP 127 148.428 134.569 1.709 109.508 -79.608 ILE 128 104.505 -172.751 1.776 169.323 139.886 LEU 129 136.301 -158.789 1.939 155.808 -79.811 VAL 130 127.596 -152.007 1.410 165.432 -92.586 ASN 131 139.539 -174.949 1.684 134.681 -126.867 ILE 132 118.302 -138.130 1.776 151.586 -132.572 ASP 133 134.940 -171.854 1.709 131.000 -26.200 TYR 134 112.451 -152.770 2.484 152.052 138.122 TYR 135 137.766 -163.155 2.484 149.638 -169.546 ASP 136 142.642 -161.001 1.709 158.762 -160.943 ASP 137 101.415 -172.433 1.709 147.888 -170.878 ALA 138 93.001 -95.044 0.743 129.554 -76.082 ARG 139 94.216 14.361 3.020 101.340 -33.559 ASN 140 122.465 71.267 1.684 167.205 -176.411 ILE 141 131.970 -165.998 1.776 148.898 23.758 GLU 142 141.032 -172.058 2.254 130.935 19.003 LEU 143 117.237 -143.056 1.939 158.770 152.723 ILE 144 133.234 -170.321 1.776 162.857 97.761 ALA 145 108.765 -152.019 0.743 149.093 -29.466 GLN 146 127.913 -157.724 2.240 130.757 177.797 THR 147 119.773 -159.482 1.393 137.477 -40.569 ASN 148 136.418 -165.113 1.684 127.858 -171.031 LEU 149 95.805 -164.318 1.939 150.982 -94.450 GLY 150 90.688 -101.332 0.000 154.628 -28.389 LYS 151 96.263 22.443 2.541 132.909 -126.950 ASN 152 126.928 56.660 1.684 155.044 10.841 ILE 153 136.839 -157.076 1.776 143.190 -95.003 ILE 154 130.959 -169.495 1.776 170.972 -81.030 SER 155 138.655 -146.704 1.150 150.998 -111.151 ALA 156 119.679 -169.056 0.743 144.559 -80.438 PHE 157 146.949 -138.504 2.299 142.339 -150.480 SER 158 128.585 -176.047 1.150 123.787 -78.070 ASN 159 130.177 -160.839 1.684 129.596 -155.536 D 160 94.330 -117.585 0.000 0.000 0.000 SUMSL return code: 4 # of energy evaluations: 283 # of energy evaluations/sec: 5.498 Processor 0 is finishing work. Total time 51.6567340000000 sec