-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : t0132.inp Output file : t0132.out_GB000 Sidechain potential file : ../../PARAM/scinter_GB.parm SCp potential file : ../../PARAM/scp.parm Electrostatic potential file : ../../PARAM/electr_631Gdp.parm Cumulant coefficient file : ../../PARAM/fourier_opt.parm.1igd_iter7n_c Torsional parameter file : ../../PARAM/torsion_631Gdp.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 1561 compiled Tue Aug 26 17:31:07 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 = ${HOME}/UNRES/NEW/bin/unres_ifc6.exe LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic... CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI 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: -1414979978. -1414979978 MPI: node= 0 iseed(4)= 0 0 -21590 -57737 ran_num 0.893322814743473 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: 1500 MaxFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 Weights of energy terms: Wsc: 1.000 Wscp: 1.549 Welec: 0.200 Wel_loc 1.511 Wstrain: 1.000 Wtor: 1.705 Wtor_d: 1.244 Wang: 1.006 Wscloc: 0.068 Wcorr: 0.916 Wcorr5: 0.006 Wcorr6: 0.023 Wturn3: 2.008 Wturn4: 0.053 Wturn6: 0.053 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 SER 3 -180.0 180.0 ALA 4 -180.0 180.0 ASN 5 -180.0 180.0 PHE 6 -180.0 180.0 THR 7 -180.0 180.0 ASP 8 -180.0 180.0 LYS 9 -180.0 180.0 ASN 10 -180.0 180.0 GLY 11 -180.0 180.0 ARG 12 -180.0 180.0 GLN 13 -180.0 180.0 SER 14 -180.0 180.0 LYS 15 -180.0 180.0 GLY 16 -180.0 180.0 VAL 17 -180.0 180.0 LEU 18 -180.0 180.0 LEU 19 -180.0 180.0 LEU 20 -180.0 180.0 ARG 21 -180.0 180.0 THR 22 -180.0 180.0 LEU 23 -180.0 180.0 ALA 24 -180.0 180.0 MET 25 -180.0 180.0 PRO 26 -180.0 180.0 SER 27 -180.0 180.0 ASP 28 -180.0 180.0 THR 29 -180.0 180.0 ASN 30 -180.0 180.0 ALA 31 -180.0 180.0 ASN 32 -180.0 180.0 GLY 33 -180.0 180.0 ASP 34 -180.0 180.0 ILE 35 -180.0 180.0 PHE 36 -180.0 180.0 GLY 37 -180.0 180.0 GLY 38 -180.0 180.0 TRP 39 -180.0 180.0 ILE 40 -180.0 180.0 MET 41 -180.0 180.0 SER 42 -180.0 180.0 GLN 43 -180.0 180.0 MET 44 -180.0 180.0 ASP 45 -180.0 180.0 MET 46 -180.0 180.0 GLY 47 -180.0 180.0 GLY 48 -180.0 180.0 ALA 49 -180.0 180.0 ILE 50 -180.0 180.0 LEU 51 -180.0 180.0 ALA 52 -180.0 180.0 LYS 53 -180.0 180.0 GLU 54 -180.0 180.0 ILE 55 -180.0 180.0 ALA 56 -180.0 180.0 HIS 57 -180.0 180.0 GLY 58 -180.0 180.0 ARG 59 -180.0 180.0 VAL 60 -180.0 180.0 VAL 61 -180.0 180.0 THR 62 -180.0 180.0 VAL 63 -180.0 180.0 ALA 64 -180.0 180.0 VAL 65 -180.0 180.0 GLU 66 -180.0 180.0 SER 67 -180.0 180.0 MET 68 -180.0 180.0 ASN 69 -180.0 180.0 PHE 70 -180.0 180.0 ILE 71 -180.0 180.0 LYS 72 -180.0 180.0 PRO 73 -180.0 180.0 ILE 74 -180.0 180.0 SER 75 -180.0 180.0 VAL 76 -180.0 180.0 GLY 77 -180.0 180.0 ASP 78 -180.0 180.0 VAL 79 -180.0 180.0 VAL 80 -180.0 180.0 CYS 81 -180.0 180.0 CYS 82 -180.0 180.0 TYR 83 -180.0 180.0 GLY 84 -180.0 180.0 GLN 85 -180.0 180.0 CYS 86 -180.0 180.0 LEU 87 -180.0 180.0 LYS 88 -180.0 180.0 VAL 89 -180.0 180.0 GLY 90 -180.0 180.0 ARG 91 -180.0 180.0 SER 92 -180.0 180.0 SER 93 -180.0 180.0 ILE 94 -180.0 180.0 LYS 95 -180.0 180.0 ILE 96 -180.0 180.0 LYS 97 -180.0 180.0 VAL 98 -180.0 180.0 GLU 99 -180.0 180.0 VAL 100 -180.0 180.0 TRP 101 -180.0 180.0 VAL 102 -180.0 180.0 LYS 103 -180.0 180.0 LYS 104 -180.0 180.0 VAL 105 -180.0 180.0 ALA 106 -180.0 180.0 SER 107 -180.0 180.0 GLU 108 -180.0 180.0 PRO 109 -180.0 180.0 ILE 110 -180.0 180.0 GLY 111 -180.0 180.0 GLU 112 -180.0 180.0 ARG 113 -180.0 180.0 TYR 114 -180.0 180.0 CYS 115 -180.0 180.0 VAL 116 -180.0 180.0 THR 117 -180.0 180.0 ASP 118 -180.0 180.0 ALA 119 -180.0 180.0 VAL 120 -180.0 180.0 PHE 121 -180.0 180.0 THR 122 -180.0 180.0 PHE 123 -180.0 180.0 VAL 124 -180.0 180.0 ALA 125 -180.0 180.0 VAL 126 -180.0 180.0 ASP 127 -180.0 180.0 ASN 128 -180.0 180.0 ASN 129 -180.0 180.0 GLY 130 -180.0 180.0 ARG 131 -180.0 180.0 SER 132 -180.0 180.0 ARG 133 -180.0 180.0 THR 134 -180.0 180.0 ILE 135 -180.0 180.0 PRO 136 -180.0 180.0 ARG 137 -180.0 180.0 GLU 138 -180.0 180.0 ASN 139 -180.0 180.0 ASN 140 -180.0 180.0 GLN 141 -180.0 180.0 GLU 142 -180.0 180.0 LEU 143 -180.0 180.0 GLU 144 -180.0 180.0 LYS 145 -180.0 180.0 ALA 146 -180.0 180.0 LEU 147 -180.0 180.0 ALA 148 -180.0 180.0 LEU 149 -180.0 180.0 ILE 150 -180.0 180.0 SER 151 -180.0 180.0 GLU 152 -180.0 180.0 GLN 153 -180.0 180.0 PRO 154 -180.0 180.0 LEU 155 -180.0 180.0 D 156 -180.0 180.0 NZ_START= 2 NZ_END= 155 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 2.142 131.897 -37.665 SER 3 127.001 0.000 1.150 108.346 -73.616 ALA 4 110.630 -115.826 0.743 174.682 -82.057 ASN 5 124.938 154.879 1.684 157.068 3.541 PHE 6 118.324 101.935 2.299 124.788 142.048 THR 7 126.787 -107.045 1.393 151.721 -84.094 ASP 8 131.300 -123.006 1.709 142.306 -41.558 LYS 9 95.240 -65.969 2.541 120.635 -127.262 ASN 10 105.298 -11.912 1.684 126.128 -72.380 GLY 11 151.432 -156.810 0.000 0.000 0.000 ARG 12 132.813 -78.640 3.020 66.568 -118.909 GLN 13 151.190 -12.913 2.240 123.322 -137.795 SER 14 120.490 -78.269 1.150 139.041 -85.604 LYS 15 142.612 -163.308 2.541 109.379 -58.187 GLY 16 109.661 -179.249 0.000 0.000 0.000 VAL 17 95.822 -57.337 1.410 147.672 -104.259 LEU 18 124.512 96.848 1.939 162.629 -22.734 LEU 19 130.656 -161.115 1.939 143.317 -50.762 LEU 20 91.712 -85.242 1.939 160.705 -115.615 ARG 21 90.596 52.026 3.020 131.877 -159.183 THR 22 127.633 74.708 1.393 134.185 -59.157 LEU 23 148.846 22.384 1.939 157.427 -167.585 ALA 24 104.664 -53.646 0.743 126.180 -73.580 MET 25 91.903 6.298 2.142 147.093 -77.786 PRO 26 91.129 72.499 1.345 126.672 -138.430 SER 27 115.274 -68.959 1.150 113.048 -61.256 ASP 28 93.279 92.040 1.709 140.064 -163.505 THR 29 94.940 17.672 1.393 172.090 -144.227 ASN 30 132.375 -112.851 1.684 97.848 -88.014 ALA 31 92.517 175.179 0.743 135.838 -136.189 ASN 32 126.051 73.852 1.684 102.328 -93.813 GLY 33 94.845 -69.038 0.000 0.000 0.000 ASP 34 124.642 172.572 1.709 139.794 -18.375 ILE 35 93.828 164.549 1.776 121.657 -94.889 PHE 36 137.723 95.241 2.299 171.161 141.490 GLY 37 114.184 -72.174 0.000 0.000 0.000 GLY 38 96.003 -37.172 0.000 141.000 111.744 TRP 39 176.720 8.875 2.605 148.380 103.902 ILE 40 93.302 -80.011 1.776 118.598 -71.308 MET 41 93.075 55.356 2.142 132.598 -122.678 SER 42 93.080 65.898 1.150 85.357 -59.739 GLN 43 91.761 79.452 2.240 113.703 58.216 MET 44 90.718 -78.929 2.142 93.499 -46.098 ASP 45 92.905 -41.809 1.709 150.817 -9.151 MET 46 93.816 179.209 2.142 131.291 111.556 GLY 47 145.728 63.197 0.000 0.000 0.000 GLY 48 140.224 -174.487 0.000 0.000 0.000 ALA 49 154.867 18.604 0.743 155.617 -62.805 ILE 50 93.202 -62.955 1.776 156.798 -57.492 LEU 51 128.394 -46.317 1.939 168.423 -178.523 ALA 52 133.016 -139.745 0.743 147.456 -58.594 LYS 53 121.092 86.776 2.541 99.608 69.822 GLU 54 95.266 -93.831 2.254 125.852 -32.786 ILE 55 105.450 20.688 1.776 118.240 -116.391 ALA 56 134.937 158.167 0.743 138.310 -69.922 HIS 57 130.240 -161.746 2.113 163.516 -38.427 GLY 58 139.380 -138.278 0.000 0.000 0.000 ARG 59 127.585 123.659 3.020 168.765 -57.661 VAL 60 92.280 -72.494 1.410 88.208 -93.447 VAL 61 102.090 48.573 1.410 136.585 -95.589 THR 62 151.831 145.209 1.393 134.114 -120.976 VAL 63 139.025 -73.697 1.410 144.559 -92.485 ALA 64 129.904 -33.980 0.743 130.082 -79.577 VAL 65 92.798 -177.385 1.410 121.599 -76.208 GLU 66 115.815 111.036 2.254 162.186 168.159 SER 67 136.683 -50.467 1.150 113.386 -91.563 MET 68 136.385 -156.671 2.142 120.661 -119.940 ASN 69 134.074 -150.980 1.684 127.243 106.648 PHE 70 125.637 -84.005 2.299 155.160 1.842 ILE 71 93.897 -147.384 1.776 99.900 -83.529 LYS 72 134.500 89.081 2.541 111.649 -104.296 PRO 73 102.311 -83.639 1.345 103.207 -109.244 ILE 74 96.872 -76.532 1.776 165.083 143.324 SER 75 107.100 155.008 1.150 118.381 -74.010 VAL 76 94.712 -20.540 1.410 173.936 -47.484 GLY 77 124.975 172.404 0.000 0.000 0.000 ASP 78 136.891 -179.783 1.709 140.556 -41.641 VAL 79 110.813 -62.783 1.410 160.978 -5.702 VAL 80 118.208 -53.084 1.410 109.147 -96.498 CYS 81 130.510 -152.212 1.237 103.024 -67.222 CYS 82 93.128 -129.290 1.237 169.178 -176.389 TYR 83 115.189 42.585 2.484 104.957 -84.636 GLY 84 146.277 179.260 0.000 0.000 0.000 GLN 85 162.885 -178.920 2.240 122.903 29.987 CYS 86 92.511 -101.373 1.237 94.579 -94.555 LEU 87 139.432 106.256 1.939 148.390 -153.361 LYS 88 92.851 -106.628 2.541 105.087 -112.055 VAL 89 118.811 58.728 1.410 135.686 -41.344 GLY 90 117.779 -124.698 0.000 0.000 0.000 ARG 91 167.188 -81.555 3.020 148.303 145.160 SER 92 131.465 -40.361 1.150 114.400 -75.669 SER 93 127.238 -67.735 1.150 166.484 -94.583 ILE 94 140.094 -169.204 1.776 132.638 -89.894 LYS 95 94.993 171.558 2.541 97.042 -79.675 ILE 96 94.734 61.389 1.776 161.030 87.940 LYS 97 94.117 149.269 2.541 83.770 93.548 VAL 98 93.631 65.832 1.410 165.928 -79.729 GLU 99 125.818 115.256 2.254 130.614 -54.384 VAL 100 125.578 -104.182 1.410 120.785 -68.935 TRP 101 134.208 -92.222 2.605 108.524 -122.717 VAL 102 104.169 -150.515 1.410 137.078 -70.708 LYS 103 94.575 140.911 2.541 102.490 -96.565 LYS 104 138.652 77.194 2.541 123.146 -60.274 VAL 105 121.590 -81.621 1.410 159.152 150.035 ALA 106 131.761 -177.179 0.743 152.008 -64.130 SER 107 131.931 179.888 1.150 134.924 140.445 GLU 108 132.222 -80.999 2.254 134.080 -116.947 PRO 109 119.563 -142.221 1.345 122.013 -128.763 ILE 110 119.931 -86.325 1.776 125.013 -64.620 GLY 111 106.883 99.701 0.000 146.807 -36.270 GLU 112 151.231 -109.702 2.254 92.507 -58.429 ARG 113 105.804 -45.597 3.020 112.304 -16.353 TYR 114 94.489 -39.486 2.484 147.919 -130.647 CYS 115 121.240 145.729 1.237 108.387 -83.853 VAL 116 113.446 40.907 1.410 130.469 -78.916 THR 117 90.781 -78.609 1.393 140.604 -77.070 ASP 118 93.077 121.812 1.709 82.701 -86.120 ALA 119 93.199 95.710 0.743 135.266 -80.062 VAL 120 91.100 -62.779 1.410 157.633 78.365 PHE 121 92.303 99.632 2.299 125.330 -71.429 THR 122 91.559 41.805 1.393 119.058 -117.286 PHE 123 92.140 44.176 2.299 145.162 -98.425 VAL 124 92.371 47.169 1.410 132.016 -97.088 ALA 125 92.175 42.993 0.743 127.406 -74.067 VAL 126 91.318 43.876 1.410 133.141 -90.411 ASP 127 92.427 59.462 1.709 94.755 -85.269 ASN 128 91.139 83.240 1.684 100.602 -100.389 ASN 129 125.388 46.415 1.684 147.217 -109.353 GLY 130 104.041 -171.821 0.000 0.000 0.000 ARG 131 94.534 -76.628 3.020 129.365 -172.286 SER 132 113.546 41.611 1.150 115.728 -75.482 ARG 133 94.011 -74.465 3.020 132.270 -18.078 THR 134 132.784 117.206 1.393 145.580 -96.025 ILE 135 136.925 -96.707 1.776 174.674 129.902 PRO 136 114.634 -156.117 1.345 102.207 -89.597 ARG 137 109.744 -65.270 3.020 115.700 -154.026 GLU 138 89.885 168.408 2.254 88.373 -129.942 ASN 139 88.542 66.824 1.684 145.518 -22.687 ASN 140 88.464 67.461 1.684 96.135 -139.428 GLN 141 89.376 62.053 2.240 127.287 -171.283 GLU 142 90.452 48.418 2.254 123.926 15.357 LEU 143 90.134 45.037 1.939 127.407 -69.718 GLU 144 90.072 51.213 2.254 125.535 134.934 LYS 145 89.399 51.129 2.541 108.540 -29.356 ALA 146 88.943 46.265 0.743 123.674 -77.924 LEU 147 89.458 56.167 1.939 142.872 -38.111 ALA 148 89.266 54.896 0.743 128.404 -74.905 LEU 149 89.164 51.968 1.939 138.732 -85.360 ILE 150 90.432 56.340 1.776 109.737 -53.972 SER 151 90.595 46.050 1.150 108.906 -80.727 GLU 152 92.412 47.873 2.254 118.001 -111.869 GLN 153 93.233 43.403 2.240 160.981 -133.896 PRO 154 91.913 64.716 1.345 125.727 -138.703 LEU 155 115.745 -67.715 1.939 165.047 2.488 D 156 120.921 -149.369 0.000 0.000 0.000 Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Virtual-chain energies: EVDW= -6.299844E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 5.005317E+02 WEIGHT= 1.548640D+00 (SC-p) EES= -1.212886E+03 WEIGHT= 2.001600D-01 (p-p) EBE= -2.054258E+02 WEIGHT= 1.005720D+00 (bending) ESC= 4.949904E+02 WEIGHT= 6.764000D-02 (SC local) ETORS= 1.328703E+02 WEIGHT= 1.705370D+00 (torsional) ETORSD= -5.577664E+00 WEIGHT= 1.244420D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -5.546304E+02 WEIGHT= 9.158300D-01 (multi-body) ECORR5= -1.219838E+02 WEIGHT= 6.070000D-03 (multi-body) ECORR6= 2.912537E+02 WEIGHT= 2.316000D-02 (multi-body) EELLO= -1.877377E+02 WEIGHT= 1.510830D+00 (electrostatic-local) ETURN3= 1.285888E+02 WEIGHT= 2.007640D+00 (turns, 3rd order) ETURN4= 7.646485E+01 WEIGHT= 5.345000D-02 (turns, 4th order) ETURN6= 6.920362E+00 WEIGHT= 5.282000D-02 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -5.740489E+02 (total) PP contact map: 1 MET 2 MET 46 2 SER 3 GLY 47 3 PHE 6 ASP 8 4 PHE 6 LYS 9 5 THR 7 LYS 9 6 THR 7 GLY 84 7 ASP 8 GLY 84 8 ASP 8 GLN 85 9 LYS 9 TYR 83 10 LYS 9 GLY 84 11 LYS 9 GLN 85 12 ASN 10 TYR 83 13 ASN 10 GLY 84 14 GLY 11 ALA 49 15 GLY 11 ILE 50 16 GLY 11 LEU 51 17 ARG 12 ALA 49 18 ARG 12 GLU 54 19 ARG 12 ILE 55 20 ARG 12 ALA 56 21 GLN 13 ALA 49 22 GLN 13 ALA 56 23 SER 14 GLY 16 24 SER 14 ALA 56 25 SER 14 HIS 57 26 LYS 15 VAL 17 27 VAL 17 LEU 19 28 VAL 17 LEU 20 29 VAL 17 ARG 21 30 VAL 17 ALA 49 31 LEU 18 LEU 20 32 LEU 18 ARG 21 33 LEU 18 GLY 47 34 LEU 18 GLY 48 35 LEU 18 ALA 49 36 LEU 19 ARG 21 37 LEU 19 MET 25 38 LEU 19 MET 46 39 LEU 19 GLY 47 40 LEU 20 MET 25 41 LEU 20 PRO 26 42 ARG 21 ALA 24 43 ARG 21 MET 25 44 ARG 21 PRO 26 45 ARG 21 THR 117 46 THR 22 ALA 24 47 THR 22 MET 25 48 THR 22 PRO 26 49 THR 22 SER 27 50 THR 22 ARG 59 51 THR 22 VAL 60 52 LEU 23 MET 25 53 LEU 23 PRO 26 54 LEU 23 SER 27 55 LEU 23 ASP 28 56 LEU 23 THR 29 57 LEU 23 VAL 60 58 LEU 23 VAL 61 59 ALA 24 PRO 26 60 ALA 24 ASP 28 61 ALA 24 THR 29 62 ALA 24 VAL 61 63 ALA 24 THR 62 64 ALA 24 VAL 63 65 MET 25 SER 27 66 MET 25 ASP 28 67 MET 25 THR 29 68 MET 25 VAL 63 69 PRO 26 ASP 28 70 PRO 26 THR 29 71 PRO 26 GLY 37 72 PRO 26 GLY 38 73 PRO 26 TRP 39 74 SER 27 THR 29 75 SER 27 GLY 37 76 SER 27 GLY 38 77 ASP 28 GLY 37 78 ASP 28 GLY 38 79 THR 29 ALA 31 80 ASN 30 ASN 32 81 ASN 30 ALA 64 82 GLY 33 ILE 35 83 ILE 35 GLY 37 84 PHE 36 ALA 125 85 GLY 38 ILE 40 86 GLY 38 MET 41 87 TRP 39 MET 41 88 TRP 39 MET 44 89 TRP 39 ASP 45 90 ILE 40 SER 42 91 ILE 40 GLN 43 92 ILE 40 MET 44 93 MET 41 GLN 43 94 MET 41 MET 44 95 SER 42 MET 44 96 GLN 43 ASP 45 97 MET 44 MET 46 98 ASP 45 SER 93 99 GLY 47 ALA 49 100 GLY 47 CYS 81 101 GLY 48 ILE 50 102 LEU 51 LYS 53 103 LEU 51 GLU 54 104 LEU 51 VAL 63 105 ALA 52 GLU 54 106 ALA 52 TRP 101 107 ALA 52 VAL 102 108 ALA 52 LYS 103 109 LYS 53 VAL 102 110 LYS 53 LYS 103 111 LYS 53 LYS 104 112 GLU 54 LYS 103 113 GLU 54 LYS 104 114 GLU 54 VAL 105 115 ILE 55 LYS 104 116 ILE 55 VAL 105 117 ILE 55 ALA 106 118 ALA 56 ALA 106 119 HIS 57 ARG 59 120 HIS 57 VAL 60 121 GLY 58 VAL 60 122 GLY 58 ILE 110 123 GLY 58 GLY 111 124 GLY 58 GLU 112 125 ARG 59 PRO 109 126 ARG 59 ILE 110 127 VAL 60 SER 107 128 VAL 60 GLU 108 129 VAL 61 ALA 106 130 VAL 61 SER 107 131 VAL 63 VAL 65 132 VAL 65 VAL 98 133 VAL 65 GLU 99 134 VAL 65 VAL 100 135 GLU 66 VAL 79 136 GLU 66 VAL 80 137 GLU 66 CYS 81 138 GLU 66 GLU 99 139 GLU 66 VAL 100 140 SER 67 VAL 79 141 MET 68 TYR 83 142 ASN 69 ILE 71 143 ASN 69 TYR 83 144 ASN 69 GLY 84 145 ASN 69 GLN 85 146 PHE 70 LYS 72 147 PHE 70 GLY 84 148 PHE 70 GLN 85 149 ILE 71 PRO 73 150 LYS 72 ILE 74 151 PRO 73 SER 75 152 ILE 74 LEU 87 153 ILE 74 LYS 88 154 SER 75 LYS 88 155 GLY 77 VAL 79 156 VAL 79 CYS 81 157 VAL 80 CYS 82 158 VAL 80 GLY 90 159 VAL 80 ARG 91 160 VAL 80 SER 92 161 CYS 81 GLY 90 162 CYS 81 ARG 91 163 CYS 81 SER 92 164 CYS 82 GLY 90 165 TYR 83 VAL 89 166 GLY 84 CYS 86 167 GLN 85 LEU 87 168 CYS 86 LYS 88 169 SER 93 LYS 95 170 ILE 94 ILE 96 171 LYS 95 LYS 97 172 ILE 96 VAL 98 173 VAL 100 VAL 102 174 TRP 101 LYS 103 175 GLU 108 ILE 110 176 GLY 111 ARG 113 177 GLU 112 TYR 114 178 ARG 113 CYS 115 179 TYR 114 VAL 116 180 CYS 115 THR 117 181 VAL 116 ASP 118 182 VAL 116 ALA 119 183 VAL 116 VAL 120 184 THR 117 ALA 119 185 THR 117 VAL 120 186 ASP 118 VAL 120 187 ASP 118 PHE 121 188 ALA 119 PHE 121 189 ALA 119 THR 122 190 ALA 119 PHE 123 191 VAL 120 THR 122 192 VAL 120 PHE 123 193 VAL 120 VAL 124 194 PHE 121 PHE 123 195 PHE 121 VAL 124 196 PHE 121 ALA 125 197 THR 122 VAL 124 198 THR 122 ALA 125 199 THR 122 VAL 126 200 PHE 123 ALA 125 201 PHE 123 VAL 126 202 VAL 124 VAL 126 203 VAL 124 ASP 127 204 ALA 125 ASP 127 205 VAL 126 ASN 128 206 VAL 126 THR 134 207 VAL 126 ILE 135 208 ASP 127 ARG 133 209 ASP 127 THR 134 210 ASN 128 GLY 130 211 ASN 128 ARG 131 212 ASN 128 SER 132 213 ASN 128 ARG 133 214 ASN 128 THR 134 215 ASN 129 ARG 131 216 ASN 129 SER 132 217 GLY 130 SER 132 218 ARG 131 ARG 133 219 THR 134 PRO 136 220 ILE 135 ARG 137 221 PRO 136 GLU 138 222 PRO 136 ASN 139 223 ARG 137 ASN 139 224 ARG 137 ASN 140 225 GLU 138 ASN 140 226 GLU 138 GLN 141 227 ASN 139 GLN 141 228 ASN 139 GLU 142 229 ASN 139 LEU 143 230 ASN 140 GLU 142 231 ASN 140 LEU 143 232 ASN 140 GLU 144 233 GLN 141 LEU 143 234 GLN 141 GLU 144 235 GLN 141 LYS 145 236 GLU 142 GLU 144 237 GLU 142 LYS 145 238 GLU 142 ALA 146 239 LEU 143 LYS 145 240 LEU 143 ALA 146 241 GLU 144 ALA 146 242 GLU 144 LEU 147 243 LYS 145 LEU 147 244 LYS 145 ALA 148 245 ALA 146 ALA 148 246 ALA 146 LEU 149 247 LEU 147 LEU 149 248 LEU 147 ILE 150 249 LEU 147 SER 151 250 ALA 148 ILE 150 251 ALA 148 SER 151 252 ALA 148 GLU 152 253 LEU 149 SER 151 254 LEU 149 GLU 152 255 ILE 150 GLU 152 256 ILE 150 GLN 153 257 ILE 150 PRO 154 258 SER 151 GLN 153 259 SER 151 PRO 154 260 GLU 152 PRO 154 Hairpins: LEU 20 ARG 21 THR 22 PRO 26 MET 25 ALA 24 LEU 23 ALA 24 MET 25 THR 29 ASP 28 SER 27 TRP 39 ILE 40 MET 41 ASP 45 MET 44 GLN 43 VAL126 ASP127 ASN128 ASN129 THR134 ARG133 SER132 ARG131 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -115.806587097151 VDW energy between peptide-group centers: -283.608908822405 Electrostatic contacts before pruning: 1 THR 7 LYS 9 -0.79919 2 ASP 8 GLN 85 -0.50970 3 LYS 9 GLY 84 -0.97172 4 ASN 10 TYR 83 -0.43451 5 ARG 12 ILE 55 -0.40244 6 GLN 13 ALA 56 -0.44533 7 LEU 18 LEU 20 -1.03197 8 LEU 18 GLY 48 -0.89663 9 LEU 18 ALA 49 -0.64087 10 LEU 19 MET 25 -0.39776 11 LEU 19 MET 46 -0.34692 12 LEU 20 MET 25 -0.38260 13 ARG 21 MET 25 -0.47300 14 ARG 21 PRO 26 -0.45657 15 THR 22 ALA 24 -0.96969 16 THR 22 MET 25 -0.41538 17 THR 22 PRO 26 -0.42077 18 THR 22 SER 27 -0.38694 19 LEU 23 MET 25 -0.61466 20 PRO 26 ASP 28 -1.13749 21 PRO 26 GLY 38 -0.91408 22 SER 27 GLY 37 -0.49606 23 GLY 38 ILE 40 -0.80746 24 TRP 39 MET 41 -0.63973 25 TRP 39 MET 44 -0.36629 26 ILE 40 GLN 43 -0.41854 27 MET 41 GLN 43 -0.53259 28 SER 42 MET 44 -1.20174 29 ALA 52 GLU 54 -0.74647 30 ALA 52 TRP 101 -0.43199 31 LYS 53 LYS 103 -0.35051 32 GLU 54 LYS 104 -0.82866 33 ILE 55 VAL 105 -0.63923 34 GLY 58 VAL 60 -0.66245 35 GLY 58 GLY 111 -0.45563 36 VAL 60 SER 107 -0.57628 37 VAL 65 GLU 99 -0.32091 38 GLU 66 VAL 79 -0.37410 39 GLU 66 VAL 80 -0.44976 40 GLU 66 VAL 100 -0.38051 41 SER 67 VAL 79 -0.38404 42 ASN 69 GLY 84 -0.44558 43 PHE 70 GLN 85 -0.30281 44 PRO 73 SER 75 -0.58004 45 ILE 74 LEU 87 -0.36597 46 SER 75 LYS 88 -0.43928 47 CYS 81 ARG 91 -0.33353 48 CYS 82 GLY 90 -0.77297 49 SER 93 LYS 95 -0.61691 50 LYS 95 LYS 97 -0.60197 51 GLY 111 ARG 113 -0.60554 52 VAL 116 ALA 119 -0.30119 53 VAL 116 VAL 120 -0.50603 54 THR 117 ALA 119 -0.74170 55 ALA 119 PHE 121 -1.18959 56 ALA 119 THR 122 -0.68477 57 VAL 120 THR 122 -1.14450 58 VAL 120 PHE 123 -0.55019 59 PHE 121 PHE 123 -1.03992 60 PHE 121 VAL 124 -0.55853 61 THR 122 VAL 124 -1.12794 62 THR 122 ALA 125 -0.64836 63 PHE 123 ALA 125 -1.16185 64 PHE 123 VAL 126 -0.36296 65 VAL 124 VAL 126 -0.82039 66 VAL 126 THR 134 -0.51629 67 ASN 128 SER 132 -0.38652 68 ASN 128 ARG 133 -0.57746 69 PRO 136 GLU 138 -0.71347 70 ARG 137 ASN 139 -0.89040 71 GLU 138 ASN 140 -0.98637 72 GLU 138 GLN 141 -0.36130 73 ASN 139 GLN 141 -1.24524 74 ASN 139 GLU 142 -0.64564 75 ASN 140 GLU 142 -1.29312 76 ASN 140 LEU 143 -0.57579 77 GLN 141 LEU 143 -1.15164 78 GLN 141 GLU 144 -0.47175 79 GLU 142 GLU 144 -1.19170 80 GLU 142 LYS 145 -0.60339 81 LEU 143 LYS 145 -1.39497 82 LEU 143 ALA 146 -0.51037 83 GLU 144 ALA 146 -1.11149 84 GLU 144 LEU 147 -0.36157 85 LYS 145 LEU 147 -1.12941 86 LYS 145 ALA 148 -0.42562 87 ALA 146 ALA 148 -1.22436 88 ALA 146 LEU 149 -0.39312 89 LEU 147 LEU 149 -1.05115 90 LEU 147 ILE 150 -0.45482 91 ALA 148 ILE 150 -1.24139 92 ALA 148 SER 151 -0.57300 93 LEU 149 SER 151 -1.09424 94 LEU 149 GLU 152 -0.54182 95 ILE 150 GLU 152 -1.06588 96 SER 151 GLN 153 -0.68476 Electrostatic contacts after pruning: 1 THR 7 LYS 9 -0.79919 2 ASP 8 GLN 85 -0.50970 3 LYS 9 GLY 84 -0.97172 4 ASN 10 TYR 83 -0.43451 5 ARG 12 ILE 55 -0.40244 6 GLN 13 ALA 56 -0.44533 7 LEU 18 LEU 20 -1.03197 8 LEU 18 GLY 48 -0.89663 9 LEU 19 MET 46 -0.34692 10 ARG 21 MET 25 -0.47300 11 ARG 21 PRO 26 -0.45657 12 THR 22 ALA 24 -0.96969 13 THR 22 PRO 26 -0.42077 14 THR 22 SER 27 -0.38694 15 LEU 23 MET 25 -0.61466 16 PRO 26 ASP 28 -1.13749 17 PRO 26 GLY 38 -0.91408 18 SER 27 GLY 37 -0.49606 19 GLY 38 ILE 40 -0.80746 20 TRP 39 MET 41 -0.63973 21 TRP 39 MET 44 -0.36629 22 ILE 40 GLN 43 -0.41854 23 MET 41 GLN 43 -0.53259 24 SER 42 MET 44 -1.20174 25 ALA 52 GLU 54 -0.74647 26 ALA 52 TRP 101 -0.43199 27 LYS 53 LYS 103 -0.35051 28 GLU 54 LYS 104 -0.82866 29 ILE 55 VAL 105 -0.63923 30 GLY 58 VAL 60 -0.66245 31 GLY 58 GLY 111 -0.45563 32 VAL 60 SER 107 -0.57628 33 VAL 65 GLU 99 -0.32091 34 GLU 66 VAL 80 -0.44976 35 GLU 66 VAL 100 -0.38051 36 SER 67 VAL 79 -0.38404 37 ASN 69 GLY 84 -0.44558 38 PHE 70 GLN 85 -0.30281 39 PRO 73 SER 75 -0.58004 40 ILE 74 LEU 87 -0.36597 41 SER 75 LYS 88 -0.43928 42 CYS 81 ARG 91 -0.33353 43 CYS 82 GLY 90 -0.77297 44 SER 93 LYS 95 -0.61691 45 LYS 95 LYS 97 -0.60197 46 GLY 111 ARG 113 -0.60554 47 VAL 116 VAL 120 -0.50603 48 THR 117 ALA 119 -0.74170 49 ALA 119 PHE 121 -1.18959 50 ALA 119 THR 122 -0.68477 51 VAL 120 THR 122 -1.14450 52 VAL 120 PHE 123 -0.55019 53 PHE 121 PHE 123 -1.03992 54 PHE 121 VAL 124 -0.55853 55 THR 122 VAL 124 -1.12794 56 THR 122 ALA 125 -0.64836 57 PHE 123 ALA 125 -1.16185 58 PHE 123 VAL 126 -0.36296 59 VAL 124 VAL 126 -0.82039 60 VAL 126 THR 134 -0.51629 61 ASN 128 ARG 133 -0.57746 62 PRO 136 GLU 138 -0.71347 63 ARG 137 ASN 139 -0.89040 64 GLU 138 ASN 140 -0.98637 65 GLU 138 GLN 141 -0.36130 66 ASN 139 GLN 141 -1.24524 67 ASN 139 GLU 142 -0.64564 68 ASN 140 GLU 142 -1.29312 69 ASN 140 LEU 143 -0.57579 70 GLN 141 LEU 143 -1.15164 71 GLN 141 GLU 144 -0.47175 72 GLU 142 GLU 144 -1.19170 73 GLU 142 LYS 145 -0.60339 74 LEU 143 LYS 145 -1.39497 75 LEU 143 ALA 146 -0.51037 76 GLU 144 ALA 146 -1.11149 77 GLU 144 LEU 147 -0.36157 78 LYS 145 LEU 147 -1.12941 79 LYS 145 ALA 148 -0.42562 80 ALA 146 ALA 148 -1.22436 81 ALA 146 LEU 149 -0.39312 82 LEU 147 LEU 149 -1.05115 83 LEU 147 ILE 150 -0.45482 84 ALA 148 ILE 150 -1.24139 85 ALA 148 SER 151 -0.57300 86 LEU 149 SER 151 -1.09424 87 LEU 149 GLU 152 -0.54182 88 ILE 150 GLU 152 -1.06588 89 SER 151 GLN 153 -0.68476 parallel beta 1 52 55 102 105 antiparallel beta 2 7 10 85 82 Helix 1 119 126 Helix 2 137 153 UNRES seq: beta 53 56 103 106 beta 8 11 86 83 helix 120 127 helix 138 154 PP contact map: 1 MET 2 MET 46 2 SER 3 GLY 47 3 PHE 6 ASP 8 4 PHE 6 LYS 9 5 THR 7 LYS 9 6 THR 7 GLY 84 7 ASP 8 GLY 84 8 ASP 8 GLN 85 9 LYS 9 TYR 83 10 LYS 9 GLY 84 11 LYS 9 GLN 85 12 ASN 10 TYR 83 13 ASN 10 GLY 84 14 GLY 11 ALA 49 15 GLY 11 ILE 50 16 GLY 11 LEU 51 17 ARG 12 ALA 49 18 ARG 12 GLU 54 19 ARG 12 ILE 55 20 ARG 12 ALA 56 21 GLN 13 ALA 49 22 GLN 13 ALA 56 23 SER 14 GLY 16 24 SER 14 ALA 56 25 SER 14 HIS 57 26 LYS 15 VAL 17 27 VAL 17 LEU 19 28 VAL 17 LEU 20 29 VAL 17 ARG 21 30 VAL 17 ALA 49 31 LEU 18 LEU 20 32 LEU 18 ARG 21 33 LEU 18 GLY 47 34 LEU 18 GLY 48 35 LEU 18 ALA 49 36 LEU 19 ARG 21 37 LEU 19 MET 25 38 LEU 19 MET 46 39 LEU 19 GLY 47 40 LEU 20 MET 25 41 LEU 20 PRO 26 42 ARG 21 ALA 24 43 ARG 21 MET 25 44 ARG 21 PRO 26 45 ARG 21 THR 117 46 THR 22 ALA 24 47 THR 22 MET 25 48 THR 22 PRO 26 49 THR 22 SER 27 50 THR 22 ARG 59 51 THR 22 VAL 60 52 LEU 23 MET 25 53 LEU 23 PRO 26 54 LEU 23 SER 27 55 LEU 23 ASP 28 56 LEU 23 THR 29 57 LEU 23 VAL 60 58 LEU 23 VAL 61 59 ALA 24 PRO 26 60 ALA 24 ASP 28 61 ALA 24 THR 29 62 ALA 24 VAL 61 63 ALA 24 THR 62 64 ALA 24 VAL 63 65 MET 25 SER 27 66 MET 25 ASP 28 67 MET 25 THR 29 68 MET 25 VAL 63 69 PRO 26 ASP 28 70 PRO 26 THR 29 71 PRO 26 GLY 37 72 PRO 26 GLY 38 73 PRO 26 TRP 39 74 SER 27 THR 29 75 SER 27 GLY 37 76 SER 27 GLY 38 77 ASP 28 GLY 37 78 ASP 28 GLY 38 79 THR 29 ALA 31 80 ASN 30 ASN 32 81 ASN 30 ALA 64 82 GLY 33 ILE 35 83 ILE 35 GLY 37 84 PHE 36 ALA 125 85 GLY 38 ILE 40 86 GLY 38 MET 41 87 TRP 39 MET 41 88 TRP 39 MET 44 89 TRP 39 ASP 45 90 ILE 40 SER 42 91 ILE 40 GLN 43 92 ILE 40 MET 44 93 MET 41 GLN 43 94 MET 41 MET 44 95 SER 42 MET 44 96 GLN 43 ASP 45 97 MET 44 MET 46 98 ASP 45 SER 93 99 GLY 47 ALA 49 100 GLY 47 CYS 81 101 GLY 48 ILE 50 102 LEU 51 LYS 53 103 LEU 51 GLU 54 104 LEU 51 VAL 63 105 ALA 52 GLU 54 106 ALA 52 TRP 101 107 ALA 52 VAL 102 108 ALA 52 LYS 103 109 LYS 53 VAL 102 110 LYS 53 LYS 103 111 LYS 53 LYS 104 112 GLU 54 LYS 103 113 GLU 54 LYS 104 114 GLU 54 VAL 105 115 ILE 55 LYS 104 116 ILE 55 VAL 105 117 ILE 55 ALA 106 118 ALA 56 ALA 106 119 HIS 57 ARG 59 120 HIS 57 VAL 60 121 GLY 58 VAL 60 122 GLY 58 ILE 110 123 GLY 58 GLY 111 124 GLY 58 GLU 112 125 ARG 59 PRO 109 126 ARG 59 ILE 110 127 VAL 60 SER 107 128 VAL 60 GLU 108 129 VAL 61 ALA 106 130 VAL 61 SER 107 131 VAL 63 VAL 65 132 VAL 65 VAL 98 133 VAL 65 GLU 99 134 VAL 65 VAL 100 135 GLU 66 VAL 79 136 GLU 66 VAL 80 137 GLU 66 CYS 81 138 GLU 66 GLU 99 139 GLU 66 VAL 100 140 SER 67 VAL 79 141 MET 68 TYR 83 142 ASN 69 ILE 71 143 ASN 69 TYR 83 144 ASN 69 GLY 84 145 ASN 69 GLN 85 146 PHE 70 LYS 72 147 PHE 70 GLY 84 148 PHE 70 GLN 85 149 ILE 71 PRO 73 150 LYS 72 ILE 74 151 PRO 73 SER 75 152 ILE 74 LEU 87 153 ILE 74 LYS 88 154 SER 75 LYS 88 155 GLY 77 VAL 79 156 VAL 79 CYS 81 157 VAL 80 CYS 82 158 VAL 80 GLY 90 159 VAL 80 ARG 91 160 VAL 80 SER 92 161 CYS 81 GLY 90 162 CYS 81 ARG 91 163 CYS 81 SER 92 164 CYS 82 GLY 90 165 TYR 83 VAL 89 166 GLY 84 CYS 86 167 GLN 85 LEU 87 168 CYS 86 LYS 88 169 SER 93 LYS 95 170 ILE 94 ILE 96 171 LYS 95 LYS 97 172 ILE 96 VAL 98 173 VAL 100 VAL 102 174 TRP 101 LYS 103 175 GLU 108 ILE 110 176 GLY 111 ARG 113 177 GLU 112 TYR 114 178 ARG 113 CYS 115 179 TYR 114 VAL 116 180 CYS 115 THR 117 181 VAL 116 ASP 118 182 VAL 116 ALA 119 183 VAL 116 VAL 120 184 THR 117 ALA 119 185 THR 117 VAL 120 186 ASP 118 VAL 120 187 ASP 118 PHE 121 188 ALA 119 PHE 121 189 ALA 119 THR 122 190 ALA 119 PHE 123 191 VAL 120 THR 122 192 VAL 120 PHE 123 193 VAL 120 VAL 124 194 PHE 121 PHE 123 195 PHE 121 VAL 124 196 PHE 121 ALA 125 197 THR 122 VAL 124 198 THR 122 ALA 125 199 THR 122 VAL 126 200 PHE 123 ALA 125 201 PHE 123 VAL 126 202 VAL 124 VAL 126 203 VAL 124 ASP 127 204 ALA 125 ASP 127 205 VAL 126 ASN 128 206 VAL 126 THR 134 207 VAL 126 ILE 135 208 ASP 127 ARG 133 209 ASP 127 THR 134 210 ASN 128 GLY 130 211 ASN 128 ARG 131 212 ASN 128 SER 132 213 ASN 128 ARG 133 214 ASN 128 THR 134 215 ASN 129 ARG 131 216 ASN 129 SER 132 217 GLY 130 SER 132 218 ARG 131 ARG 133 219 THR 134 PRO 136 220 ILE 135 ARG 137 221 PRO 136 GLU 138 222 PRO 136 ASN 139 223 ARG 137 ASN 139 224 ARG 137 ASN 140 225 GLU 138 ASN 140 226 GLU 138 GLN 141 227 ASN 139 GLN 141 228 ASN 139 GLU 142 229 ASN 139 LEU 143 230 ASN 140 GLU 142 231 ASN 140 LEU 143 232 ASN 140 GLU 144 233 GLN 141 LEU 143 234 GLN 141 GLU 144 235 GLN 141 LYS 145 236 GLU 142 GLU 144 237 GLU 142 LYS 145 238 GLU 142 ALA 146 239 LEU 143 LYS 145 240 LEU 143 ALA 146 241 GLU 144 ALA 146 242 GLU 144 LEU 147 243 LYS 145 LEU 147 244 LYS 145 ALA 148 245 ALA 146 ALA 148 246 ALA 146 LEU 149 247 LEU 147 LEU 149 248 LEU 147 ILE 150 249 LEU 147 SER 151 250 ALA 148 ILE 150 251 ALA 148 SER 151 252 ALA 148 GLU 152 253 LEU 149 SER 151 254 LEU 149 GLU 152 255 ILE 150 GLU 152 256 ILE 150 GLN 153 257 ILE 150 PRO 154 258 SER 151 GLN 153 259 SER 151 PRO 154 260 GLU 152 PRO 154 Hairpins: LEU 20 ARG 21 THR 22 PRO 26 MET 25 ALA 24 LEU 23 ALA 24 MET 25 THR 29 ASP 28 SER 27 TRP 39 ILE 40 MET 41 ASP 45 MET 44 GLN 43 VAL126 ASP127 ASN128 ASN129 THR134 ARG133 SER132 ARG131 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -115.803486193631 VDW energy between peptide-group centers: -283.613216581252 Electrostatic contacts before pruning: 1 THR 7 LYS 9 -0.79892 2 ASP 8 GLN 85 -0.50934 3 LYS 9 GLY 84 -0.97135 4 ASN 10 TYR 83 -0.43457 5 ARG 12 ILE 55 -0.40244 6 GLN 13 ALA 56 -0.44551 7 LEU 18 LEU 20 -1.03292 8 LEU 18 GLY 48 -0.89637 9 LEU 18 ALA 49 -0.64097 10 LEU 19 MET 25 -0.39806 11 LEU 19 MET 46 -0.34684 12 LEU 20 MET 25 -0.38263 13 ARG 21 MET 25 -0.47303 14 ARG 21 PRO 26 -0.45679 15 THR 22 ALA 24 -0.96966 16 THR 22 MET 25 -0.41542 17 THR 22 PRO 26 -0.42085 18 THR 22 SER 27 -0.38719 19 LEU 23 MET 25 -0.61468 20 PRO 26 ASP 28 -1.13786 21 PRO 26 GLY 38 -0.91385 22 SER 27 GLY 37 -0.49635 23 GLY 38 ILE 40 -0.80689 24 TRP 39 MET 41 -0.63984 25 TRP 39 MET 44 -0.36619 26 ILE 40 GLN 43 -0.41871 27 MET 41 GLN 43 -0.53297 28 SER 42 MET 44 -1.20126 29 ALA 52 GLU 54 -0.74673 30 ALA 52 TRP 101 -0.43151 31 LYS 53 LYS 103 -0.35016 32 GLU 54 LYS 104 -0.82771 33 ILE 55 VAL 105 -0.63852 34 GLY 58 VAL 60 -0.66248 35 GLY 58 GLY 111 -0.45557 36 VAL 60 SER 107 -0.57616 37 VAL 65 GLU 99 -0.32084 38 GLU 66 VAL 79 -0.37441 39 GLU 66 VAL 80 -0.44959 40 GLU 66 VAL 100 -0.38065 41 SER 67 VAL 79 -0.38404 42 ASN 69 GLY 84 -0.44555 43 PHE 70 GLN 85 -0.30276 44 PRO 73 SER 75 -0.58021 45 ILE 74 LEU 87 -0.36597 46 SER 75 LYS 88 -0.43935 47 CYS 81 ARG 91 -0.33346 48 CYS 82 GLY 90 -0.77302 49 SER 93 LYS 95 -0.61705 50 LYS 95 LYS 97 -0.60182 51 GLY 111 ARG 113 -0.60531 52 VAL 116 ALA 119 -0.30123 53 VAL 116 VAL 120 -0.50596 54 THR 117 ALA 119 -0.74174 55 ALA 119 PHE 121 -1.18902 56 ALA 119 THR 122 -0.68458 57 VAL 120 THR 122 -1.14452 58 VAL 120 PHE 123 -0.55027 59 PHE 121 PHE 123 -1.03980 60 PHE 121 VAL 124 -0.55841 61 THR 122 VAL 124 -1.12787 62 THR 122 ALA 125 -0.64822 63 PHE 123 ALA 125 -1.16153 64 PHE 123 VAL 126 -0.36381 65 VAL 124 VAL 126 -0.82166 66 VAL 126 THR 134 -0.51520 67 ASN 128 SER 132 -0.38638 68 ASN 128 ARG 133 -0.57637 69 PRO 136 GLU 138 -0.71234 70 ARG 137 ASN 139 -0.88980 71 GLU 138 ASN 140 -0.98681 72 GLU 138 GLN 141 -0.36131 73 ASN 139 GLN 141 -1.24498 74 ASN 139 GLU 142 -0.64506 75 ASN 140 GLU 142 -1.29272 76 ASN 140 LEU 143 -0.57601 77 GLN 141 LEU 143 -1.15205 78 GLN 141 GLU 144 -0.47195 79 GLU 142 GLU 144 -1.19143 80 GLU 142 LYS 145 -0.60269 81 LEU 143 LYS 145 -1.39449 82 LEU 143 ALA 146 -0.51048 83 GLU 144 ALA 146 -1.11228 84 GLU 144 LEU 147 -0.36154 85 LYS 145 LEU 147 -1.12888 86 LYS 145 ALA 148 -0.42528 87 ALA 146 ALA 148 -1.22471 88 ALA 146 LEU 149 -0.39306 89 LEU 147 LEU 149 -1.05105 90 LEU 147 ILE 150 -0.45450 91 ALA 148 ILE 150 -1.24119 92 ALA 148 SER 151 -0.57283 93 LEU 149 SER 151 -1.09418 94 LEU 149 GLU 152 -0.54208 95 ILE 150 GLU 152 -1.06604 96 SER 151 GLN 153 -0.68487 Electrostatic contacts after pruning: 1 THR 7 LYS 9 -0.79892 2 ASP 8 GLN 85 -0.50934 3 LYS 9 GLY 84 -0.97135 4 ASN 10 TYR 83 -0.43457 5 ARG 12 ILE 55 -0.40244 6 GLN 13 ALA 56 -0.44551 7 LEU 18 LEU 20 -1.03292 8 LEU 18 GLY 48 -0.89637 9 LEU 19 MET 46 -0.34684 10 ARG 21 MET 25 -0.47303 11 ARG 21 PRO 26 -0.45679 12 THR 22 ALA 24 -0.96966 13 THR 22 PRO 26 -0.42085 14 THR 22 SER 27 -0.38719 15 LEU 23 MET 25 -0.61468 16 PRO 26 ASP 28 -1.13786 17 PRO 26 GLY 38 -0.91385 18 SER 27 GLY 37 -0.49635 19 GLY 38 ILE 40 -0.80689 20 TRP 39 MET 41 -0.63984 21 TRP 39 MET 44 -0.36619 22 ILE 40 GLN 43 -0.41871 23 MET 41 GLN 43 -0.53297 24 SER 42 MET 44 -1.20126 25 ALA 52 GLU 54 -0.74673 26 ALA 52 TRP 101 -0.43151 27 LYS 53 LYS 103 -0.35016 28 GLU 54 LYS 104 -0.82771 29 ILE 55 VAL 105 -0.63852 30 GLY 58 VAL 60 -0.66248 31 GLY 58 GLY 111 -0.45557 32 VAL 60 SER 107 -0.57616 33 VAL 65 GLU 99 -0.32084 34 GLU 66 VAL 80 -0.44959 35 GLU 66 VAL 100 -0.38065 36 SER 67 VAL 79 -0.38404 37 ASN 69 GLY 84 -0.44555 38 PHE 70 GLN 85 -0.30276 39 PRO 73 SER 75 -0.58021 40 ILE 74 LEU 87 -0.36597 41 SER 75 LYS 88 -0.43935 42 CYS 81 ARG 91 -0.33346 43 CYS 82 GLY 90 -0.77302 44 SER 93 LYS 95 -0.61705 45 LYS 95 LYS 97 -0.60182 46 GLY 111 ARG 113 -0.60531 47 VAL 116 VAL 120 -0.50596 48 THR 117 ALA 119 -0.74174 49 ALA 119 PHE 121 -1.18902 50 ALA 119 THR 122 -0.68458 51 VAL 120 THR 122 -1.14452 52 VAL 120 PHE 123 -0.55027 53 PHE 121 PHE 123 -1.03980 54 PHE 121 VAL 124 -0.55841 55 THR 122 VAL 124 -1.12787 56 THR 122 ALA 125 -0.64822 57 PHE 123 ALA 125 -1.16153 58 PHE 123 VAL 126 -0.36381 59 VAL 124 VAL 126 -0.82166 60 VAL 126 THR 134 -0.51520 61 ASN 128 ARG 133 -0.57637 62 PRO 136 GLU 138 -0.71234 63 ARG 137 ASN 139 -0.88980 64 GLU 138 ASN 140 -0.98681 65 GLU 138 GLN 141 -0.36131 66 ASN 139 GLN 141 -1.24498 67 ASN 139 GLU 142 -0.64506 68 ASN 140 GLU 142 -1.29272 69 ASN 140 LEU 143 -0.57601 70 GLN 141 LEU 143 -1.15205 71 GLN 141 GLU 144 -0.47195 72 GLU 142 GLU 144 -1.19143 73 GLU 142 LYS 145 -0.60269 74 LEU 143 LYS 145 -1.39449 75 LEU 143 ALA 146 -0.51048 76 GLU 144 ALA 146 -1.11228 77 GLU 144 LEU 147 -0.36154 78 LYS 145 LEU 147 -1.12888 79 LYS 145 ALA 148 -0.42528 80 ALA 146 ALA 148 -1.22471 81 ALA 146 LEU 149 -0.39306 82 LEU 147 LEU 149 -1.05105 83 LEU 147 ILE 150 -0.45450 84 ALA 148 ILE 150 -1.24119 85 ALA 148 SER 151 -0.57283 86 LEU 149 SER 151 -1.09418 87 LEU 149 GLU 152 -0.54208 88 ILE 150 GLU 152 -1.06604 89 SER 151 GLN 153 -0.68487 parallel beta 1 52 55 102 105 antiparallel beta 2 7 10 85 82 Helix 1 119 126 Helix 2 137 153 UNRES seq: beta 53 56 103 106 beta 8 11 86 83 helix 120 127 helix 138 154 Virtual-chain energies: EVDW= -6.300430E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 5.005076E+02 WEIGHT= 1.548640D+00 (SC-p) EES= -1.212945E+03 WEIGHT= 2.001600D-01 (p-p) EBE= -2.054138E+02 WEIGHT= 1.005720D+00 (bending) ESC= 4.953794E+02 WEIGHT= 6.764000D-02 (SC local) ETORS= 1.328623E+02 WEIGHT= 1.705370D+00 (torsional) ETORSD= -5.573373E+00 WEIGHT= 1.244420D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -5.546263E+02 WEIGHT= 9.158300D-01 (multi-body) ECORR5= -1.220469E+02 WEIGHT= 6.070000D-03 (multi-body) ECORR6= 2.911704E+02 WEIGHT= 2.316000D-02 (multi-body) EELLO= -1.877142E+02 WEIGHT= 1.510830D+00 (electrostatic-local) ETURN3= 1.285910E+02 WEIGHT= 2.007640D+00 (turns, 3rd order) ETURN4= 7.646126E+01 WEIGHT= 5.345000D-02 (turns, 4th order) ETURN6= 6.928867E+00 WEIGHT= 5.282000D-02 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -5.740852E+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 2.142 131.880 -37.618 SER 3 127.001 0.000 1.150 108.400 -73.578 ALA 4 110.547 -115.794 0.743 176.445 -83.296 ASN 5 124.919 155.197 1.684 157.002 3.385 PHE 6 118.528 101.617 2.299 124.859 142.079 THR 7 126.788 -107.085 1.393 151.737 -84.080 ASP 8 131.319 -123.017 1.709 142.305 -41.568 LYS 9 95.243 -65.994 2.541 120.632 -127.259 ASN 10 105.302 -11.921 1.684 126.158 -72.382 GLY 11 151.425 -156.792 0.000 0.000 0.000 ARG 12 132.804 -78.661 3.020 66.571 -118.916 GLN 13 151.188 -12.859 2.240 123.332 -137.791 SER 14 120.485 -78.280 1.150 139.029 -85.628 LYS 15 142.634 -163.309 2.541 109.380 -58.191 GLY 16 109.658 -179.242 0.000 0.000 0.000 VAL 17 95.824 -57.351 1.410 147.672 -104.220 LEU 18 124.519 96.861 1.939 162.668 -22.677 LEU 19 130.700 -161.118 1.939 143.317 -50.788 LEU 20 91.708 -85.242 1.939 160.714 -115.716 ARG 21 90.595 51.994 3.020 131.879 -159.155 THR 22 127.628 74.698 1.393 134.184 -59.139 LEU 23 148.846 22.387 1.939 157.426 -167.662 ALA 24 104.667 -53.646 0.743 126.180 -73.578 MET 25 91.900 6.292 2.142 147.091 -77.802 PRO 26 91.129 72.501 1.345 126.676 -138.435 SER 27 115.271 -68.964 1.150 113.046 -61.246 ASP 28 93.278 92.037 1.709 140.073 -163.548 THR 29 94.935 17.670 1.393 172.090 -144.244 ASN 30 132.384 -112.861 1.684 97.840 -88.015 ALA 31 92.518 175.180 0.743 135.856 -136.195 ASN 32 126.045 73.847 1.684 102.322 -93.860 GLY 33 94.847 -69.028 0.000 0.000 0.000 ASP 34 124.651 172.570 1.709 139.797 -18.382 ILE 35 93.831 164.551 1.776 121.696 -94.928 PHE 36 137.783 95.276 2.299 171.166 141.549 GLY 37 114.128 -72.143 0.000 0.000 0.000 GLY 38 95.997 -37.231 0.000 141.000 111.744 TRP 39 176.721 8.915 2.605 148.411 103.858 ILE 40 93.307 -79.996 1.776 118.608 -71.325 MET 41 93.080 55.370 2.142 132.532 -122.720 SER 42 93.081 65.882 1.150 85.353 -59.705 GLN 43 91.749 79.472 2.240 113.665 58.234 MET 44 90.716 -78.920 2.142 93.353 -46.075 ASP 45 92.908 -41.826 1.709 150.850 -9.145 MET 46 93.818 179.216 2.142 131.362 111.592 GLY 47 145.769 63.143 0.000 0.000 0.000 GLY 48 140.240 -174.509 0.000 0.000 0.000 ALA 49 154.864 18.656 0.743 155.575 -62.697 ILE 50 93.219 -62.943 1.776 156.772 -57.519 LEU 51 128.416 -46.342 1.939 168.422 -178.543 ALA 52 133.028 -139.733 0.743 147.465 -58.610 LYS 53 121.077 86.789 2.541 99.615 69.818 GLU 54 95.264 -93.850 2.254 125.846 -32.789 ILE 55 105.442 20.703 1.776 118.252 -116.391 ALA 56 134.939 158.168 0.743 138.312 -69.910 HIS 57 130.244 -161.747 2.113 163.530 -38.392 GLY 58 139.382 -138.271 0.000 0.000 0.000 ARG 59 127.583 123.657 3.020 168.762 -57.657 VAL 60 92.279 -72.500 1.410 88.204 -93.449 VAL 61 102.089 48.575 1.410 136.584 -95.584 THR 62 151.827 145.211 1.393 134.105 -120.972 VAL 63 139.014 -73.697 1.410 144.542 -92.486 ALA 64 129.913 -33.999 0.743 130.081 -79.573 VAL 65 92.798 -177.395 1.410 121.580 -76.214 GLU 66 115.799 111.032 2.254 162.150 167.675 SER 67 136.666 -50.401 1.150 113.355 -91.532 MET 68 136.371 -156.700 2.142 120.766 -119.934 ASN 69 134.088 -150.949 1.684 127.257 106.625 PHE 70 125.636 -84.027 2.299 155.165 1.841 ILE 71 93.898 -147.401 1.776 99.914 -83.527 LYS 72 134.498 89.077 2.541 111.648 -104.292 PRO 73 102.309 -83.653 1.345 103.206 -109.242 ILE 74 96.872 -76.533 1.776 165.083 143.307 SER 75 107.094 155.012 1.150 118.381 -74.011 VAL 76 94.710 -20.546 1.410 173.939 -47.413 GLY 77 124.977 172.403 0.000 0.000 0.000 ASP 78 136.892 -179.790 1.709 140.544 -41.696 VAL 79 110.819 -62.773 1.410 160.966 -5.703 VAL 80 118.211 -53.078 1.410 109.177 -96.495 CYS 81 130.519 -152.196 1.237 103.036 -67.208 CYS 82 93.127 -129.302 1.237 169.201 -176.262 TYR 83 115.171 42.568 2.484 104.978 -84.629 GLY 84 146.260 179.264 0.000 0.000 0.000 GLN 85 162.893 -178.919 2.240 122.903 29.990 CYS 86 92.511 -101.380 1.237 94.584 -94.559 LEU 87 139.425 106.257 1.939 148.394 -153.361 LYS 88 92.851 -106.633 2.541 105.082 -112.053 VAL 89 118.806 58.727 1.410 135.673 -41.352 GLY 90 117.773 -124.688 0.000 0.000 0.000 ARG 91 167.182 -81.556 3.020 148.294 145.116 SER 92 131.457 -40.353 1.150 114.372 -75.645 SER 93 127.259 -67.757 1.150 166.330 -95.486 ILE 94 140.101 -169.216 1.776 132.673 -89.883 LYS 95 94.989 171.593 2.541 97.022 -79.676 ILE 96 94.733 61.388 1.776 160.988 87.923 LYS 97 94.115 149.283 2.541 83.780 93.544 VAL 98 93.632 65.844 1.410 165.929 -79.646 GLU 99 125.828 115.284 2.254 130.616 -54.386 VAL 100 125.581 -104.185 1.410 120.858 -68.912 TRP 101 134.215 -92.226 2.605 108.533 -122.719 VAL 102 104.171 -150.537 1.410 137.083 -70.714 LYS 103 94.571 140.901 2.541 102.481 -96.562 LYS 104 138.650 77.190 2.541 123.150 -60.277 VAL 105 121.595 -81.605 1.410 159.148 150.022 ALA 106 131.763 -177.180 0.743 152.017 -64.133 SER 107 131.935 179.886 1.150 134.930 140.451 GLU 108 132.223 -81.001 2.254 134.080 -116.943 PRO 109 119.569 -142.227 1.345 122.013 -128.763 ILE 110 119.933 -86.327 1.776 125.012 -64.619 GLY 111 106.882 99.705 0.000 146.807 -36.270 GLU 112 151.231 -109.699 2.254 92.510 -58.427 ARG 113 105.808 -45.596 3.020 112.303 -16.354 TYR 114 94.491 -39.492 2.484 147.917 -130.647 CYS 115 121.239 145.733 1.237 108.384 -83.866 VAL 116 113.442 40.903 1.410 130.485 -78.914 THR 117 90.780 -78.609 1.393 140.600 -77.066 ASP 118 93.078 121.809 1.709 82.701 -86.117 ALA 119 93.195 95.712 0.743 135.267 -80.069 VAL 120 91.097 -62.788 1.410 157.635 78.365 PHE 121 92.305 99.642 2.299 125.321 -71.447 THR 122 91.563 41.817 1.393 119.062 -117.296 PHE 123 92.143 44.160 2.299 145.174 -98.408 VAL 124 92.369 47.174 1.410 132.026 -97.068 ALA 125 92.178 42.993 0.743 127.428 -74.091 VAL 126 91.322 43.874 1.410 133.077 -90.399 ASP 127 92.422 59.398 1.709 94.726 -85.158 ASN 128 91.131 83.167 1.684 100.622 -100.394 ASN 129 125.292 46.460 1.684 147.231 -109.494 GLY 130 104.001 -171.807 0.000 0.000 0.000 ARG 131 94.530 -76.623 3.020 129.365 -172.286 SER 132 113.545 41.656 1.150 115.728 -75.479 ARG 133 94.014 -74.509 3.020 132.241 -18.240 THR 134 132.792 117.177 1.393 145.490 -96.345 ILE 135 136.847 -96.755 1.776 175.152 131.224 PRO 136 114.674 -156.228 1.345 102.145 -89.558 ARG 137 109.799 -65.085 3.020 115.613 -154.126 GLU 138 89.887 168.335 2.254 88.398 -129.952 ASN 139 88.548 66.874 1.684 145.498 -22.637 ASN 140 88.460 67.484 1.684 96.139 -139.449 GLN 141 89.374 62.044 2.240 127.273 -171.297 GLU 142 90.452 48.432 2.254 123.902 15.378 LEU 143 90.137 45.046 1.939 127.355 -69.760 GLU 144 90.073 51.189 2.254 125.570 134.970 LYS 145 89.398 51.139 2.541 108.518 -29.330 ALA 146 88.941 46.288 0.743 123.744 -77.959 LEU 147 89.455 56.146 1.939 142.897 -38.111 ALA 148 89.263 54.927 0.743 128.406 -74.903 LEU 149 89.162 51.966 1.939 138.580 -85.296 ILE 150 90.429 56.354 1.776 109.757 -54.015 SER 151 90.597 46.060 1.150 108.898 -80.734 GLU 152 92.413 47.868 2.254 118.004 -111.868 GLN 153 93.235 43.388 2.240 160.980 -134.113 PRO 154 91.916 64.702 1.345 125.731 -138.706 LEU 155 115.749 -67.712 1.939 165.036 2.502 D 156 120.918 -149.386 0.000 0.000 0.000 SUMSL return code: 4 # of energy evaluations: 707 # of energy evaluations/sec: 5.081 Processor 0 is finishing work. Total time 139.603570000000 sec