-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : T0149C_dihc.inp Output file : T0149C_dihc.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: -7943731. -7943731 MPI: node= 0 iseed(4)= 0 0 -121 -13874 ran_num 0.133483634617512 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 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 GLY 2 -180.0 180.0 LEU 3 -180.0 180.0 LEU 4 -180.0 180.0 PHE 5 -180.0 180.0 ASN 6 -180.0 180.0 THR 7 -180.0 180.0 ASN 8 -180.0 180.0 GLY 9 -180.0 180.0 PHE 10 -180.0 180.0 MET 11 -180.0 180.0 LEU 12 -180.0 180.0 GLU 13 -180.0 180.0 GLU 14 -180.0 180.0 ASN 15 -180.0 180.0 VAL 16 -180.0 180.0 VAL 17 -180.0 180.0 SER 18 -180.0 180.0 THR 19 -180.0 180.0 LYS 20 -180.0 180.0 PRO 21 -180.0 180.0 ARG 22 -180.0 180.0 PHE 23 -180.0 180.0 HIS 24 -180.0 180.0 PHE 25 -180.0 180.0 ILE 26 -180.0 180.0 ALA 27 -180.0 180.0 ASP 28 -180.0 180.0 LYS 29 -180.0 180.0 GLN 30 -180.0 180.0 ASN 31 -180.0 180.0 ASP 32 -180.0 180.0 ILE 33 -180.0 180.0 SER 34 -180.0 180.0 SER 35 -180.0 180.0 ILE 36 -180.0 180.0 VAL 37 -180.0 180.0 VAL 38 -180.0 180.0 GLU 39 -180.0 180.0 LEU 40 -180.0 180.0 ASP 41 -180.0 180.0 TYR 42 -180.0 180.0 PRO 43 -180.0 180.0 VAL 44 -180.0 180.0 ASP 45 -180.0 180.0 ILE 46 -180.0 180.0 SER 47 -180.0 180.0 GLU 48 -180.0 180.0 VAL 49 -180.0 180.0 SER 50 -180.0 180.0 ARG 51 -180.0 180.0 VAL 52 -180.0 180.0 MET 53 -180.0 180.0 GLU 54 -180.0 180.0 ASN 55 -180.0 180.0 LEU 56 -180.0 180.0 LEU 57 -180.0 180.0 LEU 58 -180.0 180.0 GLU 59 -180.0 180.0 SER 60 -180.0 180.0 ALA 61 -180.0 180.0 ASP 62 -180.0 180.0 LYS 63 -180.0 180.0 LEU 64 -180.0 180.0 LEU 65 -180.0 180.0 ARG 66 -180.0 180.0 TYR 67 -180.0 180.0 LYS 68 -180.0 180.0 GLY 69 -180.0 180.0 MET 70 -180.0 180.0 LEU 71 -180.0 180.0 TRP 72 -180.0 180.0 ILE 73 -180.0 180.0 ASP 74 -180.0 180.0 GLY 75 -180.0 180.0 GLU 76 -180.0 180.0 PRO 77 -180.0 180.0 ASN 78 -180.0 180.0 ARG 79 -180.0 180.0 LEU 80 -180.0 180.0 LEU 81 -180.0 180.0 PHE 82 -180.0 180.0 GLN 83 -180.0 180.0 GLY 84 -180.0 180.0 VAL 85 -180.0 180.0 GLN 86 -180.0 180.0 ARG 87 -180.0 180.0 LEU 88 -180.0 180.0 TYR 89 -180.0 180.0 SER 90 -180.0 180.0 ALA 91 -180.0 180.0 ASP 92 -180.0 180.0 TRP 93 -180.0 180.0 ASP 94 -180.0 180.0 ARG 95 -180.0 180.0 PRO 96 -180.0 180.0 TRP 97 -180.0 180.0 GLY 98 -180.0 180.0 ASP 99 -180.0 180.0 GLU 100 -180.0 180.0 LYS 101 -180.0 180.0 PRO 102 -180.0 180.0 HIS 103 -180.0 180.0 SER 104 -180.0 180.0 THR 105 -180.0 180.0 MET 106 -180.0 180.0 VAL 107 -180.0 180.0 PHE 108 -180.0 180.0 ILE 109 -180.0 180.0 GLY 110 -180.0 180.0 ILE 111 -180.0 180.0 GLN 112 -180.0 180.0 LEU 113 -180.0 180.0 PRO 114 -180.0 180.0 GLU 115 -180.0 180.0 GLU 116 -180.0 180.0 GLU 117 -180.0 180.0 ILE 118 -180.0 180.0 ARG 119 -180.0 180.0 ALA 120 -180.0 180.0 ALA 121 -180.0 180.0 PHE 122 -180.0 180.0 ALA 123 -180.0 180.0 GLY 124 -180.0 180.0 LEU 125 -180.0 180.0 ARG 126 -180.0 180.0 LYS 127 -180.0 180.0 D 128 -180.0 180.0 NZ_START= 2 NZ_END= 127 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 GLY 2 0.000 0.000 0.000 165.479 167.131 LEU 3 94.524 0.000 1.939 159.116 -7.695 LEU 4 125.378 147.356 1.939 161.073 -5.801 PHE 5 120.034 -154.559 2.299 160.397 170.500 ASN 6 131.140 -161.499 1.684 143.367 115.467 THR 7 127.891 -173.562 1.393 141.474 -73.965 ASN 8 93.898 -166.766 1.684 98.581 -79.252 GLY 9 125.976 61.549 0.000 0.000 0.000 PHE 10 95.292 -91.505 2.299 108.000 -81.829 MET 11 111.090 172.469 2.142 148.260 74.899 LEU 12 90.597 158.439 1.939 115.033 -90.960 GLU 13 91.836 66.954 2.254 144.689 -54.085 GLU 14 91.919 41.209 2.254 148.992 -113.479 ASN 15 91.904 47.909 1.684 117.690 -91.985 VAL 16 92.619 44.611 1.410 110.993 -102.895 VAL 17 92.124 47.170 1.410 133.322 -130.042 SER 18 90.134 41.688 1.150 110.757 -73.703 THR 19 90.448 74.505 1.393 111.823 -99.184 LYS 20 94.233 38.673 2.541 117.477 -47.740 PRO 21 94.003 63.537 1.345 97.415 -73.043 ARG 22 108.286 -68.201 3.020 134.727 88.207 PHE 23 153.834 170.600 2.299 126.402 9.518 HIS 24 107.952 -169.222 2.113 147.350 154.883 PHE 25 123.795 -159.122 2.299 163.092 98.357 ILE 26 120.890 -168.102 1.776 149.428 98.912 ALA 27 118.576 -172.627 0.743 176.438 -84.810 ASP 28 126.375 -169.054 1.709 127.878 -134.457 LYS 29 113.307 -162.515 2.541 128.237 -127.930 GLN 30 109.594 -165.635 2.240 121.787 -102.712 ASN 31 91.494 -68.721 1.684 143.121 -140.611 ASP 32 96.761 -17.471 1.709 158.028 -152.193 ILE 33 120.730 94.316 1.776 139.895 38.579 SER 34 124.977 -144.776 1.150 127.481 -33.560 SER 35 124.536 -167.837 1.150 125.439 -146.087 ILE 36 123.899 -159.881 1.776 169.379 -49.934 VAL 37 128.251 -177.843 1.410 171.670 177.145 VAL 38 129.120 -165.600 1.410 160.315 -75.340 GLU 39 131.239 -173.044 2.254 149.140 167.056 LEU 40 120.758 -124.023 1.939 169.990 161.591 ASP 41 144.069 -135.602 1.709 97.481 -91.534 TYR 42 93.046 38.244 2.484 95.452 -108.818 PRO 43 113.657 69.301 1.345 99.680 -114.679 VAL 44 91.786 -78.521 1.410 146.105 -78.648 ASP 45 93.891 105.330 1.709 114.684 -63.876 ILE 46 93.223 40.937 1.776 121.037 -112.611 SER 47 97.032 37.530 1.150 108.338 -84.127 GLU 48 95.727 31.658 2.254 149.346 -152.329 VAL 49 92.748 41.331 1.410 130.210 -2.451 SER 50 93.203 45.332 1.150 104.492 -82.728 ARG 51 94.679 39.114 3.020 109.561 -87.649 VAL 52 92.927 37.226 1.410 129.807 -99.849 MET 53 91.916 45.749 2.142 108.977 -58.726 GLU 54 91.772 47.630 2.254 119.031 -105.695 ASN 55 95.772 40.774 1.684 112.055 -77.656 LEU 56 98.208 30.420 1.939 137.523 -41.700 LEU 57 93.585 38.296 1.939 147.809 -82.521 LEU 58 93.190 41.020 1.939 122.952 -103.201 GLU 59 93.508 46.348 2.254 109.323 -110.960 SER 60 94.026 36.305 1.150 106.622 -84.757 ALA 61 92.590 40.133 0.743 127.269 -77.986 ASP 62 91.023 54.841 1.709 128.056 -143.871 LYS 63 92.616 58.109 2.541 95.075 -75.223 LEU 64 108.181 43.106 1.939 146.953 -37.335 LEU 65 106.230 -75.663 1.939 125.065 -53.758 ARG 66 140.042 -177.918 3.020 128.286 -174.089 TYR 67 107.709 -162.560 2.484 151.885 0.124 LYS 68 135.739 -170.939 2.541 150.169 -91.748 GLY 69 124.018 -173.842 0.000 0.000 0.000 MET 70 122.698 -170.500 2.142 128.549 -128.716 LEU 71 125.986 -171.444 1.939 151.294 -5.602 TRP 72 131.752 -173.195 2.605 129.634 -92.826 ILE 73 108.975 -172.244 1.776 142.768 59.741 ASP 74 122.503 -165.957 1.709 133.016 -150.954 GLY 75 94.384 -174.797 0.000 0.000 0.000 GLU 76 96.811 99.905 2.254 149.119 11.945 PRO 77 94.275 -18.356 1.345 121.924 -137.250 ASN 78 110.447 -69.708 1.684 141.359 -27.564 ARG 79 135.112 176.663 3.020 108.781 42.805 LEU 80 114.741 -175.405 1.939 176.454 6.848 LEU 81 131.913 -173.804 1.939 140.015 123.200 PHE 82 111.679 -171.402 2.299 137.927 -128.153 GLN 83 128.063 -177.253 2.240 139.095 -125.309 GLY 84 117.296 -167.290 0.000 0.000 0.000 VAL 85 143.921 -79.774 1.410 123.424 -95.830 GLN 86 105.411 -28.263 2.240 111.193 -108.749 ARG 87 93.138 -11.835 3.020 135.637 -139.585 LEU 88 124.969 116.226 1.939 153.363 -109.881 TYR 89 132.050 -77.576 2.484 148.087 -27.679 SER 90 147.523 -162.143 1.150 122.021 -80.901 ALA 91 127.730 -153.700 0.743 124.272 -169.203 ASP 92 125.530 -171.106 1.709 120.937 -111.429 TRP 93 120.250 -166.935 2.605 122.744 156.464 ASP 94 133.978 -167.748 1.709 148.422 35.392 ARG 95 125.882 -155.710 3.020 109.962 155.771 PRO 96 127.864 -169.732 1.345 130.365 -131.209 TRP 97 139.885 -142.070 2.605 136.093 -124.691 GLY 98 128.708 154.835 0.000 0.000 0.000 ASP 99 102.719 -79.500 1.709 141.857 -131.976 GLU 100 93.290 -8.324 2.254 135.702 -3.005 LYS 101 121.988 84.925 2.541 106.767 131.359 PRO 102 118.309 -165.381 1.345 124.475 -133.788 HIS 103 122.459 -150.703 2.113 119.660 38.805 SER 104 123.576 -157.092 1.150 141.973 -75.490 THR 105 130.051 -167.061 1.393 139.615 -85.973 MET 106 125.813 -155.750 2.142 166.971 -29.017 VAL 107 131.255 -171.658 1.410 142.264 -84.894 PHE 108 120.489 -155.935 2.299 128.617 97.641 ILE 109 148.886 -159.611 1.776 111.854 -87.246 GLY 110 99.786 -147.385 0.000 0.000 0.000 ILE 111 154.245 -69.014 1.776 150.333 -104.602 GLN 112 93.905 -72.446 2.240 135.900 -135.075 LEU 113 91.629 32.825 1.939 114.632 -141.507 PRO 114 111.360 44.245 1.345 68.434 -59.097 GLU 115 94.843 0.409 2.254 144.614 80.250 GLU 116 88.433 66.490 2.254 109.753 -93.798 GLU 117 90.370 47.993 2.254 112.230 -57.070 ILE 118 91.974 44.488 1.776 141.418 -101.459 ARG 119 91.538 41.181 3.020 150.335 160.362 ALA 120 90.174 50.898 0.743 131.060 -76.388 ALA 121 90.293 48.414 0.743 128.162 -76.094 PHE 122 90.215 45.540 2.299 136.816 -116.954 ALA 123 90.789 50.907 0.743 127.327 -75.643 GLY 124 90.790 60.409 0.000 0.000 0.000 LEU 125 93.217 52.276 1.939 112.643 -70.070 ARG 126 92.490 79.533 3.020 101.294 91.572 LYS 127 93.418 170.143 2.541 104.113 -121.933 D 128 93.040 84.642 0.000 0.000 0.000 FTORS factor = 50.0000000000000 > ----------------------EEEEE-------EEEEE------HHHHHHHHHHHHHH-------EEEEEEE-- > ---EEEE----------------------EEEEEE---HHHHHHHHHHHH--- > $END Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Virtual-chain energies: EVDW= -5.006488E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 5.467209E+02 WEIGHT= 1.548640D+00 (SC-p) EES= -1.067603E+03 WEIGHT= 2.001600D-01 (p-p) EBE= -1.962811E+02 WEIGHT= 1.005720D+00 (bending) ESC= 4.242914E+02 WEIGHT= 6.764000D-02 (SC local) ETORS= 1.025242E+02 WEIGHT= 1.705370D+00 (torsional) ETORSD= -1.452032E+01 WEIGHT= 1.244420D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -7.213162E+02 WEIGHT= 9.158300D-01 (multi-body) ECORR5= 2.720249E+02 WEIGHT= 6.070000D-03 (multi-body) ECORR6= -3.107746E+02 WEIGHT= 2.316000D-02 (multi-body) EELLO= -1.990690E+02 WEIGHT= 1.510830D+00 (electrostatic-local) ETURN3= 1.141793E+02 WEIGHT= 2.007640D+00 (turns, 3rd order) ETURN4= 9.655725E+01 WEIGHT= 5.345000D-02 (turns, 4th order) ETURN6= 2.836933E+01 WEIGHT= 5.282000D-02 (turns, 6th order) EDIHC= 4.201207E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -6.064158E+02 (total) PP contact map: 1 GLY 2 VAL 37 2 GLY 2 VAL 38 3 LEU 3 ILE 36 4 LEU 3 VAL 37 5 LEU 3 VAL 38 6 LEU 4 SER 35 7 LEU 4 ILE 36 8 LEU 4 VAL 37 9 PHE 5 SER 34 10 PHE 5 SER 35 11 PHE 5 ILE 36 12 ASN 6 ASN 8 13 ASN 6 SER 34 14 ASN 6 SER 35 15 THR 7 GLY 9 16 THR 7 ILE 33 17 THR 7 SER 34 18 ASN 8 PHE 10 19 ASN 8 ILE 33 20 ASN 8 SER 34 21 GLY 9 MET 11 22 PHE 10 LEU 12 23 PHE 10 GLU 13 24 MET 11 GLU 13 25 MET 11 GLU 14 26 MET 11 ASN 15 27 LEU 12 GLU 14 28 LEU 12 ASN 15 29 LEU 12 VAL 16 30 GLU 13 ASN 15 31 GLU 13 VAL 16 32 GLU 13 VAL 17 33 GLU 14 VAL 16 34 GLU 14 VAL 17 35 ASN 15 VAL 17 36 ASN 15 SER 18 37 VAL 16 SER 18 38 VAL 16 THR 19 39 VAL 17 THR 19 40 VAL 17 LYS 20 41 VAL 17 PRO 21 42 VAL 17 ARG 22 43 SER 18 LYS 20 44 SER 18 PRO 21 45 THR 19 PRO 21 46 PRO 21 VAL 38 47 PRO 21 GLU 39 48 ARG 22 VAL 37 49 ARG 22 VAL 38 50 ARG 22 GLU 39 51 ARG 22 MET 70 52 ARG 22 LEU 71 53 PHE 23 ILE 36 54 PHE 23 VAL 37 55 PHE 23 VAL 38 56 PHE 23 GLY 69 57 PHE 23 MET 70 58 PHE 23 LEU 71 59 HIS 24 SER 35 60 HIS 24 ILE 36 61 HIS 24 VAL 37 62 HIS 24 LYS 68 63 HIS 24 GLY 69 64 HIS 24 MET 70 65 PHE 25 SER 34 66 PHE 25 SER 35 67 PHE 25 ILE 36 68 PHE 25 TYR 67 69 PHE 25 LYS 68 70 PHE 25 GLY 69 71 ILE 26 ILE 33 72 ILE 26 SER 34 73 ILE 26 SER 35 74 ILE 26 ARG 66 75 ILE 26 TYR 67 76 ILE 26 LYS 68 77 ALA 27 ASP 32 78 ALA 27 ILE 33 79 ALA 27 SER 34 80 ALA 27 LEU 65 81 ALA 27 ARG 66 82 ALA 27 TYR 67 83 ASP 28 GLN 30 84 ASP 28 ASN 31 85 ASP 28 ASP 32 86 ASP 28 ILE 33 87 ASP 28 LEU 64 88 ASP 28 LEU 65 89 ASP 28 ARG 66 90 LYS 29 ASN 31 91 LYS 29 ASP 32 92 LYS 29 LEU 64 93 LYS 29 LEU 65 94 GLN 30 ASP 32 95 VAL 38 VAL 44 96 GLU 39 ASP 41 97 GLU 39 VAL 44 98 LEU 40 TYR 42 99 LEU 40 PRO 43 100 LEU 40 VAL 44 101 ASP 41 PRO 43 102 TYR 42 VAL 44 103 PRO 43 ASP 45 104 PRO 43 ILE 46 105 PRO 43 SER 47 106 VAL 44 ILE 46 107 VAL 44 SER 47 108 VAL 44 GLU 48 109 ASP 45 SER 47 110 ASP 45 GLU 48 111 ASP 45 VAL 49 112 ILE 46 GLU 48 113 ILE 46 VAL 49 114 ILE 46 SER 50 115 SER 47 VAL 49 116 SER 47 SER 50 117 SER 47 ARG 51 118 GLU 48 SER 50 119 GLU 48 ARG 51 120 GLU 48 VAL 52 121 VAL 49 ARG 51 122 VAL 49 VAL 52 123 VAL 49 MET 53 124 SER 50 VAL 52 125 SER 50 MET 53 126 SER 50 GLU 54 127 ARG 51 MET 53 128 ARG 51 GLU 54 129 ARG 51 ASN 55 130 VAL 52 GLU 54 131 VAL 52 ASN 55 132 VAL 52 LEU 56 133 MET 53 ASN 55 134 MET 53 LEU 56 135 MET 53 LEU 57 136 GLU 54 LEU 56 137 GLU 54 LEU 57 138 GLU 54 LEU 58 139 ASN 55 LEU 57 140 ASN 55 LEU 58 141 ASN 55 GLU 59 142 LEU 56 LEU 58 143 LEU 56 GLU 59 144 LEU 56 SER 60 145 LEU 57 GLU 59 146 LEU 57 SER 60 147 LEU 57 ALA 61 148 LEU 58 SER 60 149 LEU 58 ALA 61 150 GLU 59 ALA 61 151 GLU 59 ASP 62 152 SER 60 ASP 62 153 SER 60 LYS 63 154 SER 60 LEU 64 155 ALA 61 LYS 63 156 ALA 61 LEU 64 157 ASP 62 LEU 64 158 TYR 67 GLN 83 159 LYS 68 LEU 81 160 LYS 68 PHE 82 161 LYS 68 GLN 83 162 GLY 69 LEU 80 163 GLY 69 LEU 81 164 GLY 69 PHE 82 165 MET 70 ARG 79 166 MET 70 LEU 80 167 MET 70 LEU 81 168 LEU 71 ASN 78 169 LEU 71 ARG 79 170 LEU 71 LEU 80 171 TRP 72 PRO 77 172 TRP 72 ASN 78 173 TRP 72 ARG 79 174 ILE 73 GLY 75 175 ILE 73 GLU 76 176 ILE 73 PRO 77 177 ILE 73 ASN 78 178 ASP 74 GLU 76 179 ASP 74 PRO 77 180 GLY 75 PRO 77 181 GLU 76 TRP 93 182 GLU 76 ASP 94 183 PRO 77 ASP 92 184 PRO 77 TRP 93 185 PRO 77 ASP 94 186 ASN 78 ALA 91 187 ASN 78 ASP 92 188 ASN 78 TRP 93 189 ARG 79 SER 90 190 ARG 79 ALA 91 191 ARG 79 ASP 92 192 LEU 80 TYR 89 193 LEU 80 SER 90 194 LEU 80 ALA 91 195 LEU 81 TYR 89 196 LEU 81 SER 90 197 PHE 82 LEU 88 198 PHE 82 TYR 89 199 PHE 82 GLY 110 200 GLN 83 VAL 85 201 GLN 83 GLN 86 202 GLN 83 ARG 87 203 GLN 83 GLY 110 204 GLY 84 GLN 86 205 GLY 84 GLY 110 206 GLY 84 ILE 111 207 VAL 85 ARG 87 208 VAL 85 ILE 109 209 VAL 85 GLY 110 210 VAL 85 ILE 111 211 VAL 85 GLN 112 212 GLN 86 ILE 109 213 GLN 86 GLY 110 214 ARG 87 PHE 108 215 ARG 87 ILE 109 216 LEU 88 VAL 107 217 LEU 88 PHE 108 218 LEU 88 ILE 109 219 TYR 89 MET 106 220 TYR 89 VAL 107 221 TYR 89 PHE 108 222 SER 90 THR 105 223 SER 90 MET 106 224 SER 90 VAL 107 225 ALA 91 SER 104 226 ALA 91 THR 105 227 ALA 91 MET 106 228 ASP 92 HIS 103 229 ASP 92 SER 104 230 ASP 92 THR 105 231 TRP 93 PRO 102 232 TRP 93 HIS 103 233 TRP 93 SER 104 234 ASP 94 LYS 101 235 ASP 94 PRO 102 236 ASP 94 HIS 103 237 ARG 95 GLU 100 238 ARG 95 LYS 101 239 ARG 95 PRO 102 240 PRO 96 GLY 98 241 PRO 96 ASP 99 242 PRO 96 GLU 100 243 PRO 96 LYS 101 244 TRP 97 ASP 99 245 TRP 97 GLU 100 246 GLY 98 GLU 100 247 PHE 108 LEU 113 248 ILE 109 ILE 111 249 ILE 109 GLN 112 250 ILE 109 LEU 113 251 ILE 109 PRO 114 252 GLY 110 GLN 112 253 GLY 110 LEU 113 254 GLY 110 PRO 114 255 GLY 110 GLU 115 256 ILE 111 LEU 113 257 ILE 111 PRO 114 258 ILE 111 GLU 115 259 GLN 112 PRO 114 260 GLN 112 GLU 115 261 LEU 113 GLU 115 262 LEU 113 GLU 116 263 PRO 114 GLU 116 264 PRO 114 GLU 117 265 PRO 114 ILE 118 266 GLU 115 GLU 117 267 GLU 115 ILE 118 268 GLU 115 ARG 119 269 GLU 116 ILE 118 270 GLU 116 ARG 119 271 GLU 116 ALA 120 272 GLU 117 ARG 119 273 GLU 117 ALA 120 274 GLU 117 ALA 121 275 ILE 118 ALA 120 276 ILE 118 ALA 121 277 ILE 118 PHE 122 278 ARG 119 ALA 121 279 ARG 119 PHE 122 280 ALA 120 PHE 122 281 ALA 120 ALA 123 282 ALA 121 ALA 123 283 ALA 121 GLY 124 284 PHE 122 GLY 124 285 PHE 122 LEU 125 286 ALA 123 LEU 125 287 GLY 124 ARG 126 Hairpins: PRO 21 ARG 22 PHE 23 HIS 24 PHE 25 ILE 26 ALA 27 ASP 28 LYS 29 GLU 39 VAL 38 VAL 37 ILE 36 SER 35 SER 34 ILE 33 ASP 32 ASN 31 TYR 67 LYS 68 GLY 69 MET 70 LEU 71 TRP 72 ILE 73 ASP 74 GLN 83 PHE 82 LEU 81 LEU 80 ARG 79 ASN 78 PRO 77 GLU 76 GLU 76 PRO 77 ASN 78 ARG 79 LEU 80 LEU 81 PHE 82 GLN 83 GLY 84 ASP 94 TRP 93 ASP 92 ALA 91 SER 90 TYR 89 LEU 88 ARG 87 GLN 86 VAL 85 GLN 86 ARG 87 LEU 88 TYR 89 SER 90 ALA 91 ASP 92 TRP 93 ASP 94 ARG 95 PRO 96 TRP 97 ILE111 GLY110 ILE109 PHE108 VAL107 MET106 THR105 SER104 HIS103 PRO102 LYS101 GLU100 ASP 99 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: -138.790696735955 VDW energy between peptide-group centers: -264.392414512063 Electrostatic contacts before pruning: 1 GLY 2 VAL 38 -0.34883 2 LEU 3 VAL 37 -0.91422 3 LEU 4 ILE 36 -1.01485 4 PHE 5 SER 35 -1.07724 5 ASN 6 SER 34 -0.85894 6 THR 7 ILE 33 -0.36905 7 THR 7 SER 34 -0.31362 8 ASN 8 ILE 33 -0.30164 9 PHE 10 LEU 12 -0.72283 10 PHE 10 GLU 13 -0.30465 11 MET 11 GLU 13 -1.20893 12 MET 11 GLU 14 -0.60662 13 LEU 12 GLU 14 -1.05541 14 LEU 12 ASN 15 -0.52690 15 GLU 13 ASN 15 -1.09401 16 GLU 13 VAL 16 -0.52298 17 GLU 14 VAL 16 -1.02939 18 GLU 14 VAL 17 -0.62084 19 ASN 15 VAL 17 -1.28121 20 VAL 16 SER 18 -0.64247 21 VAL 17 THR 19 -1.21252 22 VAL 17 LYS 20 -0.31190 23 SER 18 LYS 20 -0.62299 24 SER 18 PRO 21 -0.31449 25 PRO 21 GLU 39 -0.76173 26 ARG 22 VAL 38 -1.06556 27 ARG 22 GLU 39 -0.44803 28 ARG 22 LEU 71 -0.34447 29 PHE 23 VAL 37 -1.02140 30 PHE 23 MET 70 -0.72995 31 HIS 24 ILE 36 -1.09797 32 HIS 24 GLY 69 -0.78084 33 PHE 25 SER 35 -1.04153 34 PHE 25 LYS 68 -0.85223 35 ILE 26 SER 34 -1.01828 36 ILE 26 TYR 67 -0.93764 37 ALA 27 ILE 33 -1.13873 38 ALA 27 ARG 66 -1.18932 39 ASP 28 ASN 31 -0.30858 40 ASP 28 ASP 32 -1.06867 41 ASP 28 LEU 65 -0.90598 42 LYS 29 ASN 31 -1.36332 43 LYS 29 LEU 64 -0.33138 44 GLU 39 VAL 44 -0.33434 45 PRO 43 ASP 45 -0.86887 46 PRO 43 ILE 46 -0.56995 47 VAL 44 ILE 46 -0.96431 48 VAL 44 SER 47 -0.68246 49 VAL 44 GLU 48 -0.35948 50 ASP 45 SER 47 -0.94516 51 ASP 45 GLU 48 -0.65366 52 ILE 46 GLU 48 -0.97733 53 ILE 46 VAL 49 -0.54062 54 SER 47 VAL 49 -1.01315 55 SER 47 SER 50 -0.58755 56 GLU 48 SER 50 -1.04392 57 GLU 48 ARG 51 -0.71577 58 VAL 49 ARG 51 -1.09135 59 VAL 49 VAL 52 -0.64277 60 SER 50 VAL 52 -1.05458 61 SER 50 MET 53 -0.50837 62 ARG 51 MET 53 -1.06783 63 ARG 51 GLU 54 -0.56190 64 VAL 52 GLU 54 -1.02753 65 VAL 52 ASN 55 -0.68025 66 VAL 52 LEU 56 -0.38567 67 MET 53 ASN 55 -0.91029 68 MET 53 LEU 56 -0.62312 69 GLU 54 LEU 56 -0.88988 70 GLU 54 LEU 57 -0.60635 71 ASN 55 LEU 57 -1.06016 72 ASN 55 LEU 58 -0.53805 73 LEU 56 LEU 58 -0.96142 74 LEU 56 GLU 59 -0.61117 75 LEU 57 GLU 59 -1.11216 76 LEU 57 SER 60 -0.75026 77 LEU 58 SER 60 -1.08465 78 LEU 58 ALA 61 -0.44722 79 GLU 59 ALA 61 -0.91669 80 SER 60 ASP 62 -0.85014 81 ALA 61 LYS 63 -0.55622 82 TYR 67 GLN 83 -0.33698 83 LYS 68 PHE 82 -0.59878 84 GLY 69 LEU 81 -0.70618 85 MET 70 LEU 80 -0.76916 86 LEU 71 ARG 79 -0.88057 87 TRP 72 ASN 78 -1.04257 88 ILE 73 PRO 77 -0.71674 89 ASP 74 GLU 76 -1.18720 90 GLU 76 ASP 94 -0.30298 91 PRO 77 TRP 93 -0.93626 92 ASN 78 ASP 92 -1.04093 93 ARG 79 ALA 91 -1.08233 94 LEU 80 SER 90 -0.86365 95 LEU 81 TYR 89 -0.67214 96 PHE 82 LEU 88 -0.36433 97 GLN 83 GLY 110 -0.31811 98 GLY 84 GLN 86 -0.86864 99 GLY 84 GLY 110 -0.57870 100 GLN 86 ILE 109 -0.36639 101 ARG 87 ILE 109 -0.56146 102 LEU 88 PHE 108 -0.92263 103 LEU 88 ILE 109 -0.49040 104 TYR 89 VAL 107 -1.10831 105 SER 90 MET 106 -1.02064 106 ALA 91 THR 105 -1.10827 107 ASP 92 SER 104 -1.10712 108 TRP 93 HIS 103 -1.16976 109 ASP 94 PRO 102 -0.90438 110 ARG 95 LYS 101 -0.91060 111 PRO 96 GLU 100 -0.44840 112 TRP 97 ASP 99 -0.99665 113 ILE 109 LEU 113 -0.58944 114 GLY 110 GLN 112 -1.28757 115 GLY 110 LEU 113 -0.49208 116 GLY 110 PRO 114 -0.54625 117 ILE 111 PRO 114 -0.33280 118 ILE 111 GLU 115 -0.53243 119 GLN 112 GLU 115 -0.40085 120 LEU 113 GLU 115 -0.70492 121 PRO 114 GLU 116 -1.10184 122 PRO 114 GLU 117 -0.58447 123 GLU 115 GLU 117 -1.20802 124 GLU 115 ILE 118 -0.72134 125 GLU 116 ILE 118 -1.22293 126 GLU 116 ARG 119 -0.58244 127 GLU 117 ARG 119 -1.08555 128 GLU 117 ALA 120 -0.49433 129 ILE 118 ALA 120 -1.21059 130 ILE 118 ALA 121 -0.62513 131 ARG 119 ALA 121 -1.28421 132 ARG 119 PHE 122 -0.56025 133 ALA 120 PHE 122 -1.11956 134 ALA 120 ALA 123 -0.30801 135 ALA 121 ALA 123 -0.87775 136 PHE 122 GLY 124 -0.95372 Electrostatic contacts after pruning: 1 GLY 2 VAL 38 -0.34883 2 LEU 3 VAL 37 -0.91422 3 LEU 4 ILE 36 -1.01485 4 PHE 5 SER 35 -1.07724 5 ASN 6 SER 34 -0.85894 6 THR 7 ILE 33 -0.36905 7 PHE 10 LEU 12 -0.72283 8 PHE 10 GLU 13 -0.30465 9 MET 11 GLU 13 -1.20893 10 MET 11 GLU 14 -0.60662 11 LEU 12 GLU 14 -1.05541 12 LEU 12 ASN 15 -0.52690 13 GLU 13 ASN 15 -1.09401 14 GLU 13 VAL 16 -0.52298 15 GLU 14 VAL 16 -1.02939 16 GLU 14 VAL 17 -0.62084 17 ASN 15 VAL 17 -1.28121 18 VAL 16 SER 18 -0.64247 19 VAL 17 THR 19 -1.21252 20 VAL 17 LYS 20 -0.31190 21 SER 18 LYS 20 -0.62299 22 SER 18 PRO 21 -0.31449 23 PRO 21 GLU 39 -0.76173 24 ARG 22 VAL 38 -1.06556 25 ARG 22 LEU 71 -0.34447 26 PHE 23 VAL 37 -1.02140 27 PHE 23 MET 70 -0.72995 28 HIS 24 ILE 36 -1.09797 29 HIS 24 GLY 69 -0.78084 30 PHE 25 SER 35 -1.04153 31 PHE 25 LYS 68 -0.85223 32 ILE 26 SER 34 -1.01828 33 ILE 26 TYR 67 -0.93764 34 ALA 27 ILE 33 -1.13873 35 ALA 27 ARG 66 -1.18932 36 ASP 28 ASP 32 -1.06867 37 ASP 28 LEU 65 -0.90598 38 LYS 29 ASN 31 -1.36332 39 LYS 29 LEU 64 -0.33138 40 GLU 39 VAL 44 -0.33434 41 PRO 43 ASP 45 -0.86887 42 PRO 43 ILE 46 -0.56995 43 VAL 44 ILE 46 -0.96431 44 VAL 44 SER 47 -0.68246 45 VAL 44 GLU 48 -0.35948 46 ASP 45 SER 47 -0.94516 47 ASP 45 GLU 48 -0.65366 48 ILE 46 GLU 48 -0.97733 49 ILE 46 VAL 49 -0.54062 50 SER 47 VAL 49 -1.01315 51 SER 47 SER 50 -0.58755 52 GLU 48 SER 50 -1.04392 53 GLU 48 ARG 51 -0.71577 54 VAL 49 ARG 51 -1.09135 55 VAL 49 VAL 52 -0.64277 56 SER 50 VAL 52 -1.05458 57 SER 50 MET 53 -0.50837 58 ARG 51 MET 53 -1.06783 59 ARG 51 GLU 54 -0.56190 60 VAL 52 GLU 54 -1.02753 61 VAL 52 ASN 55 -0.68025 62 VAL 52 LEU 56 -0.38567 63 MET 53 ASN 55 -0.91029 64 MET 53 LEU 56 -0.62312 65 GLU 54 LEU 56 -0.88988 66 GLU 54 LEU 57 -0.60635 67 ASN 55 LEU 57 -1.06016 68 ASN 55 LEU 58 -0.53805 69 LEU 56 LEU 58 -0.96142 70 LEU 56 GLU 59 -0.61117 71 LEU 57 GLU 59 -1.11216 72 LEU 57 SER 60 -0.75026 73 LEU 58 SER 60 -1.08465 74 LEU 58 ALA 61 -0.44722 75 GLU 59 ALA 61 -0.91669 76 SER 60 ASP 62 -0.85014 77 ALA 61 LYS 63 -0.55622 78 TYR 67 GLN 83 -0.33698 79 LYS 68 PHE 82 -0.59878 80 GLY 69 LEU 81 -0.70618 81 MET 70 LEU 80 -0.76916 82 LEU 71 ARG 79 -0.88057 83 TRP 72 ASN 78 -1.04257 84 ILE 73 PRO 77 -0.71674 85 ASP 74 GLU 76 -1.18720 86 GLU 76 ASP 94 -0.30298 87 PRO 77 TRP 93 -0.93626 88 ASN 78 ASP 92 -1.04093 89 ARG 79 ALA 91 -1.08233 90 LEU 80 SER 90 -0.86365 91 LEU 81 TYR 89 -0.67214 92 PHE 82 LEU 88 -0.36433 93 GLY 84 GLN 86 -0.86864 94 GLY 84 GLY 110 -0.57870 95 ARG 87 ILE 109 -0.56146 96 LEU 88 PHE 108 -0.92263 97 TYR 89 VAL 107 -1.10831 98 SER 90 MET 106 -1.02064 99 ALA 91 THR 105 -1.10827 100 ASP 92 SER 104 -1.10712 101 TRP 93 HIS 103 -1.16976 102 ASP 94 PRO 102 -0.90438 103 ARG 95 LYS 101 -0.91060 104 PRO 96 GLU 100 -0.44840 105 TRP 97 ASP 99 -0.99665 106 ILE 109 LEU 113 -0.58944 107 GLY 110 GLN 112 -1.28757 108 GLY 110 PRO 114 -0.54625 109 ILE 111 PRO 114 -0.33280 110 ILE 111 GLU 115 -0.53243 111 LEU 113 GLU 115 -0.70492 112 PRO 114 GLU 116 -1.10184 113 PRO 114 GLU 117 -0.58447 114 GLU 115 GLU 117 -1.20802 115 GLU 115 ILE 118 -0.72134 116 GLU 116 ILE 118 -1.22293 117 GLU 116 ARG 119 -0.58244 118 GLU 117 ARG 119 -1.08555 119 GLU 117 ALA 120 -0.49433 120 ILE 118 ALA 120 -1.21059 121 ILE 118 ALA 121 -0.62513 122 ARG 119 ALA 121 -1.28421 123 ARG 119 PHE 122 -0.56025 124 ALA 120 PHE 122 -1.11956 125 ALA 120 ALA 123 -0.30801 126 ALA 121 ALA 123 -0.87775 127 PHE 122 GLY 124 -0.95372 antiparallel beta 1 1 7 38 32 antiparallel beta 2 20 29 39 30 antiparallel beta 3 21 29 71 63 antiparallel beta 4 66 74 83 75 antiparallel beta 5 75 82 94 87 antiparallel beta 6 86 97 109 98 Helix 1 10 18 Helix 2 43 62 Helix 3 110 115 Helix 4 116 124 UNRES seq: beta 2 8 39 33 beta 21 30 40 31 beta 22 30 72 64 beta 67 75 84 76 beta 76 83 95 88 beta 87 98 110 99 helix 11 19 helix 44 63 helix 111 116 helix 117 125 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation PP contact map: 1 GLY 2 VAL 37 2 GLY 2 VAL 38 3 LEU 3 ILE 36 4 LEU 3 VAL 37 5 LEU 3 VAL 38 6 LEU 4 SER 35 7 LEU 4 ILE 36 8 LEU 4 VAL 37 9 PHE 5 SER 34 10 PHE 5 SER 35 11 PHE 5 ILE 36 12 ASN 6 ASN 8 13 ASN 6 SER 34 14 ASN 6 SER 35 15 THR 7 GLY 9 16 THR 7 ILE 33 17 THR 7 SER 34 18 ASN 8 PHE 10 19 ASN 8 ILE 33 20 ASN 8 SER 34 21 GLY 9 MET 11 22 PHE 10 LEU 12 23 PHE 10 GLU 13 24 MET 11 GLU 13 25 MET 11 GLU 14 26 MET 11 ASN 15 27 LEU 12 GLU 14 28 LEU 12 ASN 15 29 LEU 12 VAL 16 30 GLU 13 ASN 15 31 GLU 13 VAL 16 32 GLU 13 VAL 17 33 GLU 14 VAL 16 34 GLU 14 VAL 17 35 ASN 15 VAL 17 36 ASN 15 SER 18 37 VAL 16 SER 18 38 VAL 16 THR 19 39 VAL 17 THR 19 40 VAL 17 LYS 20 41 VAL 17 PRO 21 42 VAL 17 ARG 22 43 SER 18 LYS 20 44 SER 18 PRO 21 45 THR 19 PRO 21 46 PRO 21 VAL 38 47 PRO 21 GLU 39 48 ARG 22 VAL 37 49 ARG 22 VAL 38 50 ARG 22 GLU 39 51 ARG 22 MET 70 52 ARG 22 LEU 71 53 PHE 23 ILE 36 54 PHE 23 VAL 37 55 PHE 23 VAL 38 56 PHE 23 GLY 69 57 PHE 23 MET 70 58 PHE 23 LEU 71 59 HIS 24 SER 35 60 HIS 24 ILE 36 61 HIS 24 VAL 37 62 HIS 24 LYS 68 63 HIS 24 GLY 69 64 HIS 24 MET 70 65 PHE 25 SER 34 66 PHE 25 SER 35 67 PHE 25 ILE 36 68 PHE 25 TYR 67 69 PHE 25 LYS 68 70 PHE 25 GLY 69 71 ILE 26 ILE 33 72 ILE 26 SER 34 73 ILE 26 SER 35 74 ILE 26 ARG 66 75 ILE 26 TYR 67 76 ILE 26 LYS 68 77 ALA 27 ASP 32 78 ALA 27 ILE 33 79 ALA 27 SER 34 80 ALA 27 LEU 65 81 ALA 27 ARG 66 82 ALA 27 TYR 67 83 ASP 28 GLN 30 84 ASP 28 ASN 31 85 ASP 28 ASP 32 86 ASP 28 ILE 33 87 ASP 28 LEU 64 88 ASP 28 LEU 65 89 ASP 28 ARG 66 90 LYS 29 ASN 31 91 LYS 29 ASP 32 92 LYS 29 LEU 64 93 LYS 29 LEU 65 94 GLN 30 ASP 32 95 VAL 38 VAL 44 96 GLU 39 ASP 41 97 GLU 39 VAL 44 98 LEU 40 TYR 42 99 LEU 40 PRO 43 100 LEU 40 VAL 44 101 ASP 41 PRO 43 102 TYR 42 VAL 44 103 PRO 43 ASP 45 104 PRO 43 ILE 46 105 PRO 43 SER 47 106 VAL 44 ILE 46 107 VAL 44 SER 47 108 VAL 44 GLU 48 109 ASP 45 SER 47 110 ASP 45 GLU 48 111 ASP 45 VAL 49 112 ILE 46 GLU 48 113 ILE 46 VAL 49 114 ILE 46 SER 50 115 SER 47 VAL 49 116 SER 47 SER 50 117 SER 47 ARG 51 118 GLU 48 SER 50 119 GLU 48 ARG 51 120 GLU 48 VAL 52 121 VAL 49 ARG 51 122 VAL 49 VAL 52 123 VAL 49 MET 53 124 SER 50 VAL 52 125 SER 50 MET 53 126 SER 50 GLU 54 127 ARG 51 MET 53 128 ARG 51 GLU 54 129 ARG 51 ASN 55 130 VAL 52 GLU 54 131 VAL 52 ASN 55 132 VAL 52 LEU 56 133 MET 53 ASN 55 134 MET 53 LEU 56 135 MET 53 LEU 57 136 GLU 54 LEU 56 137 GLU 54 LEU 57 138 GLU 54 LEU 58 139 ASN 55 LEU 57 140 ASN 55 LEU 58 141 ASN 55 GLU 59 142 LEU 56 LEU 58 143 LEU 56 GLU 59 144 LEU 56 SER 60 145 LEU 57 GLU 59 146 LEU 57 SER 60 147 LEU 57 ALA 61 148 LEU 58 SER 60 149 LEU 58 ALA 61 150 GLU 59 ALA 61 151 GLU 59 ASP 62 152 SER 60 ASP 62 153 SER 60 LYS 63 154 SER 60 LEU 64 155 ALA 61 LYS 63 156 ALA 61 LEU 64 157 ASP 62 LEU 64 158 TYR 67 GLN 83 159 LYS 68 LEU 81 160 LYS 68 PHE 82 161 LYS 68 GLN 83 162 GLY 69 LEU 80 163 GLY 69 LEU 81 164 GLY 69 PHE 82 165 MET 70 ARG 79 166 MET 70 LEU 80 167 MET 70 LEU 81 168 LEU 71 ASN 78 169 LEU 71 ARG 79 170 LEU 71 LEU 80 171 TRP 72 PRO 77 172 TRP 72 ASN 78 173 TRP 72 ARG 79 174 ILE 73 GLY 75 175 ILE 73 GLU 76 176 ILE 73 PRO 77 177 ILE 73 ASN 78 178 ASP 74 GLU 76 179 ASP 74 PRO 77 180 GLY 75 PRO 77 181 GLU 76 TRP 93 182 GLU 76 ASP 94 183 PRO 77 ASP 92 184 PRO 77 TRP 93 185 PRO 77 ASP 94 186 ASN 78 ALA 91 187 ASN 78 ASP 92 188 ASN 78 TRP 93 189 ARG 79 SER 90 190 ARG 79 ALA 91 191 ARG 79 ASP 92 192 LEU 80 TYR 89 193 LEU 80 SER 90 194 LEU 80 ALA 91 195 LEU 81 TYR 89 196 LEU 81 SER 90 197 PHE 82 LEU 88 198 PHE 82 TYR 89 199 PHE 82 GLY 110 200 GLN 83 VAL 85 201 GLN 83 GLN 86 202 GLN 83 ARG 87 203 GLN 83 GLY 110 204 GLY 84 GLN 86 205 GLY 84 GLY 110 206 GLY 84 ILE 111 207 VAL 85 ARG 87 208 VAL 85 ILE 109 209 VAL 85 GLY 110 210 VAL 85 ILE 111 211 VAL 85 GLN 112 212 GLN 86 ILE 109 213 GLN 86 GLY 110 214 ARG 87 PHE 108 215 ARG 87 ILE 109 216 LEU 88 VAL 107 217 LEU 88 PHE 108 218 LEU 88 ILE 109 219 TYR 89 MET 106 220 TYR 89 VAL 107 221 TYR 89 PHE 108 222 SER 90 THR 105 223 SER 90 MET 106 224 SER 90 VAL 107 225 ALA 91 SER 104 226 ALA 91 THR 105 227 ALA 91 MET 106 228 ASP 92 HIS 103 229 ASP 92 SER 104 230 ASP 92 THR 105 231 TRP 93 PRO 102 232 TRP 93 HIS 103 233 TRP 93 SER 104 234 ASP 94 LYS 101 235 ASP 94 PRO 102 236 ASP 94 HIS 103 237 ARG 95 GLU 100 238 ARG 95 LYS 101 239 ARG 95 PRO 102 240 PRO 96 GLY 98 241 PRO 96 ASP 99 242 PRO 96 GLU 100 243 PRO 96 LYS 101 244 TRP 97 ASP 99 245 TRP 97 GLU 100 246 GLY 98 GLU 100 247 PHE 108 LEU 113 248 ILE 109 ILE 111 249 ILE 109 GLN 112 250 ILE 109 LEU 113 251 ILE 109 PRO 114 252 GLY 110 GLN 112 253 GLY 110 LEU 113 254 GLY 110 PRO 114 255 GLY 110 GLU 115 256 ILE 111 LEU 113 257 ILE 111 PRO 114 258 ILE 111 GLU 115 259 GLN 112 PRO 114 260 GLN 112 GLU 115 261 LEU 113 GLU 115 262 LEU 113 GLU 116 263 PRO 114 GLU 116 264 PRO 114 GLU 117 265 PRO 114 ILE 118 266 GLU 115 GLU 117 267 GLU 115 ILE 118 268 GLU 115 ARG 119 269 GLU 116 ILE 118 270 GLU 116 ARG 119 271 GLU 116 ALA 120 272 GLU 117 ARG 119 273 GLU 117 ALA 120 274 GLU 117 ALA 121 275 ILE 118 ALA 120 276 ILE 118 ALA 121 277 ILE 118 PHE 122 278 ARG 119 ALA 121 279 ARG 119 PHE 122 280 ALA 120 PHE 122 281 ALA 120 ALA 123 282 ALA 121 ALA 123 283 ALA 121 GLY 124 284 PHE 122 GLY 124 285 PHE 122 LEU 125 286 ALA 123 LEU 125 287 GLY 124 ARG 126 Hairpins: PRO 21 ARG 22 PHE 23 HIS 24 PHE 25 ILE 26 ALA 27 ASP 28 LYS 29 GLU 39 VAL 38 VAL 37 ILE 36 SER 35 SER 34 ILE 33 ASP 32 ASN 31 TYR 67 LYS 68 GLY 69 MET 70 LEU 71 TRP 72 ILE 73 ASP 74 GLN 83 PHE 82 LEU 81 LEU 80 ARG 79 ASN 78 PRO 77 GLU 76 GLU 76 PRO 77 ASN 78 ARG 79 LEU 80 LEU 81 PHE 82 GLN 83 GLY 84 ASP 94 TRP 93 ASP 92 ALA 91 SER 90 TYR 89 LEU 88 ARG 87 GLN 86 VAL 85 GLN 86 ARG 87 LEU 88 TYR 89 SER 90 ALA 91 ASP 92 TRP 93 ASP 94 ARG 95 PRO 96 TRP 97 ILE111 GLY110 ILE109 PHE108 VAL107 MET106 THR105 SER104 HIS103 PRO102 LYS101 GLU100 ASP 99 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: -138.789988695844 VDW energy between peptide-group centers: -264.392689417150 Electrostatic contacts before pruning: 1 GLY 2 VAL 38 -0.34879 2 LEU 3 VAL 37 -0.91420 3 LEU 4 ILE 36 -1.01483 4 PHE 5 SER 35 -1.07727 5 ASN 6 SER 34 -0.85901 6 THR 7 ILE 33 -0.36908 7 THR 7 SER 34 -0.31364 8 ASN 8 ILE 33 -0.30160 9 PHE 10 LEU 12 -0.72281 10 PHE 10 GLU 13 -0.30464 11 MET 11 GLU 13 -1.20894 12 MET 11 GLU 14 -0.60661 13 LEU 12 GLU 14 -1.05538 14 LEU 12 ASN 15 -0.52687 15 GLU 13 ASN 15 -1.09397 16 GLU 13 VAL 16 -0.52296 17 GLU 14 VAL 16 -1.02936 18 GLU 14 VAL 17 -0.62084 19 ASN 15 VAL 17 -1.28121 20 VAL 16 SER 18 -0.64246 21 VAL 17 THR 19 -1.21248 22 VAL 17 LYS 20 -0.31188 23 SER 18 LYS 20 -0.62295 24 SER 18 PRO 21 -0.31447 25 PRO 21 GLU 39 -0.76158 26 ARG 22 VAL 38 -1.06550 27 ARG 22 GLU 39 -0.44812 28 ARG 22 LEU 71 -0.34441 29 PHE 23 VAL 37 -1.02139 30 PHE 23 MET 70 -0.72987 31 HIS 24 ILE 36 -1.09794 32 HIS 24 GLY 69 -0.78080 33 PHE 25 SER 35 -1.04153 34 PHE 25 LYS 68 -0.85219 35 ILE 26 SER 34 -1.01831 36 ILE 26 TYR 67 -0.93761 37 ALA 27 ILE 33 -1.13876 38 ALA 27 ARG 66 -1.18934 39 ASP 28 ASN 31 -0.30860 40 ASP 28 ASP 32 -1.06869 41 ASP 28 LEU 65 -0.90598 42 LYS 29 ASN 31 -1.36334 43 LYS 29 LEU 64 -0.33139 44 GLU 39 VAL 44 -0.33441 45 PRO 43 ASP 45 -0.86863 46 PRO 43 ILE 46 -0.57001 47 VAL 44 ILE 46 -0.96414 48 VAL 44 SER 47 -0.68245 49 VAL 44 GLU 48 -0.35974 50 ASP 45 SER 47 -0.94490 51 ASP 45 GLU 48 -0.65354 52 ILE 46 GLU 48 -0.97731 53 ILE 46 VAL 49 -0.54066 54 SER 47 VAL 49 -1.01317 55 SER 47 SER 50 -0.58761 56 GLU 48 SER 50 -1.04400 57 GLU 48 ARG 51 -0.71579 58 VAL 49 ARG 51 -1.09137 59 VAL 49 VAL 52 -0.64273 60 SER 50 VAL 52 -1.05461 61 SER 50 MET 53 -0.50836 62 ARG 51 MET 53 -1.06784 63 ARG 51 GLU 54 -0.56190 64 VAL 52 GLU 54 -1.02752 65 VAL 52 ASN 55 -0.68022 66 VAL 52 LEU 56 -0.38562 67 MET 53 ASN 55 -0.91026 68 MET 53 LEU 56 -0.62307 69 GLU 54 LEU 56 -0.88988 70 GLU 54 LEU 57 -0.60637 71 ASN 55 LEU 57 -1.06019 72 ASN 55 LEU 58 -0.53807 73 LEU 56 LEU 58 -0.96139 74 LEU 56 GLU 59 -0.61112 75 LEU 57 GLU 59 -1.11213 76 LEU 57 SER 60 -0.75025 77 LEU 58 SER 60 -1.08467 78 LEU 58 ALA 61 -0.44724 79 GLU 59 ALA 61 -0.91672 80 SER 60 ASP 62 -0.85017 81 ALA 61 LYS 63 -0.55619 82 TYR 67 GLN 83 -0.33692 83 LYS 68 PHE 82 -0.59878 84 GLY 69 LEU 81 -0.70619 85 MET 70 LEU 80 -0.76917 86 LEU 71 ARG 79 -0.88060 87 TRP 72 ASN 78 -1.04263 88 ILE 73 PRO 77 -0.71684 89 ASP 74 GLU 76 -1.18732 90 GLU 76 ASP 94 -0.30298 91 PRO 77 TRP 93 -0.93626 92 ASN 78 ASP 92 -1.04096 93 ARG 79 ALA 91 -1.08238 94 LEU 80 SER 90 -0.86366 95 LEU 81 TYR 89 -0.67218 96 PHE 82 LEU 88 -0.36434 97 GLN 83 GLY 110 -0.31808 98 GLY 84 GLN 86 -0.86862 99 GLY 84 GLY 110 -0.57868 100 GLN 86 ILE 109 -0.36643 101 ARG 87 ILE 109 -0.56147 102 LEU 88 PHE 108 -0.92261 103 LEU 88 ILE 109 -0.49039 104 TYR 89 VAL 107 -1.10826 105 SER 90 MET 106 -1.02058 106 ALA 91 THR 105 -1.10821 107 ASP 92 SER 104 -1.10708 108 TRP 93 HIS 103 -1.16975 109 ASP 94 PRO 102 -0.90441 110 ARG 95 LYS 101 -0.91065 111 PRO 96 GLU 100 -0.44842 112 TRP 97 ASP 99 -0.99666 113 ILE 109 LEU 113 -0.58944 114 GLY 110 GLN 112 -1.28751 115 GLY 110 LEU 113 -0.49202 116 GLY 110 PRO 114 -0.54626 117 ILE 111 PRO 114 -0.33273 118 ILE 111 GLU 115 -0.53254 119 GLN 112 GLU 115 -0.40085 120 LEU 113 GLU 115 -0.70496 121 PRO 114 GLU 116 -1.10185 122 PRO 114 GLU 117 -0.58444 123 GLU 115 GLU 117 -1.20811 124 GLU 115 ILE 118 -0.72125 125 GLU 116 ILE 118 -1.22292 126 GLU 116 ARG 119 -0.58244 127 GLU 117 ARG 119 -1.08563 128 GLU 117 ALA 120 -0.49441 129 ILE 118 ALA 120 -1.21063 130 ILE 118 ALA 121 -0.62512 131 ARG 119 ALA 121 -1.28420 132 ARG 119 PHE 122 -0.56012 133 ALA 120 PHE 122 -1.11949 134 ALA 120 ALA 123 -0.30793 135 ALA 121 ALA 123 -0.87772 136 PHE 122 GLY 124 -0.95359 Electrostatic contacts after pruning: 1 GLY 2 VAL 38 -0.34879 2 LEU 3 VAL 37 -0.91420 3 LEU 4 ILE 36 -1.01483 4 PHE 5 SER 35 -1.07727 5 ASN 6 SER 34 -0.85901 6 THR 7 ILE 33 -0.36908 7 PHE 10 LEU 12 -0.72281 8 PHE 10 GLU 13 -0.30464 9 MET 11 GLU 13 -1.20894 10 MET 11 GLU 14 -0.60661 11 LEU 12 GLU 14 -1.05538 12 LEU 12 ASN 15 -0.52687 13 GLU 13 ASN 15 -1.09397 14 GLU 13 VAL 16 -0.52296 15 GLU 14 VAL 16 -1.02936 16 GLU 14 VAL 17 -0.62084 17 ASN 15 VAL 17 -1.28121 18 VAL 16 SER 18 -0.64246 19 VAL 17 THR 19 -1.21248 20 VAL 17 LYS 20 -0.31188 21 SER 18 LYS 20 -0.62295 22 SER 18 PRO 21 -0.31447 23 PRO 21 GLU 39 -0.76158 24 ARG 22 VAL 38 -1.06550 25 ARG 22 LEU 71 -0.34441 26 PHE 23 VAL 37 -1.02139 27 PHE 23 MET 70 -0.72987 28 HIS 24 ILE 36 -1.09794 29 HIS 24 GLY 69 -0.78080 30 PHE 25 SER 35 -1.04153 31 PHE 25 LYS 68 -0.85219 32 ILE 26 SER 34 -1.01831 33 ILE 26 TYR 67 -0.93761 34 ALA 27 ILE 33 -1.13876 35 ALA 27 ARG 66 -1.18934 36 ASP 28 ASP 32 -1.06869 37 ASP 28 LEU 65 -0.90598 38 LYS 29 ASN 31 -1.36334 39 LYS 29 LEU 64 -0.33139 40 GLU 39 VAL 44 -0.33441 41 PRO 43 ASP 45 -0.86863 42 PRO 43 ILE 46 -0.57001 43 VAL 44 ILE 46 -0.96414 44 VAL 44 SER 47 -0.68245 45 VAL 44 GLU 48 -0.35974 46 ASP 45 SER 47 -0.94490 47 ASP 45 GLU 48 -0.65354 48 ILE 46 GLU 48 -0.97731 49 ILE 46 VAL 49 -0.54066 50 SER 47 VAL 49 -1.01317 51 SER 47 SER 50 -0.58761 52 GLU 48 SER 50 -1.04400 53 GLU 48 ARG 51 -0.71579 54 VAL 49 ARG 51 -1.09137 55 VAL 49 VAL 52 -0.64273 56 SER 50 VAL 52 -1.05461 57 SER 50 MET 53 -0.50836 58 ARG 51 MET 53 -1.06784 59 ARG 51 GLU 54 -0.56190 60 VAL 52 GLU 54 -1.02752 61 VAL 52 ASN 55 -0.68022 62 VAL 52 LEU 56 -0.38562 63 MET 53 ASN 55 -0.91026 64 MET 53 LEU 56 -0.62307 65 GLU 54 LEU 56 -0.88988 66 GLU 54 LEU 57 -0.60637 67 ASN 55 LEU 57 -1.06019 68 ASN 55 LEU 58 -0.53807 69 LEU 56 LEU 58 -0.96139 70 LEU 56 GLU 59 -0.61112 71 LEU 57 GLU 59 -1.11213 72 LEU 57 SER 60 -0.75025 73 LEU 58 SER 60 -1.08467 74 LEU 58 ALA 61 -0.44724 75 GLU 59 ALA 61 -0.91672 76 SER 60 ASP 62 -0.85017 77 ALA 61 LYS 63 -0.55619 78 TYR 67 GLN 83 -0.33692 79 LYS 68 PHE 82 -0.59878 80 GLY 69 LEU 81 -0.70619 81 MET 70 LEU 80 -0.76917 82 LEU 71 ARG 79 -0.88060 83 TRP 72 ASN 78 -1.04263 84 ILE 73 PRO 77 -0.71684 85 ASP 74 GLU 76 -1.18732 86 GLU 76 ASP 94 -0.30298 87 PRO 77 TRP 93 -0.93626 88 ASN 78 ASP 92 -1.04096 89 ARG 79 ALA 91 -1.08238 90 LEU 80 SER 90 -0.86366 91 LEU 81 TYR 89 -0.67218 92 PHE 82 LEU 88 -0.36434 93 GLY 84 GLN 86 -0.86862 94 GLY 84 GLY 110 -0.57868 95 ARG 87 ILE 109 -0.56147 96 LEU 88 PHE 108 -0.92261 97 TYR 89 VAL 107 -1.10826 98 SER 90 MET 106 -1.02058 99 ALA 91 THR 105 -1.10821 100 ASP 92 SER 104 -1.10708 101 TRP 93 HIS 103 -1.16975 102 ASP 94 PRO 102 -0.90441 103 ARG 95 LYS 101 -0.91065 104 PRO 96 GLU 100 -0.44842 105 TRP 97 ASP 99 -0.99666 106 ILE 109 LEU 113 -0.58944 107 GLY 110 GLN 112 -1.28751 108 GLY 110 PRO 114 -0.54626 109 ILE 111 PRO 114 -0.33273 110 ILE 111 GLU 115 -0.53254 111 LEU 113 GLU 115 -0.70496 112 PRO 114 GLU 116 -1.10185 113 PRO 114 GLU 117 -0.58444 114 GLU 115 GLU 117 -1.20811 115 GLU 115 ILE 118 -0.72125 116 GLU 116 ILE 118 -1.22292 117 GLU 116 ARG 119 -0.58244 118 GLU 117 ARG 119 -1.08563 119 GLU 117 ALA 120 -0.49441 120 ILE 118 ALA 120 -1.21063 121 ILE 118 ALA 121 -0.62512 122 ARG 119 ALA 121 -1.28420 123 ARG 119 PHE 122 -0.56012 124 ALA 120 PHE 122 -1.11949 125 ALA 120 ALA 123 -0.30793 126 ALA 121 ALA 123 -0.87772 127 PHE 122 GLY 124 -0.95359 antiparallel beta 1 1 7 38 32 antiparallel beta 2 20 29 39 30 antiparallel beta 3 21 29 71 63 antiparallel beta 4 66 74 83 75 antiparallel beta 5 75 82 94 87 antiparallel beta 6 86 97 109 98 Helix 1 10 18 Helix 2 43 62 Helix 3 110 115 Helix 4 116 124 UNRES seq: beta 2 8 39 33 beta 21 30 40 31 beta 22 30 72 64 beta 67 75 84 76 beta 76 83 95 88 beta 87 98 110 99 helix 11 19 helix 44 63 helix 111 116 helix 117 125 Virtual-chain energies: EVDW= -5.006436E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 5.467175E+02 WEIGHT= 1.548640D+00 (SC-p) EES= -1.067605E+03 WEIGHT= 2.001600D-01 (p-p) EBE= -1.962829E+02 WEIGHT= 1.005720D+00 (bending) ESC= 4.243001E+02 WEIGHT= 6.764000D-02 (SC local) ETORS= 1.025256E+02 WEIGHT= 1.705370D+00 (torsional) ETORSD= -1.452001E+01 WEIGHT= 1.244420D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -7.213163E+02 WEIGHT= 9.158300D-01 (multi-body) ECORR5= 2.719895E+02 WEIGHT= 6.070000D-03 (multi-body) ECORR6= -3.108018E+02 WEIGHT= 2.316000D-02 (multi-body) EELLO= -1.990676E+02 WEIGHT= 1.510830D+00 (electrostatic-local) ETURN3= 1.141778E+02 WEIGHT= 2.007640D+00 (turns, 3rd order) ETURN4= 9.655476E+01 WEIGHT= 5.345000D-02 (turns, 4th order) ETURN6= 2.836880E+01 WEIGHT= 5.282000D-02 (turns, 6th order) EDIHC= 4.202374E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -6.064159E+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 GLY 2 0.000 0.000 0.000 165.479 167.131 LEU 3 94.524 0.000 1.939 159.114 -7.700 LEU 4 125.375 147.356 1.939 161.076 -5.796 PHE 5 120.034 -154.555 2.299 160.397 170.494 ASN 6 131.140 -161.499 1.684 143.364 115.464 THR 7 127.892 -173.562 1.393 141.474 -73.965 ASN 8 93.898 -166.766 1.684 98.581 -79.252 GLY 9 125.976 61.548 0.000 0.000 0.000 PHE 10 95.292 -91.504 2.299 108.000 -81.829 MET 11 111.090 172.469 2.142 148.263 74.902 LEU 12 90.597 158.441 1.939 115.036 -90.958 GLU 13 91.836 66.956 2.254 144.691 -54.088 GLU 14 91.920 41.208 2.254 148.989 -113.480 ASN 15 91.904 47.909 1.684 117.690 -91.987 VAL 16 92.620 44.612 1.410 110.994 -102.895 VAL 17 92.125 47.170 1.410 133.322 -130.041 SER 18 90.135 41.686 1.150 110.757 -73.704 THR 19 90.448 74.505 1.393 111.824 -99.187 LYS 20 94.234 38.674 2.541 117.476 -47.741 PRO 21 94.004 63.537 1.345 97.414 -73.036 ARG 22 108.285 -68.203 3.020 134.728 88.204 PHE 23 153.833 170.601 2.299 126.404 9.521 HIS 24 107.952 -169.218 2.113 147.350 154.883 PHE 25 123.795 -159.123 2.299 163.094 98.366 ILE 26 120.891 -168.103 1.776 149.428 98.912 ALA 27 118.576 -172.627 0.743 176.438 -84.810 ASP 28 126.376 -169.054 1.709 127.879 -134.457 LYS 29 113.306 -162.514 2.541 128.236 -127.930 GLN 30 109.594 -165.635 2.240 121.783 -102.716 ASN 31 91.494 -68.720 1.684 143.121 -140.611 ASP 32 96.761 -17.471 1.709 158.028 -152.195 ILE 33 120.730 94.316 1.776 139.896 38.577 SER 34 124.976 -144.776 1.150 127.481 -33.560 SER 35 124.537 -167.837 1.150 125.439 -146.086 ILE 36 123.898 -159.882 1.776 169.375 -49.935 VAL 37 128.249 -177.844 1.410 171.671 177.168 VAL 38 129.119 -165.601 1.410 160.313 -75.326 GLU 39 131.241 -173.044 2.254 149.140 167.064 LEU 40 120.750 -124.023 1.939 170.004 161.433 ASP 41 144.098 -135.568 1.709 97.460 -91.515 TYR 42 93.045 38.192 2.484 95.458 -108.791 PRO 43 113.674 69.321 1.345 99.661 -114.673 VAL 44 91.790 -78.489 1.410 146.107 -78.650 ASP 45 93.894 105.269 1.709 114.710 -63.854 ILE 46 93.230 40.930 1.776 121.046 -112.633 SER 47 97.036 37.512 1.150 108.340 -84.116 GLU 48 95.729 31.659 2.254 149.369 -152.305 VAL 49 92.748 41.328 1.410 130.204 -2.444 SER 50 93.203 45.332 1.150 104.494 -82.725 ARG 51 94.678 39.113 3.020 109.559 -87.645 VAL 52 92.927 37.229 1.410 129.813 -99.844 MET 53 91.915 45.751 2.142 108.973 -58.729 GLU 54 91.772 47.630 2.254 119.034 -105.693 ASN 55 95.772 40.773 1.684 112.056 -77.656 LEU 56 98.208 30.421 1.939 137.522 -41.692 LEU 57 93.584 38.297 1.939 147.797 -82.516 LEU 58 93.190 41.018 1.939 122.954 -103.200 GLU 59 93.509 46.348 2.254 109.324 -110.959 SER 60 94.025 36.306 1.150 106.624 -84.758 ALA 61 92.590 40.133 0.743 127.269 -77.986 ASP 62 91.022 54.841 1.709 128.056 -143.872 LYS 63 92.616 58.108 2.541 95.075 -75.222 LEU 64 108.181 43.109 1.939 146.952 -37.333 LEU 65 106.229 -75.664 1.939 125.066 -53.756 ARG 66 140.043 -177.920 3.020 128.284 -174.089 TYR 67 107.708 -162.560 2.484 151.881 0.112 LYS 68 135.738 -170.941 2.541 150.168 -91.758 GLY 69 124.019 -173.842 0.000 0.000 0.000 MET 70 122.699 -170.500 2.142 128.549 -128.715 LEU 71 125.987 -171.443 1.939 151.294 -5.601 TRP 72 131.749 -173.196 2.605 129.633 -92.824 ILE 73 108.976 -172.242 1.776 142.769 59.745 ASP 74 122.501 -165.958 1.709 133.018 -150.961 GLY 75 94.384 -174.799 0.000 0.000 0.000 GLU 76 96.810 99.904 2.254 149.116 11.969 PRO 77 94.274 -18.354 1.345 121.926 -137.252 ASN 78 110.447 -69.711 1.684 141.357 -27.565 ARG 79 135.110 176.662 3.020 108.781 42.805 LEU 80 114.741 -175.404 1.939 176.454 6.841 LEU 81 131.909 -173.802 1.939 140.016 123.200 PHE 82 111.676 -171.403 2.299 137.927 -128.150 GLN 83 128.066 -177.253 2.240 139.094 -125.311 GLY 84 117.296 -167.290 0.000 0.000 0.000 VAL 85 143.921 -79.774 1.410 123.422 -95.828 GLN 86 105.412 -28.261 2.240 111.180 -108.732 ARG 87 93.138 -11.835 3.020 135.637 -139.584 LEU 88 124.970 116.226 1.939 153.364 -109.872 TYR 89 132.049 -77.575 2.484 148.089 -27.680 SER 90 147.522 -162.144 1.150 122.024 -80.901 ALA 91 127.728 -153.699 0.743 124.272 -169.205 ASP 92 125.529 -171.105 1.709 120.940 -111.427 TRP 93 120.251 -166.934 2.605 122.742 156.462 ASP 94 133.978 -167.747 1.709 148.424 35.392 ARG 95 125.883 -155.712 3.020 109.959 155.768 PRO 96 127.864 -169.733 1.345 130.366 -131.209 TRP 97 139.886 -142.071 2.605 136.094 -124.692 GLY 98 128.708 154.835 0.000 0.000 0.000 ASP 99 102.718 -79.500 1.709 141.857 -131.976 GLU 100 93.290 -8.323 2.254 135.702 -3.006 LYS 101 121.989 84.925 2.541 106.767 131.358 PRO 102 118.309 -165.381 1.345 124.475 -133.789 HIS 103 122.457 -150.703 2.113 119.660 38.805 SER 104 123.577 -157.094 1.150 141.971 -75.503 THR 105 130.052 -167.063 1.393 139.614 -85.969 MET 106 125.814 -155.750 2.142 166.972 -29.031 VAL 107 131.255 -171.657 1.410 142.264 -84.893 PHE 108 120.488 -155.935 2.299 128.617 97.642 ILE 109 148.887 -159.611 1.776 111.856 -87.246 GLY 110 99.784 -147.384 0.000 0.000 0.000 ILE 111 154.245 -69.014 1.776 150.332 -104.598 GLN 112 93.905 -72.448 2.240 135.910 -135.084 LEU 113 91.629 32.827 1.939 114.636 -141.500 PRO 114 111.365 44.242 1.345 68.424 -59.088 GLU 115 94.843 0.406 2.254 144.618 80.198 GLU 116 88.433 66.487 2.254 109.757 -93.783 GLU 117 90.368 47.995 2.254 112.225 -57.070 ILE 118 91.972 44.491 1.776 141.416 -101.457 ARG 119 91.538 41.186 3.020 150.346 160.367 ALA 120 90.173 50.896 0.743 131.059 -76.389 ALA 121 90.293 48.414 0.743 128.161 -76.091 PHE 122 90.215 45.542 2.299 136.816 -116.958 ALA 123 90.788 50.913 0.743 127.327 -75.642 GLY 124 90.790 60.411 0.000 0.000 0.000 LEU 125 93.218 52.280 1.939 112.644 -70.081 ARG 126 92.490 79.540 3.020 101.311 91.610 LYS 127 93.418 170.149 2.541 104.117 -121.923 D 128 93.040 84.644 0.000 0.000 0.000 SUMSL return code: 4 # of energy evaluations: 256 # of energy evaluations/sec: 7.215 Processor 0 is finishing work. Total time 35.6342350000000 sec