-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1DKZ-gab-ene.inp Output file : 1DKZ-gab-ene.out_GB000 Sidechain potential file : /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k SCp potential file : /users/adam/unres/PARAM/scp.parm Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/adam/unres/PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm Threading database : /users/adam/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 4/25/08 7:29PM by adam ++++ Compile info ++++ Version 2.3 build 3385 compiled Mon Feb 20 13:36:59 2012 compiled by aks255@matrix.chem.cornell.edu OS name: Linux OS release: 2.6.34.8-68.fc13.x86_64 OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 flags: CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\ -DPGI -DSPLITELE -DISNAN -DAMD64 \\ -DPROCOR -DLANG0 \\ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC INSTALL_DIR = /users/software/mpich-1.2.7p1_int... FC= ifort OPT = -O3 -ip -w CFLAGS = -DSGI -c FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... BIN = ../bin/unres_Tc_procor_oldparm_em64-D-sym... LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l... ARCH = LINUX PP = /lib/cpp -P object = unres.o arcos.o cartprint.o chainbuild... ++++ End of compile info ++++ Potential is GB , exponents are 6 12 Disulfide bridge parameters: S-S bridge energy: -5.50 d0cm: 3.78 akcm: 15.10 akth: 11.00 akct: 12.00 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 MPI: node= 0 iseed= -3059743 ran_num 0.781354584299726 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 1 DISTCHAINMAX 100.000000000000 Library routine used to diagonalize matrices. Energy-term weights (unscaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlation) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Hydrogen-bonding correlation between contact pairs of peptide groups Scaling factor of 1,4 SC-p interactions: 0.400 General scaling factor of SC-p interactions: 1.000 Energy-term weights (scaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlatkion) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Reference temperature for weights calculation: 300.000000000000 Parameters of the SS-bond potential: D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 EBR -5.50000000000000 PDB data will be read from file 1DKZ.pdb 2 6 VAL 65.777 121.306 46.779 3 5 LEU 65.714 123.947 44.045 4 5 LEU 65.434 121.192 41.436 5 5 LEU 64.778 117.442 41.198 6 16 ASP 66.110 114.854 38.743 7 6 VAL 62.982 113.037 37.571 8 11 THR 61.870 110.458 35.021 9 20 PRO 59.695 112.289 32.485 10 5 LEU 57.857 109.143 31.317 11 12 SER 57.121 105.673 32.685 12 5 LEU 59.700 102.881 32.202 13 10 GLY 58.770 99.204 31.989 14 4 ILE 58.655 96.082 29.850 15 15 GLU 56.418 94.330 27.399 16 11 THR 54.304 91.528 28.856 17 2 MET 52.016 88.922 27.234 18 10 GLY 49.294 90.540 25.151 19 10 GLY 51.631 93.257 23.870 20 6 VAL 50.920 95.521 26.827 21 2 MET 53.421 97.781 28.572 22 11 THR 53.949 96.882 32.198 23 11 THR 55.474 99.726 34.197 24 5 LEU 58.410 99.117 36.528 25 4 ILE 59.214 102.797 37.264 26 9 ALA 56.392 105.341 37.161 27 19 LYS 56.382 108.743 35.505 28 14 ASN 57.822 111.611 37.547 29 11 THR 59.804 109.382 39.849 30 11 THR 62.903 111.025 41.279 31 4 ILE 66.204 109.242 40.680 32 20 PRO 68.231 107.368 41.802 33 11 THR 65.576 104.663 42.126 34 19 LYS 65.455 100.853 41.987 35 17 HIS 62.275 98.815 41.474 36 12 SER 61.700 95.126 40.751 37 13 GLN 58.911 92.695 39.878 38 6 VAL 58.829 88.952 39.192 39 3 PHE 57.427 87.661 35.908 40 12 SER 57.120 84.186 34.419 41 11 THR 56.934 82.270 31.154 42 9 ALA 53.898 82.384 28.872 43 15 GLU 54.390 78.840 27.508 44 16 ASP 55.146 75.362 28.902 45 14 ASN 58.804 74.371 28.643 46 13 GLN 59.739 77.922 27.550 47 12 SER 63.534 78.166 27.595 48 9 ALA 63.951 81.936 27.358 49 6 VAL 62.139 85.228 27.922 50 12 SER 62.654 88.418 25.924 51 4 ILE 62.916 91.644 27.933 52 17 HIS 61.747 94.530 25.775 53 6 VAL 62.427 97.786 27.640 54 5 LEU 59.887 100.550 27.051 55 13 GLN 59.557 104.267 27.811 56 10 GLY 56.140 105.914 27.545 57 15 GLU 52.596 106.292 28.892 58 18 ARG 50.698 104.104 26.420 59 19 LYS 49.063 100.785 27.334 60 18 ARG 50.090 99.192 24.051 61 9 ALA 53.798 98.353 24.178 62 9 ALA 54.100 99.174 20.457 63 16 ASP 52.947 102.766 21.053 64 14 ASN 55.817 103.387 23.444 65 19 LYS 59.449 104.221 22.875 66 12 SER 61.564 101.096 22.638 67 5 LEU 64.786 101.487 24.592 68 10 GLY 66.133 98.093 23.540 69 13 GLN 65.789 94.372 24.270 70 3 PHE 67.742 91.309 25.329 71 14 ASN 67.024 87.667 26.165 72 5 LEU 67.527 85.580 29.277 73 16 ASP 67.912 81.892 28.309 74 10 GLY 68.633 78.640 30.149 75 4 ILE 65.219 78.468 31.805 76 14 ASN 64.709 74.811 32.799 77 20 PRO 61.604 72.848 31.693 78 9 ALA 58.559 73.831 33.736 79 20 PRO 54.845 74.429 33.375 80 18 ARG 53.988 77.909 32.098 81 10 GLY 53.780 80.487 34.886 82 2 MET 56.066 78.613 37.248 83 20 PRO 59.512 80.084 36.498 84 13 GLN 60.474 83.192 38.501 85 4 ILE 62.178 85.798 36.347 86 15 GLU 62.950 88.805 38.495 87 6 VAL 63.241 91.976 36.432 88 11 THR 64.896 94.989 38.053 89 3 PHE 65.006 98.580 36.758 90 16 ASP 67.772 100.582 38.456 91 4 ILE 68.428 104.246 37.623 92 16 ASP 71.556 105.659 39.253 93 9 ALA 72.628 109.212 40.167 94 16 ASP 74.133 109.680 36.691 95 10 GLY 70.736 108.878 35.175 96 4 ILE 71.871 105.583 33.607 97 5 LEU 69.172 102.861 33.535 98 17 HIS 70.333 99.323 34.342 99 6 VAL 67.745 96.618 33.521 100 12 SER 68.356 93.045 34.688 101 9 ALA 66.487 89.727 34.408 102 19 LYS 67.337 86.883 36.759 103 16 ASP 66.054 83.311 36.798 104 19 LYS 65.653 82.464 40.475 105 14 ASN 65.977 78.690 39.896 106 12 SER 69.249 78.787 37.964 107 10 GLY 70.564 82.109 39.174 108 19 LYS 71.393 83.115 35.600 109 15 GLU 71.109 86.841 34.794 110 13 GLN 71.256 89.058 31.719 111 19 LYS 71.447 92.839 31.669 112 4 ILE 71.045 95.833 29.391 113 11 THR 72.361 99.286 30.198 114 4 ILE 70.720 102.391 28.738 115 19 LYS 72.532 105.760 28.658 116 9 ALA 70.761 108.731 30.281 117 12 SER 70.497 110.477 26.914 118 12 SER 68.553 107.603 25.349 119 10 GLY 64.788 107.549 25.064 120 5 LEU 62.566 110.423 23.972 121 14 ASN 63.621 114.078 23.854 122 15 GLU 61.793 116.973 25.556 123 16 ASP 59.259 117.673 22.803 124 15 GLU 58.630 113.955 22.228 125 4 ILE 57.935 113.625 25.954 126 13 GLN 55.308 116.351 25.615 127 19 LYS 53.827 114.630 22.560 128 2 MET 53.714 111.291 24.450 129 6 VAL 51.800 112.797 27.354 130 18 ARG 49.461 114.490 24.850 131 16 ASP 48.734 111.295 22.905 132 9 ALA 48.278 109.211 26.051 133 15 GLU 45.572 111.640 27.172 134 9 ALA 44.081 111.795 23.698 135 14 ASN 43.873 107.979 23.647 136 9 ALA 42.887 107.271 27.245 137 15 GLU 39.694 105.475 26.192 138 9 ALA 41.244 103.458 23.359 139 16 ASP 43.950 102.377 25.807 140 18 ARG 41.353 101.334 28.371 141 19 LYS 39.644 99.243 25.686 142 3 PHE 42.994 97.686 24.727 143 15 GLU 43.764 96.913 28.369 144 15 GLU 40.447 95.152 28.966 145 5 LEU 40.838 93.240 25.677 146 6 VAL 44.201 91.869 26.829 147 13 GLN 42.724 91.090 30.268 148 11 THR 40.005 89.087 28.506 149 18 ARG 42.401 87.372 26.095 150 14 ASN 44.775 86.424 28.914 151 13 GLN 41.905 85.082 31.067 152 10 GLY 40.704 83.019 28.108 153 16 ASP 44.237 81.707 27.505 154 17 HIS 44.452 80.585 31.142 155 5 LEU 41.059 78.912 30.816 156 5 LEU 42.080 77.173 27.616 157 17 HIS 45.452 76.042 29.023 158 12 SER 44.036 74.972 32.406 159 11 THR 41.048 73.125 31.003 160 18 ARG 43.289 71.112 28.653 161 19 LYS 45.520 70.075 31.578 162 13 GLN 42.488 69.097 33.616 163 6 VAL 40.986 67.001 30.787 164 15 GLU 44.183 64.955 30.578 165 15 GLU 44.394 64.590 34.348 166 9 ALA 40.770 63.442 34.431 167 10 GLY 41.146 60.838 31.692 168 16 ASP 38.403 58.200 31.920 169 19 LYS 36.905 60.009 34.894 170 5 LEU 35.426 62.458 32.399 171 20 PRO 32.190 61.187 30.732 172 9 ALA 32.213 61.062 26.913 173 16 ASP 29.305 63.515 26.447 174 16 ASP 31.118 66.030 28.656 175 19 LYS 34.505 65.648 26.989 176 11 THR 32.932 66.140 23.572 177 9 ALA 31.232 69.391 24.570 178 4 ILE 34.303 70.613 26.441 179 15 GLU 36.725 69.943 23.613 180 12 SER 34.537 71.605 20.998 181 9 ALA 34.327 74.647 23.281 182 5 LEU 38.103 74.595 23.724 183 11 THR 38.675 74.584 19.976 184 9 ALA 36.192 77.441 19.593 185 5 LEU 37.893 79.348 22.420 186 15 GLU 41.346 78.912 20.898 187 11 THR 40.060 80.306 17.599 188 9 ALA 38.534 83.299 19.382 189 5 LEU 41.794 84.044 21.196 190 19 LYS 43.416 84.512 17.763 191 10 GLY 41.125 87.459 17.008 192 15 GLU 40.423 90.920 18.439 193 16 ASP 36.739 90.503 19.277 194 19 LYS 36.356 90.691 23.064 195 9 ALA 32.712 89.676 23.045 196 9 ALA 33.563 86.624 20.939 197 4 ILE 36.319 85.561 23.364 198 15 GLU 33.956 86.070 26.298 199 9 ALA 31.272 84.068 24.461 200 19 LYS 33.560 81.083 24.092 201 2 MET 34.753 81.310 27.708 202 13 GLN 31.082 81.343 28.705 203 15 GLU 30.277 78.257 26.621 204 5 LEU 33.256 76.495 28.207 205 9 ALA 32.009 77.494 31.675 206 13 GLN 28.566 76.123 30.803 207 6 VAL 29.748 72.687 29.658 208 12 SER 32.700 72.060 32.019 209 13 GLN 30.744 71.543 35.272 210 19 LYS 31.518 67.819 35.552 211 5 LEU 35.191 68.393 34.674 212 2 MET 35.424 71.106 37.323 213 15 GLU 33.930 68.743 39.917 214 4 ILE 36.492 66.054 39.066 215 9 ALA 39.458 68.439 38.828 216 13 GLN 38.436 69.996 42.145 218 14 ASN 51.409 86.848 38.000 219 18 ARG 52.535 88.441 34.691 220 5 LEU 53.957 86.385 31.774 221 5 LEU 56.663 87.085 29.164 222 5 LEU 56.996 85.756 25.610 223 11 THR 60.168 84.413 23.938 224 10 GLY 61.287 86.364 20.727 Nres: 224 1 21 D 66.057 124.061 49.388 66.057 124.061 49.388 2 6 VAL 65.777 121.306 46.779 66.053 121.635 47.396 3 5 LEU 65.714 123.947 44.045 66.613 125.697 43.189 4 5 LEU 65.434 121.192 41.436 65.925 121.288 40.864 5 5 LEU 64.778 117.442 41.198 63.279 116.967 42.649 6 16 ASP 66.110 114.854 38.743 68.068 114.870 39.056 7 6 VAL 62.982 113.037 37.571 61.936 114.015 37.881 8 11 THR 61.870 110.458 35.021 61.699 109.129 35.619 9 20 PRO 59.695 112.289 32.485 60.900 112.223 31.770 10 5 LEU 57.857 109.143 31.317 57.615 109.638 29.269 11 12 SER 57.121 105.673 32.685 55.891 105.493 32.963 12 5 LEU 59.700 102.881 32.202 61.523 103.917 32.343 13 10 GLY 58.770 99.204 31.989 58.770 99.204 31.989 14 4 ILE 58.655 96.082 29.850 59.286 94.641 30.947 15 15 GLU 56.418 94.330 27.399 55.999 93.755 24.737 16 11 THR 54.304 91.528 28.856 53.891 91.977 30.171 17 2 MET 52.016 88.922 27.234 50.806 86.755 27.746 18 10 GLY 49.294 90.540 25.151 49.294 90.540 25.151 19 10 GLY 51.631 93.257 23.870 51.631 93.257 23.870 20 6 VAL 50.920 95.521 26.827 50.112 95.238 28.019 21 2 MET 53.421 97.781 28.572 54.726 100.073 29.017 22 11 THR 53.949 96.882 32.198 53.800 95.571 32.802 23 11 THR 55.474 99.726 34.197 54.933 101.061 34.384 24 5 LEU 58.410 99.117 36.528 59.239 97.450 36.116 25 4 ILE 59.214 102.797 37.264 61.091 103.101 37.572 26 9 ALA 56.392 105.341 37.161 55.885 105.418 37.716 27 19 LYS 56.382 108.743 35.505 54.527 110.832 34.270 28 14 ASN 57.822 111.611 37.547 56.578 112.951 36.852 29 11 THR 59.804 109.382 39.849 59.763 107.927 39.994 30 11 THR 62.903 111.025 41.279 62.590 111.693 42.518 31 4 ILE 66.204 109.242 40.680 66.649 109.365 38.804 32 20 PRO 68.231 107.368 41.802 69.169 107.847 42.715 33 11 THR 65.576 104.663 42.126 64.287 104.906 41.488 34 19 LYS 65.455 100.853 41.987 67.495 98.524 42.930 35 17 HIS 62.275 98.815 41.474 60.813 101.121 41.814 36 12 SER 61.700 95.126 40.751 62.770 94.752 41.285 37 13 GLN 58.911 92.695 39.878 56.457 93.338 38.743 38 6 VAL 58.829 88.952 39.192 59.120 87.876 40.142 39 3 PHE 57.427 87.661 35.908 57.515 90.471 35.060 40 12 SER 57.120 84.186 34.419 56.543 83.173 34.923 41 11 THR 56.934 82.270 31.154 57.709 81.066 31.294 42 9 ALA 53.898 82.384 28.872 53.824 82.882 28.296 43 15 GLU 54.390 78.840 27.508 54.619 78.827 26.773 44 16 ASP 55.146 75.362 28.902 53.436 74.422 29.327 45 14 ASN 58.804 74.371 28.643 59.751 72.873 27.701 46 13 GLN 59.739 77.922 27.550 58.769 80.572 27.430 47 12 SER 63.534 78.166 27.595 64.122 77.801 26.535 48 9 ALA 63.951 81.936 27.358 64.425 82.079 26.767 49 6 VAL 62.139 85.228 27.922 61.914 85.331 29.383 50 12 SER 62.654 88.418 25.924 62.416 88.124 24.723 51 4 ILE 62.916 91.644 27.933 63.441 91.488 29.514 52 17 HIS 61.747 94.530 25.775 60.574 95.704 23.582 53 6 VAL 62.427 97.786 27.640 63.637 98.138 28.375 54 5 LEU 59.887 100.550 27.051 58.321 99.258 26.267 55 13 GLN 59.557 104.267 27.811 61.156 106.582 27.722 56 10 GLY 56.140 105.914 27.545 56.140 105.914 27.545 57 15 GLU 52.596 106.292 28.892 53.005 107.662 30.483 58 18 ARG 50.698 104.104 26.420 49.534 105.306 23.894 59 19 LYS 49.063 100.785 27.334 47.951 101.870 29.093 60 18 ARG 50.090 99.192 24.051 47.954 98.603 21.181 61 9 ALA 53.798 98.353 24.178 54.085 97.649 24.254 62 9 ALA 54.100 99.174 20.457 53.700 98.829 19.903 63 16 ASP 52.947 102.766 21.053 51.019 102.606 20.637 64 14 ASN 55.817 103.387 23.444 54.869 102.913 25.115 65 19 LYS 59.449 104.221 22.875 61.737 105.425 22.107 66 12 SER 61.564 101.096 22.638 61.890 100.127 21.913 67 5 LEU 64.786 101.487 24.592 64.454 102.774 26.208 68 10 GLY 66.133 98.093 23.540 66.133 98.093 23.540 69 13 GLN 65.789 94.372 24.270 64.258 93.099 22.243 70 3 PHE 67.742 91.309 25.329 67.932 91.922 28.248 71 14 ASN 67.024 87.667 26.165 66.593 87.094 24.316 72 5 LEU 67.527 85.580 29.277 67.379 85.394 31.338 73 16 ASP 67.912 81.892 28.309 69.559 81.459 27.216 74 10 GLY 68.633 78.640 30.149 68.633 78.640 30.149 75 4 ILE 65.219 78.468 31.805 63.953 79.900 31.677 76 14 ASN 64.709 74.811 32.799 66.218 74.406 34.009 77 20 PRO 61.604 72.848 31.693 62.626 71.882 31.575 78 9 ALA 58.559 73.831 33.736 58.803 74.370 34.218 79 20 PRO 54.845 74.429 33.375 54.826 73.637 34.527 80 18 ARG 53.988 77.909 32.098 50.799 79.496 31.081 81 10 GLY 53.780 80.487 34.886 53.780 80.487 34.886 82 2 MET 56.066 78.613 37.248 55.232 76.893 38.102 83 20 PRO 59.512 80.084 36.498 59.226 79.583 35.226 84 13 GLN 60.474 83.192 38.501 60.163 82.402 41.120 85 4 ILE 62.178 85.798 36.347 62.326 85.299 34.786 86 15 GLU 62.950 88.805 38.495 64.163 89.549 40.863 87 6 VAL 63.241 91.976 36.432 62.542 92.192 35.178 88 11 THR 64.896 94.989 38.053 65.797 94.789 39.181 89 3 PHE 65.006 98.580 36.758 63.142 98.611 34.397 90 16 ASP 67.772 100.582 38.456 69.433 100.436 39.526 91 4 ILE 68.428 104.246 37.623 67.016 105.176 36.706 92 16 ASP 71.556 105.659 39.253 73.038 105.354 37.970 93 9 ALA 72.628 109.212 40.167 73.163 109.377 40.681 94 16 ASP 74.133 109.680 36.691 76.021 109.136 36.893 95 10 GLY 70.736 108.878 35.175 70.736 108.878 35.175 96 4 ILE 71.871 105.583 33.607 73.740 105.286 33.397 97 5 LEU 69.172 102.861 33.535 67.183 102.298 33.007 98 17 HIS 70.333 99.323 34.342 72.644 100.389 35.311 99 6 VAL 67.745 96.618 33.521 66.587 96.761 32.625 100 12 SER 68.356 93.045 34.688 68.741 92.980 35.899 101 9 ALA 66.487 89.727 34.408 66.222 89.546 33.716 102 19 LYS 67.337 86.883 36.759 68.924 87.171 39.356 103 16 ASP 66.054 83.311 36.798 65.906 81.478 36.038 104 19 LYS 65.653 82.464 40.475 63.880 84.522 42.153 105 14 ASN 65.977 78.690 39.896 65.801 76.975 38.877 106 12 SER 69.249 78.787 37.964 69.028 79.050 36.752 107 10 GLY 70.564 82.109 39.174 70.564 82.109 39.174 108 19 LYS 71.393 83.115 35.600 71.808 80.789 33.453 109 15 GLU 71.109 86.841 34.794 71.672 89.072 36.389 110 13 GLN 71.256 89.058 31.719 72.088 87.961 30.025 111 19 LYS 71.447 92.839 31.669 73.061 93.759 34.054 112 4 ILE 71.045 95.833 29.391 69.750 96.294 28.050 113 11 THR 72.361 99.286 30.198 73.579 99.440 30.941 114 4 ILE 70.720 102.391 28.738 68.922 101.947 28.329 115 19 LYS 72.532 105.760 28.658 74.070 106.225 26.204 116 9 ALA 70.761 108.731 30.281 71.076 109.173 30.809 117 12 SER 70.497 110.477 26.914 71.612 110.481 26.313 118 12 SER 68.553 107.603 25.349 69.236 106.545 25.415 119 10 GLY 64.788 107.549 25.064 64.788 107.549 25.064 120 5 LEU 62.566 110.423 23.972 60.643 109.670 23.514 121 14 ASN 63.621 114.078 23.854 63.374 114.781 21.994 122 15 GLU 61.793 116.973 25.556 62.102 117.642 25.726 123 16 ASP 59.259 117.673 22.803 59.809 119.186 21.657 124 15 GLU 58.630 113.955 22.228 60.726 112.807 20.820 125 4 ILE 57.935 113.625 25.954 59.277 113.796 27.318 126 13 GLN 55.308 116.351 25.615 55.453 117.069 25.423 127 19 LYS 53.827 114.630 22.560 53.816 113.083 19.955 128 2 MET 53.714 111.291 24.450 54.433 109.294 24.988 129 6 VAL 51.800 112.797 27.354 52.181 113.594 28.517 130 18 ARG 49.461 114.490 24.850 51.528 117.107 22.987 131 16 ASP 48.734 111.295 22.905 49.781 111.223 21.232 132 9 ALA 48.278 109.211 26.051 48.769 109.158 26.632 133 15 GLU 45.572 111.640 27.172 45.706 112.349 27.396 134 9 ALA 44.081 111.795 23.698 44.466 112.001 23.075 135 14 ASN 43.873 107.979 23.647 44.951 107.879 21.995 136 9 ALA 42.887 107.271 27.245 42.704 107.779 27.776 137 15 GLU 39.694 105.475 26.192 39.079 105.805 25.876 138 9 ALA 41.244 103.458 23.359 41.601 103.760 22.756 139 16 ASP 43.950 102.377 25.807 45.640 103.382 25.649 140 18 ARG 41.353 101.334 28.371 38.911 102.338 31.201 141 19 LYS 39.644 99.243 25.686 37.145 100.073 24.795 142 3 PHE 42.994 97.686 24.727 45.843 97.048 24.142 143 15 GLU 43.764 96.913 28.369 43.839 97.415 28.938 144 15 GLU 40.447 95.152 28.966 37.958 96.403 28.470 145 5 LEU 40.838 93.240 25.677 40.993 93.087 23.594 146 6 VAL 44.201 91.869 26.829 45.557 92.410 26.746 147 13 GLN 42.724 91.090 30.268 42.056 91.516 32.619 148 11 THR 40.005 89.087 28.506 38.781 89.514 27.843 149 18 ARG 42.401 87.372 26.095 42.822 87.725 25.571 150 14 ASN 44.775 86.424 28.914 46.306 87.714 28.910 151 13 GLN 41.905 85.082 31.067 40.444 87.065 32.434 152 10 GLY 40.704 83.019 28.108 40.704 83.019 28.108 153 16 ASP 44.237 81.707 27.505 46.209 81.774 27.283 154 17 HIS 44.452 80.585 31.142 44.014 80.424 33.805 155 5 LEU 41.059 78.912 30.816 39.032 79.425 31.074 156 5 LEU 42.080 77.173 27.616 42.708 77.203 25.609 157 17 HIS 45.452 76.042 29.023 48.109 76.101 29.717 158 12 SER 44.036 74.972 32.406 43.902 75.832 33.320 159 11 THR 41.048 73.125 31.003 39.767 73.583 30.471 160 18 ARG 43.289 71.112 28.653 43.897 72.836 25.002 161 19 LYS 45.520 70.075 31.578 45.899 70.546 32.045 162 13 GLN 42.488 69.097 33.616 41.540 71.380 34.881 163 6 VAL 40.986 67.001 30.787 40.437 67.307 29.463 164 15 GLU 44.183 64.955 30.578 44.874 65.243 30.426 165 15 GLU 44.394 64.590 34.348 44.533 65.154 34.838 166 9 ALA 40.770 63.442 34.431 40.165 63.868 34.254 167 10 GLY 41.146 60.838 31.692 41.146 60.838 31.692 168 16 ASP 38.403 58.200 31.920 39.252 56.514 31.334 169 19 LYS 36.905 60.009 34.894 38.832 60.514 37.419 170 5 LEU 35.426 62.458 32.399 35.620 64.353 31.515 171 20 PRO 32.190 61.187 30.732 31.692 61.802 31.888 172 9 ALA 32.213 61.062 26.913 32.045 60.460 26.486 173 16 ASP 29.305 63.515 26.447 27.596 62.512 26.693 174 16 ASP 31.118 66.030 28.656 30.407 65.814 30.479 175 19 LYS 34.505 65.648 26.989 37.024 64.268 26.244 176 11 THR 32.932 66.140 23.572 32.115 65.285 22.738 177 9 ALA 31.232 69.391 24.570 30.685 69.448 25.095 178 4 ILE 34.303 70.613 26.441 34.824 69.988 28.176 179 15 GLU 36.725 69.943 23.613 38.233 67.626 23.777 180 12 SER 34.537 71.605 20.998 33.506 70.987 20.593 181 9 ALA 34.327 74.647 23.281 33.986 74.645 23.955 182 5 LEU 38.103 74.595 23.724 38.873 73.451 25.325 183 11 THR 38.675 74.584 19.976 38.573 73.600 18.927 184 9 ALA 36.192 77.441 19.593 35.455 77.410 19.784 185 5 LEU 37.893 79.348 22.420 38.343 79.677 24.424 186 15 GLU 41.346 78.912 20.898 43.404 77.141 20.502 187 11 THR 40.060 80.306 17.599 39.204 79.767 16.558 188 9 ALA 38.534 83.299 19.382 38.011 83.255 19.930 189 5 LEU 41.794 84.044 21.196 42.093 82.986 22.986 190 19 LYS 43.416 84.512 17.763 44.298 81.849 16.768 191 10 GLY 41.125 87.459 17.008 41.125 87.459 17.008 192 15 GLU 40.423 90.920 18.439 42.452 91.782 17.945 193 16 ASP 36.739 90.503 19.277 34.856 90.187 18.722 194 19 LYS 36.356 90.691 23.064 36.139 92.434 25.694 195 9 ALA 32.712 89.676 23.045 32.141 90.042 22.694 196 9 ALA 33.563 86.624 20.939 33.865 86.636 20.241 197 4 ILE 36.319 85.561 23.364 38.046 86.414 23.467 198 15 GLU 33.956 86.070 26.298 33.684 88.713 27.193 199 9 ALA 31.272 84.068 24.461 31.023 84.207 23.761 200 19 LYS 33.560 81.083 24.092 33.267 80.990 21.556 201 2 MET 34.753 81.310 27.708 36.431 83.004 28.538 202 13 GLN 31.082 81.343 28.705 28.732 82.792 28.473 203 15 GLU 30.277 78.257 26.621 30.384 77.067 24.112 204 5 LEU 33.256 76.495 28.207 35.314 76.176 28.344 205 9 ALA 32.009 77.494 31.675 31.947 78.207 31.950 206 13 GLN 28.566 76.123 30.803 27.067 78.076 29.470 207 6 VAL 29.748 72.687 29.658 29.938 72.719 28.218 208 12 SER 32.700 72.060 32.019 33.685 72.753 31.579 209 13 GLN 30.744 71.543 35.272 28.226 72.174 36.321 210 19 LYS 31.518 67.819 35.552 31.308 65.296 36.097 211 5 LEU 35.191 68.393 34.674 36.719 68.907 33.447 212 2 MET 35.424 71.106 37.323 35.761 72.738 36.324 213 15 GLU 33.930 68.743 39.917 32.394 66.602 40.072 214 4 ILE 36.492 66.054 39.066 36.294 64.856 37.605 215 9 ALA 39.458 68.439 38.828 39.523 69.005 38.325 216 13 GLN 38.436 69.996 42.145 36.974 70.339 43.991 217 21 D 41.168 74.987 42.767 41.168 74.987 42.767 218 14 ASN 51.409 86.848 38.000 50.769 85.400 39.238 219 18 ARG 52.535 88.441 34.691 50.462 91.046 33.548 220 5 LEU 53.957 86.385 31.774 52.603 84.836 31.943 221 5 LEU 56.663 87.085 29.164 58.088 88.246 30.227 222 5 LEU 56.996 85.756 25.610 55.366 86.449 24.493 223 11 THR 60.168 84.413 23.938 60.293 82.934 24.009 224 10 GLY 61.287 86.364 20.727 61.287 86.364 20.727 VAL 2 0.43262 -0.85156 -0.29610 LEU 3 -0.84087 0.35436 0.40911 LEU 4 -0.82892 0.10050 0.55027 LEU 5 -0.98701 -0.12963 0.09494 ASP 6 -0.89213 -0.39864 0.21259 VAL 7 -0.87582 -0.09743 0.47270 THR 8 -0.85155 -0.16458 0.49777 PRO 9 -0.03297 -0.26647 0.96328 LEU 10 -0.95364 -0.20447 0.22083 SER 11 -0.95896 -0.10424 0.26369 LEU 12 -0.95611 -0.27143 0.11034 GLY 13 0.00000 0.00000 0.00000 ILE 14 -0.74834 0.03584 0.66234 GLU 15 -0.88719 0.40697 0.21741 THR 16 -0.86753 -0.08003 0.49090 MET 17 -0.81605 0.39167 0.42504 GLY 18 0.00000 0.00000 0.00000 GLY 19 0.00000 0.00000 0.00000 VAL 20 -0.80200 0.29000 0.52219 MET 21 -0.80187 0.55870 0.21177 THR 22 -0.99068 0.06145 0.12157 THR 23 -0.97649 0.14382 0.16058 LEU 24 -0.85636 -0.29654 0.42275 ILE 25 -0.98972 -0.13705 0.04083 ALA 26 -0.88343 0.17814 0.43337 LYS 27 -0.68612 0.50759 0.52114 ASN 28 -0.76866 -0.59278 0.24036 THR 29 -0.96327 0.12939 0.23531 THR 30 -0.84605 -0.11382 0.52081 ILE 31 -0.97242 0.03885 -0.22996 PRO 32 -0.81256 -0.12014 0.57036 THR 33 -0.79306 0.18190 0.58135 LYS 34 -0.93151 0.28707 0.22334 HIS 35 -0.90487 -0.42546 0.01414 SER 36 -0.91358 -0.24096 0.32758 GLN 37 -0.91948 0.24991 0.30349 VAL 38 -0.98416 0.12504 0.12570 PHE 39 -0.85010 -0.46496 0.24728 SER 40 -0.84611 0.36618 0.38730 THR 41 -0.86317 -0.11444 0.49178 ALA 42 -0.66217 0.13725 0.73667 GLU 43 -0.92191 0.06434 0.38202 ASP 44 -0.96342 -0.22665 0.14302 ASN 45 -0.79958 0.16763 0.57669 GLN 46 -0.91329 0.31930 0.25290 SER 47 -0.48042 0.16490 0.86140 ALA 48 -0.85841 0.02785 0.51220 VAL 49 -0.83364 -0.11317 0.54059 SER 50 -0.94159 -0.25504 0.21992 ILE 51 -0.98609 -0.16308 -0.03220 HIS 52 -0.86621 0.49887 0.02838 VAL 53 -0.98693 0.08484 0.13701 LEU 54 -0.95678 -0.25987 0.13052 GLN 55 -0.88743 0.34500 0.30569 GLY 56 0.00000 0.00000 0.00000 GLU 57 -0.85336 -0.51982 0.03939 ARG 58 -0.94221 0.07035 -0.32755 LYS 59 -0.68806 -0.68656 0.23497 ARG 60 -0.99966 0.01809 0.01858 ALA 61 -0.59140 0.21875 0.77614 ALA 62 -0.67712 0.13085 0.72415 ASP 63 -0.76572 -0.48835 0.41857 ASN 64 -0.95302 -0.27977 0.11610 LYS 65 -0.74198 0.65485 -0.14362 SER 66 -0.86283 0.40303 0.30512 LEU 67 -0.83891 -0.33735 0.42712 GLY 68 0.00000 0.00000 0.00000 GLN 69 -0.73147 0.12391 0.67052 PHE 70 -0.18518 0.07834 0.97958 ASN 71 -0.94310 -0.28543 0.17056 LEU 72 -0.89391 0.41946 0.15804 ASP 73 -0.46492 0.26955 0.84333 GLY 74 0.00000 0.00000 0.00000 ILE 75 -0.97694 -0.07093 0.20141 ASN 76 -0.96483 -0.25008 0.08099 PRO 77 -0.52349 -0.61515 0.58954 ALA 78 -0.79382 0.00155 0.60815 PRO 79 -0.58033 -0.56637 0.58518 ARG 80 -0.48897 0.48890 0.72242 GLY 81 0.00000 0.00000 0.00000 MET 82 -0.94903 -0.21333 0.23202 PRO 83 -0.63775 -0.56940 0.51871 GLN 84 -0.91798 -0.33343 0.21479 ILE 85 -0.97025 -0.24139 0.01854 GLU 86 -0.89160 0.35305 0.28354 VAL 87 -0.98247 0.05633 0.17770 THR 88 -0.98275 0.06500 0.17312 PHE 89 -0.93202 -0.32411 -0.16212 ASP 90 -0.88296 0.43723 0.17092 ILE 91 -0.98222 -0.11118 0.15128 ASP 92 -0.45999 0.10517 0.88167 ALA 93 -0.61894 0.17603 0.76546 ASP 94 -0.76205 -0.41763 0.49484 GLY 95 0.00000 0.00000 0.00000 ILE 96 -0.96670 -0.06353 0.24789 LEU 97 -0.88863 0.44574 0.10793 HIS 98 -0.82076 -0.57003 0.03765 VAL 99 -0.98595 0.10980 0.12587 SER 100 -0.74323 0.11612 0.65888 ALA 101 -0.90337 -0.01151 0.42871 LYS 102 -0.97290 0.17569 0.15033 ASP 103 -0.85621 0.46169 0.23183 LYS 104 -0.86653 -0.23103 0.44244 ASN 105 -0.56833 0.71610 0.40522 SER 106 -0.40788 0.10331 0.90717 GLY 107 0.00000 0.00000 0.00000 LYS 108 -0.98755 -0.06522 0.14315 GLU 109 -0.86952 0.35067 0.34779 GLN 110 -0.91517 -0.06852 -0.39720 LYS 111 -0.94976 0.01567 0.31259 ILE 112 -0.89921 0.29346 0.32450 THR 113 -0.99438 0.01538 0.10471 ILE 114 -0.97340 -0.20070 0.11052 LYS 115 -0.84449 -0.04095 0.53400 ALA 116 -0.66627 0.12544 0.73508 SER 117 -0.44859 0.07155 0.89087 SER 118 -0.91530 -0.11150 0.38703 GLY 119 0.00000 0.00000 0.00000 LEU 120 -0.98844 -0.14774 0.03397 ASN 121 -0.45878 0.13662 0.87798 GLU 122 -0.64379 0.20136 0.73824 ASP 123 -0.77891 -0.22858 0.58399 GLU 124 -0.66399 -0.17538 0.72688 ILE 125 -0.72853 0.05548 0.68276 GLN 126 -0.62008 0.18979 0.76124 LYS 127 -0.64061 0.66381 0.38597 MET 128 -0.90135 0.39020 0.18791 VAL 129 -0.79587 0.18243 0.57733 ARG 130 -0.53121 -0.09313 0.84211 ASP 131 -0.80703 -0.26278 0.52882 ALA 132 -0.60836 0.22463 0.76121 GLU 133 -0.62226 0.17806 0.76229 ALA 134 -0.59970 0.19689 0.77562 ASN 135 -0.75052 -0.57932 0.31798 ALA 136 -0.65725 0.20378 0.72560 GLU 137 -0.62427 0.22503 0.74810 ALA 138 -0.59477 0.20289 0.77787 ASP 139 -0.85500 -0.25627 0.45089 ARG 140 -0.86127 0.34234 0.37553 LYS 141 -0.91962 -0.25693 0.29712 PHE 142 -0.66240 0.71822 0.21303 GLU 143 -0.64045 0.22401 0.73460 GLU 144 -0.49354 0.26407 0.82866 LEU 145 -0.78785 0.48566 0.37870 VAL 146 -0.81723 0.12952 0.56157 GLN 147 -0.87517 0.42065 0.23902 THR 148 -0.75895 0.19294 0.62191 ARG 149 -0.61766 0.20527 0.75919 ASN 150 -0.80309 -0.33687 0.49149 GLN 151 -0.71069 -0.12900 0.69158 GLY 152 0.00000 0.00000 0.00000 ASP 153 -0.69829 0.61067 0.37346 HIS 154 -0.60858 0.73241 0.30529 LEU 155 -0.87572 0.18566 0.44570 LEU 156 -0.71080 0.54170 0.44868 HIS 157 -0.79715 0.54292 0.26418 SER 158 -0.75110 -0.01840 0.65993 THR 159 -0.80846 0.15344 0.56820 ARG 160 -0.80267 -0.20861 0.55875 LYS 161 -0.58262 0.25440 0.77191 GLN 162 -0.69898 -0.23800 0.67438 VAL 163 -0.76424 0.22755 0.60346 GLU 164 -0.54375 0.26695 0.79566 GLU 165 -0.68103 0.13846 0.71905 ALA 166 -0.65335 0.19585 0.73128 GLY 167 0.00000 0.00000 0.00000 ASP 168 -0.75909 -0.38618 0.52407 LYS 169 -0.75939 -0.14081 0.63521 LEU 170 -0.92615 0.37665 -0.01935 PRO 171 -0.60198 -0.61573 0.50842 ALA 172 -0.64015 0.21417 0.73779 ASP 173 -0.69051 -0.25229 0.67790 ASP 174 -0.75507 -0.28624 0.58987 LYS 175 -0.78342 0.51222 0.35197 THR 176 -0.78802 0.18684 0.58661 ALA 177 -0.56701 0.24207 0.78734 ILE 178 -0.74672 0.07839 0.66051 GLU 179 -0.86014 -0.18412 0.47566 SER 180 -0.70384 -0.04300 0.70905 ALA 181 -0.63944 0.15083 0.75390 LEU 182 -0.82766 -0.16327 0.53696 THR 183 -0.77979 0.22476 0.58431 ALA 184 -0.59804 0.21766 0.77134 LEU 185 -0.79698 0.47085 0.37831 GLU 186 -0.83250 0.31786 0.45377 THR 187 -0.76832 0.20535 0.60623 ALA 188 -0.59560 0.21624 0.77363 LEU 189 -0.82877 -0.24275 0.50419 LYS 190 -0.79924 -0.34222 0.49406 GLY 191 0.00000 0.00000 0.00000 GLU 192 -0.81825 -0.56524 0.10474 ASP 193 -0.90619 0.42237 0.02063 LYS 194 -0.69716 0.52720 0.48582 ALA 195 -0.63059 0.20972 0.74724 ALA 196 -0.63632 0.19792 0.74560 ILE 197 -0.71777 0.07068 0.69268 GLU 198 -0.71432 -0.10371 0.69209 ALA 199 -0.60145 0.22621 0.76622 LYS 200 -0.75114 -0.63684 0.17384 MET 201 -0.76426 0.00722 0.64486 GLN 202 -0.72654 0.41506 0.54759 GLU 203 -0.68703 0.48868 0.53776 LEU 204 -0.82952 0.40076 0.38897 ALA 205 -0.66201 0.17782 0.72809 GLN 206 -0.74647 -0.20772 0.63217 VAL 207 -0.65841 -0.12624 0.74200 SER 208 -0.80525 -0.30587 0.50795 GLN 209 -0.83188 0.25177 0.49456 LYS 210 -0.87883 0.47159 -0.07250 LEU 211 -0.77839 0.49899 0.38096 MET 212 -0.84494 -0.48312 0.22950 GLU 213 -0.43084 0.65649 0.61919 ILE 214 -0.72430 0.08074 0.68474 ALA 215 -0.61212 0.19756 0.76569 GLN 216 -0.84575 0.50212 -0.18052 D 217 0.00000 0.00000 0.00000 ASN 218 -0.03093 -0.97884 0.20229 ARG 219 -0.81533 0.02652 -0.57839 LEU 220 -0.94582 -0.30543 0.11018 LEU 221 -0.97412 -0.20249 0.10043 LEU 222 -0.94423 -0.11954 0.30683 THR 223 -0.84300 -0.06690 0.53373 GLY 224 0.00000 0.00000 0.00000 symetr 1 nsup=223 nstart_sup= 2 ITEL 1 21 0 2 6 1 3 5 1 4 5 1 5 5 1 6 16 1 7 6 1 8 11 2 9 20 1 10 5 1 11 12 1 12 5 1 13 10 1 14 4 1 15 15 1 16 11 1 17 2 1 18 10 1 19 10 1 20 6 1 21 2 1 22 11 1 23 11 1 24 5 1 25 4 1 26 9 1 27 19 1 28 14 1 29 11 1 30 11 1 31 4 2 32 20 1 33 11 1 34 19 1 35 17 1 36 12 1 37 13 1 38 6 1 39 3 1 40 12 1 41 11 1 42 9 1 43 15 1 44 16 1 45 14 1 46 13 1 47 12 1 48 9 1 49 6 1 50 12 1 51 4 1 52 17 1 53 6 1 54 5 1 55 13 1 56 10 1 57 15 1 58 18 1 59 19 1 60 18 1 61 9 1 62 9 1 63 16 1 64 14 1 65 19 1 66 12 1 67 5 1 68 10 1 69 13 1 70 3 1 71 14 1 72 5 1 73 16 1 74 10 1 75 4 1 76 14 2 77 20 1 78 9 2 79 20 1 80 18 1 81 10 1 82 2 2 83 20 1 84 13 1 85 4 1 86 15 1 87 6 1 88 11 1 89 3 1 90 16 1 91 4 1 92 16 1 93 9 1 94 16 1 95 10 1 96 4 1 97 5 1 98 17 1 99 6 1 100 12 1 101 9 1 102 19 1 103 16 1 104 19 1 105 14 1 106 12 1 107 10 1 108 19 1 109 15 1 110 13 1 111 19 1 112 4 1 113 11 1 114 4 1 115 19 1 116 9 1 117 12 1 118 12 1 119 10 1 120 5 1 121 14 1 122 15 1 123 16 1 124 15 1 125 4 1 126 13 1 127 19 1 128 2 1 129 6 1 130 18 1 131 16 1 132 9 1 133 15 1 134 9 1 135 14 1 136 9 1 137 15 1 138 9 1 139 16 1 140 18 1 141 19 1 142 3 1 143 15 1 144 15 1 145 5 1 146 6 1 147 13 1 148 11 1 149 18 1 150 14 1 151 13 1 152 10 1 153 16 1 154 17 1 155 5 1 156 5 1 157 17 1 158 12 1 159 11 1 160 18 1 161 19 1 162 13 1 163 6 1 164 15 1 165 15 1 166 9 1 167 10 1 168 16 1 169 19 1 170 5 2 171 20 1 172 9 1 173 16 1 174 16 1 175 19 1 176 11 1 177 9 1 178 4 1 179 15 1 180 12 1 181 9 1 182 5 1 183 11 1 184 9 1 185 5 1 186 15 1 187 11 1 188 9 1 189 5 1 190 19 1 191 10 1 192 15 1 193 16 1 194 19 1 195 9 1 196 9 1 197 4 1 198 15 1 199 9 1 200 19 1 201 2 1 202 13 1 203 15 1 204 5 1 205 9 1 206 13 1 207 6 1 208 12 1 209 13 1 210 19 1 211 5 1 212 2 1 213 15 1 214 4 1 215 9 1 216 13 0 217 21 0 218 14 1 219 18 1 220 5 1 221 5 1 222 5 1 223 11 1 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 VAL 2 -180.0 180.0 LEU 3 -180.0 180.0 LEU 4 -180.0 180.0 LEU 5 -180.0 180.0 ASP 6 -180.0 180.0 VAL 7 -180.0 180.0 THR 8 -180.0 180.0 PRO 9 -180.0 180.0 LEU 10 -180.0 180.0 SER 11 -180.0 180.0 LEU 12 -180.0 180.0 GLY 13 -180.0 180.0 ILE 14 -180.0 180.0 GLU 15 -180.0 180.0 THR 16 -180.0 180.0 MET 17 -180.0 180.0 GLY 18 -180.0 180.0 GLY 19 -180.0 180.0 VAL 20 -180.0 180.0 MET 21 -180.0 180.0 THR 22 -180.0 180.0 THR 23 -180.0 180.0 LEU 24 -180.0 180.0 ILE 25 -180.0 180.0 ALA 26 -180.0 180.0 LYS 27 -180.0 180.0 ASN 28 -180.0 180.0 THR 29 -180.0 180.0 THR 30 -180.0 180.0 ILE 31 -180.0 180.0 PRO 32 -180.0 180.0 THR 33 -180.0 180.0 LYS 34 -180.0 180.0 HIS 35 -180.0 180.0 SER 36 -180.0 180.0 GLN 37 -180.0 180.0 VAL 38 -180.0 180.0 PHE 39 -180.0 180.0 SER 40 -180.0 180.0 THR 41 -180.0 180.0 ALA 42 -180.0 180.0 GLU 43 -180.0 180.0 ASP 44 -180.0 180.0 ASN 45 -180.0 180.0 GLN 46 -180.0 180.0 SER 47 -180.0 180.0 ALA 48 -180.0 180.0 VAL 49 -180.0 180.0 SER 50 -180.0 180.0 ILE 51 -180.0 180.0 HIS 52 -180.0 180.0 VAL 53 -180.0 180.0 LEU 54 -180.0 180.0 GLN 55 -180.0 180.0 GLY 56 -180.0 180.0 GLU 57 -180.0 180.0 ARG 58 -180.0 180.0 LYS 59 -180.0 180.0 ARG 60 -180.0 180.0 ALA 61 -180.0 180.0 ALA 62 -180.0 180.0 ASP 63 -180.0 180.0 ASN 64 -180.0 180.0 LYS 65 -180.0 180.0 SER 66 -180.0 180.0 LEU 67 -180.0 180.0 GLY 68 -180.0 180.0 GLN 69 -180.0 180.0 PHE 70 -180.0 180.0 ASN 71 -180.0 180.0 LEU 72 -180.0 180.0 ASP 73 -180.0 180.0 GLY 74 -180.0 180.0 ILE 75 -180.0 180.0 ASN 76 -180.0 180.0 PRO 77 -180.0 180.0 ALA 78 -180.0 180.0 PRO 79 -180.0 180.0 ARG 80 -180.0 180.0 GLY 81 -180.0 180.0 MET 82 -180.0 180.0 PRO 83 -180.0 180.0 GLN 84 -180.0 180.0 ILE 85 -180.0 180.0 GLU 86 -180.0 180.0 VAL 87 -180.0 180.0 THR 88 -180.0 180.0 PHE 89 -180.0 180.0 ASP 90 -180.0 180.0 ILE 91 -180.0 180.0 ASP 92 -180.0 180.0 ALA 93 -180.0 180.0 ASP 94 -180.0 180.0 GLY 95 -180.0 180.0 ILE 96 -180.0 180.0 LEU 97 -180.0 180.0 HIS 98 -180.0 180.0 VAL 99 -180.0 180.0 SER 100 -180.0 180.0 ALA 101 -180.0 180.0 LYS 102 -180.0 180.0 ASP 103 -180.0 180.0 LYS 104 -180.0 180.0 ASN 105 -180.0 180.0 SER 106 -180.0 180.0 GLY 107 -180.0 180.0 LYS 108 -180.0 180.0 GLU 109 -180.0 180.0 GLN 110 -180.0 180.0 LYS 111 -180.0 180.0 ILE 112 -180.0 180.0 THR 113 -180.0 180.0 ILE 114 -180.0 180.0 LYS 115 -180.0 180.0 ALA 116 -180.0 180.0 SER 117 -180.0 180.0 SER 118 -180.0 180.0 GLY 119 -180.0 180.0 LEU 120 -180.0 180.0 ASN 121 -180.0 180.0 GLU 122 -180.0 180.0 ASP 123 -180.0 180.0 GLU 124 -180.0 180.0 ILE 125 -180.0 180.0 GLN 126 -180.0 180.0 LYS 127 -180.0 180.0 MET 128 -180.0 180.0 VAL 129 -180.0 180.0 ARG 130 -180.0 180.0 ASP 131 -180.0 180.0 ALA 132 -180.0 180.0 GLU 133 -180.0 180.0 ALA 134 -180.0 180.0 ASN 135 -180.0 180.0 ALA 136 -180.0 180.0 GLU 137 -180.0 180.0 ALA 138 -180.0 180.0 ASP 139 -180.0 180.0 ARG 140 -180.0 180.0 LYS 141 -180.0 180.0 PHE 142 -180.0 180.0 GLU 143 -180.0 180.0 GLU 144 -180.0 180.0 LEU 145 -180.0 180.0 VAL 146 -180.0 180.0 GLN 147 -180.0 180.0 THR 148 -180.0 180.0 ARG 149 -180.0 180.0 ASN 150 -180.0 180.0 GLN 151 -180.0 180.0 GLY 152 -180.0 180.0 ASP 153 -180.0 180.0 HIS 154 -180.0 180.0 LEU 155 -180.0 180.0 LEU 156 -180.0 180.0 HIS 157 -180.0 180.0 SER 158 -180.0 180.0 THR 159 -180.0 180.0 ARG 160 -180.0 180.0 LYS 161 -180.0 180.0 GLN 162 -180.0 180.0 VAL 163 -180.0 180.0 GLU 164 -180.0 180.0 GLU 165 -180.0 180.0 ALA 166 -180.0 180.0 GLY 167 -180.0 180.0 ASP 168 -180.0 180.0 LYS 169 -180.0 180.0 LEU 170 -180.0 180.0 PRO 171 -180.0 180.0 ALA 172 -180.0 180.0 ASP 173 -180.0 180.0 ASP 174 -180.0 180.0 LYS 175 -180.0 180.0 THR 176 -180.0 180.0 ALA 177 -180.0 180.0 ILE 178 -180.0 180.0 GLU 179 -180.0 180.0 SER 180 -180.0 180.0 ALA 181 -180.0 180.0 LEU 182 -180.0 180.0 THR 183 -180.0 180.0 ALA 184 -180.0 180.0 LEU 185 -180.0 180.0 GLU 186 -180.0 180.0 THR 187 -180.0 180.0 ALA 188 -180.0 180.0 LEU 189 -180.0 180.0 LYS 190 -180.0 180.0 GLY 191 -180.0 180.0 GLU 192 -180.0 180.0 ASP 193 -180.0 180.0 LYS 194 -180.0 180.0 ALA 195 -180.0 180.0 ALA 196 -180.0 180.0 ILE 197 -180.0 180.0 GLU 198 -180.0 180.0 ALA 199 -180.0 180.0 LYS 200 -180.0 180.0 MET 201 -180.0 180.0 GLN 202 -180.0 180.0 GLU 203 -180.0 180.0 LEU 204 -180.0 180.0 ALA 205 -180.0 180.0 GLN 206 -180.0 180.0 VAL 207 -180.0 180.0 SER 208 -180.0 180.0 GLN 209 -180.0 180.0 LYS 210 -180.0 180.0 LEU 211 -180.0 180.0 MET 212 -180.0 180.0 GLU 213 -180.0 180.0 ILE 214 -180.0 180.0 ALA 215 -180.0 180.0 GLN 216 -180.0 180.0 D 217 -180.0 180.0 ASN 218 -180.0 180.0 ARG 219 -180.0 180.0 LEU 220 -180.0 180.0 LEU 221 -180.0 180.0 LEU 222 -180.0 180.0 THR 223 -180.0 180.0 GLY 224 -180.0 180.0 nsup=223 nsup= 223 nstart_sup= 2 nstart_seq= 2 NZ_START= 2 NZ_END= 224 IZ_SC= 0 After read_dist_constr nhpb 0 Processor 0 CG group 0 absolute rank 0 nhpb 0 link_start= 1 link_end 0 Contact order: 0.163128306878307 Shifting contacts: 2 2 1 LEU 12 THR 8 2 GLY 19 GLU 15 3 VAL 20 THR 16 4 MET 21 GLY 13 5 THR 22 ILE 14 6 THR 22 THR 16 7 THR 23 SER 11 8 THR 23 GLY 13 9 LEU 24 GLY 13 10 LEU 24 ILE 14 11 ILE 25 LEU 12 12 ALA 26 SER 11 13 ALA 26 THR 23 14 LYS 27 LEU 10 15 ASN 28 VAL 7 16 THR 29 THR 8 17 THR 29 ILE 25 18 THR 29 ALA 26 19 THR 30 LEU 5 20 THR 30 VAL 7 21 ILE 31 ASP 6 22 ILE 31 THR 8 23 THR 33 ILE 25 24 THR 33 THR 29 25 HIS 35 ILE 25 26 GLN 37 LEU 24 27 PHE 39 ILE 14 28 ALA 42 MET 17 29 GLN 46 THR 41 30 GLN 46 GLU 43 31 ILE 51 ILE 14 32 HIS 52 GLU 15 33 VAL 53 ILE 14 34 LEU 54 GLY 13 35 LEU 54 MET 21 36 GLN 55 LEU 10 37 GLN 55 LEU 12 38 GLY 56 LEU 10 39 GLY 56 SER 11 40 GLU 57 LEU 10 41 GLU 57 SER 11 42 GLU 57 LYS 27 43 ALA 61 GLU 15 44 ALA 61 GLY 19 45 ALA 61 MET 21 46 ALA 61 LEU 54 47 ASP 63 ARG 58 48 ASP 63 ARG 60 49 ASN 64 MET 21 50 ASN 64 LEU 54 51 ASN 64 GLY 56 52 ASN 64 ALA 61 53 SER 66 HIS 52 54 SER 66 LEU 54 55 LEU 67 VAL 53 56 LEU 67 GLN 55 57 GLY 68 VAL 53 58 GLN 69 HIS 52 59 PHE 70 ILE 51 60 ASN 71 SER 50 61 LEU 72 VAL 49 62 ASP 73 ALA 48 63 ILE 75 SER 47 64 ILE 75 ALA 48 65 ILE 75 VAL 49 66 ILE 75 LEU 72 67 PRO 77 ASN 45 68 PRO 79 ASP 44 69 GLY 81 SER 40 70 GLY 81 THR 41 71 MET 82 PRO 79 72 PRO 83 SER 40 73 PRO 83 THR 41 74 PRO 83 ILE 75 75 PRO 83 ALA 78 76 GLN 84 VAL 38 77 ILE 85 VAL 49 78 ILE 85 LEU 72 79 GLU 86 SER 36 80 GLU 86 VAL 38 81 VAL 87 ILE 14 82 VAL 87 LEU 24 83 VAL 87 PHE 39 84 VAL 87 ILE 51 85 THR 88 LYS 34 86 THR 88 SER 36 87 PHE 89 LEU 12 88 PHE 89 GLY 13 89 PHE 89 LEU 24 90 PHE 89 ILE 25 91 PHE 89 VAL 53 92 ASP 90 LYS 34 93 ILE 91 ILE 25 94 ILE 91 ILE 31 95 ILE 91 THR 33 96 ALA 93 PRO 32 97 GLY 95 ILE 31 98 GLY 95 ILE 91 99 GLY 95 ASP 92 100 ILE 96 ASP 92 101 LEU 97 LEU 12 102 LEU 97 PHE 89 103 LEU 97 ILE 91 104 HIS 98 ASP 90 105 VAL 99 VAL 53 106 VAL 99 PHE 89 107 SER 100 THR 88 108 ALA 101 ILE 51 109 ALA 101 LEU 72 110 ALA 101 ILE 85 111 ALA 101 VAL 87 112 ASP 103 ILE 75 113 ASP 103 ILE 85 114 LYS 104 GLN 84 115 LYS 104 GLU 86 116 ASN 105 ASN 76 117 SER 106 ASP 103 118 GLY 107 LYS 102 119 LYS 108 GLY 74 120 GLU 109 SER 100 121 GLU 109 LYS 102 122 GLN 110 PHE 70 123 GLN 110 LEU 72 124 LYS 111 SER 100 125 ILE 112 PHE 70 126 ILE 112 VAL 99 127 THR 113 HIS 98 128 ILE 114 LEU 67 129 ILE 114 LEU 97 130 ALA 116 GLY 95 131 ALA 116 ILE 96 132 SER 118 ILE 114 133 SER 118 LYS 115 134 GLY 119 GLN 55 135 GLY 119 LYS 65 136 GLY 119 LEU 67 137 LEU 120 LEU 10 138 LEU 120 GLN 55 139 LEU 120 LYS 65 140 GLU 124 LEU 120 141 GLU 124 ASN 121 142 ILE 125 PRO 9 143 ILE 125 LEU 10 144 ILE 125 LEU 120 145 ILE 125 GLU 122 146 MET 128 LEU 10 147 MET 128 GLY 56 148 VAL 129 GLN 126 149 ARG 130 GLN 126 150 ASP 131 LYS 127 151 ALA 132 ARG 58 152 ALA 136 GLU 133 153 ALA 138 ASN 135 154 ASP 139 ARG 58 155 ASP 139 LYS 59 156 PHE 142 VAL 20 157 PHE 142 ARG 60 158 GLU 144 LYS 141 159 LEU 145 PHE 142 160 VAL 146 GLY 18 161 VAL 146 VAL 20 162 VAL 146 PHE 142 163 VAL 146 GLU 143 164 THR 148 LEU 145 165 ARG 149 VAL 146 166 ASN 150 MET 17 167 ASN 150 VAL 146 168 GLN 151 GLN 147 169 GLN 151 THR 148 170 LEU 155 GLY 152 171 LEU 156 ASP 153 172 HIS 157 ARG 80 173 SER 158 HIS 154 174 THR 159 LEU 155 175 ARG 160 LEU 156 176 GLN 162 SER 158 177 GLN 162 THR 159 178 LYS 169 ALA 166 179 LEU 170 VAL 163 180 LEU 170 ALA 166 181 ASP 174 LEU 170 182 ASP 174 PRO 171 183 LYS 175 VAL 163 184 LYS 175 LEU 170 185 GLU 179 LYS 175 186 LEU 182 LEU 156 187 LEU 182 THR 159 188 LEU 182 ARG 160 189 LEU 182 ILE 178 190 LEU 182 GLU 179 191 ALA 184 ALA 181 192 LEU 185 GLY 152 193 LEU 185 LEU 155 194 LEU 185 LEU 156 195 LEU 185 LEU 182 196 GLU 186 LEU 156 197 THR 187 ALA 184 198 ALA 188 LEU 185 199 LEU 189 ARG 149 200 LEU 189 GLY 152 201 LEU 189 ASP 153 202 LEU 189 LEU 156 203 LEU 189 LEU 185 204 LYS 190 THR 187 205 GLU 192 LEU 145 206 LYS 194 GLU 144 207 LYS 194 LEU 145 208 LYS 194 THR 148 209 ALA 196 ALA 188 210 ALA 196 ASP 193 211 ILE 197 THR 148 212 ILE 197 ARG 149 213 ILE 197 ALA 188 214 ILE 197 LEU 189 215 GLU 198 THR 148 216 GLU 198 LYS 194 217 GLU 198 ALA 195 218 ALA 199 ALA 196 219 LYS 200 ALA 184 220 LYS 200 LEU 185 221 MET 201 GLY 152 222 MET 201 LEU 155 223 MET 201 LEU 185 224 GLN 202 ALA 199 225 GLU 203 ALA 181 226 GLU 203 LYS 200 227 LEU 204 LEU 155 228 LEU 204 THR 159 229 LEU 204 ILE 178 230 LEU 204 ALA 181 231 LEU 204 LEU 182 232 LEU 204 LEU 185 233 GLN 206 GLN 202 234 VAL 207 ALA 177 235 VAL 207 ILE 178 236 VAL 207 LEU 204 237 SER 208 ILE 178 238 SER 208 LEU 204 239 LYS 210 PRO 171 240 LEU 211 GLN 162 241 LEU 211 VAL 163 242 LEU 211 LEU 170 243 LEU 211 ILE 178 244 LEU 211 SER 208 245 MET 212 SER 208 246 GLU 213 LYS 210 247 ILE 214 ALA 166 248 ILE 214 LYS 169 249 ILE 214 LEU 170 250 ILE 214 LYS 210 251 ILE 214 LEU 211 252 ALA 215 GLN 162 253 ALA 215 LEU 211 254 ALA 215 MET 212 255 ARG 219 THR 16 256 LEU 220 MET 17 257 LEU 220 SER 40 258 LEU 220 ALA 42 259 LEU 220 ARG 80 260 LEU 220 GLY 81 261 LEU 221 ILE 14 262 LEU 221 THR 16 263 LEU 221 PHE 39 264 LEU 221 VAL 49 265 LEU 221 ILE 51 266 LEU 222 MET 17 267 LEU 222 ALA 42 268 THR 223 GLN 46 269 THR 223 ALA 48 270 GLY 224 SER 50 Geometry of the virtual chain. Res d Theta Phi Dsc Alpha Omega D 1 0.000 0.000 0.000 0.000 0.000 0.000 VAL 2 3.805 0.000 0.000 0.752 64.366 160.827 LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102 LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650 LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782 ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930 VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647 THR 8 3.793 140.640 172.239 1.468 148.381 -108.295 PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463 LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796 SER 11 3.802 137.190 21.985 1.274 163.528 -111.570 LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877 GLY 13 3.799 123.205 -151.734 0.000 0.000 0.000 ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903 GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111 THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259 MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340 GLY 18 3.790 111.805 -56.902 0.000 0.000 0.000 GLY 19 3.806 92.794 38.234 0.000 0.000 0.000 VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954 MET 21 3.796 126.194 143.290 2.675 143.309 -20.759 THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183 THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151 LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048 ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410 ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654 LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755 ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929 THR 29 3.768 94.651 20.664 1.463 164.422 -61.195 THR 30 3.788 113.855 152.239 1.442 147.785 -102.327 ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412 PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895 THR 33 3.804 90.258 58.984 1.458 142.473 -72.626 LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884 HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096 SER 36 3.803 132.097 169.410 1.253 156.005 -126.337 GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530 VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152 PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994 SER 40 3.793 132.915 177.122 1.270 147.792 -46.605 THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100 ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446 GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440 ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746 ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792 GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381 SER 47 3.803 107.434 170.028 1.266 118.713 -79.163 ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887 VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824 SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229 ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832 HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256 VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232 LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332 GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543 GLY 56 3.803 119.122 -164.119 0.000 0.000 0.000 GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667 ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878 LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107 ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766 ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260 ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758 ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400 ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463 LYS 65 3.770 132.159 80.491 2.697 137.901 12.370 SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128 LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302 GLY 68 3.800 93.813 -176.671 0.000 0.000 0.000 GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530 PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427 ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139 LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645 ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275 GLY 74 3.805 135.997 176.317 0.000 0.000 0.000 ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399 ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056 PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218 ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854 PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064 ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912 GLY 81 3.803 112.725 -85.742 0.000 0.000 0.000 MET 82 3.784 95.098 24.955 2.094 161.628 -132.598 PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667 GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211 ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607 GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769 VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412 THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420 PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425 ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351 ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313 ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198 ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049 ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163 GLY 95 3.805 89.139 57.212 0.000 0.000 0.000 ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374 LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611 HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221 VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900 SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005 ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538 LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552 ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662 LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572 ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504 SER 106 3.801 97.149 52.903 1.260 114.072 -83.503 GLY 107 3.772 99.179 22.308 0.000 0.000 0.000 LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494 GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764 GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788 LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129 ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876 THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646 ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159 LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385 ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316 SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408 SER 118 3.806 93.028 58.228 1.261 156.249 -106.071 GLY 119 3.776 123.439 96.919 0.000 0.000 0.000 LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050 ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155 GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743 ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375 GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565 ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355 GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000 LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176 MET 128 3.838 90.548 49.631 2.189 154.336 -25.714 VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464 ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311 ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424 ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559 GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852 ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756 ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238 ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313 GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259 ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381 ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612 ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648 LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851 PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521 GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041 GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324 LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946 VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012 GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606 THR 148 3.809 88.098 54.487 1.456 139.371 -72.764 ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870 ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427 GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566 GLY 152 3.802 89.389 50.319 0.000 0.000 0.000 ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449 HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628 LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385 LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634 HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947 SER 158 3.820 94.692 43.158 1.262 138.686 -91.597 THR 159 3.783 95.802 45.357 1.461 143.946 -74.888 ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473 LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759 GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439 VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340 GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453 GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101 ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007 GLY 167 3.798 95.561 49.604 0.000 0.000 0.000 ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386 LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499 LEU 170 3.796 86.914 78.134 2.100 157.843 2.941 PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453 ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813 ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414 ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885 LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495 THR 176 3.794 90.718 50.265 1.447 142.001 -72.333 ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910 ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232 GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161 SER 180 3.793 93.925 47.479 1.268 134.736 -93.471 ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686 LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913 THR 183 3.791 91.988 52.870 1.442 141.241 -68.960 ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242 LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781 GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989 THR 187 3.805 89.892 52.311 1.452 140.203 -71.288 ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384 LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710 LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709 GLY 191 3.808 91.003 62.727 0.000 0.000 0.000 GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502 ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796 LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661 ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323 ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134 ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174 GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522 ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552 LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731 MET 201 3.814 92.854 44.761 2.525 139.841 -89.359 GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839 GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738 LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145 ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275 GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190 VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656 SER 208 3.832 101.620 34.537 1.282 143.635 -121.055 GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020 LYS 210 3.814 95.192 110.680 2.590 151.502 8.740 LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360 MET 212 3.799 90.344 50.640 1.943 147.665 -154.591 GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325 ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275 ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533 GLN 216 3.804 89.576 48.196 2.380 147.752 19.775 D 217 5.724 108.872 -164.593 0.000 180.000 180.000 ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323 ARG 219 3.841 137.249 32.484 3.520 144.620 87.375 LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164 LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618 LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286 THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144 GLY 224 3.920 114.807 -120.050 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Energy evaluation or minimization calculation. ******************************************************************************** Time for energy evaluation 2.343750000000000E-002 Virtual-chain energies: EVDW= 2.199487E+04 WEIGHT= 1.352790D+00 (SC-SC) EVDW2= 7.829844E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -1.339956E+03 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -5.437736E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 1.239922E+04 WEIGHT= 1.000000D+00 (stretching) EBE= -3.433539E+02 WEIGHT= 1.138730D+00 (bending) ESC= 2.758162E+02 WEIGHT= 1.625800D-01 (SC local) ETORS= 2.341222E+02 WEIGHT= 1.985990D+00 (torsional) ETORSD= 1.149800E+01 WEIGHT= 1.570690D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -1.023075E+03 WEIGHT= 4.288700D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -1.778137E+02 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 2.530101E+02 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= 3.390650E+00 WEIGHT= 6.623000D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= 4.247936E+04 (total) PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ALA 26 14 LEU 10 LYS 27 15 LEU 10 GLN 55 16 LEU 10 GLY 56 17 SER 11 THR 23 18 SER 11 LEU 24 19 SER 11 ILE 25 20 SER 11 ALA 26 21 SER 11 LEU 54 22 SER 11 GLN 55 23 LEU 12 THR 22 24 LEU 12 THR 23 25 LEU 12 LEU 24 26 LEU 12 VAL 53 27 LEU 12 LEU 54 28 GLY 13 MET 21 29 GLY 13 THR 22 30 GLY 13 THR 23 31 GLY 13 HIS 52 32 GLY 13 VAL 53 33 GLY 13 LEU 54 34 ILE 14 VAL 20 35 ILE 14 MET 21 36 ILE 14 ILE 51 37 ILE 14 HIS 52 38 ILE 14 VAL 53 39 GLU 15 GLY 19 40 GLU 15 VAL 20 41 GLU 15 MET 21 42 THR 16 GLY 18 43 THR 16 GLY 19 44 THR 16 ARG 219 45 THR 16 LEU 220 46 THR 16 LEU 221 47 MET 17 GLY 19 48 GLY 18 VAL 20 49 GLY 19 LYS 59 50 GLY 19 ARG 60 51 GLY 19 ALA 61 52 VAL 20 LYS 59 53 VAL 20 ARG 60 54 THR 23 ILE 25 55 ALA 26 ASN 28 56 LYS 27 THR 29 57 THR 30 PRO 32 58 ILE 31 THR 33 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 PRO 32 ASP 92 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 ILE 85 73 GLN 37 GLU 86 74 VAL 38 GLN 84 75 VAL 38 ILE 85 76 VAL 38 GLU 86 77 PHE 39 PRO 83 78 PHE 39 GLN 84 79 PHE 39 ILE 85 80 PHE 39 ASN 218 81 PHE 39 ARG 219 82 PHE 39 LEU 220 83 SER 40 ARG 80 84 SER 40 GLY 81 85 SER 40 MET 82 86 SER 40 PRO 83 87 SER 40 ARG 219 88 SER 40 LEU 220 89 THR 41 GLU 43 90 THR 41 ARG 80 91 THR 41 LEU 220 92 THR 41 LEU 221 93 ALA 42 ARG 80 94 GLU 43 ASN 45 95 GLU 43 PRO 79 96 GLU 43 ARG 80 97 ASP 44 GLN 46 98 ASP 44 PRO 77 99 ASP 44 ALA 78 100 ASP 44 PRO 79 101 ASN 45 SER 47 102 ASN 45 PRO 77 103 GLN 46 ALA 48 104 GLN 46 ILE 75 105 SER 47 LEU 72 106 SER 47 ASP 73 107 SER 47 GLY 74 108 ALA 48 ASN 71 109 ALA 48 LEU 72 110 ALA 48 LEU 222 111 VAL 49 PHE 70 112 VAL 49 ASN 71 113 VAL 49 LEU 221 114 VAL 49 LEU 222 115 VAL 49 THR 223 116 SER 50 GLN 69 117 SER 50 PHE 70 118 SER 50 ASN 71 119 ILE 51 GLY 68 120 ILE 51 GLN 69 121 HIS 52 LEU 67 122 HIS 52 GLY 68 123 VAL 53 LYS 65 124 VAL 53 SER 66 125 VAL 53 LEU 67 126 LEU 54 ASN 64 127 LEU 54 LYS 65 128 LEU 54 SER 66 129 GLN 55 ASN 64 130 GLY 56 ARG 58 131 GLU 57 LYS 59 132 ARG 58 ARG 60 133 LYS 59 ALA 61 134 ARG 60 ALA 62 135 ARG 60 ASP 63 136 ALA 61 ASP 63 137 ALA 62 ASN 64 138 LYS 65 LEU 67 139 SER 66 GLY 68 140 LEU 72 GLY 74 141 ASP 73 ILE 75 142 ILE 75 PRO 77 143 ALA 78 ARG 80 144 PRO 79 GLY 81 145 ARG 80 MET 82 146 GLY 81 PRO 83 147 GLN 84 LYS 102 148 GLN 84 ASP 103 149 ILE 85 ALA 101 150 ILE 85 LYS 102 151 ILE 85 ASP 103 152 GLU 86 SER 100 153 GLU 86 ALA 101 154 VAL 87 VAL 99 155 VAL 87 SER 100 156 THR 88 HIS 98 157 THR 88 VAL 99 158 PHE 89 LEU 97 159 PHE 89 HIS 98 160 ASP 90 ILE 96 161 ASP 90 LEU 97 162 ILE 91 ALA 93 163 ILE 91 ASP 94 164 ILE 91 GLY 95 165 ILE 91 ILE 96 166 ILE 91 LEU 97 167 ASP 92 ASP 94 168 ASP 92 GLY 95 169 ALA 93 GLY 95 170 ASP 94 ILE 96 171 GLY 95 LYS 115 172 ILE 96 THR 113 173 ILE 96 ILE 114 174 ILE 96 LYS 115 175 LEU 97 ILE 112 176 LEU 97 THR 113 177 HIS 98 LYS 111 178 HIS 98 ILE 112 179 HIS 98 THR 113 180 VAL 99 GLN 110 181 VAL 99 LYS 111 182 SER 100 GLU 109 183 SER 100 GLN 110 184 ALA 101 LYS 108 185 ALA 101 GLU 109 186 LYS 102 LYS 104 187 LYS 102 SER 106 188 LYS 102 GLY 107 189 LYS 102 LYS 108 190 ASP 103 ASN 105 191 ASP 103 SER 106 192 ASP 103 GLY 107 193 LYS 104 SER 106 194 ASN 105 GLY 107 195 SER 106 LYS 108 196 ILE 114 ALA 116 197 ILE 114 SER 117 198 LYS 115 SER 117 199 ALA 116 SER 118 200 LEU 120 GLU 122 201 LEU 120 ASP 123 202 LEU 120 GLU 124 203 ASN 121 ASP 123 204 ASN 121 GLU 124 205 GLU 122 GLU 124 206 GLU 122 ILE 125 207 ASP 123 ILE 125 208 ASP 123 GLN 126 209 ASP 123 LYS 127 210 GLU 124 GLN 126 211 GLU 124 LYS 127 212 ILE 125 LYS 127 213 ILE 125 MET 128 214 GLN 126 MET 128 215 GLN 126 VAL 129 216 LYS 127 VAL 129 217 LYS 127 ARG 130 218 LYS 127 ASP 131 219 MET 128 ARG 130 220 MET 128 ASP 131 221 VAL 129 ASP 131 222 VAL 129 ALA 132 223 ARG 130 ALA 132 224 ARG 130 GLU 133 225 ARG 130 ALA 134 226 ASP 131 GLU 133 227 ASP 131 ALA 134 228 ASP 131 ASN 135 229 ALA 132 ALA 134 230 ALA 132 ASN 135 231 GLU 133 ASN 135 232 ALA 134 ALA 136 233 ASN 135 GLU 137 234 ASN 135 ALA 138 235 ALA 136 ALA 138 236 ALA 136 ASP 139 237 GLU 137 ASP 139 238 GLU 137 ARG 140 239 ALA 138 ARG 140 240 ALA 138 LYS 141 241 ASP 139 LYS 141 242 ASP 139 PHE 142 243 ARG 140 PHE 142 244 ARG 140 GLU 143 245 LYS 141 GLU 143 246 LYS 141 GLU 144 247 PHE 142 GLU 144 248 PHE 142 LEU 145 249 GLU 143 LEU 145 250 GLU 143 VAL 146 251 GLU 144 VAL 146 252 GLU 144 GLN 147 253 GLU 144 THR 148 254 LEU 145 GLN 147 255 LEU 145 THR 148 256 LEU 145 ARG 149 257 VAL 146 THR 148 258 VAL 146 ARG 149 259 VAL 146 ASN 150 260 GLN 147 ARG 149 261 GLN 147 ASN 150 262 THR 148 ASN 150 263 THR 148 GLN 151 264 ARG 149 GLN 151 265 ARG 149 GLY 152 266 ASN 150 GLY 152 267 ASN 150 ASP 153 268 GLN 151 ASP 153 269 GLN 151 HIS 154 270 GLY 152 HIS 154 271 GLY 152 LEU 155 272 GLY 152 LEU 156 273 ASP 153 LEU 155 274 ASP 153 LEU 156 275 ASP 153 HIS 157 276 HIS 154 LEU 156 277 HIS 154 HIS 157 278 HIS 154 SER 158 279 LEU 155 HIS 157 280 LEU 155 SER 158 281 LEU 155 THR 159 282 LEU 156 SER 158 283 LEU 156 THR 159 284 HIS 157 THR 159 285 HIS 157 ARG 160 286 SER 158 ARG 160 287 SER 158 LYS 161 288 THR 159 LYS 161 289 THR 159 GLN 162 290 ARG 160 GLN 162 291 ARG 160 VAL 163 292 LYS 161 VAL 163 293 LYS 161 GLU 164 294 GLN 162 GLU 164 295 GLN 162 GLU 165 296 VAL 163 GLU 165 297 VAL 163 ALA 166 298 GLU 164 ALA 166 299 GLU 165 GLY 167 300 ALA 166 ASP 168 301 ALA 166 LYS 169 302 GLY 167 LYS 169 303 ASP 168 LEU 170 304 LEU 170 ALA 172 305 LEU 170 ASP 174 306 PRO 171 ASP 173 307 PRO 171 ASP 174 308 ALA 172 ASP 174 309 ALA 172 LYS 175 310 ASP 173 LYS 175 311 ASP 173 THR 176 312 ASP 174 THR 176 313 ASP 174 ALA 177 314 ASP 174 ILE 178 315 LYS 175 ALA 177 316 LYS 175 ILE 178 317 THR 176 ILE 178 318 THR 176 GLU 179 319 ALA 177 GLU 179 320 ALA 177 SER 180 321 ILE 178 SER 180 322 ILE 178 ALA 181 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 SER 180 ALA 184 328 ALA 181 THR 183 329 ALA 181 ALA 184 330 ALA 181 LEU 185 331 LEU 182 ALA 184 332 LEU 182 LEU 185 333 THR 183 LEU 185 334 THR 183 GLU 186 335 ALA 184 GLU 186 336 ALA 184 THR 187 337 LEU 185 THR 187 338 LEU 185 ALA 188 339 GLU 186 ALA 188 340 GLU 186 LEU 189 341 THR 187 LEU 189 342 THR 187 LYS 190 343 ALA 188 LYS 190 344 LEU 189 GLY 191 345 GLY 191 ASP 193 346 GLU 192 LYS 194 347 ASP 193 ALA 195 348 ASP 193 ALA 196 349 LYS 194 ALA 196 350 LYS 194 ILE 197 351 LYS 194 GLU 198 352 ALA 195 ILE 197 353 ALA 195 GLU 198 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 MET 201 GLU 203 365 MET 201 LEU 204 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLU 203 ALA 205 369 GLU 203 GLN 206 370 LEU 204 GLN 206 371 LEU 204 VAL 207 372 ALA 205 VAL 207 373 ALA 205 SER 208 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -205.777318058350 VDW energy between peptide-group centers: -424.035379958433 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.48153 2 VAL 7 ASN 28 -0.62398 3 VAL 7 THR 29 -0.57193 4 THR 8 LYS 27 -0.38379 5 PRO 9 LYS 27 -0.44119 6 LEU 10 ALA 26 -0.44236 7 LEU 10 GLN 55 -0.36323 8 SER 11 ILE 25 -0.54191 9 SER 11 GLN 55 -0.47476 10 LEU 12 THR 23 -0.70461 11 LEU 12 LEU 24 -0.54423 12 LEU 12 LEU 54 -0.46928 13 GLY 13 MET 21 -0.30522 14 GLY 13 THR 22 -0.60224 15 GLY 13 VAL 53 -0.60160 16 ILE 14 MET 21 -0.51763 17 ILE 14 HIS 52 -0.33948 18 GLU 15 VAL 20 -0.41083 19 THR 16 GLY 18 -0.51228 20 THR 16 LEU 220 -0.45494 21 GLY 19 ARG 60 -0.51578 22 VAL 20 LYS 59 -0.53760 23 VAL 20 ARG 60 -0.97805 24 PRO 32 ILE 91 -0.44711 25 THR 33 ASP 90 -0.56322 26 LYS 34 PHE 89 -0.50822 27 HIS 35 THR 88 -0.56082 28 SER 36 VAL 87 -0.46280 29 GLN 37 GLU 86 -0.55225 30 VAL 38 GLN 84 -0.32796 31 VAL 38 ILE 85 -0.69183 32 PHE 39 GLN 84 -0.42928 33 PHE 39 ARG 219 -0.50536 34 SER 40 LEU 220 -0.58089 35 THR 41 ARG 80 -0.37224 36 THR 41 LEU 220 -0.69371 37 GLU 43 ASN 45 -0.65532 38 GLU 43 PRO 79 -0.33314 39 ASP 44 ALA 78 -0.43076 40 SER 47 ASP 73 -0.48730 41 SER 47 GLY 74 -0.33718 42 ALA 48 LEU 72 -0.48701 43 VAL 49 ASN 71 -0.43151 44 VAL 49 LEU 222 -0.43100 45 SER 50 PHE 70 -0.51669 46 ILE 51 GLN 69 -0.42881 47 HIS 52 GLY 68 -0.52354 48 VAL 53 SER 66 -0.50714 49 LEU 54 ASN 64 -0.33303 50 LEU 54 LYS 65 -0.54759 51 GLN 55 ASN 64 -0.57742 52 ARG 60 ALA 62 -0.86353 53 ALA 61 ASP 63 -0.84588 54 PRO 79 GLY 81 -0.52123 55 GLN 84 ASP 103 -0.41783 56 ILE 85 ALA 101 -0.40253 57 ILE 85 LYS 102 -0.51658 58 GLU 86 ALA 101 -0.55297 59 VAL 87 SER 100 -0.51904 60 THR 88 VAL 99 -0.43799 61 PHE 89 HIS 98 -0.54664 62 ASP 90 LEU 97 -0.66458 63 ILE 91 GLY 95 -0.42825 64 ILE 91 ILE 96 -0.39615 65 ASP 92 ASP 94 -1.00835 66 ILE 96 ILE 114 -0.43048 67 LEU 97 THR 113 -0.53544 68 HIS 98 ILE 112 -0.46640 69 VAL 99 LYS 111 -0.50822 70 SER 100 GLN 110 -0.47894 71 ALA 101 GLU 109 -0.44947 72 LYS 102 GLY 107 -0.34632 73 LYS 102 LYS 108 -0.50521 74 ASP 103 ASN 105 -0.68064 75 ASP 103 SER 106 -0.45487 76 LYS 104 SER 106 -0.90051 77 LYS 115 SER 117 -0.83832 78 LEU 120 GLU 124 -0.31301 79 ASN 121 ASP 123 -0.88420 80 ASN 121 GLU 124 -0.43123 81 GLU 122 GLU 124 -1.07536 82 GLU 122 ILE 125 -0.40287 83 ASP 123 ILE 125 -1.21680 84 ASP 123 GLN 126 -0.51110 85 GLU 124 GLN 126 -1.28072 86 GLU 124 LYS 127 -0.54464 87 ILE 125 LYS 127 -1.11567 88 ILE 125 MET 128 -0.39209 89 GLN 126 MET 128 -0.92208 90 GLN 126 VAL 129 -0.43525 91 LYS 127 VAL 129 -1.20678 92 LYS 127 ARG 130 -0.48832 93 MET 128 ARG 130 -0.96532 94 MET 128 ASP 131 -0.41644 95 VAL 129 ASP 131 -0.93679 96 VAL 129 ALA 132 -0.35918 97 ARG 130 ALA 132 -0.92723 98 ARG 130 GLU 133 -0.48068 99 ASP 131 GLU 133 -1.32930 100 ASP 131 ALA 134 -0.55223 101 ALA 132 ALA 134 -1.06036 102 ALA 132 ASN 135 -0.50326 103 GLU 133 ASN 135 -0.91233 104 ASN 135 GLU 137 -0.89703 105 ASN 135 ALA 138 -0.40686 106 ALA 136 ALA 138 -0.96453 107 ALA 136 ASP 139 -0.45546 108 GLU 137 ASP 139 -1.20675 109 GLU 137 ARG 140 -0.46331 110 ALA 138 ARG 140 -1.12598 111 ALA 138 LYS 141 -0.50112 112 ASP 139 LYS 141 -1.24474 113 ASP 139 PHE 142 -0.52872 114 ARG 140 PHE 142 -1.11173 115 ARG 140 GLU 143 -0.40506 116 LYS 141 GLU 143 -0.91955 117 LYS 141 GLU 144 -0.42416 118 PHE 142 GLU 144 -1.08396 119 PHE 142 LEU 145 -0.40582 120 GLU 143 LEU 145 -0.96154 121 GLU 143 VAL 146 -0.45402 122 GLU 144 VAL 146 -1.26998 123 GLU 144 GLN 147 -0.52287 124 LEU 145 GLN 147 -1.12320 125 LEU 145 THR 148 -0.52237 126 VAL 146 THR 148 -1.18267 127 VAL 146 ARG 149 -0.49177 128 GLN 147 ARG 149 -0.91175 129 GLN 147 ASN 150 -0.42439 130 THR 148 ASN 150 -1.03448 131 THR 148 GLN 151 -0.45097 132 ARG 149 GLN 151 -1.06687 133 ARG 149 GLY 152 -0.49905 134 ASN 150 GLY 152 -1.20618 135 ASN 150 ASP 153 -0.45047 136 GLN 151 ASP 153 -1.03738 137 GLN 151 HIS 154 -0.45677 138 GLY 152 HIS 154 -1.21193 139 GLY 152 LEU 155 -0.53425 140 ASP 153 LEU 155 -1.13349 141 ASP 153 LEU 156 -0.49915 142 HIS 154 LEU 156 -1.03643 143 HIS 154 HIS 157 -0.49236 144 LEU 155 HIS 157 -0.92322 145 LEU 155 SER 158 -0.42356 146 LEU 156 SER 158 -0.81175 147 LEU 156 THR 159 -0.33269 148 HIS 157 THR 159 -0.86288 149 HIS 157 ARG 160 -0.33965 150 SER 158 ARG 160 -1.01024 151 SER 158 LYS 161 -0.43933 152 THR 159 LYS 161 -1.11833 153 THR 159 GLN 162 -0.46654 154 ARG 160 GLN 162 -1.02320 155 ARG 160 VAL 163 -0.33196 156 LYS 161 VAL 163 -0.87280 157 LYS 161 GLU 164 -0.40854 158 GLN 162 GLU 164 -1.16265 159 GLN 162 GLU 165 -0.51590 160 VAL 163 GLU 165 -1.07955 161 VAL 163 ALA 166 -0.42056 162 GLU 164 ALA 166 -0.94489 163 ALA 166 ASP 168 -0.75938 164 ALA 166 LYS 169 -0.36082 165 GLY 167 LYS 169 -0.67846 166 PRO 171 ASP 173 -0.85728 167 PRO 171 ASP 174 -0.38762 168 ALA 172 ASP 174 -1.00456 169 ALA 172 LYS 175 -0.39583 170 ASP 173 LYS 175 -0.89271 171 ASP 173 THR 176 -0.34005 172 ASP 174 THR 176 -0.94135 173 ASP 174 ALA 177 -0.44927 174 LYS 175 ALA 177 -1.07799 175 LYS 175 ILE 178 -0.45648 176 THR 176 ILE 178 -0.85466 177 THR 176 GLU 179 -0.34112 178 ALA 177 GLU 179 -0.86231 179 ALA 177 SER 180 -0.38344 180 ILE 178 SER 180 -1.06367 181 ILE 178 ALA 181 -0.51058 182 GLU 179 ALA 181 -1.29930 183 GLU 179 LEU 182 -0.46817 184 SER 180 LEU 182 -1.01357 185 SER 180 THR 183 -0.43819 186 ALA 181 THR 183 -1.15971 187 ALA 181 ALA 184 -0.55907 188 LEU 182 ALA 184 -1.20882 189 LEU 182 LEU 185 -0.48215 190 THR 183 LEU 185 -1.00634 191 THR 183 GLU 186 -0.38195 192 ALA 184 GLU 186 -1.00258 193 ALA 184 THR 187 -0.42253 194 LEU 185 THR 187 -1.13975 195 LEU 185 ALA 188 -0.44144 196 GLU 186 ALA 188 -1.02675 197 GLU 186 LEU 189 -0.30498 198 THR 187 LEU 189 -0.94420 199 ALA 188 LYS 190 -0.90521 200 ASP 193 ALA 195 -0.94902 201 ASP 193 ALA 196 -0.37531 202 LYS 194 ALA 196 -1.05024 203 LYS 194 ILE 197 -0.45793 204 ALA 195 ILE 197 -1.11037 205 ALA 195 GLU 198 -0.55402 206 ALA 196 GLU 198 -1.23714 207 ALA 196 ALA 199 -0.40849 208 ILE 197 ALA 199 -0.94200 209 ILE 197 LYS 200 -0.40355 210 GLU 198 LYS 200 -1.10143 211 GLU 198 MET 201 -0.49409 212 ALA 199 MET 201 -1.12797 213 ALA 199 GLN 202 -0.46874 214 LYS 200 GLN 202 -1.15793 215 LYS 200 GLU 203 -0.46329 216 MET 201 GLU 203 -1.08873 217 MET 201 LEU 204 -0.50083 218 GLN 202 LEU 204 -1.22519 219 GLN 202 ALA 205 -0.50545 220 GLU 203 ALA 205 -1.16733 221 GLU 203 GLN 206 -0.38911 222 LEU 204 GLN 206 -0.86222 223 LEU 204 VAL 207 -0.36876 224 ALA 205 VAL 207 -0.70745 225 SER 208 LYS 210 -0.96103 226 SER 208 LEU 211 -0.45390 227 GLN 209 LEU 211 -1.04268 228 GLN 209 MET 212 -0.43188 229 LYS 210 MET 212 -1.12113 230 LYS 210 GLU 213 -0.42014 231 LEU 211 GLU 213 -1.04594 232 LEU 211 ILE 214 -0.48799 233 MET 212 ILE 214 -1.02111 234 MET 212 ALA 215 -0.48354 235 GLU 213 ALA 215 -0.97261 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.48153 2 VAL 7 ASN 28 -0.62398 3 PRO 9 LYS 27 -0.44119 4 LEU 10 ALA 26 -0.44236 5 SER 11 ILE 25 -0.54191 6 SER 11 GLN 55 -0.47476 7 LEU 12 THR 23 -0.70461 8 LEU 12 LEU 54 -0.46928 9 GLY 13 THR 22 -0.60224 10 GLY 13 VAL 53 -0.60160 11 ILE 14 MET 21 -0.51763 12 ILE 14 HIS 52 -0.33948 13 GLU 15 VAL 20 -0.41083 14 THR 16 GLY 18 -0.51228 15 THR 16 LEU 220 -0.45494 16 VAL 20 ARG 60 -0.97805 17 PRO 32 ILE 91 -0.44711 18 THR 33 ASP 90 -0.56322 19 LYS 34 PHE 89 -0.50822 20 HIS 35 THR 88 -0.56082 21 SER 36 VAL 87 -0.46280 22 GLN 37 GLU 86 -0.55225 23 VAL 38 ILE 85 -0.69183 24 PHE 39 GLN 84 -0.42928 25 PHE 39 ARG 219 -0.50536 26 THR 41 ARG 80 -0.37224 27 THR 41 LEU 220 -0.69371 28 GLU 43 ASN 45 -0.65532 29 GLU 43 PRO 79 -0.33314 30 ASP 44 ALA 78 -0.43076 31 SER 47 ASP 73 -0.48730 32 ALA 48 LEU 72 -0.48701 33 VAL 49 ASN 71 -0.43151 34 VAL 49 LEU 222 -0.43100 35 SER 50 PHE 70 -0.51669 36 ILE 51 GLN 69 -0.42881 37 HIS 52 GLY 68 -0.52354 38 VAL 53 SER 66 -0.50714 39 LEU 54 LYS 65 -0.54759 40 GLN 55 ASN 64 -0.57742 41 ARG 60 ALA 62 -0.86353 42 ALA 61 ASP 63 -0.84588 43 PRO 79 GLY 81 -0.52123 44 GLN 84 ASP 103 -0.41783 45 ILE 85 LYS 102 -0.51658 46 GLU 86 ALA 101 -0.55297 47 VAL 87 SER 100 -0.51904 48 THR 88 VAL 99 -0.43799 49 PHE 89 HIS 98 -0.54664 50 ASP 90 LEU 97 -0.66458 51 ILE 91 GLY 95 -0.42825 52 ASP 92 ASP 94 -1.00835 53 ILE 96 ILE 114 -0.43048 54 LEU 97 THR 113 -0.53544 55 HIS 98 ILE 112 -0.46640 56 VAL 99 LYS 111 -0.50822 57 SER 100 GLN 110 -0.47894 58 ALA 101 GLU 109 -0.44947 59 LYS 102 LYS 108 -0.50521 60 ASP 103 ASN 105 -0.68064 61 ASP 103 SER 106 -0.45487 62 LYS 104 SER 106 -0.90051 63 LYS 115 SER 117 -0.83832 64 LEU 120 GLU 124 -0.31301 65 ASN 121 ASP 123 -0.88420 66 ASN 121 GLU 124 -0.43123 67 GLU 122 GLU 124 -1.07536 68 GLU 122 ILE 125 -0.40287 69 ASP 123 ILE 125 -1.21680 70 ASP 123 GLN 126 -0.51110 71 GLU 124 GLN 126 -1.28072 72 GLU 124 LYS 127 -0.54464 73 ILE 125 LYS 127 -1.11567 74 ILE 125 MET 128 -0.39209 75 GLN 126 MET 128 -0.92208 76 GLN 126 VAL 129 -0.43525 77 LYS 127 VAL 129 -1.20678 78 LYS 127 ARG 130 -0.48832 79 MET 128 ARG 130 -0.96532 80 MET 128 ASP 131 -0.41644 81 VAL 129 ASP 131 -0.93679 82 VAL 129 ALA 132 -0.35918 83 ARG 130 ALA 132 -0.92723 84 ARG 130 GLU 133 -0.48068 85 ASP 131 GLU 133 -1.32930 86 ASP 131 ALA 134 -0.55223 87 ALA 132 ALA 134 -1.06036 88 ALA 132 ASN 135 -0.50326 89 GLU 133 ASN 135 -0.91233 90 ASN 135 GLU 137 -0.89703 91 ASN 135 ALA 138 -0.40686 92 ALA 136 ALA 138 -0.96453 93 ALA 136 ASP 139 -0.45546 94 GLU 137 ASP 139 -1.20675 95 GLU 137 ARG 140 -0.46331 96 ALA 138 ARG 140 -1.12598 97 ALA 138 LYS 141 -0.50112 98 ASP 139 LYS 141 -1.24474 99 ASP 139 PHE 142 -0.52872 100 ARG 140 PHE 142 -1.11173 101 ARG 140 GLU 143 -0.40506 102 LYS 141 GLU 143 -0.91955 103 LYS 141 GLU 144 -0.42416 104 PHE 142 GLU 144 -1.08396 105 PHE 142 LEU 145 -0.40582 106 GLU 143 LEU 145 -0.96154 107 GLU 143 VAL 146 -0.45402 108 GLU 144 VAL 146 -1.26998 109 GLU 144 GLN 147 -0.52287 110 LEU 145 GLN 147 -1.12320 111 LEU 145 THR 148 -0.52237 112 VAL 146 THR 148 -1.18267 113 VAL 146 ARG 149 -0.49177 114 GLN 147 ARG 149 -0.91175 115 GLN 147 ASN 150 -0.42439 116 THR 148 ASN 150 -1.03448 117 THR 148 GLN 151 -0.45097 118 ARG 149 GLN 151 -1.06687 119 ARG 149 GLY 152 -0.49905 120 ASN 150 GLY 152 -1.20618 121 ASN 150 ASP 153 -0.45047 122 GLN 151 ASP 153 -1.03738 123 GLN 151 HIS 154 -0.45677 124 GLY 152 HIS 154 -1.21193 125 GLY 152 LEU 155 -0.53425 126 ASP 153 LEU 155 -1.13349 127 ASP 153 LEU 156 -0.49915 128 HIS 154 LEU 156 -1.03643 129 HIS 154 HIS 157 -0.49236 130 LEU 155 HIS 157 -0.92322 131 LEU 155 SER 158 -0.42356 132 LEU 156 SER 158 -0.81175 133 LEU 156 THR 159 -0.33269 134 HIS 157 THR 159 -0.86288 135 HIS 157 ARG 160 -0.33965 136 SER 158 ARG 160 -1.01024 137 SER 158 LYS 161 -0.43933 138 THR 159 LYS 161 -1.11833 139 THR 159 GLN 162 -0.46654 140 ARG 160 GLN 162 -1.02320 141 ARG 160 VAL 163 -0.33196 142 LYS 161 VAL 163 -0.87280 143 LYS 161 GLU 164 -0.40854 144 GLN 162 GLU 164 -1.16265 145 GLN 162 GLU 165 -0.51590 146 VAL 163 GLU 165 -1.07955 147 VAL 163 ALA 166 -0.42056 148 GLU 164 ALA 166 -0.94489 149 ALA 166 ASP 168 -0.75938 150 ALA 166 LYS 169 -0.36082 151 GLY 167 LYS 169 -0.67846 152 PRO 171 ASP 173 -0.85728 153 PRO 171 ASP 174 -0.38762 154 ALA 172 ASP 174 -1.00456 155 ALA 172 LYS 175 -0.39583 156 ASP 173 LYS 175 -0.89271 157 ASP 173 THR 176 -0.34005 158 ASP 174 THR 176 -0.94135 159 ASP 174 ALA 177 -0.44927 160 LYS 175 ALA 177 -1.07799 161 LYS 175 ILE 178 -0.45648 162 THR 176 ILE 178 -0.85466 163 THR 176 GLU 179 -0.34112 164 ALA 177 GLU 179 -0.86231 165 ALA 177 SER 180 -0.38344 166 ILE 178 SER 180 -1.06367 167 ILE 178 ALA 181 -0.51058 168 GLU 179 ALA 181 -1.29930 169 GLU 179 LEU 182 -0.46817 170 SER 180 LEU 182 -1.01357 171 SER 180 THR 183 -0.43819 172 ALA 181 THR 183 -1.15971 173 ALA 181 ALA 184 -0.55907 174 LEU 182 ALA 184 -1.20882 175 LEU 182 LEU 185 -0.48215 176 THR 183 LEU 185 -1.00634 177 THR 183 GLU 186 -0.38195 178 ALA 184 GLU 186 -1.00258 179 ALA 184 THR 187 -0.42253 180 LEU 185 THR 187 -1.13975 181 LEU 185 ALA 188 -0.44144 182 GLU 186 ALA 188 -1.02675 183 GLU 186 LEU 189 -0.30498 184 THR 187 LEU 189 -0.94420 185 ALA 188 LYS 190 -0.90521 186 ASP 193 ALA 195 -0.94902 187 ASP 193 ALA 196 -0.37531 188 LYS 194 ALA 196 -1.05024 189 LYS 194 ILE 197 -0.45793 190 ALA 195 ILE 197 -1.11037 191 ALA 195 GLU 198 -0.55402 192 ALA 196 GLU 198 -1.23714 193 ALA 196 ALA 199 -0.40849 194 ILE 197 ALA 199 -0.94200 195 ILE 197 LYS 200 -0.40355 196 GLU 198 LYS 200 -1.10143 197 GLU 198 MET 201 -0.49409 198 ALA 199 MET 201 -1.12797 199 ALA 199 GLN 202 -0.46874 200 LYS 200 GLN 202 -1.15793 201 LYS 200 GLU 203 -0.46329 202 MET 201 GLU 203 -1.08873 203 MET 201 LEU 204 -0.50083 204 GLN 202 LEU 204 -1.22519 205 GLN 202 ALA 205 -0.50545 206 GLU 203 ALA 205 -1.16733 207 GLU 203 GLN 206 -0.38911 208 LEU 204 GLN 206 -0.86222 209 LEU 204 VAL 207 -0.36876 210 ALA 205 VAL 207 -0.70745 211 SER 208 LYS 210 -0.96103 212 SER 208 LEU 211 -0.45390 213 GLN 209 LEU 211 -1.04268 214 GLN 209 MET 212 -0.43188 215 LYS 210 MET 212 -1.12113 216 LYS 210 GLU 213 -0.42014 217 LEU 211 GLU 213 -1.04594 218 LEU 211 ILE 214 -0.48799 219 MET 212 ILE 214 -1.02111 220 MET 212 ALA 215 -0.48354 221 GLU 213 ALA 215 -0.97261 Helix 1 121 135 Helix 2 136 166 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 14 55 51 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 39 91 83 antiparallel beta 5 46 52 73 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 83 90 103 96 antiparallel beta 8 95 102 114 107 UNRES seq: beta 9 12 28 25 beta 11 15 56 52 beta 12 16 24 20 beta 32 40 92 84 beta 47 53 74 68 beta 53 56 67 64 beta 84 91 104 97 beta 96 103 115 108 helix 122 136 helix 137 167 helix 172 191 helix 194 209 helix 210 216 roznica -7.149836278586008E-013 1 RMS deviation from the reference structure: 0.000 % of native contacts: 100.000 % of nonnative contacts: 0.000 contact order: 0.163 CG processor 0 is finishing work. Total wall clock time 5.859375000000000E-002 sec