EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:01:33 REMARK 6 MODELLER OBJECTIVE FUNCTION: 72.0116 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 42.857 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1550.57556 REMARK 6 GA341 score: 0.79526 REMARK 6 Normalized DOPE score: 1.41710 REMARK 6 TEMPLATE: 2i13A02 78:A - 98:A MODELS 1: - 21: AT 42.9% ATOM 1 N PHE 54 -23.260 23.285 65.486 1.00 42.06 N ATOM 2 CA PHE 54 -24.009 24.561 65.430 1.00 42.06 C ATOM 3 CB PHE 54 -23.144 25.743 65.898 1.00 42.06 C ATOM 4 CG PHE 54 -23.077 25.657 67.381 1.00 42.06 C ATOM 5 CD1 PHE 54 -24.118 26.142 68.137 1.00 42.06 C ATOM 6 CD2 PHE 54 -21.989 25.105 68.017 1.00 42.06 C ATOM 7 CE1 PHE 54 -24.083 26.075 69.507 1.00 42.06 C ATOM 8 CE2 PHE 54 -21.949 25.035 69.389 1.00 42.06 C ATOM 9 CZ PHE 54 -22.995 25.520 70.136 1.00 42.06 C ATOM 10 C PHE 54 -24.547 24.858 64.076 1.00 42.06 C ATOM 11 O PHE 54 -23.984 24.451 63.061 1.00 42.06 O ATOM 12 N ILE 55 -25.680 25.583 64.045 1.00127.25 N ATOM 13 CA ILE 55 -26.320 25.884 62.804 1.00127.25 C ATOM 14 CB ILE 55 -27.707 25.290 62.757 1.00127.25 C ATOM 15 CG1 ILE 55 -28.251 25.188 61.326 1.00127.25 C ATOM 16 CG2 ILE 55 -28.605 26.103 63.699 1.00127.25 C ATOM 17 CD1 ILE 55 -28.505 26.537 60.672 1.00127.25 C ATOM 18 C ILE 55 -26.369 27.380 62.687 1.00127.25 C ATOM 19 O ILE 55 -26.695 28.075 63.649 1.00127.25 O ATOM 20 N CYS 56 -25.994 27.913 61.505 1.00 41.33 N ATOM 21 CA CYS 56 -25.978 29.334 61.298 1.00 41.33 C ATOM 22 CB CYS 56 -25.148 29.767 60.076 1.00 41.33 C ATOM 23 SG CYS 56 -25.143 31.570 59.843 1.00 41.33 S ATOM 24 C CYS 56 -27.387 29.794 61.102 1.00 41.33 C ATOM 25 O CYS 56 -28.148 29.221 60.326 1.00 41.33 O ATOM 26 N ALA 57 -27.772 30.881 61.789 1.00 41.39 N ATOM 27 CA ALA 57 -29.141 31.288 61.731 1.00 41.39 C ATOM 28 CB ALA 57 -29.433 32.504 62.624 1.00 41.39 C ATOM 29 C ALA 57 -29.538 31.669 60.338 1.00 41.39 C ATOM 30 O ALA 57 -30.586 31.239 59.857 1.00 41.39 O ATOM 31 N GLN 58 -28.733 32.503 59.653 1.00109.35 N ATOM 32 CA GLN 58 -29.203 32.947 58.371 1.00109.35 C ATOM 33 CB GLN 58 -28.462 34.184 57.837 1.00109.35 C ATOM 34 CG GLN 58 -28.749 35.452 58.644 1.00109.35 C ATOM 35 CD GLN 58 -28.253 36.641 57.836 1.00109.35 C ATOM 36 OE1 GLN 58 -28.331 36.646 56.608 1.00109.35 O ATOM 37 NE2 GLN 58 -27.730 37.680 58.540 1.00109.35 N ATOM 38 C GLN 58 -29.151 31.898 57.301 1.00109.35 C ATOM 39 O GLN 58 -30.161 31.619 56.656 1.00109.35 O ATOM 40 N CYS 59 -27.967 31.292 57.080 1.00 49.20 N ATOM 41 CA CYS 59 -27.808 30.353 56.001 1.00 49.20 C ATOM 42 CB CYS 59 -26.335 30.048 55.670 1.00 49.20 C ATOM 43 SG CYS 59 -25.445 29.286 57.057 1.00 49.20 S ATOM 44 C CYS 59 -28.503 29.060 56.295 1.00 49.20 C ATOM 45 O CYS 59 -29.152 28.483 55.423 1.00 49.20 O ATOM 46 N GLY 60 -28.395 28.567 57.544 1.00 22.72 N ATOM 47 CA GLY 60 -29.005 27.313 57.870 1.00 22.72 C ATOM 48 C GLY 60 -27.968 26.233 57.783 1.00 22.72 C ATOM 49 O GLY 60 -28.254 25.072 58.069 1.00 22.72 O ATOM 50 N LYS 61 -26.724 26.583 57.396 1.00118.09 N ATOM 51 CA LYS 61 -25.699 25.581 57.301 1.00118.09 C ATOM 52 CB LYS 61 -24.379 26.044 56.658 1.00118.09 C ATOM 53 CG LYS 61 -24.430 26.208 55.145 1.00118.09 C ATOM 54 CD LYS 61 -23.108 26.690 54.549 1.00118.09 C ATOM 55 CE LYS 61 -22.067 25.576 54.416 1.00118.09 C ATOM 56 NZ LYS 61 -20.821 26.108 53.821 1.00118.09 N ATOM 57 C LYS 61 -25.322 25.135 58.674 1.00118.09 C ATOM 58 O LYS 61 -25.348 25.912 59.627 1.00118.09 O ATOM 59 N SER 62 -24.956 23.845 58.801 1.00 48.36 N ATOM 60 CA SER 62 -24.551 23.319 60.071 1.00 48.36 C ATOM 61 CB SER 62 -25.248 22.001 60.452 1.00 48.36 C ATOM 62 OG SER 62 -26.642 22.218 60.608 1.00 48.36 O ATOM 63 C SER 62 -23.087 23.046 59.974 1.00 48.36 C ATOM 64 O SER 62 -22.573 22.765 58.891 1.00 48.36 O ATOM 65 N PHE 63 -22.375 23.143 61.115 1.00141.30 N ATOM 66 CA PHE 63 -20.955 22.956 61.103 1.00141.30 C ATOM 67 CB PHE 63 -20.183 24.263 61.367 1.00141.30 C ATOM 68 CG PHE 63 -20.382 25.162 60.193 1.00141.30 C ATOM 69 CD1 PHE 63 -21.491 25.973 60.111 1.00141.30 C ATOM 70 CD2 PHE 63 -19.465 25.180 59.166 1.00141.30 C ATOM 71 CE1 PHE 63 -21.672 26.794 59.024 1.00141.30 C ATOM 72 CE2 PHE 63 -19.640 26.001 58.078 1.00141.30 C ATOM 73 CZ PHE 63 -20.747 26.810 58.009 1.00141.30 C ATOM 74 C PHE 63 -20.574 21.987 62.176 1.00141.30 C ATOM 75 O PHE 63 -21.268 21.829 63.179 1.00141.30 O ATOM 76 N LYS 64 -19.451 21.283 61.944 1.00118.63 N ATOM 77 CA LYS 64 -18.910 20.337 62.871 1.00118.63 C ATOM 78 CB LYS 64 -17.712 19.559 62.300 1.00118.63 C ATOM 79 CG LYS 64 -17.142 18.527 63.273 1.00118.63 C ATOM 80 CD LYS 64 -16.101 17.591 62.650 1.00118.63 C ATOM 81 CE LYS 64 -16.680 16.589 61.653 1.00118.63 C ATOM 82 NZ LYS 64 -16.730 17.190 60.302 1.00118.63 N ATOM 83 C LYS 64 -18.409 21.061 64.078 1.00118.63 C ATOM 84 O LYS 64 -18.566 20.585 65.202 1.00118.63 O ATOM 85 N TYR 65 -17.790 22.245 63.882 1.00 99.09 N ATOM 86 CA TYR 65 -17.168 22.893 65.003 1.00 99.09 C ATOM 87 CB TYR 65 -15.652 23.074 64.823 1.00 99.09 C ATOM 88 CG TYR 65 -15.067 21.730 64.556 1.00 99.09 C ATOM 89 CD1 TYR 65 -15.012 21.258 63.266 1.00 99.09 C ATOM 90 CD2 TYR 65 -14.583 20.943 65.575 1.00 99.09 C ATOM 91 CE1 TYR 65 -14.477 20.024 62.990 1.00 99.09 C ATOM 92 CE2 TYR 65 -14.048 19.704 65.305 1.00 99.09 C ATOM 93 CZ TYR 65 -13.996 19.243 64.011 1.00 99.09 C ATOM 94 OH TYR 65 -13.450 17.973 63.727 1.00 99.09 O ATOM 95 C TYR 65 -17.736 24.267 65.169 1.00 99.09 C ATOM 96 O TYR 65 -18.091 24.938 64.200 1.00 99.09 O ATOM 97 N THR 66 -17.824 24.710 66.440 1.00 28.26 N ATOM 98 CA THR 66 -18.352 25.992 66.806 1.00 28.26 C ATOM 99 CB THR 66 -18.407 26.191 68.293 1.00 28.26 C ATOM 100 OG1 THR 66 -19.202 25.180 68.896 1.00 28.26 O ATOM 101 CG2 THR 66 -19.006 27.577 68.581 1.00 28.26 C ATOM 102 C THR 66 -17.456 27.046 66.239 1.00 28.26 C ATOM 103 O THR 66 -17.919 28.088 65.775 1.00 28.26 O ATOM 104 N TYR 67 -16.136 26.785 66.257 1.00 89.56 N ATOM 105 CA TYR 67 -15.152 27.719 65.790 1.00 89.56 C ATOM 106 CB TYR 67 -13.729 27.146 65.924 1.00 89.56 C ATOM 107 CG TYR 67 -12.736 28.109 65.366 1.00 89.56 C ATOM 108 CD1 TYR 67 -12.372 29.233 66.071 1.00 89.56 C ATOM 109 CD2 TYR 67 -12.149 27.870 64.145 1.00 89.56 C ATOM 110 CE1 TYR 67 -11.451 30.115 65.559 1.00 89.56 C ATOM 111 CE2 TYR 67 -11.225 28.749 63.626 1.00 89.56 C ATOM 112 CZ TYR 67 -10.877 29.876 64.335 1.00 89.56 C ATOM 113 OH TYR 67 -9.930 30.780 63.810 1.00 89.56 O ATOM 114 C TYR 67 -15.405 28.004 64.344 1.00 89.56 C ATOM 115 O TYR 67 -15.380 29.160 63.922 1.00 89.56 O ATOM 116 N THR 68 -15.672 26.952 63.549 1.00 28.96 N ATOM 117 CA THR 68 -15.873 27.108 62.138 1.00 28.96 C ATOM 118 CB THR 68 -16.098 25.803 61.434 1.00 28.96 C ATOM 119 OG1 THR 68 -14.988 24.940 61.626 1.00 28.96 O ATOM 120 CG2 THR 68 -16.303 26.081 59.935 1.00 28.96 C ATOM 121 C THR 68 -17.089 27.937 61.891 1.00 28.96 C ATOM 122 O THR 68 -17.084 28.813 61.028 1.00 28.96 O ATOM 123 N LEU 69 -18.178 27.684 62.640 1.00 59.70 N ATOM 124 CA LEU 69 -19.388 28.402 62.379 1.00 59.70 C ATOM 125 CB LEU 69 -20.586 27.913 63.202 1.00 59.70 C ATOM 126 CG LEU 69 -21.866 28.694 62.871 1.00 59.70 C ATOM 127 CD1 LEU 69 -22.215 28.567 61.380 1.00 59.70 C ATOM 128 CD2 LEU 69 -23.022 28.265 63.778 1.00 59.70 C ATOM 129 C LEU 69 -19.177 29.854 62.675 1.00 59.70 C ATOM 130 O LEU 69 -19.659 30.717 61.942 1.00 59.70 O ATOM 131 N LYS 70 -18.431 30.162 63.752 1.00 90.53 N ATOM 132 CA LYS 70 -18.227 31.530 64.130 1.00 90.53 C ATOM 133 CB LYS 70 -17.334 31.685 65.373 1.00 90.53 C ATOM 134 CG LYS 70 -17.175 33.139 65.819 1.00 90.53 C ATOM 135 CD LYS 70 -16.584 33.284 67.220 1.00 90.53 C ATOM 136 CE LYS 70 -17.522 32.776 68.316 1.00 90.53 C ATOM 137 NZ LYS 70 -16.895 32.938 69.645 1.00 90.53 N ATOM 138 C LYS 70 -17.556 32.243 63.000 1.00 90.53 C ATOM 139 O LYS 70 -17.899 33.383 62.689 1.00 90.53 O ATOM 140 N ILE 71 -16.581 31.583 62.350 1.00 25.22 N ATOM 141 CA ILE 71 -15.882 32.199 61.261 1.00 25.22 C ATOM 142 CB ILE 71 -14.786 31.338 60.701 1.00 25.22 C ATOM 143 CG1 ILE 71 -13.726 31.040 61.776 1.00 25.22 C ATOM 144 CG2 ILE 71 -14.224 32.047 59.457 1.00 25.22 C ATOM 145 CD1 ILE 71 -12.733 29.946 61.385 1.00 25.22 C ATOM 146 C ILE 71 -16.871 32.434 60.167 1.00 25.22 C ATOM 147 O ILE 71 -16.882 33.493 59.543 1.00 25.22 O ATOM 148 N HIS 72 -17.744 31.441 59.926 1.00 42.65 N ATOM 149 CA HIS 72 -18.714 31.530 58.877 1.00 42.65 C ATOM 150 ND1 HIS 72 -20.216 30.034 56.363 1.00 42.65 N ATOM 151 CG HIS 72 -20.563 30.285 57.672 1.00 42.65 C ATOM 152 CB HIS 72 -19.596 30.276 58.811 1.00 42.65 C ATOM 153 NE2 HIS 72 -22.406 30.417 56.378 1.00 42.65 N ATOM 154 CD2 HIS 72 -21.903 30.516 57.663 1.00 42.65 C ATOM 155 CE1 HIS 72 -21.354 30.125 55.633 1.00 42.65 C ATOM 156 C HIS 72 -19.604 32.698 59.156 1.00 42.65 C ATOM 157 O HIS 72 -19.922 33.478 58.260 1.00 42.65 O ATOM 158 N MET 73 -20.008 32.859 60.426 1.00101.53 N ATOM 159 CA MET 73 -20.895 33.922 60.792 1.00101.53 C ATOM 160 CB MET 73 -21.171 33.936 62.304 1.00101.53 C ATOM 161 CG MET 73 -22.199 34.975 62.750 1.00101.53 C ATOM 162 SD MET 73 -22.390 35.069 64.557 1.00101.53 S ATOM 163 CE MET 73 -22.972 33.362 64.760 1.00101.53 C ATOM 164 C MET 73 -20.213 35.205 60.456 1.00101.53 C ATOM 165 O MET 73 -20.816 36.107 59.878 1.00101.53 O ATOM 166 N ARG 74 -18.914 35.299 60.793 1.00 79.52 N ATOM 167 CA ARG 74 -18.167 36.494 60.545 1.00 79.52 C ATOM 168 CB ARG 74 -16.873 36.556 61.377 1.00 79.52 C ATOM 169 CG ARG 74 -16.117 37.884 61.297 1.00 79.52 C ATOM 170 CD ARG 74 -14.896 37.929 62.221 1.00 79.52 C ATOM 171 NE ARG 74 -14.245 39.260 62.068 1.00 79.52 N ATOM 172 CZ ARG 74 -13.320 39.674 62.985 1.00 79.52 C ATOM 173 NH1 ARG 74 -13.023 38.877 64.052 1.00 79.52 N ATOM 174 NH2 ARG 74 -12.696 40.879 62.835 1.00 79.52 N ATOM 175 C ARG 74 -17.785 36.499 59.070 1.00 79.52 C ATOM 176 O ARG 74 -16.605 36.820 58.765 1.00 79.52 O ATOM 177 OXT ARG 74 -18.670 36.185 58.227 1.00 79.52 O