EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:03:37 REMARK 6 MODELLER OBJECTIVE FUNCTION: 99.7807 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 52.174 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1512.91931 REMARK 6 GA341 score: 0.97190 REMARK 6 Normalized DOPE score: 0.41874 REMARK 6 TEMPLATE: 2i13A02 75:A - 97:A MODELS 1: - 23: AT 52.2% ATOM 1 N GLU 79 -26.102 35.498 49.868 1.00 65.13 N ATOM 2 CA GLU 79 -24.637 35.597 49.701 1.00 65.13 C ATOM 3 CB GLU 79 -24.255 36.978 49.140 1.00 65.13 C ATOM 4 CG GLU 79 -24.710 38.153 50.011 1.00 65.13 C ATOM 5 CD GLU 79 -24.055 39.419 49.479 1.00 65.13 C ATOM 6 OE1 GLU 79 -24.583 39.972 48.479 1.00 65.13 O ATOM 7 OE2 GLU 79 -23.028 39.852 50.072 1.00 65.13 O ATOM 8 C GLU 79 -23.945 35.380 51.008 1.00 65.13 C ATOM 9 O GLU 79 -24.135 34.352 51.655 1.00 65.13 O ATOM 10 N LYS 80 -23.107 36.336 51.448 1.00124.01 N ATOM 11 CA LYS 80 -22.433 36.111 52.692 1.00124.01 C ATOM 12 CB LYS 80 -21.225 37.035 52.917 1.00124.01 C ATOM 13 CG LYS 80 -20.079 36.792 51.935 1.00124.01 C ATOM 14 CD LYS 80 -20.339 37.256 50.501 1.00124.01 C ATOM 15 CE LYS 80 -19.601 38.552 50.151 1.00124.01 C ATOM 16 NZ LYS 80 -18.220 38.251 49.715 1.00124.01 N ATOM 17 C LYS 80 -23.406 36.395 53.786 1.00124.01 C ATOM 18 O LYS 80 -23.660 37.550 54.120 1.00124.01 O ATOM 19 N HIS 81 -23.962 35.323 54.376 1.00116.36 N ATOM 20 CA HIS 81 -24.954 35.425 55.402 1.00116.36 C ATOM 21 ND1 HIS 81 -27.944 35.181 56.168 1.00116.36 N ATOM 22 CG HIS 81 -26.938 34.294 56.492 1.00116.36 C ATOM 23 CB HIS 81 -25.690 34.100 55.674 1.00116.36 C ATOM 24 NE2 HIS 81 -28.573 34.171 58.045 1.00116.36 N ATOM 25 CD2 HIS 81 -27.341 33.687 57.642 1.00116.36 C ATOM 26 CE1 HIS 81 -28.895 35.067 57.130 1.00116.36 C ATOM 27 C HIS 81 -24.360 35.938 56.677 1.00116.36 C ATOM 28 O HIS 81 -25.045 36.604 57.452 1.00116.36 O ATOM 29 N TYR 82 -23.069 35.658 56.951 1.00 71.53 N ATOM 30 CA TYR 82 -22.588 36.072 58.238 1.00 71.53 C ATOM 31 CB TYR 82 -21.764 35.003 58.982 1.00 71.53 C ATOM 32 CG TYR 82 -22.743 33.940 59.349 1.00 71.53 C ATOM 33 CD1 TYR 82 -23.588 34.109 60.422 1.00 71.53 C ATOM 34 CD2 TYR 82 -22.828 32.778 58.620 1.00 71.53 C ATOM 35 CE1 TYR 82 -24.502 33.141 60.765 1.00 71.53 C ATOM 36 CE2 TYR 82 -23.740 31.804 58.957 1.00 71.53 C ATOM 37 CZ TYR 82 -24.579 31.982 60.030 1.00 71.53 C ATOM 38 OH TYR 82 -25.512 30.976 60.364 1.00 71.53 O ATOM 39 C TYR 82 -21.776 37.317 58.124 1.00 71.53 C ATOM 40 O TYR 82 -20.797 37.384 57.382 1.00 71.53 O ATOM 41 N THR 83 -22.193 38.347 58.892 1.00110.04 N ATOM 42 CA THR 83 -21.551 39.627 58.892 1.00110.04 C ATOM 43 CB THR 83 -22.514 40.777 58.769 1.00110.04 C ATOM 44 OG1 THR 83 -23.360 40.811 59.908 1.00110.04 O ATOM 45 CG2 THR 83 -23.374 40.612 57.504 1.00110.04 C ATOM 46 C THR 83 -20.892 39.801 60.224 1.00110.04 C ATOM 47 O THR 83 -21.445 39.425 61.258 1.00110.04 O ATOM 48 N CYS 84 -19.662 40.347 60.226 1.00 42.45 N ATOM 49 CA CYS 84 -18.998 40.623 61.467 1.00 42.45 C ATOM 50 CB CYS 84 -17.483 40.829 61.299 1.00 42.45 C ATOM 51 SG CYS 84 -16.650 41.207 62.868 1.00 42.45 S ATOM 52 C CYS 84 -19.586 41.893 62.010 1.00 42.45 C ATOM 53 O CYS 84 -19.657 42.904 61.313 1.00 42.45 O ATOM 54 N LYS 85 -20.014 41.877 63.287 1.00108.67 N ATOM 55 CA LYS 85 -20.640 43.037 63.863 1.00108.67 C ATOM 56 CB LYS 85 -21.160 42.784 65.295 1.00108.67 C ATOM 57 CG LYS 85 -22.180 43.806 65.816 1.00108.67 C ATOM 58 CD LYS 85 -23.580 43.678 65.206 1.00108.67 C ATOM 59 CE LYS 85 -24.608 44.610 65.856 1.00108.67 C ATOM 60 NZ LYS 85 -25.976 44.239 65.425 1.00108.67 N ATOM 61 C LYS 85 -19.640 44.151 63.925 1.00108.67 C ATOM 62 O LYS 85 -19.970 45.308 63.667 1.00108.67 O ATOM 63 N GLN 86 -18.387 43.825 64.304 1.00103.21 N ATOM 64 CA GLN 86 -17.403 44.854 64.486 1.00103.21 C ATOM 65 CB GLN 86 -16.115 44.291 65.119 1.00103.21 C ATOM 66 CG GLN 86 -14.995 45.319 65.306 1.00103.21 C ATOM 67 CD GLN 86 -15.420 46.326 66.359 1.00103.21 C ATOM 68 OE1 GLN 86 -16.582 46.721 66.435 1.00103.21 O ATOM 69 NE2 GLN 86 -14.436 46.753 67.195 1.00103.21 N ATOM 70 C GLN 86 -17.006 45.538 63.206 1.00103.21 C ATOM 71 O GLN 86 -17.210 46.744 63.059 1.00103.21 O ATOM 72 N CYS 87 -16.408 44.784 62.254 1.00 65.79 N ATOM 73 CA CYS 87 -15.914 45.345 61.015 1.00 65.79 C ATOM 74 CB CYS 87 -14.796 44.501 60.375 1.00 65.79 C ATOM 75 SG CYS 87 -15.308 42.810 59.963 1.00 65.79 S ATOM 76 C CYS 87 -16.991 45.576 59.999 1.00 65.79 C ATOM 77 O CYS 87 -16.975 46.575 59.282 1.00 65.79 O ATOM 78 N GLY 88 -17.966 44.651 59.898 1.00 29.54 N ATOM 79 CA GLY 88 -19.012 44.804 58.922 1.00 29.54 C ATOM 80 C GLY 88 -18.717 43.962 57.711 1.00 29.54 C ATOM 81 O GLY 88 -19.493 43.940 56.757 1.00 29.54 O ATOM 82 N LYS 89 -17.581 43.239 57.700 1.00 87.17 N ATOM 83 CA LYS 89 -17.291 42.429 56.552 1.00 87.17 C ATOM 84 CB LYS 89 -15.828 41.966 56.472 1.00 87.17 C ATOM 85 CG LYS 89 -15.426 41.503 55.073 1.00 87.17 C ATOM 86 CD LYS 89 -13.913 41.385 54.892 1.00 87.17 C ATOM 87 CE LYS 89 -13.482 41.265 53.428 1.00 87.17 C ATOM 88 NZ LYS 89 -14.050 40.041 52.823 1.00 87.17 N ATOM 89 C LYS 89 -18.170 41.215 56.602 1.00 87.17 C ATOM 90 O LYS 89 -18.499 40.718 57.678 1.00 87.17 O ATOM 91 N SER 90 -18.583 40.707 55.419 1.00 53.04 N ATOM 92 CA SER 90 -19.475 39.579 55.381 1.00 53.04 C ATOM 93 CB SER 90 -20.712 39.807 54.500 1.00 53.04 C ATOM 94 OG SER 90 -21.484 40.880 55.015 1.00 53.04 O ATOM 95 C SER 90 -18.749 38.399 54.813 1.00 53.04 C ATOM 96 O SER 90 -17.848 38.558 53.990 1.00 53.04 O ATOM 97 N PHE 91 -19.131 37.172 55.241 1.00152.90 N ATOM 98 CA PHE 91 -18.440 35.986 54.808 1.00152.90 C ATOM 99 CB PHE 91 -17.599 35.348 55.926 1.00152.90 C ATOM 100 CG PHE 91 -16.507 36.306 56.270 1.00152.90 C ATOM 101 CD1 PHE 91 -16.692 37.294 57.212 1.00152.90 C ATOM 102 CD2 PHE 91 -15.286 36.220 55.641 1.00152.90 C ATOM 103 CE1 PHE 91 -15.676 38.172 57.516 1.00152.90 C ATOM 104 CE2 PHE 91 -14.265 37.093 55.944 1.00152.90 C ATOM 105 CZ PHE 91 -14.459 38.076 56.884 1.00152.90 C ATOM 106 C PHE 91 -19.419 34.947 54.354 1.00152.90 C ATOM 107 O PHE 91 -20.564 34.866 54.800 1.00152.90 O ATOM 108 N PRO 92 -18.952 34.176 53.409 1.00150.42 N ATOM 109 CA PRO 92 -19.730 33.093 52.882 1.00150.42 C ATOM 110 CD PRO 92 -17.984 34.677 52.446 1.00150.42 C ATOM 111 CB PRO 92 -19.036 32.666 51.586 1.00150.42 C ATOM 112 CG PRO 92 -18.295 33.939 51.133 1.00150.42 C ATOM 113 C PRO 92 -19.897 31.977 53.866 1.00150.42 C ATOM 114 O PRO 92 -20.898 31.268 53.775 1.00150.42 O ATOM 115 N LYS 93 -18.941 31.785 54.802 1.00 64.47 N ATOM 116 CA LYS 93 -19.048 30.663 55.691 1.00 64.47 C ATOM 117 CB LYS 93 -18.022 29.554 55.403 1.00 64.47 C ATOM 118 CG LYS 93 -18.225 28.889 54.036 1.00 64.47 C ATOM 119 CD LYS 93 -17.055 28.018 53.564 1.00 64.47 C ATOM 120 CE LYS 93 -17.215 27.522 52.123 1.00 64.47 C ATOM 121 NZ LYS 93 -18.398 26.640 52.027 1.00 64.47 N ATOM 122 C LYS 93 -18.827 31.112 57.095 1.00 64.47 C ATOM 123 O LYS 93 -18.083 32.055 57.363 1.00 64.47 O ATOM 124 N ILE 94 -19.491 30.404 58.030 1.00118.69 N ATOM 125 CA ILE 94 -19.473 30.689 59.436 1.00118.69 C ATOM 126 CB ILE 94 -20.405 29.804 60.223 1.00118.69 C ATOM 127 CG1 ILE 94 -20.573 30.343 61.651 1.00118.69 C ATOM 128 CG2 ILE 94 -19.899 28.355 60.154 1.00118.69 C ATOM 129 CD1 ILE 94 -21.322 31.673 61.709 1.00118.69 C ATOM 130 C ILE 94 -18.089 30.523 59.988 1.00118.69 C ATOM 131 O ILE 94 -17.640 31.337 60.792 1.00118.69 O ATOM 132 N HIS 95 -17.367 29.466 59.574 1.00 61.94 N ATOM 133 CA HIS 95 -16.069 29.199 60.129 1.00 61.94 C ATOM 134 ND1 HIS 95 -13.867 26.696 61.130 1.00 61.94 N ATOM 135 CG HIS 95 -14.058 27.668 60.172 1.00 61.94 C ATOM 136 CB HIS 95 -15.382 27.957 59.529 1.00 61.94 C ATOM 137 NE2 HIS 95 -11.895 27.670 60.814 1.00 61.94 N ATOM 138 CD2 HIS 95 -12.843 28.254 59.991 1.00 61.94 C ATOM 139 CE1 HIS 95 -12.557 26.740 61.479 1.00 61.94 C ATOM 140 C HIS 95 -15.163 30.354 59.841 1.00 61.94 C ATOM 141 O HIS 95 -14.413 30.792 60.712 1.00 61.94 O ATOM 142 N PHE 96 -15.211 30.883 58.605 1.00 81.90 N ATOM 143 CA PHE 96 -14.343 31.956 58.222 1.00 81.90 C ATOM 144 CB PHE 96 -14.494 32.355 56.746 1.00 81.90 C ATOM 145 CG PHE 96 -13.844 31.286 55.940 1.00 81.90 C ATOM 146 CD1 PHE 96 -14.380 30.020 55.901 1.00 81.90 C ATOM 147 CD2 PHE 96 -12.709 31.555 55.211 1.00 81.90 C ATOM 148 CE1 PHE 96 -13.788 29.032 55.153 1.00 81.90 C ATOM 149 CE2 PHE 96 -12.112 30.571 54.459 1.00 81.90 C ATOM 150 CZ PHE 96 -12.651 29.306 54.429 1.00 81.90 C ATOM 151 C PHE 96 -14.646 33.158 59.056 1.00 81.90 C ATOM 152 O PHE 96 -13.737 33.851 59.506 1.00 81.90 O ATOM 153 N LEU 97 -15.938 33.449 59.288 1.00106.16 N ATOM 154 CA LEU 97 -16.253 34.619 60.048 1.00106.16 C ATOM 155 CB LEU 97 -17.773 34.862 60.135 1.00106.16 C ATOM 156 CG LEU 97 -18.180 36.290 60.562 1.00106.16 C ATOM 157 CD1 LEU 97 -19.702 36.405 60.735 1.00106.16 C ATOM 158 CD2 LEU 97 -17.398 36.796 61.776 1.00106.16 C ATOM 159 C LEU 97 -15.705 34.402 61.427 1.00106.16 C ATOM 160 O LEU 97 -15.119 35.302 62.025 1.00106.16 O ATOM 161 N LYS 98 -15.832 33.168 61.952 1.00 71.98 N ATOM 162 CA LYS 98 -15.413 32.872 63.295 1.00 71.98 C ATOM 163 CB LYS 98 -15.532 31.375 63.640 1.00 71.98 C ATOM 164 CG LYS 98 -16.946 30.791 63.618 1.00 71.98 C ATOM 165 CD LYS 98 -16.961 29.259 63.586 1.00 71.98 C ATOM 166 CE LYS 98 -16.166 28.612 64.727 1.00 71.98 C ATOM 167 NZ LYS 98 -16.135 27.141 64.564 1.00 71.98 N ATOM 168 C LYS 98 -13.960 33.193 63.425 1.00 71.98 C ATOM 169 O LYS 98 -13.546 33.854 64.375 1.00 71.98 O ATOM 170 N ALA 99 -13.137 32.738 62.467 1.00 19.19 N ATOM 171 CA ALA 99 -11.728 32.981 62.553 1.00 19.19 C ATOM 172 CB ALA 99 -10.937 32.345 61.395 1.00 19.19 C ATOM 173 C ALA 99 -11.505 34.456 62.493 1.00 19.19 C ATOM 174 O ALA 99 -10.664 35.001 63.207 1.00 19.19 O ATOM 175 N HIS 100 -12.275 35.144 61.632 1.00 51.21 N ATOM 176 CA HIS 100 -12.081 36.547 61.424 1.00 51.21 C ATOM 177 ND1 HIS 100 -11.987 39.163 59.326 1.00 51.21 N ATOM 178 CG HIS 100 -12.894 38.589 60.187 1.00 51.21 C ATOM 179 CB HIS 100 -13.061 37.118 60.390 1.00 51.21 C ATOM 180 NE2 HIS 100 -13.068 40.833 60.321 1.00 51.21 N ATOM 181 CD2 HIS 100 -13.547 39.622 60.786 1.00 51.21 C ATOM 182 CE1 HIS 100 -12.133 40.508 59.447 1.00 51.21 C ATOM 183 C HIS 100 -12.293 37.293 62.698 1.00 51.21 C ATOM 184 O HIS 100 -11.466 38.122 63.077 1.00 51.21 O ATOM 185 N MET 101 -13.397 37.014 63.413 1.00 70.29 N ATOM 186 CA MET 101 -13.647 37.772 64.601 1.00 70.29 C ATOM 187 CB MET 101 -15.122 38.199 64.735 1.00 70.29 C ATOM 188 CG MET 101 -16.097 37.038 64.934 1.00 70.29 C ATOM 189 SD MET 101 -17.846 37.524 65.046 1.00 70.29 S ATOM 190 CE MET 101 -17.628 38.508 66.555 1.00 70.29 C ATOM 191 C MET 101 -13.266 36.954 65.828 1.00 70.29 C ATOM 192 O MET 101 -13.564 37.429 66.955 1.00 70.29 O ATOM 193 OXT MET 101 -12.677 35.853 65.664 1.00 70.29 O