EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:16:24 REMARK 6 MODELLER OBJECTIVE FUNCTION: 69.8563 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 37.500 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1710.36780 REMARK 6 GA341 score: 0.86640 REMARK 6 Normalized DOPE score: 0.13456 REMARK 6 TEMPLATE: 2i13A02 77:A - 100:A MODELS 1: - 24: AT 37.5% ATOM 1 N CYS 65 2.554 22.353 53.069 1.00 58.03 N ATOM 2 CA CYS 65 2.577 22.176 51.602 1.00 58.03 C ATOM 3 CB CYS 65 1.339 21.379 51.161 1.00 58.03 C ATOM 4 SG CYS 65 1.350 19.684 51.820 1.00 58.03 S ATOM 5 C CYS 65 2.566 23.505 50.925 1.00 58.03 C ATOM 6 O CYS 65 3.596 23.974 50.442 1.00 58.03 O ATOM 7 N PHE 66 1.392 24.159 50.882 1.00 47.32 N ATOM 8 CA PHE 66 1.310 25.427 50.222 1.00 47.32 C ATOM 9 CB PHE 66 0.030 25.588 49.385 1.00 47.32 C ATOM 10 CG PHE 66 0.128 24.568 48.303 1.00 47.32 C ATOM 11 CD1 PHE 66 0.862 24.825 47.169 1.00 47.32 C ATOM 12 CD2 PHE 66 -0.506 23.354 48.428 1.00 47.32 C ATOM 13 CE1 PHE 66 0.960 23.884 46.171 1.00 47.32 C ATOM 14 CE2 PHE 66 -0.414 22.408 47.435 1.00 47.32 C ATOM 15 CZ PHE 66 0.320 22.674 46.304 1.00 47.32 C ATOM 16 C PHE 66 1.331 26.489 51.270 1.00 47.32 C ATOM 17 O PHE 66 0.535 26.466 52.207 1.00 47.32 O ATOM 18 N THR 67 2.257 27.461 51.129 1.00100.88 N ATOM 19 CA THR 67 2.388 28.489 52.115 1.00100.88 C ATOM 20 CB THR 67 3.795 28.661 52.610 1.00100.88 C ATOM 21 OG1 THR 67 4.640 29.093 51.553 1.00100.88 O ATOM 22 CG2 THR 67 4.286 27.313 53.162 1.00100.88 C ATOM 23 C THR 67 1.994 29.787 51.493 1.00100.88 C ATOM 24 O THR 67 2.291 30.052 50.328 1.00100.88 O ATOM 25 N CYS 68 1.273 30.622 52.267 1.00 41.04 N ATOM 26 CA CYS 68 0.885 31.919 51.795 1.00 41.04 C ATOM 27 CB CYS 68 -0.205 32.575 52.662 1.00 41.04 C ATOM 28 SG CYS 68 -0.697 34.220 52.063 1.00 41.04 S ATOM 29 C CYS 68 2.107 32.771 51.866 1.00 41.04 C ATOM 30 O CYS 68 2.787 32.818 52.893 1.00 41.04 O ATOM 31 N THR 69 2.427 33.476 50.769 1.00107.77 N ATOM 32 CA THR 69 3.617 34.269 50.766 1.00107.77 C ATOM 33 CB THR 69 3.879 34.906 49.433 1.00107.77 C ATOM 34 OG1 THR 69 2.821 35.790 49.094 1.00107.77 O ATOM 35 CG2 THR 69 4.012 33.801 48.370 1.00107.77 C ATOM 36 C THR 69 3.502 35.370 51.776 1.00107.77 C ATOM 37 O THR 69 4.424 35.596 52.559 1.00107.77 O ATOM 38 N GLN 70 2.374 36.105 51.773 1.00 67.79 N ATOM 39 CA GLN 70 2.290 37.231 52.658 1.00 67.79 C ATOM 40 CB GLN 70 1.106 38.153 52.327 1.00 67.79 C ATOM 41 CG GLN 70 1.031 39.391 53.224 1.00 67.79 C ATOM 42 CD GLN 70 -0.116 40.253 52.724 1.00 67.79 C ATOM 43 OE1 GLN 70 -0.857 39.854 51.827 1.00 67.79 O ATOM 44 NE2 GLN 70 -0.264 41.473 53.309 1.00 67.79 N ATOM 45 C GLN 70 2.160 36.844 54.105 1.00 67.79 C ATOM 46 O GLN 70 2.929 37.306 54.947 1.00 67.79 O ATOM 47 N CYS 71 1.161 35.992 54.418 1.00 98.79 N ATOM 48 CA CYS 71 0.825 35.596 55.762 1.00 98.79 C ATOM 49 CB CYS 71 -0.540 34.890 55.816 1.00 98.79 C ATOM 50 SG CYS 71 -1.002 34.379 57.495 1.00 98.79 S ATOM 51 C CYS 71 1.826 34.652 56.346 1.00 98.79 C ATOM 52 O CYS 71 2.246 34.809 57.491 1.00 98.79 O ATOM 53 N GLY 72 2.239 33.638 55.564 1.00 23.72 N ATOM 54 CA GLY 72 3.134 32.645 56.077 1.00 23.72 C ATOM 55 C GLY 72 2.322 31.474 56.549 1.00 23.72 C ATOM 56 O GLY 72 2.871 30.471 57.001 1.00 23.72 O ATOM 57 N LYS 73 0.979 31.566 56.459 1.00 75.15 N ATOM 58 CA LYS 73 0.143 30.476 56.883 1.00 75.15 C ATOM 59 CB LYS 73 -1.335 30.866 57.008 1.00 75.15 C ATOM 60 CG LYS 73 -2.209 29.802 57.669 1.00 75.15 C ATOM 61 CD LYS 73 -3.595 30.336 58.027 1.00 75.15 C ATOM 62 CE LYS 73 -3.549 31.563 58.939 1.00 75.15 C ATOM 63 NZ LYS 73 -4.913 32.093 59.161 1.00 75.15 N ATOM 64 C LYS 73 0.238 29.397 55.848 1.00 75.15 C ATOM 65 O LYS 73 0.344 29.675 54.656 1.00 75.15 O ATOM 66 N SER 74 0.202 28.121 56.281 1.00 84.72 N ATOM 67 CA SER 74 0.331 27.064 55.317 1.00 84.72 C ATOM 68 CB SER 74 1.496 26.102 55.607 1.00 84.72 C ATOM 69 OG SER 74 1.304 25.478 56.867 1.00 84.72 O ATOM 70 C SER 74 -0.941 26.279 55.304 1.00 84.72 C ATOM 71 O SER 74 -1.663 26.234 56.298 1.00 84.72 O ATOM 72 N TYR 75 -1.260 25.653 54.151 1.00 64.50 N ATOM 73 CA TYR 75 -2.487 24.919 54.014 1.00 64.50 C ATOM 74 CB TYR 75 -3.501 25.597 53.074 1.00 64.50 C ATOM 75 CG TYR 75 -3.937 26.851 53.746 1.00 64.50 C ATOM 76 CD1 TYR 75 -5.020 26.845 54.594 1.00 64.50 C ATOM 77 CD2 TYR 75 -3.250 28.026 53.540 1.00 64.50 C ATOM 78 CE1 TYR 75 -5.429 27.997 55.222 1.00 64.50 C ATOM 79 CE2 TYR 75 -3.654 29.180 54.166 1.00 64.50 C ATOM 80 CZ TYR 75 -4.742 29.167 55.005 1.00 64.50 C ATOM 81 OH TYR 75 -5.160 30.351 55.649 1.00 64.50 O ATOM 82 C TYR 75 -2.197 23.573 53.434 1.00 64.50 C ATOM 83 O TYR 75 -1.197 23.363 52.747 1.00 64.50 O ATOM 84 N GLY 76 -3.076 22.609 53.756 1.00 25.13 N ATOM 85 CA GLY 76 -2.978 21.267 53.267 1.00 25.13 C ATOM 86 C GLY 76 -3.223 21.246 51.789 1.00 25.13 C ATOM 87 O GLY 76 -2.569 20.502 51.060 1.00 25.13 O ATOM 88 N SER 77 -4.188 22.057 51.304 1.00 74.66 N ATOM 89 CA SER 77 -4.531 21.988 49.912 1.00 74.66 C ATOM 90 CB SER 77 -5.965 21.492 49.666 1.00 74.66 C ATOM 91 OG SER 77 -6.102 20.155 50.117 1.00 74.66 O ATOM 92 C SER 77 -4.425 23.343 49.298 1.00 74.66 C ATOM 93 O SER 77 -4.611 24.365 49.958 1.00 74.66 O ATOM 94 N LYS 78 -4.122 23.367 47.985 1.00100.95 N ATOM 95 CA LYS 78 -3.956 24.602 47.280 1.00100.95 C ATOM 96 CB LYS 78 -3.449 24.475 45.837 1.00100.95 C ATOM 97 CG LYS 78 -3.103 25.853 45.262 1.00100.95 C ATOM 98 CD LYS 78 -2.291 25.817 43.969 1.00100.95 C ATOM 99 CE LYS 78 -0.946 25.108 44.122 1.00100.95 C ATOM 100 NZ LYS 78 -1.138 23.647 43.978 1.00100.95 N ATOM 101 C LYS 78 -5.254 25.341 47.219 1.00100.95 C ATOM 102 O LYS 78 -5.262 26.567 47.269 1.00100.95 O ATOM 103 N GLY 79 -6.390 24.623 47.115 1.00 18.83 N ATOM 104 CA GLY 79 -7.648 25.296 46.955 1.00 18.83 C ATOM 105 C GLY 79 -7.886 26.194 48.128 1.00 18.83 C ATOM 106 O GLY 79 -8.358 27.317 47.965 1.00 18.83 O ATOM 107 N TYR 80 -7.580 25.715 49.346 1.00 89.39 N ATOM 108 CA TYR 80 -7.783 26.536 50.504 1.00 89.39 C ATOM 109 CB TYR 80 -7.454 25.837 51.838 1.00 89.39 C ATOM 110 CG TYR 80 -8.538 24.871 52.168 1.00 89.39 C ATOM 111 CD1 TYR 80 -9.669 25.310 52.820 1.00 89.39 C ATOM 112 CD2 TYR 80 -8.427 23.539 51.844 1.00 89.39 C ATOM 113 CE1 TYR 80 -10.676 24.433 53.139 1.00 89.39 C ATOM 114 CE2 TYR 80 -9.434 22.658 52.162 1.00 89.39 C ATOM 115 CZ TYR 80 -10.559 23.105 52.811 1.00 89.39 C ATOM 116 OH TYR 80 -11.592 22.198 53.137 1.00 89.39 O ATOM 117 C TYR 80 -6.877 27.716 50.414 1.00 89.39 C ATOM 118 O TYR 80 -7.269 28.838 50.727 1.00 89.39 O ATOM 119 N LEU 81 -5.623 27.488 49.990 1.00104.30 N ATOM 120 CA LEU 81 -4.664 28.548 49.943 1.00104.30 C ATOM 121 CB LEU 81 -3.266 28.019 49.557 1.00104.30 C ATOM 122 CG LEU 81 -2.148 29.076 49.469 1.00104.30 C ATOM 123 CD1 LEU 81 -2.284 29.942 48.210 1.00104.30 C ATOM 124 CD2 LEU 81 -2.075 29.914 50.757 1.00104.30 C ATOM 125 C LEU 81 -5.113 29.592 48.961 1.00104.30 C ATOM 126 O LEU 81 -5.037 30.785 49.252 1.00104.30 O ATOM 127 N LYS 82 -5.625 29.188 47.784 1.00109.62 N ATOM 128 CA LYS 82 -5.957 30.184 46.804 1.00109.62 C ATOM 129 CB LYS 82 -6.351 29.635 45.416 1.00109.62 C ATOM 130 CG LYS 82 -7.696 28.918 45.321 1.00109.62 C ATOM 131 CD LYS 82 -8.168 28.789 43.869 1.00109.62 C ATOM 132 CE LYS 82 -9.416 27.929 43.667 1.00109.62 C ATOM 133 NZ LYS 82 -9.026 26.504 43.574 1.00109.62 N ATOM 134 C LYS 82 -7.045 31.074 47.307 1.00109.62 C ATOM 135 O LYS 82 -7.001 32.283 47.089 1.00109.62 O ATOM 136 N ILE 83 -8.051 30.514 48.005 1.00116.79 N ATOM 137 CA ILE 83 -9.113 31.345 48.497 1.00116.79 C ATOM 138 CB ILE 83 -10.249 30.586 49.125 1.00116.79 C ATOM 139 CG1 ILE 83 -11.450 31.523 49.328 1.00116.79 C ATOM 140 CG2 ILE 83 -9.762 29.933 50.426 1.00116.79 C ATOM 141 CD1 ILE 83 -12.074 31.996 48.016 1.00116.79 C ATOM 142 C ILE 83 -8.554 32.293 49.511 1.00116.79 C ATOM 143 O ILE 83 -8.924 33.466 49.553 1.00116.79 O ATOM 144 N HIS 84 -7.627 31.794 50.352 1.00 51.66 N ATOM 145 CA HIS 84 -7.022 32.563 51.399 1.00 51.66 C ATOM 146 ND1 HIS 84 -5.941 32.738 54.533 1.00 51.66 N ATOM 147 CG HIS 84 -5.349 32.480 53.315 1.00 51.66 C ATOM 148 CB HIS 84 -6.007 31.729 52.203 1.00 51.66 C ATOM 149 NE2 HIS 84 -3.906 33.630 54.612 1.00 51.66 N ATOM 150 CD2 HIS 84 -4.108 33.032 53.381 1.00 51.66 C ATOM 151 CE1 HIS 84 -5.035 33.427 55.268 1.00 51.66 C ATOM 152 C HIS 84 -6.300 33.725 50.788 1.00 51.66 C ATOM 153 O HIS 84 -6.343 34.838 51.310 1.00 51.66 O ATOM 154 N MET 85 -5.645 33.493 49.638 1.00108.13 N ATOM 155 CA MET 85 -4.861 34.488 48.963 1.00108.13 C ATOM 156 CB MET 85 -4.224 33.936 47.671 1.00108.13 C ATOM 157 CG MET 85 -3.347 34.933 46.910 1.00108.13 C ATOM 158 SD MET 85 -2.546 34.243 45.430 1.00108.13 S ATOM 159 CE MET 85 -1.645 35.766 45.028 1.00108.13 C ATOM 160 C MET 85 -5.752 35.628 48.576 1.00108.13 C ATOM 161 O MET 85 -5.344 36.789 48.608 1.00108.13 O ATOM 162 N ARG 86 -7.007 35.326 48.208 1.00108.15 N ATOM 163 CA ARG 86 -7.892 36.347 47.727 1.00108.15 C ATOM 164 CB ARG 86 -9.314 35.828 47.458 1.00108.15 C ATOM 165 CG ARG 86 -9.411 34.729 46.402 1.00108.15 C ATOM 166 CD ARG 86 -9.742 35.243 45.000 1.00108.15 C ATOM 167 NE ARG 86 -11.028 35.993 45.083 1.00108.15 N ATOM 168 CZ ARG 86 -11.016 37.334 45.343 1.00108.15 C ATOM 169 NH1 ARG 86 -9.828 37.987 45.496 1.00108.15 N ATOM 170 NH2 ARG 86 -12.191 38.023 45.435 1.00108.15 N ATOM 171 C ARG 86 -8.052 37.416 48.762 1.00108.15 C ATOM 172 O ARG 86 -7.959 38.602 48.448 1.00108.15 O ATOM 173 N ILE 87 -8.270 37.041 50.036 1.00 76.84 N ATOM 174 CA ILE 87 -8.571 38.060 51.001 1.00 76.84 C ATOM 175 CB ILE 87 -8.903 37.526 52.364 1.00 76.84 C ATOM 176 CG1 ILE 87 -9.408 38.661 53.269 1.00 76.84 C ATOM 177 CG2 ILE 87 -7.679 36.780 52.915 1.00 76.84 C ATOM 178 CD1 ILE 87 -10.037 38.159 54.569 1.00 76.84 C ATOM 179 C ILE 87 -7.429 39.016 51.139 1.00 76.84 C ATOM 180 O ILE 87 -7.634 40.228 51.134 1.00 76.84 O ATOM 181 N HIS 88 -6.191 38.508 51.251 1.00 57.51 N ATOM 182 CA HIS 88 -5.095 39.416 51.415 1.00 57.51 C ATOM 183 ND1 HIS 88 -4.455 36.892 53.247 1.00 57.51 N ATOM 184 CG HIS 88 -3.678 37.984 52.934 1.00 57.51 C ATOM 185 CB HIS 88 -3.744 38.707 51.621 1.00 57.51 C ATOM 186 NE2 HIS 88 -3.198 37.309 55.032 1.00 57.51 N ATOM 187 CD2 HIS 88 -2.915 38.225 54.034 1.00 57.51 C ATOM 188 CE1 HIS 88 -4.128 36.529 54.512 1.00 57.51 C ATOM 189 C HIS 88 -5.006 40.275 50.161 1.00 57.51 C ATOM 190 O HIS 88 -5.184 41.518 50.288 1.00 57.51 O ATOM 191 OXT HIS 88 -4.762 39.710 49.065 1.00 57.51 O