EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:01:25 REMARK 6 MODELLER OBJECTIVE FUNCTION: 94.1170 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 52.174 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1597.24768 REMARK 6 GA341 score: 0.99996 REMARK 6 Normalized DOPE score: -0.41665 REMARK 6 TEMPLATE: 2i13A02 75:A - 97:A MODELS 1: - 23: AT 52.2% ATOM 1 N GLU 79 -26.318 34.046 54.261 1.00 71.34 N ATOM 2 CA GLU 79 -25.851 32.644 54.159 1.00 71.34 C ATOM 3 CB GLU 79 -25.497 32.326 52.694 1.00 71.34 C ATOM 4 CG GLU 79 -24.471 33.267 52.062 1.00 71.34 C ATOM 5 CD GLU 79 -24.235 32.794 50.642 1.00 71.34 C ATOM 6 OE1 GLU 79 -25.247 32.480 49.961 1.00 71.34 O ATOM 7 OE2 GLU 79 -23.049 32.742 50.218 1.00 71.34 O ATOM 8 C GLU 79 -24.691 32.370 55.069 1.00 71.34 C ATOM 9 O GLU 79 -24.872 31.913 56.197 1.00 71.34 O ATOM 10 N LYS 80 -23.458 32.622 54.596 1.00 68.94 N ATOM 11 CA LYS 80 -22.313 32.451 55.431 1.00 68.94 C ATOM 12 CB LYS 80 -21.274 31.502 54.819 1.00 68.94 C ATOM 13 CG LYS 80 -21.761 30.059 54.721 1.00 68.94 C ATOM 14 CD LYS 80 -20.842 29.178 53.879 1.00 68.94 C ATOM 15 CE LYS 80 -21.014 27.690 54.180 1.00 68.94 C ATOM 16 NZ LYS 80 -21.641 26.992 53.037 1.00 68.94 N ATOM 17 C LYS 80 -21.683 33.807 55.549 1.00 68.94 C ATOM 18 O LYS 80 -20.987 34.268 54.649 1.00 68.94 O ATOM 19 N PRO 81 -21.933 34.461 56.648 1.00125.08 N ATOM 20 CA PRO 81 -21.405 35.788 56.830 1.00125.08 C ATOM 21 CD PRO 81 -23.215 34.301 57.313 1.00125.08 C ATOM 22 CB PRO 81 -22.290 36.466 57.885 1.00125.08 C ATOM 23 CG PRO 81 -23.175 35.339 58.443 1.00125.08 C ATOM 24 C PRO 81 -19.929 35.917 57.079 1.00125.08 C ATOM 25 O PRO 81 -19.420 37.023 56.910 1.00125.08 O ATOM 26 N PHE 82 -19.200 34.852 57.473 1.00 63.34 N ATOM 27 CA PHE 82 -17.811 35.076 57.795 1.00 63.34 C ATOM 28 CB PHE 82 -17.387 34.339 59.074 1.00 63.34 C ATOM 29 CG PHE 82 -18.314 34.843 60.125 1.00 63.34 C ATOM 30 CD1 PHE 82 -17.994 35.953 60.872 1.00 63.34 C ATOM 31 CD2 PHE 82 -19.516 34.208 60.353 1.00 63.34 C ATOM 32 CE1 PHE 82 -18.858 36.416 61.836 1.00 63.34 C ATOM 33 CE2 PHE 82 -20.382 34.669 61.316 1.00 63.34 C ATOM 34 CZ PHE 82 -20.052 35.775 62.060 1.00 63.34 C ATOM 35 C PHE 82 -16.951 34.589 56.669 1.00 63.34 C ATOM 36 O PHE 82 -17.122 33.472 56.189 1.00 63.34 O ATOM 37 N THR 83 -15.986 35.420 56.218 1.00103.60 N ATOM 38 CA THR 83 -15.161 35.015 55.111 1.00103.60 C ATOM 39 CB THR 83 -15.297 35.891 53.895 1.00103.60 C ATOM 40 OG1 THR 83 -14.496 35.387 52.835 1.00103.60 O ATOM 41 CG2 THR 83 -14.880 37.328 54.247 1.00103.60 C ATOM 42 C THR 83 -13.719 35.024 55.519 1.00103.60 C ATOM 43 O THR 83 -13.270 35.883 56.276 1.00103.60 O ATOM 44 N CYS 84 -12.959 34.021 55.030 1.00 42.21 N ATOM 45 CA CYS 84 -11.552 33.904 55.309 1.00 42.21 C ATOM 46 CB CYS 84 -11.003 32.490 55.036 1.00 42.21 C ATOM 47 SG CYS 84 -9.230 32.296 55.404 1.00 42.21 S ATOM 48 C CYS 84 -10.813 34.850 54.412 1.00 42.21 C ATOM 49 O CYS 84 -11.056 34.916 53.208 1.00 42.21 O ATOM 50 N THR 85 -9.865 35.611 54.985 1.00105.53 N ATOM 51 CA THR 85 -9.121 36.560 54.214 1.00105.53 C ATOM 52 CB THR 85 -8.213 37.412 55.067 1.00105.53 C ATOM 53 OG1 THR 85 -7.636 38.450 54.285 1.00105.53 O ATOM 54 CG2 THR 85 -7.119 36.535 55.701 1.00105.53 C ATOM 55 C THR 85 -8.286 35.842 53.200 1.00105.53 C ATOM 56 O THR 85 -8.177 36.289 52.059 1.00105.53 O ATOM 57 N GLN 86 -7.645 34.726 53.600 1.00 76.18 N ATOM 58 CA GLN 86 -6.733 34.083 52.698 1.00 76.18 C ATOM 59 CB GLN 86 -5.881 33.039 53.434 1.00 76.18 C ATOM 60 CG GLN 86 -4.862 32.343 52.537 1.00 76.18 C ATOM 61 CD GLN 86 -3.790 31.751 53.439 1.00 76.18 C ATOM 62 OE1 GLN 86 -2.842 32.442 53.811 1.00 76.18 O ATOM 63 NE2 GLN 86 -3.933 30.446 53.799 1.00 76.18 N ATOM 64 C GLN 86 -7.394 33.417 51.520 1.00 76.18 C ATOM 65 O GLN 86 -7.120 33.775 50.375 1.00 76.18 O ATOM 66 N CYS 87 -8.267 32.417 51.791 1.00 63.71 N ATOM 67 CA CYS 87 -8.938 31.640 50.778 1.00 63.71 C ATOM 68 CB CYS 87 -9.433 30.278 51.299 1.00 63.71 C ATOM 69 SG CYS 87 -10.612 30.432 52.671 1.00 63.71 S ATOM 70 C CYS 87 -10.107 32.355 50.176 1.00 63.71 C ATOM 71 O CYS 87 -10.333 32.279 48.969 1.00 63.71 O ATOM 72 N GLY 88 -10.893 33.067 51.006 1.00 27.51 N ATOM 73 CA GLY 88 -12.069 33.728 50.510 1.00 27.51 C ATOM 74 C GLY 88 -13.265 32.848 50.741 1.00 27.51 C ATOM 75 O GLY 88 -14.377 33.186 50.335 1.00 27.51 O ATOM 76 N LYS 89 -13.069 31.685 51.394 1.00 48.18 N ATOM 77 CA LYS 89 -14.161 30.792 51.660 1.00 48.18 C ATOM 78 CB LYS 89 -13.701 29.408 52.140 1.00 48.18 C ATOM 79 CG LYS 89 -14.850 28.413 52.266 1.00 48.18 C ATOM 80 CD LYS 89 -14.382 26.970 52.416 1.00 48.18 C ATOM 81 CE LYS 89 -15.550 25.984 52.405 1.00 48.18 C ATOM 82 NZ LYS 89 -15.067 24.593 52.544 1.00 48.18 N ATOM 83 C LYS 89 -15.000 31.401 52.745 1.00 48.18 C ATOM 84 O LYS 89 -14.478 32.079 53.628 1.00 48.18 O ATOM 85 N SER 90 -16.334 31.180 52.704 1.00 52.24 N ATOM 86 CA SER 90 -17.205 31.757 53.698 1.00 52.24 C ATOM 87 CB SER 90 -18.416 32.525 53.132 1.00 52.24 C ATOM 88 OG SER 90 -17.993 33.757 52.570 1.00 52.24 O ATOM 89 C SER 90 -17.745 30.670 54.570 1.00 52.24 C ATOM 90 O SER 90 -17.880 29.523 54.144 1.00 52.24 O ATOM 91 N PHE 91 -18.073 31.019 55.835 1.00 65.15 N ATOM 92 CA PHE 91 -18.510 30.021 56.772 1.00 65.15 C ATOM 93 CB PHE 91 -17.488 29.761 57.891 1.00 65.15 C ATOM 94 CG PHE 91 -16.302 29.172 57.215 1.00 65.15 C ATOM 95 CD1 PHE 91 -16.215 27.813 57.032 1.00 65.15 C ATOM 96 CD2 PHE 91 -15.290 29.975 56.740 1.00 65.15 C ATOM 97 CE1 PHE 91 -15.123 27.263 56.405 1.00 65.15 C ATOM 98 CE2 PHE 91 -14.196 29.428 56.111 1.00 65.15 C ATOM 99 CZ PHE 91 -14.110 28.068 55.941 1.00 65.15 C ATOM 100 C PHE 91 -19.780 30.429 57.442 1.00 65.15 C ATOM 101 O PHE 91 -20.108 31.611 57.553 1.00 65.15 O ATOM 102 N THR 92 -20.538 29.406 57.885 1.00100.18 N ATOM 103 CA THR 92 -21.777 29.563 58.584 1.00100.18 C ATOM 104 CB THR 92 -22.449 28.242 58.847 1.00100.18 C ATOM 105 OG1 THR 92 -21.596 27.391 59.600 1.00100.18 O ATOM 106 CG2 THR 92 -22.799 27.587 57.501 1.00100.18 C ATOM 107 C THR 92 -21.501 30.217 59.904 1.00100.18 C ATOM 108 O THR 92 -22.264 31.081 60.336 1.00100.18 O ATOM 109 N GLN 93 -20.401 29.825 60.586 1.00 57.32 N ATOM 110 CA GLN 93 -20.140 30.404 61.874 1.00 57.32 C ATOM 111 CB GLN 93 -20.533 29.487 63.037 1.00 57.32 C ATOM 112 CG GLN 93 -22.056 29.410 63.167 1.00 57.32 C ATOM 113 CD GLN 93 -22.429 28.359 64.196 1.00 57.32 C ATOM 114 OE1 GLN 93 -21.974 27.220 64.133 1.00 57.32 O ATOM 115 NE2 GLN 93 -23.302 28.743 65.165 1.00 57.32 N ATOM 116 C GLN 93 -18.704 30.801 62.023 1.00 57.32 C ATOM 117 O GLN 93 -17.800 30.275 61.374 1.00 57.32 O ATOM 118 N LEU 94 -18.495 31.768 62.936 1.00126.30 N ATOM 119 CA LEU 94 -17.239 32.394 63.211 1.00126.30 C ATOM 120 CB LEU 94 -17.383 33.523 64.245 1.00126.30 C ATOM 121 CG LEU 94 -16.061 34.241 64.557 1.00126.30 C ATOM 122 CD1 LEU 94 -15.504 34.949 63.310 1.00126.30 C ATOM 123 CD2 LEU 94 -16.216 35.182 65.762 1.00126.30 C ATOM 124 C LEU 94 -16.253 31.399 63.741 1.00126.30 C ATOM 125 O LEU 94 -15.085 31.431 63.364 1.00126.30 O ATOM 126 N PRO 95 -16.647 30.515 64.615 1.00 80.11 N ATOM 127 CA PRO 95 -15.693 29.575 65.131 1.00 80.11 C ATOM 128 CD PRO 95 -17.740 30.732 65.544 1.00 80.11 C ATOM 129 CB PRO 95 -16.351 28.903 66.338 1.00 80.11 C ATOM 130 CG PRO 95 -17.811 29.403 66.312 1.00 80.11 C ATOM 131 C PRO 95 -15.187 28.640 64.082 1.00 80.11 C ATOM 132 O PRO 95 -14.038 28.213 64.195 1.00 80.11 O ATOM 133 N TYR 96 -16.011 28.295 63.070 1.00 95.52 N ATOM 134 CA TYR 96 -15.512 27.413 62.059 1.00 95.52 C ATOM 135 CB TYR 96 -16.520 26.972 60.976 1.00 95.52 C ATOM 136 CG TYR 96 -17.493 25.974 61.511 1.00 95.52 C ATOM 137 CD1 TYR 96 -17.094 24.675 61.725 1.00 95.52 C ATOM 138 CD2 TYR 96 -18.794 26.325 61.797 1.00 95.52 C ATOM 139 CE1 TYR 96 -17.972 23.741 62.216 1.00 95.52 C ATOM 140 CE2 TYR 96 -19.678 25.391 62.289 1.00 95.52 C ATOM 141 CZ TYR 96 -19.267 24.094 62.503 1.00 95.52 C ATOM 142 OH TYR 96 -20.161 23.123 63.008 1.00 95.52 O ATOM 143 C TYR 96 -14.441 28.139 61.323 1.00 95.52 C ATOM 144 O TYR 96 -13.411 27.564 60.978 1.00 95.52 O ATOM 145 N LEU 97 -14.675 29.441 61.056 1.00101.21 N ATOM 146 CA LEU 97 -13.732 30.199 60.291 1.00101.21 C ATOM 147 CB LEU 97 -14.202 31.639 59.994 1.00101.21 C ATOM 148 CG LEU 97 -13.235 32.455 59.103 1.00101.21 C ATOM 149 CD1 LEU 97 -11.965 32.889 59.851 1.00101.21 C ATOM 150 CD2 LEU 97 -12.904 31.695 57.813 1.00101.21 C ATOM 151 C LEU 97 -12.441 30.242 61.044 1.00101.21 C ATOM 152 O LEU 97 -11.371 30.090 60.455 1.00101.21 O ATOM 153 N HIS 98 -12.505 30.433 62.375 1.00 84.87 N ATOM 154 CA HIS 98 -11.294 30.461 63.149 1.00 84.87 C ATOM 155 ND1 HIS 98 -11.583 33.224 65.174 1.00 84.87 N ATOM 156 CG HIS 98 -10.927 32.012 65.143 1.00 84.87 C ATOM 157 CB HIS 98 -11.499 30.709 64.655 1.00 84.87 C ATOM 158 NE2 HIS 98 -9.550 33.576 66.009 1.00 84.87 N ATOM 159 CD2 HIS 98 -9.690 32.245 65.653 1.00 84.87 C ATOM 160 CE1 HIS 98 -10.711 34.122 65.701 1.00 84.87 C ATOM 161 C HIS 98 -10.566 29.161 63.027 1.00 84.87 C ATOM 162 O HIS 98 -9.351 29.142 62.836 1.00 84.87 O ATOM 163 N LYS 99 -11.291 28.035 63.134 1.00103.13 N ATOM 164 CA LYS 99 -10.655 26.753 63.056 1.00103.13 C ATOM 165 CB LYS 99 -11.647 25.591 63.248 1.00103.13 C ATOM 166 CG LYS 99 -11.035 24.228 62.938 1.00103.13 C ATOM 167 CD LYS 99 -9.848 23.887 63.830 1.00103.13 C ATOM 168 CE LYS 99 -9.121 22.625 63.377 1.00103.13 C ATOM 169 NZ LYS 99 -7.900 22.419 64.187 1.00103.13 N ATOM 170 C LYS 99 -10.040 26.623 61.706 1.00103.13 C ATOM 171 O LYS 99 -8.916 26.145 61.561 1.00103.13 O ATOM 172 N HIS 100 -10.770 27.092 60.682 1.00 46.03 N ATOM 173 CA HIS 100 -10.335 26.981 59.326 1.00 46.03 C ATOM 174 ND1 HIS 100 -10.803 26.294 56.174 1.00 46.03 N ATOM 175 CG HIS 100 -10.930 27.455 56.903 1.00 46.03 C ATOM 176 CB HIS 100 -11.369 27.526 58.332 1.00 46.03 C ATOM 177 NE2 HIS 100 -10.258 27.961 54.808 1.00 46.03 N ATOM 178 CD2 HIS 100 -10.594 28.463 56.051 1.00 46.03 C ATOM 179 CE1 HIS 100 -10.399 26.652 54.929 1.00 46.03 C ATOM 180 C HIS 100 -9.058 27.724 59.141 1.00 46.03 C ATOM 181 O HIS 100 -8.152 27.207 58.492 1.00 46.03 O ATOM 182 N MET 101 -8.937 28.945 59.697 1.00 44.79 N ATOM 183 CA MET 101 -7.708 29.666 59.528 1.00 44.79 C ATOM 184 CB MET 101 -7.625 30.977 60.316 1.00 44.79 C ATOM 185 CG MET 101 -8.508 32.093 59.775 1.00 44.79 C ATOM 186 SD MET 101 -8.313 33.657 60.677 1.00 44.79 S ATOM 187 CE MET 101 -9.291 34.613 59.484 1.00 44.79 C ATOM 188 C MET 101 -6.556 28.805 60.030 1.00 44.79 C ATOM 189 O MET 101 -5.567 28.645 59.269 1.00 44.79 O ATOM 190 OXT MET 101 -6.649 28.296 61.179 1.00 44.79 O