EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:13:58 REMARK 6 MODELLER OBJECTIVE FUNCTION: 121.2904 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 42.308 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1757.08984 REMARK 6 GA341 score: 0.88992 REMARK 6 Normalized DOPE score: 0.42849 REMARK 6 TEMPLATE: 2i13A02 78:A - 103:A MODELS 1: - 26: AT 42.3% ATOM 1 N PHE 65 -11.224 36.429 50.591 1.00 47.17 N ATOM 2 CA PHE 65 -11.591 35.194 51.325 1.00 47.17 C ATOM 3 CB PHE 65 -10.398 34.221 51.371 1.00 47.17 C ATOM 4 CG PHE 65 -10.175 33.777 49.964 1.00 47.17 C ATOM 5 CD1 PHE 65 -10.845 32.685 49.457 1.00 47.17 C ATOM 6 CD2 PHE 65 -9.303 34.459 49.145 1.00 47.17 C ATOM 7 CE1 PHE 65 -10.645 32.279 48.159 1.00 47.17 C ATOM 8 CE2 PHE 65 -9.099 34.059 47.844 1.00 47.17 C ATOM 9 CZ PHE 65 -9.770 32.966 47.351 1.00 47.17 C ATOM 10 C PHE 65 -12.034 35.525 52.710 1.00 47.17 C ATOM 11 O PHE 65 -11.342 36.232 53.441 1.00 47.17 O ATOM 12 N LYS 66 -13.223 35.019 53.096 1.00141.98 N ATOM 13 CA LYS 66 -13.789 35.335 54.377 1.00141.98 C ATOM 14 CB LYS 66 -15.301 35.624 54.323 1.00141.98 C ATOM 15 CG LYS 66 -15.727 36.837 53.495 1.00141.98 C ATOM 16 CD LYS 66 -15.242 38.170 54.066 1.00141.98 C ATOM 17 CE LYS 66 -15.810 39.399 53.344 1.00141.98 C ATOM 18 NZ LYS 66 -17.113 39.779 53.942 1.00141.98 N ATOM 19 C LYS 66 -13.681 34.128 55.252 1.00141.98 C ATOM 20 O LYS 66 -13.892 33.005 54.799 1.00141.98 O ATOM 21 N CYS 67 -13.338 34.334 56.542 1.00 46.94 N ATOM 22 CA CYS 67 -13.290 33.225 57.451 1.00 46.94 C ATOM 23 CB CYS 67 -12.312 33.409 58.624 1.00 46.94 C ATOM 24 SG CYS 67 -12.304 31.973 59.738 1.00 46.94 S ATOM 25 C CYS 67 -14.664 33.054 58.022 1.00 46.94 C ATOM 26 O CYS 67 -15.360 34.023 58.315 1.00 46.94 O ATOM 27 N THR 68 -15.095 31.793 58.188 1.00112.05 N ATOM 28 CA THR 68 -16.421 31.516 58.651 1.00112.05 C ATOM 29 CB THR 68 -16.713 30.047 58.697 1.00112.05 C ATOM 30 OG1 THR 68 -15.838 29.407 59.615 1.00112.05 O ATOM 31 CG2 THR 68 -16.531 29.454 57.291 1.00112.05 C ATOM 32 C THR 68 -16.629 32.024 60.042 1.00112.05 C ATOM 33 O THR 68 -17.614 32.712 60.306 1.00112.05 O ATOM 34 N HIS 69 -15.720 31.694 60.982 1.00 73.26 N ATOM 35 CA HIS 69 -16.019 32.051 62.340 1.00 73.26 C ATOM 36 ND1 HIS 69 -15.236 32.578 65.641 1.00 73.26 N ATOM 37 CG HIS 69 -15.646 31.591 64.772 1.00 73.26 C ATOM 38 CB HIS 69 -15.103 31.394 63.386 1.00 73.26 C ATOM 39 NE2 HIS 69 -16.827 31.431 66.690 1.00 73.26 N ATOM 40 CD2 HIS 69 -16.619 30.901 65.430 1.00 73.26 C ATOM 41 CE1 HIS 69 -15.974 32.435 66.772 1.00 73.26 C ATOM 42 C HIS 69 -15.981 33.531 62.583 1.00 73.26 C ATOM 43 O HIS 69 -16.963 34.113 63.039 1.00 73.26 O ATOM 44 N CYS 70 -14.826 34.163 62.295 1.00 65.93 N ATOM 45 CA CYS 70 -14.570 35.560 62.539 1.00 65.93 C ATOM 46 CB CYS 70 -13.067 35.891 62.510 1.00 65.93 C ATOM 47 SG CYS 70 -12.296 35.441 60.930 1.00 65.93 S ATOM 48 C CYS 70 -15.265 36.464 61.565 1.00 65.93 C ATOM 49 O CYS 70 -15.711 37.549 61.936 1.00 65.93 O ATOM 50 N ARG 71 -15.397 36.020 60.300 1.00120.63 N ATOM 51 CA ARG 71 -15.909 36.835 59.234 1.00120.63 C ATOM 52 CB ARG 71 -17.160 37.651 59.609 1.00120.63 C ATOM 53 CG ARG 71 -18.409 36.812 59.880 1.00120.63 C ATOM 54 CD ARG 71 -19.671 37.662 60.034 1.00120.63 C ATOM 55 NE ARG 71 -20.079 38.099 58.669 1.00120.63 N ATOM 56 CZ ARG 71 -21.356 38.524 58.437 1.00120.63 C ATOM 57 NH1 ARG 71 -22.244 38.614 59.471 1.00120.63 N ATOM 58 NH2 ARG 71 -21.751 38.842 57.170 1.00120.63 N ATOM 59 C ARG 71 -14.852 37.825 58.836 1.00120.63 C ATOM 60 O ARG 71 -15.145 38.811 58.164 1.00120.63 O ATOM 61 N ARG 72 -13.579 37.573 59.209 1.00133.17 N ATOM 62 CA ARG 72 -12.529 38.479 58.833 1.00133.17 C ATOM 63 CB ARG 72 -11.269 38.370 59.711 1.00133.17 C ATOM 64 CG ARG 72 -10.438 39.654 59.694 1.00133.17 C ATOM 65 CD ARG 72 -9.153 39.591 60.518 1.00133.17 C ATOM 66 NE ARG 72 -8.023 39.616 59.550 1.00133.17 N ATOM 67 CZ ARG 72 -7.591 40.816 59.061 1.00133.17 C ATOM 68 NH1 ARG 72 -8.198 41.973 59.458 1.00133.17 N ATOM 69 NH2 ARG 72 -6.566 40.859 58.163 1.00133.17 N ATOM 70 C ARG 72 -12.143 38.169 57.415 1.00133.17 C ATOM 71 O ARG 72 -12.212 37.017 56.984 1.00133.17 O ATOM 72 N SER 73 -11.711 39.197 56.653 1.00 53.07 N ATOM 73 CA SER 73 -11.382 39.009 55.264 1.00 53.07 C ATOM 74 CB SER 73 -11.922 40.123 54.352 1.00 53.07 C ATOM 75 OG SER 73 -13.338 40.167 54.420 1.00 53.07 O ATOM 76 C SER 73 -9.896 39.055 55.105 1.00 53.07 C ATOM 77 O SER 73 -9.197 39.720 55.868 1.00 53.07 O ATOM 78 N PHE 74 -9.374 38.330 54.092 1.00147.08 N ATOM 79 CA PHE 74 -7.957 38.318 53.858 1.00147.08 C ATOM 80 CB PHE 74 -7.275 37.001 54.280 1.00147.08 C ATOM 81 CG PHE 74 -7.257 36.957 55.771 1.00147.08 C ATOM 82 CD1 PHE 74 -8.342 36.483 56.472 1.00147.08 C ATOM 83 CD2 PHE 74 -6.159 37.408 56.469 1.00147.08 C ATOM 84 CE1 PHE 74 -8.325 36.448 57.846 1.00147.08 C ATOM 85 CE2 PHE 74 -6.136 37.375 57.844 1.00147.08 C ATOM 86 CZ PHE 74 -7.223 36.893 58.535 1.00147.08 C ATOM 87 C PHE 74 -7.699 38.510 52.396 1.00147.08 C ATOM 88 O PHE 74 -8.529 38.183 51.550 1.00147.08 O ATOM 89 N GLY 75 -6.530 39.101 52.076 1.00 26.12 N ATOM 90 CA GLY 75 -6.119 39.326 50.721 1.00 26.12 C ATOM 91 C GLY 75 -5.830 38.017 50.048 1.00 26.12 C ATOM 92 O GLY 75 -6.146 37.843 48.871 1.00 26.12 O ATOM 93 N LYS 76 -5.206 37.066 50.776 1.00 90.85 N ATOM 94 CA LYS 76 -4.781 35.837 50.157 1.00 90.85 C ATOM 95 CB LYS 76 -3.291 35.540 50.400 1.00 90.85 C ATOM 96 CG LYS 76 -2.328 36.660 49.992 1.00 90.85 C ATOM 97 CD LYS 76 -2.298 36.988 48.498 1.00 90.85 C ATOM 98 CE LYS 76 -1.262 38.061 48.154 1.00 90.85 C ATOM 99 NZ LYS 76 -1.259 38.333 46.700 1.00 90.85 N ATOM 100 C LYS 76 -5.519 34.684 50.773 1.00 90.85 C ATOM 101 O LYS 76 -5.768 34.663 51.977 1.00 90.85 O ATOM 102 N LYS 77 -5.892 33.683 49.945 1.00108.99 N ATOM 103 CA LYS 77 -6.592 32.538 50.453 1.00108.99 C ATOM 104 CB LYS 77 -7.237 31.642 49.374 1.00108.99 C ATOM 105 CG LYS 77 -6.285 30.897 48.441 1.00108.99 C ATOM 106 CD LYS 77 -6.995 29.811 47.628 1.00108.99 C ATOM 107 CE LYS 77 -8.123 30.353 46.747 1.00108.99 C ATOM 108 NZ LYS 77 -8.835 29.238 46.083 1.00108.99 N ATOM 109 C LYS 77 -5.679 31.723 51.320 1.00108.99 C ATOM 110 O LYS 77 -6.103 31.171 52.335 1.00108.99 O ATOM 111 N GLY 78 -4.388 31.633 50.952 1.00 15.44 N ATOM 112 CA GLY 78 -3.470 30.839 51.717 1.00 15.44 C ATOM 113 C GLY 78 -3.377 31.402 53.100 1.00 15.44 C ATOM 114 O GLY 78 -3.325 30.661 54.081 1.00 15.44 O ATOM 115 N TYR 79 -3.340 32.743 53.209 1.00 56.09 N ATOM 116 CA TYR 79 -3.225 33.386 54.486 1.00 56.09 C ATOM 117 CB TYR 79 -2.938 34.898 54.399 1.00 56.09 C ATOM 118 CG TYR 79 -1.488 35.010 54.045 1.00 56.09 C ATOM 119 CD1 TYR 79 -1.043 34.918 52.745 1.00 56.09 C ATOM 120 CD2 TYR 79 -0.560 35.198 55.045 1.00 56.09 C ATOM 121 CE1 TYR 79 0.301 35.015 52.453 1.00 56.09 C ATOM 122 CE2 TYR 79 0.782 35.295 54.761 1.00 56.09 C ATOM 123 CZ TYR 79 1.215 35.204 53.463 1.00 56.09 C ATOM 124 OH TYR 79 2.593 35.304 53.173 1.00 56.09 O ATOM 125 C TYR 79 -4.444 33.126 55.310 1.00 56.09 C ATOM 126 O TYR 79 -4.348 32.952 56.524 1.00 56.09 O ATOM 127 N LEU 80 -5.634 33.107 54.689 1.00 70.17 N ATOM 128 CA LEU 80 -6.802 32.854 55.476 1.00 70.17 C ATOM 129 CB LEU 80 -8.122 32.986 54.708 1.00 70.17 C ATOM 130 CG LEU 80 -9.323 32.703 55.627 1.00 70.17 C ATOM 131 CD1 LEU 80 -9.311 33.649 56.836 1.00 70.17 C ATOM 132 CD2 LEU 80 -10.648 32.772 54.864 1.00 70.17 C ATOM 133 C LEU 80 -6.708 31.457 56.021 1.00 70.17 C ATOM 134 O LEU 80 -7.148 31.186 57.137 1.00 70.17 O ATOM 135 N LYS 81 -6.125 30.528 55.242 1.00 71.90 N ATOM 136 CA LYS 81 -6.027 29.150 55.647 1.00 71.90 C ATOM 137 CB LYS 81 -5.300 28.310 54.584 1.00 71.90 C ATOM 138 CG LYS 81 -5.400 26.797 54.774 1.00 71.90 C ATOM 139 CD LYS 81 -4.954 26.018 53.533 1.00 71.90 C ATOM 140 CE LYS 81 -5.133 24.502 53.643 1.00 71.90 C ATOM 141 NZ LYS 81 -4.669 23.855 52.396 1.00 71.90 N ATOM 142 C LYS 81 -5.246 29.078 56.927 1.00 71.90 C ATOM 143 O LYS 81 -5.602 28.342 57.846 1.00 71.90 O ATOM 144 N ILE 82 -4.154 29.856 57.016 1.00 32.89 N ATOM 145 CA ILE 82 -3.323 29.898 58.184 1.00 32.89 C ATOM 146 CB ILE 82 -2.149 30.809 57.997 1.00 32.89 C ATOM 147 CG1 ILE 82 -1.274 30.325 56.829 1.00 32.89 C ATOM 148 CG2 ILE 82 -1.402 30.904 59.336 1.00 32.89 C ATOM 149 CD1 ILE 82 -0.261 31.363 56.347 1.00 32.89 C ATOM 150 C ILE 82 -4.145 30.447 59.308 1.00 32.89 C ATOM 151 O ILE 82 -4.060 29.978 60.441 1.00 32.89 O ATOM 152 N HIS 83 -4.970 31.467 59.008 1.00 71.83 N ATOM 153 CA HIS 83 -5.806 32.138 59.965 1.00 71.83 C ATOM 154 ND1 HIS 83 -7.246 34.737 61.268 1.00 71.83 N ATOM 155 CG HIS 83 -7.600 33.889 60.243 1.00 71.83 C ATOM 156 CB HIS 83 -6.631 33.250 59.303 1.00 71.83 C ATOM 157 NE2 HIS 83 -9.461 34.549 61.331 1.00 71.83 N ATOM 158 CD2 HIS 83 -8.956 33.784 60.297 1.00 71.83 C ATOM 159 CE1 HIS 83 -8.397 35.101 61.887 1.00 71.83 C ATOM 160 C HIS 83 -6.777 31.169 60.566 1.00 71.83 C ATOM 161 O HIS 83 -7.045 31.214 61.767 1.00 71.83 O ATOM 162 N MET 84 -7.312 30.254 59.740 1.00 69.46 N ATOM 163 CA MET 84 -8.288 29.295 60.173 1.00 69.46 C ATOM 164 CB MET 84 -8.696 28.312 59.063 1.00 69.46 C ATOM 165 CG MET 84 -9.428 28.950 57.882 1.00 69.46 C ATOM 166 SD MET 84 -9.914 27.760 56.597 1.00 69.46 S ATOM 167 CE MET 84 -10.699 29.010 55.539 1.00 69.46 C ATOM 168 C MET 84 -7.671 28.462 61.251 1.00 69.46 C ATOM 169 O MET 84 -8.342 28.056 62.199 1.00 69.46 O ATOM 170 N MET 85 -6.359 28.197 61.136 1.00 61.94 N ATOM 171 CA MET 85 -5.686 27.347 62.074 1.00 61.94 C ATOM 172 CB MET 85 -4.179 27.216 61.802 1.00 61.94 C ATOM 173 CG MET 85 -3.840 26.481 60.504 1.00 61.94 C ATOM 174 SD MET 85 -2.059 26.338 60.162 1.00 61.94 S ATOM 175 CE MET 85 -2.266 25.388 58.629 1.00 61.94 C ATOM 176 C MET 85 -5.813 27.944 63.436 1.00 61.94 C ATOM 177 O MET 85 -5.963 27.220 64.418 1.00 61.94 O ATOM 178 N ILE 86 -5.766 29.283 63.538 1.00 43.73 N ATOM 179 CA ILE 86 -5.808 29.876 64.841 1.00 43.73 C ATOM 180 CB ILE 86 -5.815 31.379 64.816 1.00 43.73 C ATOM 181 CG1 ILE 86 -4.489 31.942 64.276 1.00 43.73 C ATOM 182 CG2 ILE 86 -6.169 31.868 66.229 1.00 43.73 C ATOM 183 CD1 ILE 86 -4.543 33.445 63.996 1.00 43.73 C ATOM 184 C ILE 86 -7.070 29.471 65.530 1.00 43.73 C ATOM 185 O ILE 86 -7.034 29.070 66.691 1.00 43.73 O ATOM 186 N HIS 87 -8.226 29.557 64.846 1.00 98.23 N ATOM 187 CA HIS 87 -9.420 29.235 65.565 1.00 98.23 C ATOM 188 ND1 HIS 87 -10.436 31.129 62.900 1.00 98.23 N ATOM 189 CG HIS 87 -10.934 30.728 64.120 1.00 98.23 C ATOM 190 CB HIS 87 -10.694 29.368 64.710 1.00 98.23 C ATOM 191 NE2 HIS 87 -11.628 32.832 63.688 1.00 98.23 N ATOM 192 CD2 HIS 87 -11.659 31.781 64.587 1.00 98.23 C ATOM 193 CE1 HIS 87 -10.882 32.394 62.692 1.00 98.23 C ATOM 194 C HIS 87 -9.372 27.802 66.006 1.00 98.23 C ATOM 195 O HIS 87 -9.369 27.507 67.201 1.00 98.23 O ATOM 196 N THR 88 -9.319 26.867 65.035 1.00134.08 N ATOM 197 CA THR 88 -9.390 25.474 65.372 1.00134.08 C ATOM 198 CB THR 88 -9.657 24.620 64.168 1.00134.08 C ATOM 199 OG1 THR 88 -9.715 23.257 64.556 1.00134.08 O ATOM 200 CG2 THR 88 -8.572 24.851 63.101 1.00134.08 C ATOM 201 C THR 88 -8.172 24.946 66.076 1.00134.08 C ATOM 202 O THR 88 -8.257 24.483 67.212 1.00134.08 O ATOM 203 N GLY 89 -6.993 25.019 65.430 1.00 99.12 N ATOM 204 CA GLY 89 -5.791 24.471 65.993 1.00 99.12 C ATOM 205 C GLY 89 -5.386 25.288 67.164 1.00 99.12 C ATOM 206 O GLY 89 -4.923 24.774 68.182 1.00 99.12 O ATOM 207 N GLU 90 -5.552 26.611 67.023 1.00 73.04 N ATOM 208 CA GLU 90 -5.131 27.504 68.048 1.00 73.04 C ATOM 209 CB GLU 90 -5.641 27.104 69.442 1.00 73.04 C ATOM 210 CG GLU 90 -7.162 27.183 69.571 1.00 73.04 C ATOM 211 CD GLU 90 -7.553 26.674 70.946 1.00 73.04 C ATOM 212 OE1 GLU 90 -6.846 27.003 71.931 1.00 73.04 O ATOM 213 OE2 GLU 90 -8.577 25.935 71.021 1.00 73.04 O ATOM 214 C GLU 90 -3.612 27.431 68.055 1.00 73.04 C ATOM 215 O GLU 90 -3.017 27.627 66.961 1.00 73.04 O ATOM 216 OXT GLU 90 -3.026 27.175 69.140 1.00 73.04 O