EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:00:30 REMARK 6 MODELLER OBJECTIVE FUNCTION: 73.8826 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 50.000 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1697.95764 REMARK 6 GA341 score: 0.99324 REMARK 6 Normalized DOPE score: -0.76984 REMARK 6 TEMPLATE: 2i13A02 78:A - 103:A MODELS 1: - 26: AT 50.0% ATOM 1 N PHE 56 -20.180 33.828 56.606 1.00 37.40 N ATOM 2 CA PHE 56 -20.460 34.959 57.521 1.00 37.40 C ATOM 3 CB PHE 56 -19.256 35.215 58.443 1.00 37.40 C ATOM 4 CG PHE 56 -19.076 33.998 59.283 1.00 37.40 C ATOM 5 CD1 PHE 56 -19.778 33.847 60.458 1.00 37.40 C ATOM 6 CD2 PHE 56 -18.208 33.005 58.890 1.00 37.40 C ATOM 7 CE1 PHE 56 -19.612 32.723 61.233 1.00 37.40 C ATOM 8 CE2 PHE 56 -18.039 31.879 59.661 1.00 37.40 C ATOM 9 CZ PHE 56 -18.740 31.738 60.836 1.00 37.40 C ATOM 10 C PHE 56 -20.691 36.189 56.713 1.00 37.40 C ATOM 11 O PHE 56 -19.795 36.648 56.005 1.00 37.40 O ATOM 12 N ILE 57 -21.905 36.765 56.811 1.00 87.38 N ATOM 13 CA ILE 57 -22.223 37.905 56.006 1.00 87.38 C ATOM 14 CB ILE 57 -23.474 37.709 55.198 1.00 87.38 C ATOM 15 CG1 ILE 57 -24.700 37.555 56.113 1.00 87.38 C ATOM 16 CG2 ILE 57 -23.254 36.489 54.287 1.00 87.38 C ATOM 17 CD1 ILE 57 -26.027 37.606 55.359 1.00 87.38 C ATOM 18 C ILE 57 -22.429 39.075 56.914 1.00 87.38 C ATOM 19 O ILE 57 -23.059 38.961 57.964 1.00 87.38 O ATOM 20 N CYS 58 -21.854 40.234 56.534 1.00 37.52 N ATOM 21 CA CYS 58 -21.955 41.428 57.321 1.00 37.52 C ATOM 22 CB CYS 58 -20.897 42.483 56.950 1.00 37.52 C ATOM 23 SG CYS 58 -21.014 44.003 57.939 1.00 37.52 S ATOM 24 C CYS 58 -23.306 42.023 57.100 1.00 37.52 C ATOM 25 O CYS 58 -23.800 42.084 55.977 1.00 37.52 O ATOM 26 N THR 59 -23.943 42.483 58.190 1.00108.42 N ATOM 27 CA THR 59 -25.257 43.039 58.089 1.00108.42 C ATOM 28 CB THR 59 -25.866 43.327 59.436 1.00108.42 C ATOM 29 OG1 THR 59 -27.214 43.746 59.283 1.00108.42 O ATOM 30 CG2 THR 59 -25.050 44.415 60.156 1.00108.42 C ATOM 31 C THR 59 -25.241 44.314 57.298 1.00108.42 C ATOM 32 O THR 59 -26.106 44.521 56.448 1.00108.42 O ATOM 33 N GLN 60 -24.279 45.221 57.569 1.00117.83 N ATOM 34 CA GLN 60 -24.351 46.489 56.901 1.00117.83 C ATOM 35 CB GLN 60 -23.432 47.555 57.520 1.00117.83 C ATOM 36 CG GLN 60 -23.870 47.970 58.925 1.00117.83 C ATOM 37 CD GLN 60 -23.093 49.216 59.316 1.00117.83 C ATOM 38 OE1 GLN 60 -21.919 49.361 58.980 1.00117.83 O ATOM 39 NE2 GLN 60 -23.768 50.149 60.040 1.00117.83 N ATOM 40 C GLN 60 -24.039 46.422 55.434 1.00117.83 C ATOM 41 O GLN 60 -24.854 46.833 54.610 1.00117.83 O ATOM 42 N CYS 61 -22.837 45.929 55.072 1.00 65.46 N ATOM 43 CA CYS 61 -22.395 45.876 53.701 1.00 65.46 C ATOM 44 CB CYS 61 -20.865 45.777 53.584 1.00 65.46 C ATOM 45 SG CYS 61 -20.200 44.357 54.498 1.00 65.46 S ATOM 46 C CYS 61 -23.002 44.747 52.925 1.00 65.46 C ATOM 47 O CYS 61 -23.373 44.915 51.764 1.00 65.46 O ATOM 48 N GLY 62 -23.124 43.558 53.548 1.00 26.50 N ATOM 49 CA GLY 62 -23.606 42.410 52.836 1.00 26.50 C ATOM 50 C GLY 62 -22.422 41.611 52.372 1.00 26.50 C ATOM 51 O GLY 62 -22.578 40.602 51.686 1.00 26.50 O ATOM 52 N LYS 63 -21.197 42.045 52.732 1.00 98.34 N ATOM 53 CA LYS 63 -20.018 41.328 52.330 1.00 98.34 C ATOM 54 CB LYS 63 -18.703 42.076 52.587 1.00 98.34 C ATOM 55 CG LYS 63 -18.422 43.214 51.611 1.00 98.34 C ATOM 56 CD LYS 63 -17.280 44.119 52.076 1.00 98.34 C ATOM 57 CE LYS 63 -16.934 45.240 51.098 1.00 98.34 C ATOM 58 NZ LYS 63 -16.256 44.679 49.909 1.00 98.34 N ATOM 59 C LYS 63 -19.934 40.058 53.112 1.00 98.34 C ATOM 60 O LYS 63 -20.313 39.999 54.281 1.00 98.34 O ATOM 61 N SER 64 -19.410 38.996 52.470 1.00 84.02 N ATOM 62 CA SER 64 -19.315 37.726 53.128 1.00 84.02 C ATOM 63 CB SER 64 -19.975 36.590 52.330 1.00 84.02 C ATOM 64 OG SER 64 -19.395 36.505 51.037 1.00 84.02 O ATOM 65 C SER 64 -17.867 37.397 53.324 1.00 84.02 C ATOM 66 O SER 64 -17.006 37.859 52.576 1.00 84.02 O ATOM 67 N LEU 65 -17.565 36.607 54.380 1.00 85.59 N ATOM 68 CA LEU 65 -16.206 36.250 54.684 1.00 85.59 C ATOM 69 CB LEU 65 -15.635 36.981 55.911 1.00 85.59 C ATOM 70 CG LEU 65 -15.479 38.498 55.700 1.00 85.59 C ATOM 71 CD1 LEU 65 -16.840 39.177 55.485 1.00 85.59 C ATOM 72 CD2 LEU 65 -14.668 39.141 56.837 1.00 85.59 C ATOM 73 C LEU 65 -16.117 34.782 54.964 1.00 85.59 C ATOM 74 O LEU 65 -17.093 34.135 55.339 1.00 85.59 O ATOM 75 N GLY 66 -14.909 34.224 54.750 1.00 22.67 N ATOM 76 CA GLY 66 -14.634 32.836 54.975 1.00 22.67 C ATOM 77 C GLY 66 -14.733 32.527 56.436 1.00 22.67 C ATOM 78 O GLY 66 -15.227 31.464 56.811 1.00 22.67 O ATOM 79 N ARG 67 -14.250 33.437 57.310 1.00141.52 N ATOM 80 CA ARG 67 -14.266 33.089 58.702 1.00141.52 C ATOM 81 CB ARG 67 -12.882 32.733 59.276 1.00141.52 C ATOM 82 CG ARG 67 -11.806 33.806 59.103 1.00141.52 C ATOM 83 CD ARG 67 -10.944 33.578 57.859 1.00141.52 C ATOM 84 NE ARG 67 -10.406 32.189 57.940 1.00141.52 N ATOM 85 CZ ARG 67 -9.225 31.933 58.576 1.00141.52 C ATOM 86 NH1 ARG 67 -8.511 32.954 59.133 1.00141.52 N ATOM 87 NH2 ARG 67 -8.763 30.651 58.662 1.00141.52 N ATOM 88 C ARG 67 -14.881 34.163 59.542 1.00141.52 C ATOM 89 O ARG 67 -14.912 35.340 59.185 1.00141.52 O ATOM 90 N ASN 68 -15.391 33.728 60.712 1.00 75.25 N ATOM 91 CA ASN 68 -16.097 34.539 61.661 1.00 75.25 C ATOM 92 CB ASN 68 -16.603 33.720 62.862 1.00 75.25 C ATOM 93 CG ASN 68 -17.401 34.639 63.774 1.00 75.25 C ATOM 94 OD1 ASN 68 -17.213 34.641 64.990 1.00 75.25 O ATOM 95 ND2 ASN 68 -18.319 35.443 63.173 1.00 75.25 N ATOM 96 C ASN 68 -15.210 35.616 62.199 1.00 75.25 C ATOM 97 O ASN 68 -15.639 36.761 62.330 1.00 75.25 O ATOM 98 N LYS 69 -13.946 35.292 62.525 1.00 91.68 N ATOM 99 CA LYS 69 -13.103 36.292 63.115 1.00 91.68 C ATOM 100 CB LYS 69 -11.698 35.806 63.505 1.00 91.68 C ATOM 101 CG LYS 69 -10.869 36.936 64.126 1.00 91.68 C ATOM 102 CD LYS 69 -9.596 36.486 64.843 1.00 91.68 C ATOM 103 CE LYS 69 -8.697 37.656 65.250 1.00 91.68 C ATOM 104 NZ LYS 69 -9.432 38.569 66.153 1.00 91.68 N ATOM 105 C LYS 69 -12.909 37.408 62.149 1.00 91.68 C ATOM 106 O LYS 69 -12.884 38.572 62.543 1.00 91.68 O ATOM 107 N SER 70 -12.757 37.075 60.856 1.00 23.49 N ATOM 108 CA SER 70 -12.516 38.080 59.865 1.00 23.49 C ATOM 109 CB SER 70 -12.300 37.489 58.461 1.00 23.49 C ATOM 110 OG SER 70 -11.138 36.673 58.452 1.00 23.49 O ATOM 111 C SER 70 -13.702 38.988 59.794 1.00 23.49 C ATOM 112 O SER 70 -13.554 40.200 59.650 1.00 23.49 O ATOM 113 N LEU 71 -14.919 38.426 59.898 1.00 96.91 N ATOM 114 CA LEU 71 -16.101 39.231 59.793 1.00 96.91 C ATOM 115 CB LEU 71 -17.388 38.379 59.819 1.00 96.91 C ATOM 116 CG LEU 71 -18.703 39.154 59.590 1.00 96.91 C ATOM 117 CD1 LEU 71 -19.071 40.063 60.774 1.00 96.91 C ATOM 118 CD2 LEU 71 -18.658 39.912 58.256 1.00 96.91 C ATOM 119 C LEU 71 -16.131 40.194 60.941 1.00 96.91 C ATOM 120 O LEU 71 -16.430 41.374 60.766 1.00 96.91 O ATOM 121 N LYS 72 -15.783 39.721 62.152 1.00148.93 N ATOM 122 CA LYS 72 -15.876 40.541 63.327 1.00148.93 C ATOM 123 CB LYS 72 -15.484 39.784 64.608 1.00148.93 C ATOM 124 CG LYS 72 -15.884 40.508 65.895 1.00148.93 C ATOM 125 CD LYS 72 -17.398 40.573 66.109 1.00148.93 C ATOM 126 CE LYS 72 -18.017 39.243 66.546 1.00148.93 C ATOM 127 NZ LYS 72 -17.802 39.035 67.997 1.00148.93 N ATOM 128 C LYS 72 -14.977 41.731 63.198 1.00148.93 C ATOM 129 O LYS 72 -15.363 42.845 63.549 1.00148.93 O ATOM 130 N ILE 73 -13.749 41.530 62.690 1.00124.14 N ATOM 131 CA ILE 73 -12.836 42.625 62.549 1.00124.14 C ATOM 132 CB ILE 73 -11.453 42.193 62.120 1.00124.14 C ATOM 133 CG1 ILE 73 -10.420 43.306 62.369 1.00124.14 C ATOM 134 CG2 ILE 73 -11.511 41.728 60.657 1.00124.14 C ATOM 135 CD1 ILE 73 -10.632 44.567 61.532 1.00124.14 C ATOM 136 C ILE 73 -13.413 43.573 61.547 1.00124.14 C ATOM 137 O ILE 73 -13.357 44.789 61.720 1.00124.14 O ATOM 138 N HIS 74 -14.016 43.021 60.480 1.00 52.87 N ATOM 139 CA HIS 74 -14.569 43.787 59.404 1.00 52.87 C ATOM 140 ND1 HIS 74 -15.118 44.200 56.162 1.00 52.87 N ATOM 141 CG HIS 74 -15.817 43.642 57.208 1.00 52.87 C ATOM 142 CB HIS 74 -15.188 42.881 58.331 1.00 52.87 C ATOM 143 NE2 HIS 74 -17.265 44.671 55.818 1.00 52.87 N ATOM 144 CD2 HIS 74 -17.126 43.938 56.983 1.00 52.87 C ATOM 145 CE1 HIS 74 -16.033 44.803 55.361 1.00 52.87 C ATOM 146 C HIS 74 -15.653 44.678 59.919 1.00 52.87 C ATOM 147 O HIS 74 -15.745 45.837 59.524 1.00 52.87 O ATOM 148 N MET 75 -16.497 44.177 60.838 1.00 75.41 N ATOM 149 CA MET 75 -17.603 44.958 61.319 1.00 75.41 C ATOM 150 CB MET 75 -18.481 44.217 62.344 1.00 75.41 C ATOM 151 CG MET 75 -19.303 43.082 61.730 1.00 75.41 C ATOM 152 SD MET 75 -20.354 42.183 62.909 1.00 75.41 S ATOM 153 CE MET 75 -18.984 41.237 63.632 1.00 75.41 C ATOM 154 C MET 75 -17.079 46.192 61.978 1.00 75.41 C ATOM 155 O MET 75 -17.681 47.261 61.892 1.00 75.41 O ATOM 156 N ARG 76 -15.926 46.079 62.652 1.00 73.96 N ATOM 157 CA ARG 76 -15.370 47.203 63.340 1.00 73.96 C ATOM 158 CB ARG 76 -14.111 46.867 64.153 1.00 73.96 C ATOM 159 CG ARG 76 -14.460 46.168 65.469 1.00 73.96 C ATOM 160 CD ARG 76 -13.264 45.939 66.390 1.00 73.96 C ATOM 161 NE ARG 76 -12.482 44.799 65.838 1.00 73.96 N ATOM 162 CZ ARG 76 -11.311 44.427 66.432 1.00 73.96 C ATOM 163 NH1 ARG 76 -10.838 45.125 67.506 1.00 73.96 N ATOM 164 NH2 ARG 76 -10.611 43.357 65.953 1.00 73.96 N ATOM 165 C ARG 76 -15.048 48.297 62.372 1.00 73.96 C ATOM 166 O ARG 76 -15.089 49.469 62.738 1.00 73.96 O ATOM 167 N THR 77 -14.699 47.968 61.115 1.00 35.88 N ATOM 168 CA THR 77 -14.340 49.014 60.198 1.00 35.88 C ATOM 169 CB THR 77 -13.973 48.517 58.828 1.00 35.88 C ATOM 170 OG1 THR 77 -15.100 47.940 58.185 1.00 35.88 O ATOM 171 CG2 THR 77 -12.848 47.477 58.963 1.00 35.88 C ATOM 172 C THR 77 -15.500 49.946 60.024 1.00 35.88 C ATOM 173 O THR 77 -15.323 51.163 60.034 1.00 35.88 O ATOM 174 N HIS 78 -16.725 49.408 59.863 1.00 42.45 N ATOM 175 CA HIS 78 -17.856 50.265 59.648 1.00 42.45 C ATOM 176 ND1 HIS 78 -19.252 49.030 56.949 1.00 42.45 N ATOM 177 CG HIS 78 -19.166 48.585 58.250 1.00 42.45 C ATOM 178 CB HIS 78 -19.172 49.487 59.452 1.00 42.45 C ATOM 179 NE2 HIS 78 -19.113 46.812 56.853 1.00 42.45 N ATOM 180 CD2 HIS 78 -19.082 47.228 58.172 1.00 42.45 C ATOM 181 CE1 HIS 78 -19.216 47.929 56.155 1.00 42.45 C ATOM 182 C HIS 78 -18.043 51.142 60.849 1.00 42.45 C ATOM 183 O HIS 78 -18.168 52.360 60.726 1.00 42.45 O ATOM 184 N THR 79 -18.033 50.539 62.053 1.00 27.36 N ATOM 185 CA THR 79 -18.273 51.261 63.270 1.00 27.36 C ATOM 186 CB THR 79 -18.280 50.372 64.477 1.00 27.36 C ATOM 187 OG1 THR 79 -17.011 49.759 64.649 1.00 27.36 O ATOM 188 CG2 THR 79 -19.368 49.300 64.294 1.00 27.36 C ATOM 189 C THR 79 -17.195 52.276 63.463 1.00 27.36 C ATOM 190 O THR 79 -17.467 53.411 63.850 1.00 27.36 O ATOM 191 N GLY 80 -15.939 51.899 63.172 1.00 13.35 N ATOM 192 CA GLY 80 -14.841 52.794 63.374 1.00 13.35 C ATOM 193 C GLY 80 -14.256 52.488 64.713 1.00 13.35 C ATOM 194 O GLY 80 -13.352 53.180 65.181 1.00 13.35 O ATOM 195 N GLU 81 -14.769 51.434 65.376 1.00 22.96 N ATOM 196 CA GLU 81 -14.232 51.088 66.656 1.00 22.96 C ATOM 197 CB GLU 81 -14.847 49.821 67.277 1.00 22.96 C ATOM 198 CG GLU 81 -16.334 49.950 67.613 1.00 22.96 C ATOM 199 CD GLU 81 -16.761 48.668 68.313 1.00 22.96 C ATOM 200 OE1 GLU 81 -16.360 48.490 69.494 1.00 22.96 O ATOM 201 OE2 GLU 81 -17.488 47.854 67.683 1.00 22.96 O ATOM 202 C GLU 81 -12.748 50.817 66.450 1.00 22.96 C ATOM 203 O GLU 81 -12.350 50.549 65.284 1.00 22.96 O ATOM 204 OXT GLU 81 -11.993 50.874 67.457 1.00 22.96 O