EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:19:32 REMARK 6 MODELLER OBJECTIVE FUNCTION: 64.5964 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 40.909 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1502.80286 REMARK 6 GA341 score: 0.87005 REMARK 6 Normalized DOPE score: -0.08911 REMARK 6 TEMPLATE: 2i13A02 80:A - 101:A MODELS 1: - 22: AT 40.9% ATOM 1 N CYS 108 0.971 24.545 68.411 1.00 76.63 N ATOM 2 CA CYS 108 -0.447 24.535 68.795 1.00 76.63 C ATOM 3 CB CYS 108 -0.655 25.373 70.068 1.00 76.63 C ATOM 4 SG CYS 108 -0.162 27.113 69.859 1.00 76.63 S ATOM 5 C CYS 108 -1.229 25.136 67.682 1.00 76.63 C ATOM 6 O CYS 108 -0.668 25.609 66.697 1.00 76.63 O ATOM 7 N ASP 109 -2.563 25.110 67.804 1.00 46.96 N ATOM 8 CA ASP 109 -3.364 25.654 66.755 1.00 46.96 C ATOM 9 CB ASP 109 -4.869 25.431 66.983 1.00 46.96 C ATOM 10 CG ASP 109 -5.200 24.014 66.541 1.00 46.96 C ATOM 11 OD1 ASP 109 -5.129 23.769 65.306 1.00 46.96 O ATOM 12 OD2 ASP 109 -5.517 23.163 67.412 1.00 46.96 O ATOM 13 C ASP 109 -3.129 27.127 66.623 1.00 46.96 C ATOM 14 O ASP 109 -2.924 27.622 65.517 1.00 46.96 O ATOM 15 N ARG 110 -3.152 27.881 67.742 1.00127.09 N ATOM 16 CA ARG 110 -3.041 29.302 67.573 1.00127.09 C ATOM 17 CB ARG 110 -3.319 30.105 68.852 1.00127.09 C ATOM 18 CG ARG 110 -4.785 30.055 69.282 1.00127.09 C ATOM 19 CD ARG 110 -5.189 31.189 70.227 1.00127.09 C ATOM 20 NE ARG 110 -5.513 32.378 69.386 1.00127.09 N ATOM 21 CZ ARG 110 -4.576 33.348 69.183 1.00127.09 C ATOM 22 NH1 ARG 110 -3.341 33.241 69.753 1.00127.09 N ATOM 23 NH2 ARG 110 -4.874 34.431 68.404 1.00127.09 N ATOM 24 C ARG 110 -1.691 29.706 67.063 1.00127.09 C ATOM 25 O ARG 110 -1.584 30.416 66.064 1.00127.09 O ATOM 26 N CYS 111 -0.626 29.258 67.753 1.00 83.69 N ATOM 27 CA CYS 111 0.727 29.610 67.419 1.00 83.69 C ATOM 28 CB CYS 111 1.709 29.180 68.524 1.00 83.69 C ATOM 29 SG CYS 111 3.439 29.599 68.158 1.00 83.69 S ATOM 30 C CYS 111 1.158 28.942 66.151 1.00 83.69 C ATOM 31 O CYS 111 1.783 29.559 65.288 1.00 83.69 O ATOM 32 N GLY 112 0.830 27.644 66.010 1.00 17.51 N ATOM 33 CA GLY 112 1.274 26.907 64.864 1.00 17.51 C ATOM 34 C GLY 112 2.639 26.370 65.171 1.00 17.51 C ATOM 35 O GLY 112 3.297 25.796 64.305 1.00 17.51 O ATOM 36 N LYS 113 3.094 26.535 66.430 1.00136.67 N ATOM 37 CA LYS 113 4.390 26.074 66.836 1.00136.67 C ATOM 38 CB LYS 113 4.753 26.508 68.268 1.00136.67 C ATOM 39 CG LYS 113 6.252 26.517 68.578 1.00136.67 C ATOM 40 CD LYS 113 6.964 27.760 68.038 1.00136.67 C ATOM 41 CE LYS 113 6.589 29.040 68.791 1.00136.67 C ATOM 42 NZ LYS 113 7.392 29.160 70.030 1.00136.67 N ATOM 43 C LYS 113 4.324 24.578 66.845 1.00136.67 C ATOM 44 O LYS 113 3.278 24.005 67.136 1.00136.67 O ATOM 45 N ILE 114 5.445 23.898 66.531 1.00137.29 N ATOM 46 CA ILE 114 5.445 22.461 66.500 1.00137.29 C ATOM 47 CB ILE 114 6.021 21.911 65.218 1.00137.29 C ATOM 48 CG1 ILE 114 5.772 20.399 65.046 1.00137.29 C ATOM 49 CG2 ILE 114 7.503 22.313 65.166 1.00137.29 C ATOM 50 CD1 ILE 114 6.514 19.524 66.054 1.00137.29 C ATOM 51 C ILE 114 6.302 22.008 67.638 1.00137.29 C ATOM 52 O ILE 114 7.358 22.582 67.902 1.00137.29 O ATOM 53 N PHE 115 5.840 20.978 68.373 1.00 56.19 N ATOM 54 CA PHE 115 6.603 20.523 69.493 1.00 56.19 C ATOM 55 CB PHE 115 5.831 20.608 70.817 1.00 56.19 C ATOM 56 CG PHE 115 5.546 22.046 71.053 1.00 56.19 C ATOM 57 CD1 PHE 115 6.453 22.831 71.728 1.00 56.19 C ATOM 58 CD2 PHE 115 4.382 22.606 70.580 1.00 56.19 C ATOM 59 CE1 PHE 115 6.194 24.164 71.948 1.00 56.19 C ATOM 60 CE2 PHE 115 4.121 23.934 70.796 1.00 56.19 C ATOM 61 CZ PHE 115 5.023 24.713 71.480 1.00 56.19 C ATOM 62 C PHE 115 6.938 19.092 69.277 1.00 56.19 C ATOM 63 O PHE 115 6.185 18.344 68.653 1.00 56.19 O ATOM 64 N THR 116 8.119 18.696 69.779 1.00 80.64 N ATOM 65 CA THR 116 8.562 17.344 69.682 1.00 80.64 C ATOM 66 CB THR 116 9.949 17.158 70.220 1.00 80.64 C ATOM 67 OG1 THR 116 10.863 18.001 69.534 1.00 80.64 O ATOM 68 CG2 THR 116 10.343 15.685 70.030 1.00 80.64 C ATOM 69 C THR 116 7.661 16.505 70.527 1.00 80.64 C ATOM 70 O THR 116 7.283 15.401 70.136 1.00 80.64 O ATOM 71 N THR 117 7.282 17.012 71.717 1.00109.16 N ATOM 72 CA THR 117 6.530 16.175 72.603 1.00109.16 C ATOM 73 CB THR 117 7.261 15.865 73.870 1.00109.16 C ATOM 74 OG1 THR 117 7.474 17.057 74.611 1.00109.16 O ATOM 75 CG2 THR 117 8.609 15.226 73.506 1.00109.16 C ATOM 76 C THR 117 5.245 16.824 72.999 1.00109.16 C ATOM 77 O THR 117 5.076 18.042 72.945 1.00109.16 O ATOM 78 N LYS 118 4.298 15.962 73.411 1.00 60.22 N ATOM 79 CA LYS 118 2.990 16.346 73.835 1.00 60.22 C ATOM 80 CB LYS 118 2.119 15.112 74.144 1.00 60.22 C ATOM 81 CG LYS 118 0.700 15.435 74.605 1.00 60.22 C ATOM 82 CD LYS 118 -0.239 14.228 74.554 1.00 60.22 C ATOM 83 CE LYS 118 -0.717 13.877 73.142 1.00 60.22 C ATOM 84 NZ LYS 118 -1.315 12.524 73.139 1.00 60.22 N ATOM 85 C LYS 118 3.111 17.174 75.076 1.00 60.22 C ATOM 86 O LYS 118 2.441 18.195 75.212 1.00 60.22 O ATOM 87 N SER 119 4.005 16.774 76.001 1.00 34.77 N ATOM 88 CA SER 119 4.132 17.431 77.273 1.00 34.77 C ATOM 89 CB SER 119 5.291 16.851 78.105 1.00 34.77 C ATOM 90 OG SER 119 6.517 17.053 77.417 1.00 34.77 O ATOM 91 C SER 119 4.429 18.884 77.073 1.00 34.77 C ATOM 92 O SER 119 3.801 19.743 77.691 1.00 34.77 O ATOM 93 N ASP 120 5.393 19.198 76.194 1.00 32.40 N ATOM 94 CA ASP 120 5.772 20.564 75.994 1.00 32.40 C ATOM 95 CB ASP 120 6.950 20.716 75.021 1.00 32.40 C ATOM 96 CG ASP 120 8.200 20.197 75.716 1.00 32.40 C ATOM 97 OD1 ASP 120 8.095 19.791 76.905 1.00 32.40 O ATOM 98 OD2 ASP 120 9.282 20.209 75.070 1.00 32.40 O ATOM 99 C ASP 120 4.607 21.290 75.415 1.00 32.40 C ATOM 100 O ASP 120 4.339 22.439 75.759 1.00 32.40 O ATOM 101 N PHE 121 3.869 20.604 74.533 1.00 59.16 N ATOM 102 CA PHE 121 2.749 21.149 73.832 1.00 59.16 C ATOM 103 CB PHE 121 2.116 20.048 72.966 1.00 59.16 C ATOM 104 CG PHE 121 1.062 20.573 72.057 1.00 59.16 C ATOM 105 CD1 PHE 121 1.418 21.199 70.882 1.00 59.16 C ATOM 106 CD2 PHE 121 -0.273 20.405 72.342 1.00 59.16 C ATOM 107 CE1 PHE 121 0.457 21.673 70.023 1.00 59.16 C ATOM 108 CE2 PHE 121 -1.236 20.879 71.483 1.00 59.16 C ATOM 109 CZ PHE 121 -0.876 21.517 70.322 1.00 59.16 C ATOM 110 C PHE 121 1.736 21.595 74.842 1.00 59.16 C ATOM 111 O PHE 121 1.227 22.715 74.767 1.00 59.16 O ATOM 112 N GLU 122 1.451 20.740 75.845 1.00 95.32 N ATOM 113 CA GLU 122 0.414 21.048 76.790 1.00 95.32 C ATOM 114 CB GLU 122 0.194 19.978 77.886 1.00 95.32 C ATOM 115 CG GLU 122 1.330 19.889 78.911 1.00 95.32 C ATOM 116 CD GLU 122 0.785 19.225 80.166 1.00 95.32 C ATOM 117 OE1 GLU 122 -0.414 19.460 80.477 1.00 95.32 O ATOM 118 OE2 GLU 122 1.554 18.485 80.834 1.00 95.32 O ATOM 119 C GLU 122 0.752 22.306 77.521 1.00 95.32 C ATOM 120 O GLU 122 -0.111 23.161 77.713 1.00 95.32 O ATOM 121 N ILE 123 2.012 22.454 77.964 1.00127.56 N ATOM 122 CA ILE 123 2.322 23.625 78.725 1.00127.56 C ATOM 123 CB ILE 123 3.688 23.630 79.333 1.00127.56 C ATOM 124 CG1 ILE 123 3.815 24.818 80.301 1.00127.56 C ATOM 125 CG2 ILE 123 4.722 23.631 78.194 1.00127.56 C ATOM 126 CD1 ILE 123 2.828 24.760 81.467 1.00127.56 C ATOM 127 C ILE 123 2.198 24.823 77.849 1.00127.56 C ATOM 128 O ILE 123 1.687 25.859 78.272 1.00127.56 O ATOM 129 N HIS 124 2.650 24.696 76.589 1.00 50.39 N ATOM 130 CA HIS 124 2.653 25.808 75.690 1.00 50.39 C ATOM 131 ND1 HIS 124 4.186 27.622 73.519 1.00 50.39 N ATOM 132 CG HIS 124 3.265 26.608 73.375 1.00 50.39 C ATOM 133 CB HIS 124 3.163 25.431 74.292 1.00 50.39 C ATOM 134 NE2 HIS 124 3.002 28.087 71.695 1.00 50.39 N ATOM 135 CD2 HIS 124 2.550 26.910 72.259 1.00 50.39 C ATOM 136 CE1 HIS 124 3.985 28.479 72.485 1.00 50.39 C ATOM 137 C HIS 124 1.259 26.313 75.538 1.00 50.39 C ATOM 138 O HIS 124 1.030 27.521 75.560 1.00 50.39 O ATOM 139 N MET 125 0.286 25.395 75.410 1.00 42.63 N ATOM 140 CA MET 125 -1.080 25.787 75.218 1.00 42.63 C ATOM 141 CB MET 125 -2.032 24.585 75.082 1.00 42.63 C ATOM 142 CG MET 125 -1.904 23.832 73.760 1.00 42.63 C ATOM 143 SD MET 125 -2.812 22.260 73.724 1.00 42.63 S ATOM 144 CE MET 125 -4.447 23.019 73.939 1.00 42.63 C ATOM 145 C MET 125 -1.530 26.581 76.406 1.00 42.63 C ATOM 146 O MET 125 -2.256 27.564 76.265 1.00 42.63 O ATOM 147 N ARG 126 -1.083 26.196 77.612 1.00 80.53 N ATOM 148 CA ARG 126 -1.520 26.830 78.822 1.00 80.53 C ATOM 149 CB ARG 126 -0.874 26.236 80.089 1.00 80.53 C ATOM 150 CG ARG 126 -1.444 24.875 80.484 1.00 80.53 C ATOM 151 CD ARG 126 -0.750 24.235 81.692 1.00 80.53 C ATOM 152 NE ARG 126 -1.594 23.090 82.128 1.00 80.53 N ATOM 153 CZ ARG 126 -2.511 23.296 83.116 1.00 80.53 C ATOM 154 NH1 ARG 126 -2.591 24.518 83.721 1.00 80.53 N ATOM 155 NH2 ARG 126 -3.355 22.288 83.485 1.00 80.53 N ATOM 156 C ARG 126 -1.191 28.292 78.791 1.00 80.53 C ATOM 157 O ARG 126 -1.962 29.103 79.299 1.00 80.53 O ATOM 158 N ILE 127 -0.050 28.694 78.203 1.00 85.68 N ATOM 159 CA ILE 127 0.280 30.090 78.268 1.00 85.68 C ATOM 160 CB ILE 127 1.595 30.436 77.611 1.00 85.68 C ATOM 161 CG1 ILE 127 1.573 30.161 76.093 1.00 85.68 C ATOM 162 CG2 ILE 127 2.692 29.673 78.367 1.00 85.68 C ATOM 163 CD1 ILE 127 2.726 30.809 75.324 1.00 85.68 C ATOM 164 C ILE 127 -0.783 30.878 77.569 1.00 85.68 C ATOM 165 O ILE 127 -1.226 31.919 78.052 1.00 85.68 O ATOM 166 N HIS 128 -1.219 30.392 76.396 1.00 45.12 N ATOM 167 CA HIS 128 -2.181 31.095 75.608 1.00 45.12 C ATOM 168 ND1 HIS 128 -0.419 31.550 73.054 1.00 45.12 N ATOM 169 CG HIS 128 -1.085 30.418 73.468 1.00 45.12 C ATOM 170 CB HIS 128 -2.379 30.455 74.227 1.00 45.12 C ATOM 171 NE2 HIS 128 0.800 29.817 72.377 1.00 45.12 N ATOM 172 CD2 HIS 128 -0.325 29.368 73.047 1.00 45.12 C ATOM 173 CE1 HIS 128 0.700 31.134 72.408 1.00 45.12 C ATOM 174 C HIS 128 -3.494 31.140 76.311 1.00 45.12 C ATOM 175 O HIS 128 -4.142 32.184 76.332 1.00 45.12 O ATOM 176 N THR 129 -3.932 30.018 76.914 1.00 75.12 N ATOM 177 CA THR 129 -5.218 30.023 77.550 1.00 75.12 C ATOM 178 CB THR 129 -5.571 28.709 78.187 1.00 75.12 C ATOM 179 OG1 THR 129 -6.938 28.700 78.566 1.00 75.12 O ATOM 180 CG2 THR 129 -4.687 28.513 79.426 1.00 75.12 C ATOM 181 C THR 129 -5.221 31.097 78.631 1.00 75.12 C ATOM 182 O THR 129 -4.112 31.558 79.008 1.00 75.12 O ATOM 183 OXT THR 129 -6.332 31.484 79.082 1.00 75.12 O