EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:06:42 REMARK 6 MODELLER OBJECTIVE FUNCTION: 105.9253 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 50.000 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1795.97449 REMARK 6 GA341 score: 0.99941 REMARK 6 Normalized DOPE score: -1.00757 REMARK 6 TEMPLATE: 2i13A02 78:A - 103:A MODELS 1: - 26: AT 50.0% ATOM 1 N PHE 82 -10.038 43.458 59.740 1.00100.94 N ATOM 2 CA PHE 82 -11.496 43.195 59.767 1.00100.94 C ATOM 3 CB PHE 82 -11.999 42.719 58.393 1.00100.94 C ATOM 4 CG PHE 82 -12.010 43.902 57.488 1.00100.94 C ATOM 5 CD1 PHE 82 -10.893 44.253 56.768 1.00100.94 C ATOM 6 CD2 PHE 82 -13.142 44.673 57.367 1.00100.94 C ATOM 7 CE1 PHE 82 -10.905 45.348 55.936 1.00100.94 C ATOM 8 CE2 PHE 82 -13.159 45.769 56.539 1.00100.94 C ATOM 9 CZ PHE 82 -12.042 46.108 55.816 1.00100.94 C ATOM 10 C PHE 82 -11.870 42.187 60.800 1.00100.94 C ATOM 11 O PHE 82 -11.227 41.150 60.940 1.00100.94 O ATOM 12 N SER 83 -12.939 42.482 61.563 1.00 73.99 N ATOM 13 CA SER 83 -13.331 41.569 62.591 1.00 73.99 C ATOM 14 CB SER 83 -13.447 42.202 63.987 1.00 73.99 C ATOM 15 OG SER 83 -14.549 43.097 64.025 1.00 73.99 O ATOM 16 C SER 83 -14.678 41.035 62.243 1.00 73.99 C ATOM 17 O SER 83 -15.495 41.717 61.625 1.00 73.99 O ATOM 18 N CYS 84 -14.920 39.767 62.619 1.00 42.00 N ATOM 19 CA CYS 84 -16.179 39.130 62.364 1.00 42.00 C ATOM 20 CB CYS 84 -16.118 37.596 62.492 1.00 42.00 C ATOM 21 SG CYS 84 -17.709 36.777 62.167 1.00 42.00 S ATOM 22 C CYS 84 -17.155 39.640 63.370 1.00 42.00 C ATOM 23 O CYS 84 -16.865 39.707 64.563 1.00 42.00 O ATOM 24 N LYS 85 -18.355 40.026 62.912 1.00 45.74 N ATOM 25 CA LYS 85 -19.317 40.544 63.834 1.00 45.74 C ATOM 26 CB LYS 85 -20.534 41.190 63.147 1.00 45.74 C ATOM 27 CG LYS 85 -20.188 42.546 62.527 1.00 45.74 C ATOM 28 CD LYS 85 -21.265 43.107 61.601 1.00 45.74 C ATOM 29 CE LYS 85 -20.895 44.462 60.996 1.00 45.74 C ATOM 30 NZ LYS 85 -21.956 44.903 60.063 1.00 45.74 N ATOM 31 C LYS 85 -19.783 39.466 64.764 1.00 45.74 C ATOM 32 O LYS 85 -19.983 39.720 65.951 1.00 45.74 O ATOM 33 N GLN 86 -19.988 38.231 64.259 1.00145.42 N ATOM 34 CA GLN 86 -20.539 37.227 65.128 1.00145.42 C ATOM 35 CB GLN 86 -20.850 35.915 64.385 1.00145.42 C ATOM 36 CG GLN 86 -21.949 36.032 63.327 1.00145.42 C ATOM 37 CD GLN 86 -23.283 36.138 64.053 1.00145.42 C ATOM 38 OE1 GLN 86 -23.330 36.333 65.266 1.00145.42 O ATOM 39 NE2 GLN 86 -24.404 36.009 63.293 1.00145.42 N ATOM 40 C GLN 86 -19.603 36.862 66.250 1.00145.42 C ATOM 41 O GLN 86 -19.941 37.033 67.421 1.00145.42 O ATOM 42 N CYS 87 -18.407 36.336 65.901 1.00 73.68 N ATOM 43 CA CYS 87 -17.397 35.856 66.813 1.00 73.68 C ATOM 44 CB CYS 87 -16.464 34.822 66.161 1.00 73.68 C ATOM 45 SG CYS 87 -15.612 35.460 64.690 1.00 73.68 S ATOM 46 C CYS 87 -16.557 36.947 67.412 1.00 73.68 C ATOM 47 O CYS 87 -16.103 36.823 68.549 1.00 73.68 O ATOM 48 N SER 88 -16.356 38.056 66.674 1.00 63.31 N ATOM 49 CA SER 88 -15.475 39.123 67.066 1.00 63.31 C ATOM 50 CB SER 88 -15.646 39.531 68.538 1.00 63.31 C ATOM 51 OG SER 88 -16.943 40.071 68.753 1.00 63.31 O ATOM 52 C SER 88 -14.038 38.719 66.850 1.00 63.31 C ATOM 53 O SER 88 -13.126 39.350 67.382 1.00 63.31 O ATOM 54 N LYS 89 -13.790 37.671 66.035 1.00 85.99 N ATOM 55 CA LYS 89 -12.430 37.318 65.730 1.00 85.99 C ATOM 56 CB LYS 89 -12.264 35.891 65.177 1.00 85.99 C ATOM 57 CG LYS 89 -10.808 35.517 64.890 1.00 85.99 C ATOM 58 CD LYS 89 -10.598 34.015 64.721 1.00 85.99 C ATOM 59 CE LYS 89 -10.476 33.269 66.051 1.00 85.99 C ATOM 60 NZ LYS 89 -10.425 31.809 65.819 1.00 85.99 N ATOM 61 C LYS 89 -11.935 38.282 64.693 1.00 85.99 C ATOM 62 O LYS 89 -12.701 38.769 63.860 1.00 85.99 O ATOM 63 N SER 90 -10.617 38.589 64.713 1.00 91.50 N ATOM 64 CA SER 90 -10.088 39.547 63.784 1.00 91.50 C ATOM 65 CB SER 90 -9.293 40.675 64.462 1.00 91.50 C ATOM 66 OG SER 90 -8.199 40.133 65.184 1.00 91.50 O ATOM 67 C SER 90 -9.176 38.844 62.827 1.00 91.50 C ATOM 68 O SER 90 -8.566 37.832 63.166 1.00 91.50 O ATOM 69 N PHE 91 -9.073 39.375 61.587 1.00146.92 N ATOM 70 CA PHE 91 -8.303 38.723 60.568 1.00146.92 C ATOM 71 CB PHE 91 -9.193 38.125 59.466 1.00146.92 C ATOM 72 CG PHE 91 -9.927 36.989 60.084 1.00146.92 C ATOM 73 CD1 PHE 91 -11.121 37.191 60.740 1.00146.92 C ATOM 74 CD2 PHE 91 -9.402 35.720 60.019 1.00146.92 C ATOM 75 CE1 PHE 91 -11.782 36.128 61.311 1.00146.92 C ATOM 76 CE2 PHE 91 -10.062 34.655 60.588 1.00146.92 C ATOM 77 CZ PHE 91 -11.254 34.859 61.240 1.00146.92 C ATOM 78 C PHE 91 -7.389 39.698 59.912 1.00146.92 C ATOM 79 O PHE 91 -7.662 40.896 59.839 1.00146.92 O ATOM 80 N SER 92 -6.247 39.175 59.426 1.00 35.99 N ATOM 81 CA SER 92 -5.261 39.946 58.737 1.00 35.99 C ATOM 82 CB SER 92 -3.972 39.146 58.487 1.00 35.99 C ATOM 83 OG SER 92 -4.263 37.995 57.705 1.00 35.99 O ATOM 84 C SER 92 -5.805 40.365 57.406 1.00 35.99 C ATOM 85 O SER 92 -5.537 41.474 56.947 1.00 35.99 O ATOM 86 N GLN 93 -6.595 39.499 56.737 1.00 98.71 N ATOM 87 CA GLN 93 -7.046 39.880 55.427 1.00 98.71 C ATOM 88 CB GLN 93 -6.439 39.032 54.294 1.00 98.71 C ATOM 89 CG GLN 93 -6.834 37.555 54.361 1.00 98.71 C ATOM 90 CD GLN 93 -6.328 36.868 53.099 1.00 98.71 C ATOM 91 OE1 GLN 93 -6.560 35.677 52.893 1.00 98.71 O ATOM 92 NE2 GLN 93 -5.637 37.642 52.220 1.00 98.71 N ATOM 93 C GLN 93 -8.536 39.768 55.313 1.00 98.71 C ATOM 94 O GLN 93 -9.181 38.954 55.973 1.00 98.71 O ATOM 95 N LYS 94 -9.109 40.619 54.434 1.00 79.79 N ATOM 96 CA LYS 94 -10.520 40.715 54.179 1.00 79.79 C ATOM 97 CB LYS 94 -10.853 41.837 53.176 1.00 79.79 C ATOM 98 CG LYS 94 -12.325 41.897 52.753 1.00 79.79 C ATOM 99 CD LYS 94 -13.293 42.295 53.865 1.00 79.79 C ATOM 100 CE LYS 94 -14.751 42.348 53.396 1.00 79.79 C ATOM 101 NZ LYS 94 -15.640 42.649 54.540 1.00 79.79 N ATOM 102 C LYS 94 -11.039 39.435 53.602 1.00 79.79 C ATOM 103 O LYS 94 -12.114 38.971 53.979 1.00 79.79 O ATOM 104 N SER 95 -10.289 38.822 52.666 1.00 63.72 N ATOM 105 CA SER 95 -10.759 37.629 52.020 1.00 63.72 C ATOM 106 CB SER 95 -9.810 37.125 50.918 1.00 63.72 C ATOM 107 OG SER 95 -9.714 38.081 49.876 1.00 63.72 O ATOM 108 C SER 95 -10.870 36.533 53.026 1.00 63.72 C ATOM 109 O SER 95 -11.781 35.709 52.958 1.00 63.72 O ATOM 110 N LYS 96 -9.927 36.498 53.983 1.00 62.87 N ATOM 111 CA LYS 96 -9.898 35.477 54.988 1.00 62.87 C ATOM 112 CB LYS 96 -8.665 35.602 55.908 1.00 62.87 C ATOM 113 CG LYS 96 -8.455 34.424 56.869 1.00 62.87 C ATOM 114 CD LYS 96 -7.060 34.396 57.505 1.00 62.87 C ATOM 115 CE LYS 96 -6.814 33.187 58.412 1.00 62.87 C ATOM 116 NZ LYS 96 -5.384 33.111 58.783 1.00 62.87 N ATOM 117 C LYS 96 -11.126 35.600 55.835 1.00 62.87 C ATOM 118 O LYS 96 -11.744 34.599 56.194 1.00 62.87 O ATOM 119 N LEU 97 -11.520 36.844 56.166 1.00108.11 N ATOM 120 CA LEU 97 -12.647 37.057 57.028 1.00108.11 C ATOM 121 CB LEU 97 -12.893 38.557 57.309 1.00108.11 C ATOM 122 CG LEU 97 -13.840 38.887 58.491 1.00108.11 C ATOM 123 CD1 LEU 97 -14.168 40.387 58.519 1.00108.11 C ATOM 124 CD2 LEU 97 -15.092 38.007 58.545 1.00108.11 C ATOM 125 C LEU 97 -13.862 36.523 56.323 1.00108.11 C ATOM 126 O LEU 97 -14.692 35.837 56.921 1.00108.11 O ATOM 127 N ASP 98 -13.973 36.796 55.009 1.00 39.60 N ATOM 128 CA ASP 98 -15.136 36.397 54.264 1.00 39.60 C ATOM 129 CB ASP 98 -15.055 36.744 52.767 1.00 39.60 C ATOM 130 CG ASP 98 -15.305 38.232 52.566 1.00 39.60 C ATOM 131 OD1 ASP 98 -16.315 38.743 53.123 1.00 39.60 O ATOM 132 OD2 ASP 98 -14.494 38.876 51.851 1.00 39.60 O ATOM 133 C ASP 98 -15.300 34.912 54.346 1.00 39.60 C ATOM 134 O ASP 98 -16.409 34.416 54.549 1.00 39.60 O ATOM 135 N VAL 99 -14.198 34.160 54.187 1.00 25.94 N ATOM 136 CA VAL 99 -14.304 32.732 54.228 1.00 25.94 C ATOM 137 CB VAL 99 -13.006 32.039 53.945 1.00 25.94 C ATOM 138 CG1 VAL 99 -13.219 30.522 54.101 1.00 25.94 C ATOM 139 CG2 VAL 99 -12.522 32.469 52.549 1.00 25.94 C ATOM 140 C VAL 99 -14.751 32.330 55.596 1.00 25.94 C ATOM 141 O VAL 99 -15.580 31.436 55.753 1.00 25.94 O ATOM 142 N HIS 100 -14.214 32.999 56.632 1.00 56.20 N ATOM 143 CA HIS 100 -14.510 32.666 57.995 1.00 56.20 C ATOM 144 ND1 HIS 100 -13.514 32.097 61.075 1.00 56.20 N ATOM 145 CG HIS 100 -14.015 33.196 60.414 1.00 56.20 C ATOM 146 CB HIS 100 -13.719 33.534 58.989 1.00 56.20 C ATOM 147 NE2 HIS 100 -14.798 33.183 62.529 1.00 56.20 N ATOM 148 CD2 HIS 100 -14.797 33.847 61.317 1.00 56.20 C ATOM 149 CE1 HIS 100 -14.013 32.138 62.336 1.00 56.20 C ATOM 150 C HIS 100 -15.970 32.876 58.270 1.00 56.20 C ATOM 151 O HIS 100 -16.598 32.075 58.958 1.00 56.20 O ATOM 152 N MET 101 -16.560 33.952 57.724 1.00 65.08 N ATOM 153 CA MET 101 -17.937 34.249 57.991 1.00 65.08 C ATOM 154 CB MET 101 -18.420 35.558 57.350 1.00 65.08 C ATOM 155 CG MET 101 -17.814 36.810 57.987 1.00 65.08 C ATOM 156 SD MET 101 -18.363 38.372 57.240 1.00 65.08 S ATOM 157 CE MET 101 -17.665 39.436 58.535 1.00 65.08 C ATOM 158 C MET 101 -18.781 33.138 57.462 1.00 65.08 C ATOM 159 O MET 101 -19.824 32.816 58.026 1.00 65.08 O ATOM 160 N ARG 102 -18.343 32.506 56.361 1.00 79.44 N ATOM 161 CA ARG 102 -19.124 31.485 55.736 1.00 79.44 C ATOM 162 CB ARG 102 -18.419 30.861 54.526 1.00 79.44 C ATOM 163 CG ARG 102 -18.014 31.902 53.487 1.00 79.44 C ATOM 164 CD ARG 102 -17.462 31.307 52.193 1.00 79.44 C ATOM 165 NE ARG 102 -16.803 32.422 51.458 1.00 79.44 N ATOM 166 CZ ARG 102 -17.561 33.369 50.835 1.00 79.44 C ATOM 167 NH1 ARG 102 -18.922 33.320 50.926 1.00 79.44 N ATOM 168 NH2 ARG 102 -16.954 34.366 50.128 1.00 79.44 N ATOM 169 C ARG 102 -19.371 30.386 56.718 1.00 79.44 C ATOM 170 O ARG 102 -20.439 29.782 56.699 1.00 79.44 O ATOM 171 N VAL 103 -18.395 30.081 57.600 1.00 98.39 N ATOM 172 CA VAL 103 -18.575 28.971 58.496 1.00 98.39 C ATOM 173 CB VAL 103 -17.402 28.684 59.392 1.00 98.39 C ATOM 174 CG1 VAL 103 -16.179 28.393 58.511 1.00 98.39 C ATOM 175 CG2 VAL 103 -17.224 29.829 60.399 1.00 98.39 C ATOM 176 C VAL 103 -19.759 29.198 59.386 1.00 98.39 C ATOM 177 O VAL 103 -20.545 28.278 59.608 1.00 98.39 O ATOM 178 N HIS 104 -19.937 30.425 59.909 1.00 40.85 N ATOM 179 CA HIS 104 -21.031 30.655 60.810 1.00 40.85 C ATOM 180 ND1 HIS 104 -19.737 31.922 63.587 1.00 40.85 N ATOM 181 CG HIS 104 -19.833 32.335 62.275 1.00 40.85 C ATOM 182 CB HIS 104 -21.027 32.080 61.399 1.00 40.85 C ATOM 183 NE2 HIS 104 -17.831 32.964 63.110 1.00 40.85 N ATOM 184 CD2 HIS 104 -18.659 32.970 62.002 1.00 40.85 C ATOM 185 CE1 HIS 104 -18.521 32.325 64.037 1.00 40.85 C ATOM 186 C HIS 104 -22.316 30.422 60.077 1.00 40.85 C ATOM 187 O HIS 104 -23.229 29.781 60.597 1.00 40.85 O ATOM 188 N THR 105 -22.410 30.923 58.832 1.00 99.73 N ATOM 189 CA THR 105 -23.579 30.752 58.017 1.00 99.73 C ATOM 190 CB THR 105 -23.493 31.468 56.699 1.00 99.73 C ATOM 191 OG1 THR 105 -23.282 32.857 56.905 1.00 99.73 O ATOM 192 CG2 THR 105 -24.808 31.241 55.931 1.00 99.73 C ATOM 193 C THR 105 -23.695 29.293 57.708 1.00 99.73 C ATOM 194 O THR 105 -24.788 28.768 57.510 1.00 99.73 O ATOM 195 N ARG 106 -22.542 28.602 57.691 1.00122.68 N ATOM 196 CA ARG 106 -22.422 27.238 57.277 1.00122.68 C ATOM 197 CB ARG 106 -23.352 26.249 57.999 1.00122.68 C ATOM 198 CG ARG 106 -22.996 24.802 57.642 1.00122.68 C ATOM 199 CD ARG 106 -23.863 23.735 58.313 1.00122.68 C ATOM 200 NE ARG 106 -25.214 23.799 57.690 1.00122.68 N ATOM 201 CZ ARG 106 -26.197 24.541 58.277 1.00122.68 C ATOM 202 NH1 ARG 106 -25.950 25.182 59.456 1.00122.68 N ATOM 203 NH2 ARG 106 -27.423 24.637 57.685 1.00122.68 N ATOM 204 C ARG 106 -22.708 27.193 55.817 1.00122.68 C ATOM 205 O ARG 106 -23.300 26.244 55.302 1.00122.68 O ATOM 206 N GLU 107 -22.263 28.252 55.116 1.00 31.68 N ATOM 207 CA GLU 107 -22.383 28.366 53.696 1.00 31.68 C ATOM 208 CB GLU 107 -21.936 29.747 53.191 1.00 31.68 C ATOM 209 CG GLU 107 -22.774 30.897 53.753 1.00 31.68 C ATOM 210 CD GLU 107 -22.084 32.204 53.396 1.00 31.68 C ATOM 211 OE1 GLU 107 -21.146 32.169 52.554 1.00 31.68 O ATOM 212 OE2 GLU 107 -22.483 33.255 53.961 1.00 31.68 O ATOM 213 C GLU 107 -21.393 27.351 53.136 1.00 31.68 C ATOM 214 O GLU 107 -20.348 27.789 52.589 1.00 31.68 O ATOM 215 OXT GLU 107 -21.662 26.126 53.259 1.00 31.68 O