EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:11:11 REMARK 6 MODELLER OBJECTIVE FUNCTION: 142.9829 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 48.276 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1731.16956 REMARK 6 GA341 score: 0.99980 REMARK 6 Normalized DOPE score: -1.36490 REMARK 6 TEMPLATE: 2i13A02 75:A - 103:A MODELS 1: - 29: AT 48.3% ATOM 1 N GLU 114 -5.922 22.922 47.238 1.00 37.99 N ATOM 2 CA GLU 114 -6.429 22.868 48.629 1.00 37.99 C ATOM 3 CB GLU 114 -6.413 21.423 49.160 1.00 37.99 C ATOM 4 CG GLU 114 -6.780 21.323 50.645 1.00 37.99 C ATOM 5 CD GLU 114 -7.009 19.859 50.993 1.00 37.99 C ATOM 6 OE1 GLU 114 -8.091 19.334 50.614 1.00 37.99 O ATOM 7 OE2 GLU 114 -6.117 19.245 51.638 1.00 37.99 O ATOM 8 C GLU 114 -5.629 23.698 49.569 1.00 37.99 C ATOM 9 O GLU 114 -4.407 23.577 49.646 1.00 37.99 O ATOM 10 N LYS 115 -6.314 24.595 50.298 1.00 79.61 N ATOM 11 CA LYS 115 -5.633 25.362 51.297 1.00 79.61 C ATOM 12 CB LYS 115 -5.827 26.879 51.134 1.00 79.61 C ATOM 13 CG LYS 115 -5.163 27.428 49.868 1.00 79.61 C ATOM 14 CD LYS 115 -5.553 28.872 49.546 1.00 79.61 C ATOM 15 CE LYS 115 -6.953 29.017 48.945 1.00 79.61 C ATOM 16 NZ LYS 115 -7.315 30.449 48.842 1.00 79.61 N ATOM 17 C LYS 115 -6.227 24.922 52.595 1.00 79.61 C ATOM 18 O LYS 115 -7.307 25.351 53.003 1.00 79.61 O ATOM 19 N PRO 116 -5.523 24.018 53.211 1.00104.53 N ATOM 20 CA PRO 116 -5.965 23.394 54.435 1.00104.53 C ATOM 21 CD PRO 116 -4.647 23.154 52.441 1.00104.53 C ATOM 22 CB PRO 116 -5.088 22.155 54.604 1.00104.53 C ATOM 23 CG PRO 116 -4.656 21.804 53.170 1.00104.53 C ATOM 24 C PRO 116 -6.001 24.241 55.671 1.00104.53 C ATOM 25 O PRO 116 -6.807 23.940 56.549 1.00104.53 O ATOM 26 N HIS 117 -5.160 25.286 55.796 1.00 84.65 N ATOM 27 CA HIS 117 -5.170 25.981 57.054 1.00 84.65 C ATOM 28 ND1 HIS 117 -2.090 24.453 57.333 1.00 84.65 N ATOM 29 CG HIS 117 -2.993 25.174 58.087 1.00 84.65 C ATOM 30 CB HIS 117 -3.775 26.359 57.592 1.00 84.65 C ATOM 31 NE2 HIS 117 -2.134 23.501 59.341 1.00 84.65 N ATOM 32 CD2 HIS 117 -3.003 24.578 59.313 1.00 84.65 C ATOM 33 CE1 HIS 117 -1.610 23.468 58.128 1.00 84.65 C ATOM 34 C HIS 117 -5.981 27.230 56.951 1.00 84.65 C ATOM 35 O HIS 117 -5.740 28.084 56.099 1.00 84.65 O ATOM 36 N GLY 118 -6.970 27.372 57.861 1.00 24.47 N ATOM 37 CA GLY 118 -7.836 28.515 57.822 1.00 24.47 C ATOM 38 C GLY 118 -7.609 29.351 59.044 1.00 24.47 C ATOM 39 O GLY 118 -7.360 28.840 60.137 1.00 24.47 O ATOM 40 N CYS 119 -7.697 30.684 58.866 1.00 46.86 N ATOM 41 CA CYS 119 -7.542 31.618 59.946 1.00 46.86 C ATOM 42 CB CYS 119 -7.069 33.003 59.469 1.00 46.86 C ATOM 43 SG CYS 119 -6.869 34.196 60.825 1.00 46.86 S ATOM 44 C CYS 119 -8.889 31.781 60.572 1.00 46.86 C ATOM 45 O CYS 119 -9.881 32.001 59.883 1.00 46.86 O ATOM 46 N ASP 120 -8.974 31.678 61.910 1.00114.80 N ATOM 47 CA ASP 120 -10.270 31.774 62.515 1.00114.80 C ATOM 48 CB ASP 120 -10.309 31.313 63.990 1.00114.80 C ATOM 49 CG ASP 120 -9.477 32.227 64.873 1.00114.80 C ATOM 50 OD1 ASP 120 -9.782 33.448 64.925 1.00114.80 O ATOM 51 OD2 ASP 120 -8.522 31.714 65.518 1.00114.80 O ATOM 52 C ASP 120 -10.827 33.166 62.392 1.00114.80 C ATOM 53 O ASP 120 -12.044 33.335 62.294 1.00114.80 O ATOM 54 N ARG 121 -9.971 34.211 62.433 1.00119.92 N ATOM 55 CA ARG 121 -10.528 35.537 62.430 1.00119.92 C ATOM 56 CB ARG 121 -9.482 36.653 62.598 1.00119.92 C ATOM 57 CG ARG 121 -10.108 38.048 62.647 1.00119.92 C ATOM 58 CD ARG 121 -10.812 38.343 63.971 1.00119.92 C ATOM 59 NE ARG 121 -11.755 39.469 63.731 1.00119.92 N ATOM 60 CZ ARG 121 -12.273 40.149 64.793 1.00119.92 C ATOM 61 NH1 ARG 121 -11.852 39.849 66.055 1.00119.92 N ATOM 62 NH2 ARG 121 -13.199 41.133 64.594 1.00119.92 N ATOM 63 C ARG 121 -11.249 35.853 61.150 1.00119.92 C ATOM 64 O ARG 121 -12.446 36.127 61.163 1.00119.92 O ATOM 65 N CYS 122 -10.494 35.861 60.028 1.00 75.58 N ATOM 66 CA CYS 122 -10.932 36.165 58.686 1.00 75.58 C ATOM 67 CB CYS 122 -9.762 36.648 57.809 1.00 75.58 C ATOM 68 SG CYS 122 -8.400 35.448 57.745 1.00 75.58 S ATOM 69 C CYS 122 -11.598 35.008 57.993 1.00 75.58 C ATOM 70 O CYS 122 -12.500 35.198 57.179 1.00 75.58 O ATOM 71 N ASP 123 -11.178 33.769 58.316 1.00102.91 N ATOM 72 CA ASP 123 -11.612 32.563 57.660 1.00102.91 C ATOM 73 CB ASP 123 -13.140 32.462 57.509 1.00102.91 C ATOM 74 CG ASP 123 -13.470 30.988 57.303 1.00102.91 C ATOM 75 OD1 ASP 123 -12.514 30.184 57.144 1.00102.91 O ATOM 76 OD2 ASP 123 -14.681 30.649 57.313 1.00102.91 O ATOM 77 C ASP 123 -10.981 32.463 56.294 1.00102.91 C ATOM 78 O ASP 123 -11.459 31.734 55.425 1.00102.91 O ATOM 79 N LYS 124 -9.853 33.174 56.085 1.00151.82 N ATOM 80 CA LYS 124 -9.094 33.130 54.861 1.00151.82 C ATOM 81 CB LYS 124 -8.150 34.347 54.784 1.00151.82 C ATOM 82 CG LYS 124 -7.610 34.755 53.410 1.00151.82 C ATOM 83 CD LYS 124 -6.555 33.830 52.816 1.00151.82 C ATOM 84 CE LYS 124 -5.842 34.440 51.607 1.00151.82 C ATOM 85 NZ LYS 124 -6.712 34.377 50.413 1.00151.82 N ATOM 86 C LYS 124 -8.297 31.856 54.921 1.00151.82 C ATOM 87 O LYS 124 -7.833 31.469 55.994 1.00151.82 O ATOM 88 N THR 125 -8.104 31.163 53.776 1.00126.75 N ATOM 89 CA THR 125 -7.439 29.882 53.831 1.00126.75 C ATOM 90 CB THR 125 -8.220 28.793 53.156 1.00126.75 C ATOM 91 OG1 THR 125 -8.365 29.074 51.771 1.00126.75 O ATOM 92 CG2 THR 125 -9.599 28.695 53.829 1.00126.75 C ATOM 93 C THR 125 -6.108 29.968 53.153 1.00126.75 C ATOM 94 O THR 125 -5.918 30.762 52.235 1.00126.75 O ATOM 95 N PHE 126 -5.131 29.141 53.601 1.00143.35 N ATOM 96 CA PHE 126 -3.807 29.205 53.047 1.00143.35 C ATOM 97 CB PHE 126 -2.774 29.785 54.025 1.00143.35 C ATOM 98 CG PHE 126 -3.120 31.214 54.263 1.00143.35 C ATOM 99 CD1 PHE 126 -4.080 31.537 55.190 1.00143.35 C ATOM 100 CD2 PHE 126 -2.501 32.219 53.555 1.00143.35 C ATOM 101 CE1 PHE 126 -4.417 32.849 55.424 1.00143.35 C ATOM 102 CE2 PHE 126 -2.832 33.536 53.786 1.00143.35 C ATOM 103 CZ PHE 126 -3.788 33.848 54.721 1.00143.35 C ATOM 104 C PHE 126 -3.332 27.825 52.722 1.00143.35 C ATOM 105 O PHE 126 -3.780 26.838 53.301 1.00143.35 O ATOM 106 N SER 127 -2.408 27.744 51.746 1.00 84.22 N ATOM 107 CA SER 127 -1.817 26.513 51.315 1.00 84.22 C ATOM 108 CB SER 127 -0.937 26.682 50.071 1.00 84.22 C ATOM 109 OG SER 127 -1.739 27.032 48.952 1.00 84.22 O ATOM 110 C SER 127 -0.911 25.994 52.384 1.00 84.22 C ATOM 111 O SER 127 -0.755 24.781 52.527 1.00 84.22 O ATOM 112 N ARG 128 -0.270 26.895 53.160 1.00 69.36 N ATOM 113 CA ARG 128 0.697 26.407 54.100 1.00 69.36 C ATOM 114 CB ARG 128 2.143 26.663 53.646 1.00 69.36 C ATOM 115 CG ARG 128 2.480 25.921 52.350 1.00 69.36 C ATOM 116 CD ARG 128 3.890 26.174 51.807 1.00 69.36 C ATOM 117 NE ARG 128 3.927 25.614 50.423 1.00 69.36 N ATOM 118 CZ ARG 128 5.105 25.427 49.756 1.00 69.36 C ATOM 119 NH1 ARG 128 6.302 25.643 50.374 1.00 69.36 N ATOM 120 NH2 ARG 128 5.083 25.021 48.452 1.00 69.36 N ATOM 121 C ARG 128 0.527 27.056 55.440 1.00 69.36 C ATOM 122 O ARG 128 0.053 28.185 55.565 1.00 69.36 O ATOM 123 N ALA 129 0.952 26.321 56.486 1.00 25.56 N ATOM 124 CA ALA 129 0.861 26.747 57.850 1.00 25.56 C ATOM 125 CB ALA 129 1.407 25.700 58.838 1.00 25.56 C ATOM 126 C ALA 129 1.679 27.986 58.029 1.00 25.56 C ATOM 127 O ALA 129 1.246 28.917 58.707 1.00 25.56 O ATOM 128 N SER 130 2.878 28.038 57.413 1.00 67.76 N ATOM 129 CA SER 130 3.761 29.158 57.603 1.00 67.76 C ATOM 130 CB SER 130 5.103 29.011 56.863 1.00 67.76 C ATOM 131 OG SER 130 5.843 27.925 57.404 1.00 67.76 O ATOM 132 C SER 130 3.103 30.403 57.098 1.00 67.76 C ATOM 133 O SER 130 3.196 31.452 57.732 1.00 67.76 O ATOM 134 N GLN 131 2.415 30.325 55.942 1.00 49.12 N ATOM 135 CA GLN 131 1.789 31.504 55.415 1.00 49.12 C ATOM 136 CB GLN 131 1.010 31.294 54.098 1.00 49.12 C ATOM 137 CG GLN 131 1.839 31.088 52.830 1.00 49.12 C ATOM 138 CD GLN 131 0.863 31.009 51.658 1.00 49.12 C ATOM 139 OE1 GLN 131 0.561 29.927 51.156 1.00 49.12 O ATOM 140 NE2 GLN 131 0.345 32.186 51.209 1.00 49.12 N ATOM 141 C GLN 131 0.734 31.959 56.368 1.00 49.12 C ATOM 142 O GLN 131 0.604 33.152 56.635 1.00 49.12 O ATOM 143 N LEU 132 -0.059 31.012 56.907 1.00 73.07 N ATOM 144 CA LEU 132 -1.152 31.406 57.745 1.00 73.07 C ATOM 145 CB LEU 132 -2.090 30.278 58.193 1.00 73.07 C ATOM 146 CG LEU 132 -3.205 30.858 59.083 1.00 73.07 C ATOM 147 CD1 LEU 132 -3.952 31.981 58.354 1.00 73.07 C ATOM 148 CD2 LEU 132 -4.181 29.783 59.557 1.00 73.07 C ATOM 149 C LEU 132 -0.623 32.050 58.979 1.00 73.07 C ATOM 150 O LEU 132 -1.191 33.018 59.483 1.00 73.07 O ATOM 151 N LYS 133 0.497 31.527 59.504 1.00 88.92 N ATOM 152 CA LYS 133 1.037 32.095 60.701 1.00 88.92 C ATOM 153 CB LYS 133 2.301 31.365 61.187 1.00 88.92 C ATOM 154 CG LYS 133 1.999 30.005 61.818 1.00 88.92 C ATOM 155 CD LYS 133 3.243 29.158 62.096 1.00 88.92 C ATOM 156 CE LYS 133 4.190 29.785 63.121 1.00 88.92 C ATOM 157 NZ LYS 133 3.636 29.631 64.484 1.00 88.92 N ATOM 158 C LYS 133 1.379 33.532 60.446 1.00 88.92 C ATOM 159 O LYS 133 1.081 34.393 61.272 1.00 88.92 O ATOM 160 N LYS 134 1.995 33.843 59.291 1.00 93.99 N ATOM 161 CA LYS 134 2.373 35.205 59.030 1.00 93.99 C ATOM 162 CB LYS 134 3.107 35.395 57.689 1.00 93.99 C ATOM 163 CG LYS 134 4.435 34.639 57.590 1.00 93.99 C ATOM 164 CD LYS 134 5.101 34.768 56.218 1.00 93.99 C ATOM 165 CE LYS 134 5.189 36.215 55.728 1.00 93.99 C ATOM 166 NZ LYS 134 5.629 37.090 56.837 1.00 93.99 N ATOM 167 C LYS 134 1.131 36.032 58.963 1.00 93.99 C ATOM 168 O LYS 134 1.082 37.141 59.491 1.00 93.99 O ATOM 169 N HIS 135 0.079 35.490 58.328 1.00 62.54 N ATOM 170 CA HIS 135 -1.144 36.207 58.130 1.00 62.54 C ATOM 171 ND1 HIS 135 -3.637 37.132 56.226 1.00 62.54 N ATOM 172 CG HIS 135 -3.441 36.136 57.159 1.00 62.54 C ATOM 173 CB HIS 135 -2.167 35.383 57.336 1.00 62.54 C ATOM 174 NE2 HIS 135 -5.519 36.979 57.398 1.00 62.54 N ATOM 175 CD2 HIS 135 -4.603 36.056 57.863 1.00 62.54 C ATOM 176 CE1 HIS 135 -4.893 37.601 56.413 1.00 62.54 C ATOM 177 C HIS 135 -1.761 36.562 59.450 1.00 62.54 C ATOM 178 O HIS 135 -2.244 37.679 59.635 1.00 62.54 O ATOM 179 N LEU 136 -1.743 35.624 60.412 1.00139.59 N ATOM 180 CA LEU 136 -2.371 35.867 61.678 1.00139.59 C ATOM 181 CB LEU 136 -2.351 34.681 62.656 1.00139.59 C ATOM 182 CG LEU 136 -3.069 35.051 63.968 1.00139.59 C ATOM 183 CD1 LEU 136 -4.537 35.412 63.690 1.00139.59 C ATOM 184 CD2 LEU 136 -2.919 33.971 65.051 1.00139.59 C ATOM 185 C LEU 136 -1.686 37.010 62.357 1.00139.59 C ATOM 186 O LEU 136 -2.314 37.760 63.101 1.00139.59 O ATOM 187 N ARG 137 -0.377 37.183 62.112 1.00123.59 N ATOM 188 CA ARG 137 0.382 38.212 62.757 1.00123.59 C ATOM 189 CB ARG 137 1.846 38.223 62.264 1.00123.59 C ATOM 190 CG ARG 137 2.814 39.038 63.124 1.00123.59 C ATOM 191 CD ARG 137 4.280 38.868 62.710 1.00123.59 C ATOM 192 NE ARG 137 4.560 39.833 61.607 1.00123.59 N ATOM 193 CZ ARG 137 4.370 39.493 60.297 1.00123.59 C ATOM 194 NH1 ARG 137 3.918 38.251 59.953 1.00123.59 N ATOM 195 NH2 ARG 137 4.619 40.412 59.319 1.00123.59 N ATOM 196 C ARG 137 -0.277 39.520 62.433 1.00123.59 C ATOM 197 O ARG 137 -0.304 40.434 63.257 1.00123.59 O ATOM 198 N VAL 138 -0.848 39.638 61.221 1.00 35.54 N ATOM 199 CA VAL 138 -1.476 40.857 60.806 1.00 35.54 C ATOM 200 CB VAL 138 -2.067 40.733 59.428 1.00 35.54 C ATOM 201 CG1 VAL 138 -2.785 42.046 59.083 1.00 35.54 C ATOM 202 CG2 VAL 138 -0.955 40.331 58.440 1.00 35.54 C ATOM 203 C VAL 138 -2.592 41.218 61.758 1.00 35.54 C ATOM 204 O VAL 138 -2.662 42.355 62.217 1.00 35.54 O ATOM 205 N HIS 139 -3.493 40.262 62.089 1.00 54.44 N ATOM 206 CA HIS 139 -4.618 40.525 62.959 1.00 54.44 C ATOM 207 ND1 HIS 139 -7.192 39.422 61.266 1.00 54.44 N ATOM 208 CG HIS 139 -6.207 38.757 61.956 1.00 54.44 C ATOM 209 CB HIS 139 -5.531 39.301 63.179 1.00 54.44 C ATOM 210 NE2 HIS 139 -6.904 37.472 60.239 1.00 54.44 N ATOM 211 CD2 HIS 139 -6.041 37.565 61.316 1.00 54.44 C ATOM 212 CE1 HIS 139 -7.575 38.608 60.249 1.00 54.44 C ATOM 213 C HIS 139 -4.144 40.874 64.341 1.00 54.44 C ATOM 214 O HIS 139 -4.571 41.864 64.935 1.00 54.44 O ATOM 215 N THR 140 -3.212 40.060 64.870 1.00 48.32 N ATOM 216 CA THR 140 -2.719 40.131 66.216 1.00 48.32 C ATOM 217 CB THR 140 -1.740 39.034 66.525 1.00 48.32 C ATOM 218 OG1 THR 140 -0.576 39.166 65.720 1.00 48.32 O ATOM 219 CG2 THR 140 -2.423 37.685 66.242 1.00 48.32 C ATOM 220 C THR 140 -2.027 41.431 66.419 1.00 48.32 C ATOM 221 O THR 140 -2.019 41.968 67.525 1.00 48.32 O ATOM 222 N LYS 141 -1.446 41.979 65.341 1.00 74.56 N ATOM 223 CA LYS 141 -0.683 43.182 65.454 1.00 74.56 C ATOM 224 CB LYS 141 -1.390 44.316 66.215 1.00 74.56 C ATOM 225 CG LYS 141 -2.588 44.896 65.464 1.00 74.56 C ATOM 226 CD LYS 141 -3.311 46.028 66.202 1.00 74.56 C ATOM 227 CE LYS 141 -4.439 45.596 67.141 1.00 74.56 C ATOM 228 NZ LYS 141 -5.114 46.798 67.687 1.00 74.56 N ATOM 229 C LYS 141 0.559 42.861 66.197 1.00 74.56 C ATOM 230 O LYS 141 1.124 43.710 66.889 1.00 74.56 O ATOM 231 N GLU 142 1.022 41.609 66.066 1.00 34.06 N ATOM 232 CA GLU 142 2.263 41.253 66.672 1.00 34.06 C ATOM 233 CB GLU 142 2.368 39.762 67.012 1.00 34.06 C ATOM 234 CG GLU 142 1.572 39.379 68.256 1.00 34.06 C ATOM 235 CD GLU 142 1.610 37.866 68.377 1.00 34.06 C ATOM 236 OE1 GLU 142 2.699 37.268 68.160 1.00 34.06 O ATOM 237 OE2 GLU 142 0.537 37.285 68.689 1.00 34.06 O ATOM 238 C GLU 142 3.343 41.572 65.646 1.00 34.06 C ATOM 239 O GLU 142 3.031 41.530 64.424 1.00 34.06 O ATOM 240 OXT GLU 142 4.492 41.854 66.068 1.00 34.06 O