EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:16:35 REMARK 6 MODELLER OBJECTIVE FUNCTION: 55.8124 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 45.000 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1246.77087 REMARK 6 GA341 score: 0.96287 REMARK 6 Normalized DOPE score: -0.27375 REMARK 6 TEMPLATE: 1llmC01 104:C - 123:C MODELS 1: - 20: AT 45.0% ATOM 1 N PHE 66 -0.181 46.406 60.319 1.00 91.51 N ATOM 2 CA PHE 66 -0.141 47.701 61.035 1.00 91.51 C ATOM 3 CB PHE 66 0.186 47.488 62.528 1.00 91.51 C ATOM 4 CG PHE 66 -1.020 46.842 63.116 1.00 91.51 C ATOM 5 CD1 PHE 66 -2.062 47.626 63.548 1.00 91.51 C ATOM 6 CD2 PHE 66 -1.129 45.471 63.216 1.00 91.51 C ATOM 7 CE1 PHE 66 -3.187 47.053 64.087 1.00 91.51 C ATOM 8 CE2 PHE 66 -2.256 44.894 63.758 1.00 91.51 C ATOM 9 CZ PHE 66 -3.289 45.687 64.196 1.00 91.51 C ATOM 10 C PHE 66 0.829 48.652 60.413 1.00 91.51 C ATOM 11 O PHE 66 1.882 48.257 59.916 1.00 91.51 O ATOM 12 N THR 67 0.477 49.951 60.419 1.00 35.40 N ATOM 13 CA THR 67 1.306 50.937 59.796 1.00 35.40 C ATOM 14 CB THR 67 0.533 51.915 58.960 0.50 35.40 C ATOM 15 OG1 THR 67 -0.160 51.245 57.917 1.00 35.40 O ATOM 16 CG2 THR 67 1.498 52.974 58.397 1.00 35.40 C ATOM 17 C THR 67 1.961 51.752 60.860 1.00 35.40 C ATOM 18 O THR 67 1.351 52.089 61.875 1.00 35.40 O ATOM 19 N CYS 68 3.255 52.064 60.650 1.00 36.13 N ATOM 20 CA CYS 68 3.949 52.936 61.549 1.00 36.13 C ATOM 21 CB CYS 68 5.481 52.791 61.489 1.00 36.13 C ATOM 22 SG CYS 68 6.336 53.917 62.633 1.00 36.13 S ATOM 23 C CYS 68 3.614 54.308 61.077 1.00 36.13 C ATOM 24 O CYS 68 3.744 54.607 59.895 1.00 36.13 O ATOM 25 N THR 69 3.148 55.177 61.992 1.00104.56 N ATOM 26 CA THR 69 2.723 56.483 61.583 1.00104.56 C ATOM 27 CB THR 69 2.093 57.275 62.693 1.00104.56 C ATOM 28 OG1 THR 69 3.022 57.483 63.746 1.00104.56 O ATOM 29 CG2 THR 69 0.862 56.508 63.205 1.00104.56 C ATOM 30 C THR 69 3.866 57.285 61.045 1.00104.56 C ATOM 31 O THR 69 3.719 57.957 60.025 1.00104.56 O ATOM 32 N GLN 70 5.026 57.276 61.730 1.00144.52 N ATOM 33 CA GLN 70 6.118 58.087 61.265 1.00144.52 C ATOM 34 CB GLN 70 7.256 58.192 62.287 1.00144.52 C ATOM 35 CG GLN 70 8.462 58.968 61.754 1.00144.52 C ATOM 36 CD GLN 70 8.012 60.366 61.351 1.00144.52 C ATOM 37 OE1 GLN 70 7.234 61.013 62.051 1.00144.52 O ATOM 38 NE2 GLN 70 8.514 60.839 60.178 1.00144.52 N ATOM 39 C GLN 70 6.732 57.578 59.993 1.00144.52 C ATOM 40 O GLN 70 6.833 58.315 59.010 1.00144.52 O ATOM 41 N CYS 71 7.168 56.300 59.987 1.00 97.11 N ATOM 42 CA CYS 71 7.827 55.706 58.851 1.00 97.11 C ATOM 43 CB CYS 71 8.374 54.296 59.137 1.00 97.11 C ATOM 44 SG CYS 71 9.714 54.271 60.354 1.00 97.11 S ATOM 45 C CYS 71 6.849 55.522 57.744 1.00 97.11 C ATOM 46 O CYS 71 7.106 55.891 56.600 1.00 97.11 O ATOM 47 N GLY 72 5.674 54.961 58.080 1.00 22.64 N ATOM 48 CA GLY 72 4.705 54.649 57.074 1.00 22.64 C ATOM 49 C GLY 72 4.959 53.238 56.632 1.00 22.64 C ATOM 50 O GLY 72 4.308 52.737 55.718 1.00 22.64 O ATOM 51 N ARG 73 5.928 52.555 57.280 1.00 73.64 N ATOM 52 CA ARG 73 6.244 51.194 56.939 1.00 73.64 C ATOM 53 CB ARG 73 7.558 50.702 57.572 1.00 73.64 C ATOM 54 CG ARG 73 8.047 49.338 57.075 1.00 73.64 C ATOM 55 CD ARG 73 9.215 48.789 57.904 1.00 73.64 C ATOM 56 NE ARG 73 9.778 47.595 57.207 1.00 73.64 N ATOM 57 CZ ARG 73 10.781 46.871 57.787 1.00 73.64 C ATOM 58 NH1 ARG 73 11.237 47.207 59.030 1.00 73.64 N ATOM 59 NH2 ARG 73 11.324 45.801 57.136 1.00 73.64 N ATOM 60 C ARG 73 5.138 50.344 57.473 1.00 73.64 C ATOM 61 O ARG 73 4.540 50.672 58.496 1.00 73.64 O ATOM 62 N ASN 74 4.829 49.227 56.787 1.00 42.46 N ATOM 63 CA ASN 74 3.741 48.402 57.222 1.00 42.46 C ATOM 64 CB ASN 74 2.792 48.038 56.075 1.00 42.46 C ATOM 65 CG ASN 74 2.206 49.350 55.575 1.00 42.46 C ATOM 66 OD1 ASN 74 1.545 50.069 56.320 1.00 42.46 O ATOM 67 ND2 ASN 74 2.473 49.692 54.285 1.00 42.46 N ATOM 68 C ASN 74 4.322 47.140 57.761 1.00 42.46 C ATOM 69 O ASN 74 5.386 46.702 57.326 1.00 42.46 O ATOM 70 N PHE 75 3.637 46.525 58.747 1.00 55.73 N ATOM 71 CA PHE 75 4.164 45.326 59.330 1.00 55.73 C ATOM 72 CB PHE 75 4.566 45.481 60.806 1.00 55.73 C ATOM 73 CG PHE 75 5.672 46.472 60.853 1.00 55.73 C ATOM 74 CD1 PHE 75 5.413 47.821 60.790 1.00 55.73 C ATOM 75 CD2 PHE 75 6.971 46.045 60.966 1.00 55.73 C ATOM 76 CE1 PHE 75 6.440 48.735 60.832 1.00 55.73 C ATOM 77 CE2 PHE 75 8.004 46.950 61.011 1.00 55.73 C ATOM 78 CZ PHE 75 7.738 48.297 60.947 1.00 55.73 C ATOM 79 C PHE 75 3.117 44.267 59.283 1.00 55.73 C ATOM 80 O PHE 75 1.920 44.539 59.254 1.00 55.73 O ATOM 81 N GLY 76 3.580 43.007 59.234 1.00 30.01 N ATOM 82 CA GLY 76 2.717 41.868 59.217 1.00 30.01 C ATOM 83 C GLY 76 2.000 41.748 60.528 1.00 30.01 C ATOM 84 O GLY 76 0.851 41.308 60.561 1.00 30.01 O ATOM 85 N ARG 77 2.657 42.092 61.657 1.00 90.62 N ATOM 86 CA ARG 77 1.981 41.835 62.894 1.00 90.62 C ATOM 87 CB ARG 77 2.513 40.569 63.588 1.00 90.62 C ATOM 88 CG ARG 77 2.419 39.336 62.674 1.00 90.62 C ATOM 89 CD ARG 77 2.594 37.986 63.377 1.00 90.62 C ATOM 90 NE ARG 77 3.948 37.961 63.995 1.00 90.62 N ATOM 91 CZ ARG 77 4.994 37.383 63.335 1.00 90.62 C ATOM 92 NH1 ARG 77 4.797 36.821 62.108 1.00 90.62 N ATOM 93 NH2 ARG 77 6.226 37.349 63.926 1.00 90.62 N ATOM 94 C ARG 77 2.103 43.013 63.811 1.00 90.62 C ATOM 95 O ARG 77 3.068 43.775 63.769 1.00 90.62 O ATOM 96 N LYS 78 1.082 43.163 64.674 1.00112.60 N ATOM 97 CA LYS 78 0.931 44.267 65.573 1.00112.60 C ATOM 98 CB LYS 78 -0.364 44.139 66.393 1.00112.60 C ATOM 99 CG LYS 78 -0.635 45.276 67.381 1.00112.60 C ATOM 100 CD LYS 78 -1.038 46.613 66.754 1.00112.60 C ATOM 101 CE LYS 78 -1.712 47.560 67.752 1.00112.60 C ATOM 102 NZ LYS 78 -1.879 48.903 67.157 1.00112.60 N ATOM 103 C LYS 78 2.078 44.318 66.536 1.00112.60 C ATOM 104 O LYS 78 2.613 45.389 66.808 1.00112.60 O ATOM 105 N GLY 79 2.501 43.158 67.070 1.00 13.68 N ATOM 106 CA GLY 79 3.536 43.158 68.067 1.00 13.68 C ATOM 107 C GLY 79 4.781 43.739 67.480 1.00 13.68 C ATOM 108 O GLY 79 5.496 44.499 68.133 1.00 13.68 O ATOM 109 N ASP 80 5.067 43.380 66.219 1.00 29.45 N ATOM 110 CA ASP 80 6.235 43.839 65.530 1.00 29.45 C ATOM 111 CB ASP 80 6.366 43.223 64.131 1.00 29.45 C ATOM 112 CG ASP 80 6.717 41.759 64.313 1.00 29.45 C ATOM 113 OD1 ASP 80 6.406 41.210 65.404 1.00 29.45 O ATOM 114 OD2 ASP 80 7.306 41.170 63.368 1.00 29.45 O ATOM 115 C ASP 80 6.150 45.318 65.351 1.00 29.45 C ATOM 116 O ASP 80 7.156 46.020 65.446 1.00 29.45 O ATOM 117 N LEU 81 4.932 45.823 65.076 1.00 95.83 N ATOM 118 CA LEU 81 4.745 47.228 64.854 1.00 95.83 C ATOM 119 CB LEU 81 3.274 47.576 64.524 0.50 95.83 C ATOM 120 CG LEU 81 3.013 49.022 64.039 0.50 95.83 C ATOM 121 CD1 LEU 81 3.377 50.073 65.100 0.50 95.83 C ATOM 122 CD2 LEU 81 3.686 49.291 62.682 0.50 95.83 C ATOM 123 C LEU 81 5.109 47.931 66.125 1.00 95.83 C ATOM 124 O LEU 81 5.773 48.970 66.107 1.00 95.83 O ATOM 125 N LYS 82 4.686 47.360 67.269 1.00127.73 N ATOM 126 CA LYS 82 4.875 47.984 68.547 1.00127.73 C ATOM 127 CB LYS 82 4.270 47.175 69.707 1.00127.73 C ATOM 128 CG LYS 82 4.169 47.956 71.020 1.00127.73 C ATOM 129 CD LYS 82 3.079 49.033 71.030 1.00127.73 C ATOM 130 CE LYS 82 1.659 48.469 70.952 1.00127.73 C ATOM 131 NZ LYS 82 0.680 49.520 71.311 1.00127.73 N ATOM 132 C LYS 82 6.334 48.132 68.835 1.00127.73 C ATOM 133 O LYS 82 6.774 49.201 69.250 1.00127.73 O ATOM 134 N ILE 83 7.135 47.073 68.622 1.00 80.59 N ATOM 135 CA ILE 83 8.538 47.183 68.907 1.00 80.59 C ATOM 136 CB ILE 83 9.299 45.898 68.743 1.00 80.59 C ATOM 137 CG1 ILE 83 9.272 45.412 67.284 1.00 80.59 C ATOM 138 CG2 ILE 83 8.712 44.890 69.743 1.00 80.59 C ATOM 139 CD1 ILE 83 10.243 44.262 67.014 1.00 80.59 C ATOM 140 C ILE 83 9.119 48.191 67.973 1.00 80.59 C ATOM 141 O ILE 83 9.985 48.978 68.351 1.00 80.59 O ATOM 142 N HIS 84 8.663 48.194 66.710 1.00 37.93 N ATOM 143 CA HIS 84 9.211 49.111 65.755 1.00 37.93 C ATOM 144 ND1 HIS 84 10.227 49.776 62.626 1.00 37.93 N ATOM 145 CG HIS 84 9.073 49.966 63.357 1.00 37.93 C ATOM 146 CB HIS 84 8.537 48.998 64.372 1.00 37.93 C ATOM 147 NE2 HIS 84 9.392 51.739 61.994 1.00 37.93 N ATOM 148 CD2 HIS 84 8.577 51.169 62.960 1.00 37.93 C ATOM 149 CE1 HIS 84 10.367 50.866 61.829 1.00 37.93 C ATOM 150 C HIS 84 9.006 50.512 66.249 1.00 37.93 C ATOM 151 O HIS 84 9.946 51.302 66.273 1.00 37.93 O ATOM 152 N MET 85 7.781 50.858 66.687 1.00115.37 N ATOM 153 CA MET 85 7.511 52.200 67.136 1.00115.37 C ATOM 154 CB MET 85 6.021 52.421 67.460 1.00115.37 C ATOM 155 CG MET 85 5.550 53.849 67.802 1.00115.37 C ATOM 156 SD MET 85 6.038 54.563 69.412 1.00115.37 S ATOM 157 CE MET 85 7.526 55.442 68.850 1.00115.37 C ATOM 158 C MET 85 8.274 52.422 68.431 1.00115.37 C ATOM 159 O MET 85 9.232 53.241 68.450 1.00115.37 O ATOM 160 OXT MET 85 7.881 51.770 69.434 1.00115.37 O