EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:02:13 REMARK 6 MODELLER OBJECTIVE FUNCTION: 84.9888 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 41.667 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1462.18469 REMARK 6 GA341 score: 0.78093 REMARK 6 Normalized DOPE score: -0.66985 REMARK 6 TEMPLATE: 1llmC01 101:C - 124:C MODELS 1: - 24: AT 41.7% ATOM 1 N GLU 91 0.294 47.858 67.136 1.00 53.32 N ATOM 2 CA GLU 91 -0.398 48.776 66.207 1.00 53.32 C ATOM 3 CB GLU 91 -0.583 50.138 66.884 1.00 53.32 C ATOM 4 CG GLU 91 -1.494 50.045 68.111 1.00 53.32 C ATOM 5 CD GLU 91 -1.583 51.426 68.736 1.00 53.32 C ATOM 6 OE1 GLU 91 -2.008 52.376 68.021 1.00 53.32 O ATOM 7 OE2 GLU 91 -1.218 51.554 69.933 1.00 53.32 O ATOM 8 C GLU 91 0.406 48.926 64.961 1.00 53.32 C ATOM 9 O GLU 91 1.444 48.284 64.812 1.00 53.32 O ATOM 10 N LYS 92 -0.069 49.750 64.008 1.00 80.61 N ATOM 11 CA LYS 92 0.680 49.907 62.795 1.00 80.61 C ATOM 12 CB LYS 92 -0.111 49.409 61.571 1.00 80.61 C ATOM 13 CG LYS 92 -0.558 47.951 61.731 1.00 80.61 C ATOM 14 CD LYS 92 -1.655 47.514 60.756 1.00 80.61 C ATOM 15 CE LYS 92 -1.152 46.604 59.633 1.00 80.61 C ATOM 16 NZ LYS 92 -2.303 46.029 58.896 1.00 80.61 N ATOM 17 C LYS 92 0.906 51.378 62.640 1.00 80.61 C ATOM 18 O LYS 92 0.070 52.103 62.106 1.00 80.61 O ATOM 19 N PRO 93 2.021 51.824 63.137 1.00 83.90 N ATOM 20 CA PRO 93 2.365 53.222 63.115 1.00 83.90 C ATOM 21 CD PRO 93 2.687 51.105 64.210 1.00 83.90 C ATOM 22 CB PRO 93 3.411 53.408 64.221 1.00 83.90 C ATOM 23 CG PRO 93 3.894 51.987 64.559 1.00 83.90 C ATOM 24 C PRO 93 2.783 53.812 61.798 1.00 83.90 C ATOM 25 O PRO 93 2.723 55.033 61.669 1.00 83.90 O ATOM 26 N PHE 94 3.214 53.009 60.806 1.00114.92 N ATOM 27 CA PHE 94 3.739 53.645 59.631 1.00114.92 C ATOM 28 CB PHE 94 5.115 53.089 59.232 1.00114.92 C ATOM 29 CG PHE 94 5.961 53.190 60.453 1.00114.92 C ATOM 30 CD1 PHE 94 6.624 54.354 60.769 1.00114.92 C ATOM 31 CD2 PHE 94 6.076 52.109 61.297 1.00114.92 C ATOM 32 CE1 PHE 94 7.392 54.433 61.908 1.00114.92 C ATOM 33 CE2 PHE 94 6.844 52.181 62.435 1.00114.92 C ATOM 34 CZ PHE 94 7.510 53.343 62.738 1.00114.92 C ATOM 35 C PHE 94 2.804 53.392 58.498 1.00114.92 C ATOM 36 O PHE 94 2.394 52.258 58.265 1.00114.92 O ATOM 37 N THR 95 2.449 54.447 57.740 1.00101.21 N ATOM 38 CA THR 95 1.494 54.251 56.688 1.00101.21 C ATOM 39 CB THR 95 0.273 55.114 56.831 0.50101.21 C ATOM 40 OG1 THR 95 -0.707 54.752 55.869 1.00101.21 O ATOM 41 CG2 THR 95 0.694 56.583 56.645 1.00101.21 C ATOM 42 C THR 95 2.100 54.600 55.367 1.00101.21 C ATOM 43 O THR 95 2.921 55.508 55.250 1.00101.21 O ATOM 44 N CYS 96 1.682 53.845 54.329 1.00 34.54 N ATOM 45 CA CYS 96 2.081 54.090 52.977 1.00 34.54 C ATOM 46 CB CYS 96 2.142 52.815 52.115 1.00 34.54 C ATOM 47 SG CYS 96 2.647 53.133 50.398 1.00 34.54 S ATOM 48 C CYS 96 1.019 54.974 52.407 1.00 34.54 C ATOM 49 O CYS 96 -0.176 54.713 52.552 1.00 34.54 O ATOM 50 N THR 97 1.445 56.065 51.757 1.00106.42 N ATOM 51 CA THR 97 0.534 57.038 51.236 1.00106.42 C ATOM 52 CB THR 97 1.244 58.246 50.702 1.00106.42 C ATOM 53 OG1 THR 97 0.313 59.269 50.385 1.00106.42 O ATOM 54 CG2 THR 97 2.033 57.837 49.451 1.00106.42 C ATOM 55 C THR 97 -0.299 56.470 50.125 1.00106.42 C ATOM 56 O THR 97 -1.473 56.818 50.001 1.00106.42 O ATOM 57 N GLN 98 0.293 55.624 49.256 1.00 72.85 N ATOM 58 CA GLN 98 -0.419 55.157 48.098 1.00 72.85 C ATOM 59 CB GLN 98 0.521 54.365 47.174 1.00 72.85 C ATOM 60 CG GLN 98 1.703 55.199 46.664 1.00 72.85 C ATOM 61 CD GLN 98 2.745 54.264 46.062 1.00 72.85 C ATOM 62 OE1 GLN 98 2.619 53.044 46.134 1.00 72.85 O ATOM 63 NE2 GLN 98 3.815 54.849 45.456 1.00 72.85 N ATOM 64 C GLN 98 -1.564 54.259 48.473 1.00 72.85 C ATOM 65 O GLN 98 -2.718 54.567 48.179 1.00 72.85 O ATOM 66 N CYS 99 -1.269 53.120 49.136 1.00 51.91 N ATOM 67 CA CYS 99 -2.280 52.177 49.549 1.00 51.91 C ATOM 68 CB CYS 99 -1.720 50.770 49.826 1.00 51.91 C ATOM 69 SG CYS 99 -0.423 50.759 51.099 1.00 51.91 S ATOM 70 C CYS 99 -3.007 52.655 50.772 1.00 51.91 C ATOM 71 O CYS 99 -4.211 52.454 50.912 1.00 51.91 O ATOM 72 N GLY 100 -2.276 53.289 51.709 1.00 20.20 N ATOM 73 CA GLY 100 -2.883 53.777 52.914 1.00 20.20 C ATOM 74 C GLY 100 -2.792 52.701 53.950 1.00 20.20 C ATOM 75 O GLY 100 -3.316 52.833 55.055 1.00 20.20 O ATOM 76 N LYS 101 -2.112 51.591 53.610 1.00107.48 N ATOM 77 CA LYS 101 -1.964 50.508 54.535 1.00107.48 C ATOM 78 CB LYS 101 -1.506 49.200 53.860 1.00107.48 C ATOM 79 CG LYS 101 -1.421 47.994 54.796 1.00107.48 C ATOM 80 CD LYS 101 -1.503 46.644 54.073 1.00107.48 C ATOM 81 CE LYS 101 -0.916 46.631 52.657 1.00107.48 C ATOM 82 NZ LYS 101 0.497 46.194 52.682 1.00107.48 N ATOM 83 C LYS 101 -0.968 50.919 55.574 1.00107.48 C ATOM 84 O LYS 101 -0.073 51.722 55.312 1.00107.48 O ATOM 85 N ARG 102 -1.124 50.378 56.799 1.00140.79 N ATOM 86 CA ARG 102 -0.275 50.722 57.906 1.00140.79 C ATOM 87 CB ARG 102 -1.089 51.124 59.151 1.00140.79 C ATOM 88 CG ARG 102 -1.732 52.506 58.999 1.00140.79 C ATOM 89 CD ARG 102 -3.160 52.614 59.544 1.00140.79 C ATOM 90 NE ARG 102 -3.164 52.432 61.022 1.00140.79 N ATOM 91 CZ ARG 102 -3.088 53.521 61.839 1.00140.79 C ATOM 92 NH1 ARG 102 -2.893 54.765 61.314 1.00140.79 N ATOM 93 NH2 ARG 102 -3.242 53.368 63.186 1.00140.79 N ATOM 94 C ARG 102 0.558 49.523 58.219 1.00140.79 C ATOM 95 O ARG 102 0.139 48.390 57.982 1.00140.79 O ATOM 96 N PHE 103 1.787 49.750 58.724 1.00 60.49 N ATOM 97 CA PHE 103 2.664 48.650 58.987 1.00 60.49 C ATOM 98 CB PHE 103 3.860 48.596 58.025 1.00 60.49 C ATOM 99 CG PHE 103 3.337 48.475 56.634 1.00 60.49 C ATOM 100 CD1 PHE 103 3.024 49.612 55.922 1.00 60.49 C ATOM 101 CD2 PHE 103 3.153 47.248 56.038 1.00 60.49 C ATOM 102 CE1 PHE 103 2.548 49.535 54.633 1.00 60.49 C ATOM 103 CE2 PHE 103 2.677 47.167 54.749 1.00 60.49 C ATOM 104 CZ PHE 103 2.369 48.309 54.043 1.00 60.49 C ATOM 105 C PHE 103 3.223 48.801 60.366 1.00 60.49 C ATOM 106 O PHE 103 3.356 49.906 60.888 1.00 60.49 O ATOM 107 N ASN 104 3.562 47.656 60.993 1.00 40.80 N ATOM 108 CA ASN 104 4.104 47.615 62.322 1.00 40.80 C ATOM 109 CB ASN 104 4.204 46.192 62.894 1.00 40.80 C ATOM 110 CG ASN 104 5.161 45.398 62.024 1.00 40.80 C ATOM 111 OD1 ASN 104 4.865 45.094 60.870 1.00 40.80 O ATOM 112 ND2 ASN 104 6.350 45.056 62.589 1.00 40.80 N ATOM 113 C ASN 104 5.476 48.221 62.352 1.00 40.80 C ATOM 114 O ASN 104 5.834 48.863 63.341 1.00 40.80 O ATOM 115 N GLN 105 6.304 48.026 61.301 1.00 52.48 N ATOM 116 CA GLN 105 7.620 48.605 61.368 1.00 52.48 C ATOM 117 CB GLN 105 8.771 47.594 61.558 1.00 52.48 C ATOM 118 CG GLN 105 8.768 46.969 62.962 1.00 52.48 C ATOM 119 CD GLN 105 10.086 46.241 63.205 1.00 52.48 C ATOM 120 OE1 GLN 105 10.690 45.687 62.289 1.00 52.48 O ATOM 121 NE2 GLN 105 10.549 46.253 64.484 1.00 52.48 N ATOM 122 C GLN 105 7.901 49.414 60.144 1.00 52.48 C ATOM 123 O GLN 105 7.375 49.162 59.059 1.00 52.48 O ATOM 124 N SER 106 8.759 50.435 60.325 1.00 32.42 N ATOM 125 CA SER 106 9.133 51.349 59.290 1.00 32.42 C ATOM 126 CB SER 106 10.000 52.516 59.797 1.00 32.42 C ATOM 127 OG SER 106 11.239 52.021 60.283 1.00 32.42 O ATOM 128 C SER 106 9.920 50.625 58.243 1.00 32.42 C ATOM 129 O SER 106 9.839 50.969 57.065 1.00 32.42 O ATOM 130 N SER 107 10.710 49.604 58.636 1.00 28.85 N ATOM 131 CA SER 107 11.530 48.907 57.680 1.00 28.85 C ATOM 132 CB SER 107 12.396 47.795 58.311 1.00 28.85 C ATOM 133 OG SER 107 11.584 46.730 58.785 1.00 28.85 O ATOM 134 C SER 107 10.631 48.271 56.667 1.00 28.85 C ATOM 135 O SER 107 10.899 48.313 55.468 1.00 28.85 O ATOM 136 N HIS 108 9.520 47.679 57.136 1.00 36.15 N ATOM 137 CA HIS 108 8.583 47.025 56.274 1.00 36.15 C ATOM 138 ND1 HIS 108 8.222 43.953 57.397 1.00 36.15 N ATOM 139 CG HIS 108 7.957 45.206 57.899 1.00 36.15 C ATOM 140 CB HIS 108 7.453 46.340 57.059 1.00 36.15 C ATOM 141 NE2 HIS 108 8.697 43.878 59.568 1.00 36.15 N ATOM 142 CD2 HIS 108 8.252 45.143 59.227 1.00 36.15 C ATOM 143 CE1 HIS 108 8.661 43.198 58.436 1.00 36.15 C ATOM 144 C HIS 108 7.963 48.048 55.378 1.00 36.15 C ATOM 145 O HIS 108 7.744 47.795 54.196 1.00 36.15 O ATOM 146 N LEU 109 7.658 49.241 55.920 1.00 39.13 N ATOM 147 CA LEU 109 7.037 50.258 55.124 1.00 39.13 C ATOM 148 CB LEU 109 6.743 51.543 55.912 0.50 39.13 C ATOM 149 CG LEU 109 6.187 52.684 55.037 0.50 39.13 C ATOM 150 CD1 LEU 109 4.856 52.302 54.372 0.50 39.13 C ATOM 151 CD2 LEU 109 6.100 53.997 55.832 0.50 39.13 C ATOM 152 C LEU 109 7.955 50.634 54.007 1.00 39.13 C ATOM 153 O LEU 109 7.517 50.811 52.871 1.00 39.13 O ATOM 154 N ASN 110 9.263 50.750 54.300 1.00 35.72 N ATOM 155 CA ASN 110 10.204 51.179 53.306 1.00 35.72 C ATOM 156 CB ASN 110 11.651 51.179 53.833 1.00 35.72 C ATOM 157 CG ASN 110 11.744 52.168 54.985 1.00 35.72 C ATOM 158 OD1 ASN 110 10.945 53.096 55.089 1.00 35.72 O ATOM 159 ND2 ASN 110 12.745 51.965 55.882 1.00 35.72 N ATOM 160 C ASN 110 10.184 50.199 52.180 1.00 35.72 C ATOM 161 O ASN 110 10.067 50.572 51.014 1.00 35.72 O ATOM 162 N LEU 111 10.263 48.901 52.516 1.00113.12 N ATOM 163 CA LEU 111 10.367 47.880 51.519 1.00113.12 C ATOM 164 CB LEU 111 10.481 46.481 52.155 1.00113.12 C ATOM 165 CG LEU 111 10.960 45.367 51.200 1.00113.12 C ATOM 166 CD1 LEU 111 10.047 45.202 49.978 1.00113.12 C ATOM 167 CD2 LEU 111 12.442 45.548 50.835 1.00113.12 C ATOM 168 C LEU 111 9.112 47.907 50.703 1.00113.12 C ATOM 169 O LEU 111 9.151 47.812 49.477 1.00113.12 O ATOM 170 N HIS 112 7.955 48.065 51.381 1.00 51.39 N ATOM 171 CA HIS 112 6.674 48.022 50.733 1.00 51.39 C ATOM 172 ND1 HIS 112 3.342 47.305 50.776 1.00 51.39 N ATOM 173 CG HIS 112 4.174 48.375 51.023 1.00 51.39 C ATOM 174 CB HIS 112 5.506 48.276 51.705 1.00 51.39 C ATOM 175 NE2 HIS 112 2.309 49.112 49.989 1.00 51.39 N ATOM 176 CD2 HIS 112 3.528 49.469 50.536 1.00 51.39 C ATOM 177 CE1 HIS 112 2.242 47.803 50.157 1.00 51.39 C ATOM 178 C HIS 112 6.587 49.082 49.687 1.00 51.39 C ATOM 179 O HIS 112 6.225 48.801 48.547 1.00 51.39 O ATOM 180 N MET 113 6.942 50.328 50.026 1.00 68.31 N ATOM 181 CA MET 113 6.769 51.365 49.054 1.00 68.31 C ATOM 182 CB MET 113 7.148 52.749 49.590 1.00 68.31 C ATOM 183 CG MET 113 6.146 53.279 50.617 1.00 68.31 C ATOM 184 SD MET 113 6.644 54.829 51.420 1.00 68.31 S ATOM 185 CE MET 113 7.742 54.019 52.619 1.00 68.31 C ATOM 186 C MET 113 7.622 51.066 47.871 1.00 68.31 C ATOM 187 O MET 113 7.192 51.223 46.729 1.00 68.31 O ATOM 188 N LYS 114 8.861 50.613 48.124 1.00 86.68 N ATOM 189 CA LYS 114 9.769 50.294 47.065 1.00 86.68 C ATOM 190 CB LYS 114 11.168 49.947 47.594 1.00 86.68 C ATOM 191 CG LYS 114 12.205 49.655 46.510 1.00 86.68 C ATOM 192 CD LYS 114 13.614 49.496 47.084 1.00 86.68 C ATOM 193 CE LYS 114 13.761 48.269 47.991 1.00 86.68 C ATOM 194 NZ LYS 114 15.131 48.200 48.547 1.00 86.68 N ATOM 195 C LYS 114 9.240 49.058 46.343 1.00 86.68 C ATOM 196 O LYS 114 8.435 49.226 45.391 1.00 86.68 O ATOM 197 OXT LYS 114 9.652 47.926 46.726 1.00 86.68 O