EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:02:14 REMARK 6 MODELLER OBJECTIVE FUNCTION: 85.1196 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 54.545 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1322.59460 REMARK 6 GA341 score: 0.99988 REMARK 6 Normalized DOPE score: -0.24846 REMARK 6 TEMPLATE: 2i13A02 79:A - 100:A MODELS 1: - 22: AT 54.5% ATOM 1 N THR 67 -3.246 25.746 54.652 1.00 86.51 N ATOM 2 CA THR 67 -4.469 26.103 53.896 1.00 86.51 C ATOM 3 CB THR 67 -5.692 25.549 54.552 1.00 86.51 C ATOM 4 OG1 THR 67 -6.793 25.658 53.662 1.00 86.51 O ATOM 5 CG2 THR 67 -5.959 26.358 55.832 1.00 86.51 C ATOM 6 C THR 67 -4.631 27.584 53.811 1.00 86.51 C ATOM 7 O THR 67 -3.996 28.335 54.552 1.00 86.51 O ATOM 8 N CYS 68 -5.476 28.040 52.866 1.00 40.88 N ATOM 9 CA CYS 68 -5.684 29.450 52.697 1.00 40.88 C ATOM 10 CB CYS 68 -6.312 29.812 51.338 1.00 40.88 C ATOM 11 SG CYS 68 -6.417 31.604 51.047 1.00 40.88 S ATOM 12 C CYS 68 -6.606 29.883 53.785 1.00 40.88 C ATOM 13 O CYS 68 -7.671 29.302 53.991 1.00 40.88 O ATOM 14 N THR 69 -6.211 30.928 54.527 1.00 43.20 N ATOM 15 CA THR 69 -7.006 31.356 55.633 1.00 43.20 C ATOM 16 CB THR 69 -6.348 32.441 56.424 1.00 43.20 C ATOM 17 OG1 THR 69 -5.079 32.007 56.893 1.00 43.20 O ATOM 18 CG2 THR 69 -7.263 32.765 57.618 1.00 43.20 C ATOM 19 C THR 69 -8.319 31.887 55.149 1.00 43.20 C ATOM 20 O THR 69 -9.367 31.587 55.723 1.00 43.20 O ATOM 21 N GLN 70 -8.308 32.724 54.095 1.00 76.38 N ATOM 22 CA GLN 70 -9.568 33.308 53.750 1.00 76.38 C ATOM 23 CB GLN 70 -9.457 34.492 52.780 1.00 76.38 C ATOM 24 CG GLN 70 -10.794 35.226 52.653 1.00 76.38 C ATOM 25 CD GLN 70 -10.573 36.553 51.947 1.00 76.38 C ATOM 26 OE1 GLN 70 -9.562 36.756 51.278 1.00 76.38 O ATOM 27 NE2 GLN 70 -11.547 37.488 52.093 1.00 76.38 N ATOM 28 C GLN 70 -10.538 32.325 53.165 1.00 76.38 C ATOM 29 O GLN 70 -11.617 32.128 53.723 1.00 76.38 O ATOM 30 N CYS 71 -10.181 31.677 52.034 1.00 56.90 N ATOM 31 CA CYS 71 -11.072 30.760 51.370 1.00 56.90 C ATOM 32 CB CYS 71 -10.724 30.540 49.889 1.00 56.90 C ATOM 33 SG CYS 71 -9.021 29.978 49.637 1.00 56.90 S ATOM 34 C CYS 71 -11.168 29.438 52.071 1.00 56.90 C ATOM 35 O CYS 71 -12.247 28.857 52.155 1.00 56.90 O ATOM 36 N GLY 72 -10.045 28.920 52.605 1.00 28.90 N ATOM 37 CA GLY 72 -10.090 27.646 53.264 1.00 28.90 C ATOM 38 C GLY 72 -9.607 26.575 52.332 1.00 28.90 C ATOM 39 O GLY 72 -9.512 25.414 52.725 1.00 28.90 O ATOM 40 N LYS 73 -9.281 26.920 51.069 1.00156.95 N ATOM 41 CA LYS 73 -8.825 25.892 50.182 1.00156.95 C ATOM 42 CB LYS 73 -8.815 26.288 48.698 1.00156.95 C ATOM 43 CG LYS 73 -7.868 27.429 48.355 1.00156.95 C ATOM 44 CD LYS 73 -7.642 27.588 46.851 1.00156.95 C ATOM 45 CE LYS 73 -8.727 26.961 45.973 1.00156.95 C ATOM 46 NZ LYS 73 -9.929 27.822 45.962 1.00156.95 N ATOM 47 C LYS 73 -7.444 25.491 50.591 1.00156.95 C ATOM 48 O LYS 73 -6.647 26.308 51.051 1.00156.95 O ATOM 49 N SER 74 -7.129 24.191 50.433 1.00 88.55 N ATOM 50 CA SER 74 -5.847 23.706 50.847 1.00 88.55 C ATOM 51 CB SER 74 -5.937 22.464 51.745 1.00 88.55 C ATOM 52 OG SER 74 -4.672 22.196 52.326 1.00 88.55 O ATOM 53 C SER 74 -5.097 23.333 49.611 1.00 88.55 C ATOM 54 O SER 74 -5.697 23.098 48.564 1.00 88.55 O ATOM 55 N PHE 75 -3.750 23.289 49.699 1.00154.10 N ATOM 56 CA PHE 75 -2.952 22.990 48.543 1.00154.10 C ATOM 57 CB PHE 75 -2.142 24.193 48.035 1.00154.10 C ATOM 58 CG PHE 75 -3.080 25.177 47.443 1.00154.10 C ATOM 59 CD1 PHE 75 -3.642 26.160 48.226 1.00154.10 C ATOM 60 CD2 PHE 75 -3.388 25.105 46.105 1.00154.10 C ATOM 61 CE1 PHE 75 -4.505 27.072 47.669 1.00154.10 C ATOM 62 CE2 PHE 75 -4.252 26.014 45.544 1.00154.10 C ATOM 63 CZ PHE 75 -4.809 26.991 46.332 1.00154.10 C ATOM 64 C PHE 75 -1.944 21.942 48.885 1.00154.10 C ATOM 65 O PHE 75 -1.619 21.712 50.048 1.00154.10 O ATOM 66 N SER 76 -1.442 21.268 47.832 1.00 68.69 N ATOM 67 CA SER 76 -0.454 20.242 47.944 1.00 68.69 C ATOM 68 CB SER 76 -0.156 19.574 46.591 1.00 68.69 C ATOM 69 OG SER 76 0.843 18.574 46.734 1.00 68.69 O ATOM 70 C SER 76 0.820 20.847 48.436 1.00 68.69 C ATOM 71 O SER 76 1.503 20.254 49.269 1.00 68.69 O ATOM 72 N GLN 77 1.183 22.050 47.946 1.00 46.10 N ATOM 73 CA GLN 77 2.449 22.581 48.360 1.00 46.10 C ATOM 74 CB GLN 77 3.530 22.528 47.271 1.00 46.10 C ATOM 75 CG GLN 77 3.939 21.104 46.895 1.00 46.10 C ATOM 76 CD GLN 77 5.062 21.197 45.870 1.00 46.10 C ATOM 77 OE1 GLN 77 5.001 21.991 44.933 1.00 46.10 O ATOM 78 NE2 GLN 77 6.131 20.376 46.063 1.00 46.10 N ATOM 79 C GLN 77 2.331 23.997 48.815 1.00 46.10 C ATOM 80 O GLN 77 1.394 24.720 48.471 1.00 46.10 O ATOM 81 N SER 78 3.329 24.413 49.619 1.00 65.00 N ATOM 82 CA SER 78 3.382 25.709 50.225 1.00 65.00 C ATOM 83 CB SER 78 4.583 25.861 51.174 1.00 65.00 C ATOM 84 OG SER 78 4.586 27.156 51.754 1.00 65.00 O ATOM 85 C SER 78 3.513 26.761 49.171 1.00 65.00 C ATOM 86 O SER 78 2.891 27.817 49.266 1.00 65.00 O ATOM 87 N SER 79 4.316 26.493 48.126 1.00 27.21 N ATOM 88 CA SER 79 4.573 27.488 47.124 1.00 27.21 C ATOM 89 CB SER 79 5.524 26.988 46.020 1.00 27.21 C ATOM 90 OG SER 79 4.911 25.941 45.281 1.00 27.21 O ATOM 91 C SER 79 3.292 27.877 46.461 1.00 27.21 C ATOM 92 O SER 79 3.035 29.062 46.258 1.00 27.21 O ATOM 93 N SER 80 2.449 26.887 46.112 1.00 66.55 N ATOM 94 CA SER 80 1.225 27.166 45.416 1.00 66.55 C ATOM 95 CB SER 80 0.449 25.895 45.030 1.00 66.55 C ATOM 96 OG SER 80 0.030 25.207 46.199 1.00 66.55 O ATOM 97 C SER 80 0.332 27.976 46.297 1.00 66.55 C ATOM 98 O SER 80 -0.336 28.901 45.839 1.00 66.55 O ATOM 99 N LEU 81 0.308 27.654 47.600 1.00110.19 N ATOM 100 CA LEU 81 -0.532 28.353 48.530 1.00110.19 C ATOM 101 CB LEU 81 -0.425 27.742 49.940 1.00110.19 C ATOM 102 CG LEU 81 -1.227 28.427 51.063 1.00110.19 C ATOM 103 CD1 LEU 81 -0.581 29.751 51.505 1.00110.19 C ATOM 104 CD2 LEU 81 -2.705 28.592 50.684 1.00110.19 C ATOM 105 C LEU 81 -0.114 29.791 48.581 1.00110.19 C ATOM 106 O LEU 81 -0.952 30.691 48.595 1.00110.19 O ATOM 107 N ASN 82 1.207 30.046 48.572 1.00 76.71 N ATOM 108 CA ASN 82 1.711 31.385 48.688 1.00 76.71 C ATOM 109 CB ASN 82 3.251 31.427 48.645 1.00 76.71 C ATOM 110 CG ASN 82 3.717 32.813 49.079 1.00 76.71 C ATOM 111 OD1 ASN 82 3.838 33.092 50.271 1.00 76.71 O ATOM 112 ND2 ASN 82 3.990 33.705 48.088 1.00 76.71 N ATOM 113 C ASN 82 1.198 32.203 47.550 1.00 76.71 C ATOM 114 O ASN 82 0.760 33.337 47.740 1.00 76.71 O ATOM 115 N LEU 83 1.232 31.632 46.335 1.00 79.14 N ATOM 116 CA LEU 83 0.814 32.350 45.173 1.00 79.14 C ATOM 117 CB LEU 83 1.051 31.530 43.888 1.00 79.14 C ATOM 118 CG LEU 83 0.831 32.275 42.553 1.00 79.14 C ATOM 119 CD1 LEU 83 -0.622 32.739 42.360 1.00 79.14 C ATOM 120 CD2 LEU 83 1.860 33.399 42.380 1.00 79.14 C ATOM 121 C LEU 83 -0.654 32.626 45.294 1.00 79.14 C ATOM 122 O LEU 83 -1.115 33.715 44.955 1.00 79.14 O ATOM 123 N HIS 84 -1.432 31.639 45.780 1.00 55.93 N ATOM 124 CA HIS 84 -2.864 31.762 45.847 1.00 55.93 C ATOM 125 ND1 HIS 84 -5.807 30.575 45.197 1.00 55.93 N ATOM 126 CG HIS 84 -5.052 30.580 46.348 1.00 55.93 C ATOM 127 CB HIS 84 -3.552 30.488 46.361 1.00 55.93 C ATOM 128 NE2 HIS 84 -7.234 30.768 46.891 1.00 55.93 N ATOM 129 CD2 HIS 84 -5.941 30.694 47.374 1.00 55.93 C ATOM 130 CE1 HIS 84 -7.103 30.692 45.579 1.00 55.93 C ATOM 131 C HIS 84 -3.248 32.866 46.773 1.00 55.93 C ATOM 132 O HIS 84 -4.153 33.640 46.476 1.00 55.93 O ATOM 133 N MET 85 -2.560 32.986 47.917 1.00 43.82 N ATOM 134 CA MET 85 -2.908 33.987 48.884 1.00 43.82 C ATOM 135 CB MET 85 -2.040 33.934 50.150 1.00 43.82 C ATOM 136 CG MET 85 -2.424 32.791 51.097 1.00 43.82 C ATOM 137 SD MET 85 -1.301 32.571 52.508 1.00 43.82 S ATOM 138 CE MET 85 -1.647 34.186 53.268 1.00 43.82 C ATOM 139 C MET 85 -2.750 35.341 48.277 1.00 43.82 C ATOM 140 O MET 85 -3.503 36.262 48.587 1.00 43.82 O ATOM 141 N ARG 86 -1.772 35.492 47.374 1.00 62.00 N ATOM 142 CA ARG 86 -1.493 36.771 46.800 1.00 62.00 C ATOM 143 CB ARG 86 -0.396 36.696 45.730 1.00 62.00 C ATOM 144 CG ARG 86 0.959 36.311 46.315 1.00 62.00 C ATOM 145 CD ARG 86 1.961 37.460 46.313 1.00 62.00 C ATOM 146 NE ARG 86 2.202 37.769 44.876 1.00 62.00 N ATOM 147 CZ ARG 86 2.987 36.929 44.143 1.00 62.00 C ATOM 148 NH1 ARG 86 3.562 35.852 44.753 1.00 62.00 N ATOM 149 NH2 ARG 86 3.189 37.151 42.810 1.00 62.00 N ATOM 150 C ARG 86 -2.729 37.298 46.142 1.00 62.00 C ATOM 151 O ARG 86 -2.995 38.497 46.203 1.00 62.00 O ATOM 152 N ILE 87 -3.530 36.431 45.494 1.00 77.54 N ATOM 153 CA ILE 87 -4.675 36.952 44.804 1.00 77.54 C ATOM 154 CB ILE 87 -5.491 35.916 44.077 1.00 77.54 C ATOM 155 CG1 ILE 87 -6.548 36.620 43.213 1.00 77.54 C ATOM 156 CG2 ILE 87 -6.118 34.939 45.085 1.00 77.54 C ATOM 157 CD1 ILE 87 -7.267 35.684 42.245 1.00 77.54 C ATOM 158 C ILE 87 -5.570 37.630 45.793 1.00 77.54 C ATOM 159 O ILE 87 -6.058 38.731 45.543 1.00 77.54 O ATOM 160 N HIS 88 -5.797 37.008 46.961 1.00 23.18 N ATOM 161 CA HIS 88 -6.662 37.611 47.924 1.00 23.18 C ATOM 162 ND1 HIS 88 -8.955 35.320 48.462 1.00 23.18 N ATOM 163 CG HIS 88 -7.616 35.419 48.771 1.00 23.18 C ATOM 164 CB HIS 88 -6.932 36.705 49.140 1.00 23.18 C ATOM 165 NE2 HIS 88 -8.104 33.275 48.256 1.00 23.18 N ATOM 166 CD2 HIS 88 -7.113 34.159 48.642 1.00 23.18 C ATOM 167 CE1 HIS 88 -9.192 34.017 48.161 1.00 23.18 C ATOM 168 C HIS 88 -5.976 38.877 48.422 1.00 23.18 C ATOM 169 O HIS 88 -6.147 39.946 47.777 1.00 23.18 O ATOM 170 OXT HIS 88 -5.285 38.793 49.472 1.00 23.18 O