EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:04:56 REMARK 6 MODELLER OBJECTIVE FUNCTION: 87.0401 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 50.000 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1567.34229 REMARK 6 GA341 score: 0.99991 REMARK 6 Normalized DOPE score: -0.35287 REMARK 6 TEMPLATE: 2i13A02 77:A - 100:A MODELS 1: - 24: AT 50.0% ATOM 1 N PRO 84 -7.810 40.746 53.402 1.00 64.12 N ATOM 2 CA PRO 84 -8.881 41.742 53.131 1.00 64.12 C ATOM 3 CD PRO 84 -7.535 39.957 52.150 1.00 64.12 C ATOM 4 CB PRO 84 -9.111 41.716 51.620 1.00 64.12 C ATOM 5 CG PRO 84 -8.674 40.314 51.184 1.00 64.12 C ATOM 6 C PRO 84 -10.076 41.286 53.907 1.00 64.12 C ATOM 7 O PRO 84 -11.108 41.953 53.858 1.00 64.12 O ATOM 8 N PHE 85 -9.962 40.160 54.637 1.00 49.27 N ATOM 9 CA PHE 85 -11.088 39.691 55.388 1.00 49.27 C ATOM 10 CB PHE 85 -11.179 38.158 55.444 1.00 49.27 C ATOM 11 CG PHE 85 -11.576 37.709 54.079 1.00 49.27 C ATOM 12 CD1 PHE 85 -12.907 37.661 53.735 1.00 49.27 C ATOM 13 CD2 PHE 85 -10.631 37.343 53.146 1.00 49.27 C ATOM 14 CE1 PHE 85 -13.294 37.254 52.483 1.00 49.27 C ATOM 15 CE2 PHE 85 -11.017 36.934 51.887 1.00 49.27 C ATOM 16 CZ PHE 85 -12.351 36.883 51.556 1.00 49.27 C ATOM 17 C PHE 85 -10.966 40.219 56.778 1.00 49.27 C ATOM 18 O PHE 85 -10.041 39.878 57.514 1.00 49.27 O ATOM 19 N THR 86 -11.936 41.064 57.176 1.00 99.65 N ATOM 20 CA THR 86 -11.875 41.711 58.453 1.00 99.65 C ATOM 21 CB THR 86 -12.062 43.196 58.360 1.00 99.65 C ATOM 22 OG1 THR 86 -11.875 43.802 59.631 1.00 99.65 O ATOM 23 CG2 THR 86 -13.483 43.471 57.841 1.00 99.65 C ATOM 24 C THR 86 -12.983 41.199 59.311 1.00 99.65 C ATOM 25 O THR 86 -14.087 40.933 58.838 1.00 99.65 O ATOM 26 N CYS 87 -12.687 41.027 60.614 1.00 39.11 N ATOM 27 CA CYS 87 -13.681 40.603 61.553 1.00 39.11 C ATOM 28 CB CYS 87 -13.090 40.035 62.856 1.00 39.11 C ATOM 29 SG CYS 87 -14.377 39.516 64.026 1.00 39.11 S ATOM 30 C CYS 87 -14.498 41.805 61.910 1.00 39.11 C ATOM 31 O CYS 87 -13.968 42.860 62.254 1.00 39.11 O ATOM 32 N THR 88 -15.833 41.673 61.840 1.00104.20 N ATOM 33 CA THR 88 -16.649 42.810 62.131 1.00104.20 C ATOM 34 CB THR 88 -18.107 42.590 61.840 1.00104.20 C ATOM 35 OG1 THR 88 -18.812 43.819 61.922 1.00104.20 O ATOM 36 CG2 THR 88 -18.676 41.584 62.853 1.00104.20 C ATOM 37 C THR 88 -16.503 43.170 63.575 1.00104.20 C ATOM 38 O THR 88 -16.477 44.350 63.924 1.00104.20 O ATOM 39 N GLN 89 -16.430 42.162 64.467 1.00115.10 N ATOM 40 CA GLN 89 -16.436 42.500 65.860 1.00115.10 C ATOM 41 CB GLN 89 -16.529 41.251 66.746 1.00115.10 C ATOM 42 CG GLN 89 -16.833 41.557 68.213 1.00115.10 C ATOM 43 CD GLN 89 -18.290 41.986 68.284 1.00115.10 C ATOM 44 OE1 GLN 89 -19.115 41.324 68.911 1.00115.10 O ATOM 45 NE2 GLN 89 -18.623 43.125 67.620 1.00115.10 N ATOM 46 C GLN 89 -15.204 43.249 66.285 1.00115.10 C ATOM 47 O GLN 89 -15.299 44.388 66.740 1.00115.10 O ATOM 48 N CYS 90 -14.018 42.614 66.163 1.00 66.12 N ATOM 49 CA CYS 90 -12.764 43.190 66.585 1.00 66.12 C ATOM 50 CB CYS 90 -11.701 42.123 66.883 1.00 66.12 C ATOM 51 SG CYS 90 -11.371 41.057 65.452 1.00 66.12 S ATOM 52 C CYS 90 -12.190 44.168 65.603 1.00 66.12 C ATOM 53 O CYS 90 -11.616 45.184 65.993 1.00 66.12 O ATOM 54 N GLY 91 -12.318 43.888 64.290 1.00 29.36 N ATOM 55 CA GLY 91 -11.702 44.746 63.317 1.00 29.36 C ATOM 56 C GLY 91 -10.392 44.133 62.900 1.00 29.36 C ATOM 57 O GLY 91 -9.645 44.714 62.114 1.00 29.36 O ATOM 58 N LYS 92 -10.075 42.933 63.427 1.00121.83 N ATOM 59 CA LYS 92 -8.858 42.233 63.100 1.00121.83 C ATOM 60 CB LYS 92 -8.693 40.945 63.929 1.00121.83 C ATOM 61 CG LYS 92 -7.392 40.178 63.690 1.00121.83 C ATOM 62 CD LYS 92 -6.205 40.745 64.461 1.00121.83 C ATOM 63 CE LYS 92 -6.140 40.232 65.898 1.00121.83 C ATOM 64 NZ LYS 92 -4.972 40.818 66.589 1.00121.83 N ATOM 65 C LYS 92 -8.942 41.804 61.662 1.00121.83 C ATOM 66 O LYS 92 -10.001 41.387 61.193 1.00121.83 O ATOM 67 N SER 93 -7.811 41.877 60.923 1.00 88.80 N ATOM 68 CA SER 93 -7.846 41.526 59.528 1.00 88.80 C ATOM 69 CB SER 93 -7.304 42.643 58.620 1.00 88.80 C ATOM 70 OG SER 93 -7.400 42.254 57.260 1.00 88.80 O ATOM 71 C SER 93 -7.008 40.299 59.315 1.00 88.80 C ATOM 72 O SER 93 -6.012 40.091 60.005 1.00 88.80 O ATOM 73 N PHE 94 -7.408 39.443 58.345 1.00146.99 N ATOM 74 CA PHE 94 -6.709 38.207 58.112 1.00146.99 C ATOM 75 CB PHE 94 -7.521 36.973 58.541 1.00146.99 C ATOM 76 CG PHE 94 -7.631 36.985 60.027 1.00146.99 C ATOM 77 CD1 PHE 94 -8.657 37.660 60.646 1.00146.99 C ATOM 78 CD2 PHE 94 -6.703 36.326 60.801 1.00146.99 C ATOM 79 CE1 PHE 94 -8.759 37.676 62.017 1.00146.99 C ATOM 80 CE2 PHE 94 -6.800 36.337 62.172 1.00146.99 C ATOM 81 CZ PHE 94 -7.829 37.014 62.783 1.00146.99 C ATOM 82 C PHE 94 -6.429 38.042 56.652 1.00146.99 C ATOM 83 O PHE 94 -7.139 38.565 55.794 1.00146.99 O ATOM 84 N SER 95 -5.342 37.307 56.351 1.00 33.56 N ATOM 85 CA SER 95 -4.927 37.029 55.009 1.00 33.56 C ATOM 86 CB SER 95 -3.535 36.375 54.961 1.00 33.56 C ATOM 87 OG SER 95 -3.552 35.133 55.648 1.00 33.56 O ATOM 88 C SER 95 -5.909 36.097 54.368 1.00 33.56 C ATOM 89 O SER 95 -6.178 36.208 53.172 1.00 33.56 O ATOM 90 N GLN 96 -6.480 35.147 55.137 1.00 54.45 N ATOM 91 CA GLN 96 -7.356 34.211 54.489 1.00 54.45 C ATOM 92 CB GLN 96 -6.766 32.799 54.360 1.00 54.45 C ATOM 93 CG GLN 96 -5.561 32.736 53.419 1.00 54.45 C ATOM 94 CD GLN 96 -5.245 31.271 53.169 1.00 54.45 C ATOM 95 OE1 GLN 96 -4.506 30.932 52.247 1.00 54.45 O ATOM 96 NE2 GLN 96 -5.838 30.372 54.000 1.00 54.45 N ATOM 97 C GLN 96 -8.658 34.100 55.217 1.00 54.45 C ATOM 98 O GLN 96 -8.750 34.321 56.424 1.00 54.45 O ATOM 99 N SER 97 -9.707 33.732 54.455 1.00 64.69 N ATOM 100 CA SER 97 -11.053 33.623 54.931 1.00 64.69 C ATOM 101 CB SER 97 -12.042 33.304 53.797 1.00 64.69 C ATOM 102 OG SER 97 -13.361 33.209 54.311 1.00 64.69 O ATOM 103 C SER 97 -11.155 32.531 55.953 1.00 64.69 C ATOM 104 O SER 97 -11.876 32.667 56.939 1.00 64.69 O ATOM 105 N SER 98 -10.427 31.418 55.751 1.00 27.51 N ATOM 106 CA SER 98 -10.515 30.300 56.650 1.00 27.51 C ATOM 107 CB SER 98 -9.617 29.124 56.224 1.00 27.51 C ATOM 108 OG SER 98 -8.247 29.486 56.331 1.00 27.51 O ATOM 109 C SER 98 -10.052 30.713 58.011 1.00 27.51 C ATOM 110 O SER 98 -10.648 30.341 59.021 1.00 27.51 O ATOM 111 N HIS 99 -8.962 31.496 58.065 1.00 31.52 N ATOM 112 CA HIS 99 -8.386 31.914 59.309 1.00 31.52 C ATOM 113 ND1 HIS 99 -5.916 31.576 57.159 1.00 31.52 N ATOM 114 CG HIS 99 -5.997 31.877 58.501 1.00 31.52 C ATOM 115 CB HIS 99 -7.083 32.707 59.112 1.00 31.52 C ATOM 116 NE2 HIS 99 -4.183 30.583 58.134 1.00 31.52 N ATOM 117 CD2 HIS 99 -4.929 31.261 59.081 1.00 31.52 C ATOM 118 CE1 HIS 99 -4.816 30.801 56.994 1.00 31.52 C ATOM 119 C HIS 99 -9.349 32.803 60.026 1.00 31.52 C ATOM 120 O HIS 99 -9.490 32.722 61.245 1.00 31.52 O ATOM 121 N LEU 100 -10.034 33.685 59.279 1.00105.05 N ATOM 122 CA LEU 100 -10.929 34.622 59.889 1.00105.05 C ATOM 123 CB LEU 100 -11.538 35.583 58.848 1.00105.05 C ATOM 124 CG LEU 100 -12.226 36.843 59.417 1.00105.05 C ATOM 125 CD1 LEU 100 -12.918 37.620 58.292 1.00105.05 C ATOM 126 CD2 LEU 100 -13.165 36.555 60.596 1.00105.05 C ATOM 127 C LEU 100 -12.035 33.837 60.529 1.00105.05 C ATOM 128 O LEU 100 -12.447 34.128 61.652 1.00105.05 O ATOM 129 N ASN 101 -12.516 32.786 59.837 1.00 34.43 N ATOM 130 CA ASN 101 -13.638 32.024 60.309 1.00 34.43 C ATOM 131 CB ASN 101 -13.979 30.834 59.394 1.00 34.43 C ATOM 132 CG ASN 101 -14.437 31.368 58.045 1.00 34.43 C ATOM 133 OD1 ASN 101 -14.725 32.554 57.895 1.00 34.43 O ATOM 134 ND2 ASN 101 -14.504 30.464 57.030 1.00 34.43 N ATOM 135 C ASN 101 -13.314 31.454 61.652 1.00 34.43 C ATOM 136 O ASN 101 -14.144 31.483 62.560 1.00 34.43 O ATOM 137 N ASP 102 -12.094 30.912 61.808 1.00 29.42 N ATOM 138 CA ASP 102 -11.719 30.316 63.055 1.00 29.42 C ATOM 139 CB ASP 102 -10.363 29.596 62.984 1.00 29.42 C ATOM 140 CG ASP 102 -10.576 28.382 62.087 1.00 29.42 C ATOM 141 OD1 ASP 102 -11.721 28.240 61.582 1.00 29.42 O ATOM 142 OD2 ASP 102 -9.618 27.585 61.899 1.00 29.42 O ATOM 143 C ASP 102 -11.661 31.378 64.109 1.00 29.42 C ATOM 144 O ASP 102 -12.040 31.147 65.256 1.00 29.42 O ATOM 145 N HIS 103 -11.192 32.581 63.733 1.00 53.79 N ATOM 146 CA HIS 103 -11.062 33.682 64.642 1.00 53.79 C ATOM 147 ND1 HIS 103 -9.426 36.315 65.798 1.00 53.79 N ATOM 148 CG HIS 103 -10.378 36.129 64.820 1.00 53.79 C ATOM 149 CB HIS 103 -10.475 34.919 63.942 1.00 53.79 C ATOM 150 NE2 HIS 103 -10.709 38.132 65.804 1.00 53.79 N ATOM 151 CD2 HIS 103 -11.153 37.247 64.837 1.00 53.79 C ATOM 152 CE1 HIS 103 -9.671 37.528 66.354 1.00 53.79 C ATOM 153 C HIS 103 -12.415 34.045 65.162 1.00 53.79 C ATOM 154 O HIS 103 -12.580 34.326 66.349 1.00 53.79 O ATOM 155 N MET 104 -13.428 34.004 64.282 1.00105.78 N ATOM 156 CA MET 104 -14.769 34.391 64.616 1.00105.78 C ATOM 157 CB MET 104 -15.748 34.155 63.454 1.00105.78 C ATOM 158 CG MET 104 -15.505 35.042 62.232 1.00105.78 C ATOM 159 SD MET 104 -16.170 36.728 62.369 1.00105.78 S ATOM 160 CE MET 104 -17.888 36.255 61.998 1.00105.78 C ATOM 161 C MET 104 -15.236 33.515 65.732 1.00105.78 C ATOM 162 O MET 104 -15.952 33.963 66.626 1.00105.78 O ATOM 163 N MET 105 -14.820 32.238 65.712 1.00 54.43 N ATOM 164 CA MET 105 -15.280 31.284 66.673 1.00 54.43 C ATOM 165 CB MET 105 -14.695 29.882 66.453 1.00 54.43 C ATOM 166 CG MET 105 -15.274 29.187 65.223 1.00 54.43 C ATOM 167 SD MET 105 -14.549 27.569 64.846 1.00 54.43 S ATOM 168 CE MET 105 -15.629 27.313 63.409 1.00 54.43 C ATOM 169 C MET 105 -14.920 31.714 68.056 1.00 54.43 C ATOM 170 O MET 105 -15.730 31.554 68.966 1.00 54.43 O ATOM 171 N ILE 106 -13.714 32.274 68.270 1.00 80.79 N ATOM 172 CA ILE 106 -13.382 32.624 69.621 1.00 80.79 C ATOM 173 CB ILE 106 -12.006 33.208 69.802 1.00 80.79 C ATOM 174 CG1 ILE 106 -11.864 34.531 69.036 1.00 80.79 C ATOM 175 CG2 ILE 106 -10.969 32.139 69.422 1.00 80.79 C ATOM 176 CD1 ILE 106 -10.647 35.350 69.457 1.00 80.79 C ATOM 177 C ILE 106 -14.368 33.638 70.104 1.00 80.79 C ATOM 178 O ILE 106 -14.893 33.520 71.211 1.00 80.79 O ATOM 179 N HIS 107 -14.669 34.658 69.279 1.00 26.05 N ATOM 180 CA HIS 107 -15.625 35.628 69.713 1.00 26.05 C ATOM 181 ND1 HIS 107 -14.254 38.714 69.577 1.00 26.05 N ATOM 182 CG HIS 107 -14.538 37.704 68.684 1.00 26.05 C ATOM 183 CB HIS 107 -15.758 36.830 68.758 1.00 26.05 C ATOM 184 NE2 HIS 107 -12.618 38.721 68.071 1.00 26.05 N ATOM 185 CD2 HIS 107 -13.527 37.721 67.773 1.00 26.05 C ATOM 186 CE1 HIS 107 -13.097 39.290 69.163 1.00 26.05 C ATOM 187 C HIS 107 -16.961 34.894 69.716 1.00 26.05 C ATOM 188 O HIS 107 -17.498 34.640 70.829 1.00 26.05 O ATOM 189 OXT HIS 107 -17.463 34.576 68.605 1.00 26.05 O