EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:19:39 REMARK 6 MODELLER OBJECTIVE FUNCTION: 93.4076 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 50.000 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1829.76343 REMARK 6 GA341 score: 0.97447 REMARK 6 Normalized DOPE score: -0.95351 REMARK 6 TEMPLATE: 2i13A02 78:A - 103:A MODELS 1: - 26: AT 50.0% ATOM 1 N PHE 76 -17.481 21.734 52.684 1.00 44.32 N ATOM 2 CA PHE 76 -16.329 21.719 53.613 1.00 44.32 C ATOM 3 CB PHE 76 -15.111 22.397 52.971 1.00 44.32 C ATOM 4 CG PHE 76 -14.818 21.595 51.754 1.00 44.32 C ATOM 5 CD1 PHE 76 -14.060 20.448 51.830 1.00 44.32 C ATOM 6 CD2 PHE 76 -15.319 21.985 50.536 1.00 44.32 C ATOM 7 CE1 PHE 76 -13.803 19.708 50.703 1.00 44.32 C ATOM 8 CE2 PHE 76 -15.067 21.250 49.403 1.00 44.32 C ATOM 9 CZ PHE 76 -14.310 20.112 49.492 1.00 44.32 C ATOM 10 C PHE 76 -16.681 22.459 54.857 1.00 44.32 C ATOM 11 O PHE 76 -17.081 23.622 54.800 1.00 44.32 O ATOM 12 N THR 77 -16.539 21.799 56.020 1.00 29.94 N ATOM 13 CA THR 77 -16.902 22.440 57.248 1.00 29.94 C ATOM 14 CB THR 77 -17.850 21.638 58.087 1.00 29.94 C ATOM 15 OG1 THR 77 -19.048 21.378 57.373 1.00 29.94 O ATOM 16 CG2 THR 77 -18.155 22.429 59.370 1.00 29.94 C ATOM 17 C THR 77 -15.670 22.645 58.062 1.00 29.94 C ATOM 18 O THR 77 -14.741 21.841 58.035 1.00 29.94 O ATOM 19 N CYS 78 -15.638 23.770 58.799 1.00 41.33 N ATOM 20 CA CYS 78 -14.525 24.090 59.640 1.00 41.33 C ATOM 21 CB CYS 78 -14.490 25.570 60.055 1.00 41.33 C ATOM 22 SG CYS 78 -13.071 25.951 61.125 1.00 41.33 S ATOM 23 C CYS 78 -14.630 23.275 60.894 1.00 41.33 C ATOM 24 O CYS 78 -15.705 23.136 61.472 1.00 41.33 O ATOM 25 N ARG 79 -13.491 22.717 61.348 1.00162.14 N ATOM 26 CA ARG 79 -13.447 21.902 62.530 1.00162.14 C ATOM 27 CB ARG 79 -12.007 21.445 62.843 1.00162.14 C ATOM 28 CG ARG 79 -11.806 20.628 64.129 1.00162.14 C ATOM 29 CD ARG 79 -11.905 19.106 63.979 1.00162.14 C ATOM 30 NE ARG 79 -13.329 18.688 63.880 1.00162.14 N ATOM 31 CZ ARG 79 -13.616 17.352 63.933 1.00162.14 C ATOM 32 NH1 ARG 79 -12.599 16.447 64.043 1.00162.14 N ATOM 33 NH2 ARG 79 -14.905 16.920 63.885 1.00162.14 N ATOM 34 C ARG 79 -13.858 22.723 63.710 1.00162.14 C ATOM 35 O ARG 79 -14.695 22.305 64.511 1.00162.14 O ATOM 36 N GLN 80 -13.258 23.920 63.855 1.00113.44 N ATOM 37 CA GLN 80 -13.497 24.654 65.061 1.00113.44 C ATOM 38 CB GLN 80 -12.526 25.834 65.229 1.00113.44 C ATOM 39 CG GLN 80 -12.471 26.388 66.656 1.00113.44 C ATOM 40 CD GLN 80 -11.613 25.438 67.485 1.00113.44 C ATOM 41 OE1 GLN 80 -11.033 24.489 66.959 1.00113.44 O ATOM 42 NE2 GLN 80 -11.515 25.702 68.816 1.00113.44 N ATOM 43 C GLN 80 -14.887 25.211 65.172 1.00113.44 C ATOM 44 O GLN 80 -15.607 24.891 66.116 1.00113.44 O ATOM 45 N CYS 81 -15.289 26.074 64.214 1.00 63.01 N ATOM 46 CA CYS 81 -16.555 26.766 64.254 1.00 63.01 C ATOM 47 CB CYS 81 -16.554 28.037 63.384 1.00 63.01 C ATOM 48 SG CYS 81 -16.176 27.710 61.639 1.00 63.01 S ATOM 49 C CYS 81 -17.712 25.905 63.850 1.00 63.01 C ATOM 50 O CYS 81 -18.788 25.970 64.444 1.00 63.01 O ATOM 51 N GLY 82 -17.527 25.066 62.814 1.00 25.15 N ATOM 52 CA GLY 82 -18.619 24.266 62.347 1.00 25.15 C ATOM 53 C GLY 82 -19.231 24.912 61.133 1.00 25.15 C ATOM 54 O GLY 82 -20.186 24.381 60.566 1.00 25.15 O ATOM 55 N LYS 83 -18.693 26.072 60.692 1.00 58.45 N ATOM 56 CA LYS 83 -19.233 26.757 59.541 1.00 58.45 C ATOM 57 CB LYS 83 -18.733 28.205 59.356 1.00 58.45 C ATOM 58 CG LYS 83 -19.467 28.968 58.246 1.00 58.45 C ATOM 59 CD LYS 83 -19.242 30.483 58.277 1.00 58.45 C ATOM 60 CE LYS 83 -19.972 31.229 57.155 1.00 58.45 C ATOM 61 NZ LYS 83 -19.684 32.677 57.238 1.00 58.45 N ATOM 62 C LYS 83 -18.870 26.006 58.295 1.00 58.45 C ATOM 63 O LYS 83 -17.779 25.445 58.185 1.00 58.45 O ATOM 64 N GLN 84 -19.788 26.003 57.304 1.00 97.07 N ATOM 65 CA GLN 84 -19.570 25.273 56.083 1.00 97.07 C ATOM 66 CB GLN 84 -20.775 24.419 55.649 1.00 97.07 C ATOM 67 CG GLN 84 -20.521 23.664 54.344 1.00 97.07 C ATOM 68 CD GLN 84 -21.773 22.875 53.992 1.00 97.07 C ATOM 69 OE1 GLN 84 -21.854 22.269 52.925 1.00 97.07 O ATOM 70 NE2 GLN 84 -22.778 22.884 54.909 1.00 97.07 N ATOM 71 C GLN 84 -19.325 26.237 54.967 1.00 97.07 C ATOM 72 O GLN 84 -19.811 27.368 54.987 1.00 97.07 O ATOM 73 N PHE 85 -18.555 25.804 53.947 1.00142.96 N ATOM 74 CA PHE 85 -18.258 26.675 52.845 1.00142.96 C ATOM 75 CB PHE 85 -16.804 27.177 52.853 1.00142.96 C ATOM 76 CG PHE 85 -16.656 28.114 54.003 1.00142.96 C ATOM 77 CD1 PHE 85 -16.310 27.656 55.256 1.00142.96 C ATOM 78 CD2 PHE 85 -16.879 29.460 53.828 1.00142.96 C ATOM 79 CE1 PHE 85 -16.177 28.523 56.315 1.00142.96 C ATOM 80 CE2 PHE 85 -16.747 30.332 54.883 1.00142.96 C ATOM 81 CZ PHE 85 -16.397 29.867 56.128 1.00142.96 C ATOM 82 C PHE 85 -18.472 25.957 51.548 1.00142.96 C ATOM 83 O PHE 85 -18.376 24.733 51.459 1.00142.96 O ATOM 84 N THR 86 -18.809 26.739 50.501 1.00102.26 N ATOM 85 CA THR 86 -19.015 26.206 49.188 1.00102.26 C ATOM 86 CB THR 86 -19.568 27.208 48.216 1.00102.26 C ATOM 87 OG1 THR 86 -18.647 28.270 48.018 1.00102.26 O ATOM 88 CG2 THR 86 -20.896 27.746 48.774 1.00102.26 C ATOM 89 C THR 86 -17.710 25.726 48.638 1.00102.26 C ATOM 90 O THR 86 -17.656 24.658 48.031 1.00102.26 O ATOM 91 N LEU 87 -16.617 26.495 48.839 1.00 55.05 N ATOM 92 CA LEU 87 -15.371 26.096 48.244 1.00 55.05 C ATOM 93 CB LEU 87 -14.783 27.101 47.236 1.00 55.05 C ATOM 94 CG LEU 87 -15.561 27.166 45.908 1.00 55.05 C ATOM 95 CD1 LEU 87 -14.907 28.142 44.918 1.00 55.05 C ATOM 96 CD2 LEU 87 -15.755 25.765 45.301 1.00 55.05 C ATOM 97 C LEU 87 -14.321 25.836 49.271 1.00 55.05 C ATOM 98 O LEU 87 -14.315 26.399 50.366 1.00 55.05 O ATOM 99 N LYS 88 -13.387 24.946 48.885 1.00 93.50 N ATOM 100 CA LYS 88 -12.292 24.492 49.689 1.00 93.50 C ATOM 101 CB LYS 88 -11.398 23.494 48.933 1.00 93.50 C ATOM 102 CG LYS 88 -12.139 22.265 48.401 1.00 93.50 C ATOM 103 CD LYS 88 -11.332 21.476 47.366 1.00 93.50 C ATOM 104 CE LYS 88 -12.087 20.292 46.756 1.00 93.50 C ATOM 105 NZ LYS 88 -12.193 19.190 47.734 1.00 93.50 N ATOM 106 C LYS 88 -11.410 25.658 50.003 1.00 93.50 C ATOM 107 O LYS 88 -10.950 25.812 51.133 1.00 93.50 O ATOM 108 N SER 89 -11.151 26.517 49.000 1.00 70.03 N ATOM 109 CA SER 89 -10.244 27.616 49.173 1.00 70.03 C ATOM 110 CB SER 89 -10.081 28.462 47.901 1.00 70.03 C ATOM 111 OG SER 89 -9.496 27.683 46.867 1.00 70.03 O ATOM 112 C SER 89 -10.769 28.540 50.221 1.00 70.03 C ATOM 113 O SER 89 -10.009 29.037 51.051 1.00 70.03 O ATOM 114 N ASN 90 -12.090 28.794 50.210 1.00 36.06 N ATOM 115 CA ASN 90 -12.674 29.719 51.137 1.00 36.06 C ATOM 116 CB ASN 90 -14.198 29.856 50.975 1.00 36.06 C ATOM 117 CG ASN 90 -14.530 30.466 49.623 1.00 36.06 C ATOM 118 OD1 ASN 90 -13.650 30.912 48.887 1.00 36.06 O ATOM 119 ND2 ASN 90 -15.850 30.511 49.300 1.00 36.06 N ATOM 120 C ASN 90 -12.466 29.190 52.520 1.00 36.06 C ATOM 121 O ASN 90 -12.140 29.935 53.442 1.00 36.06 O ATOM 122 N LEU 91 -12.660 27.872 52.693 1.00109.74 N ATOM 123 CA LEU 91 -12.552 27.266 53.986 1.00109.74 C ATOM 124 CB LEU 91 -12.944 25.773 53.943 1.00109.74 C ATOM 125 CG LEU 91 -12.869 25.022 55.288 1.00109.74 C ATOM 126 CD1 LEU 91 -11.418 24.752 55.710 1.00109.74 C ATOM 127 CD2 LEU 91 -13.681 25.748 56.376 1.00109.74 C ATOM 128 C LEU 91 -11.143 27.412 54.473 1.00109.74 C ATOM 129 O LEU 91 -10.916 27.755 55.633 1.00109.74 O ATOM 130 N LYS 92 -10.148 27.189 53.590 1.00 83.26 N ATOM 131 CA LYS 92 -8.788 27.235 54.043 1.00 83.26 C ATOM 132 CB LYS 92 -7.746 26.817 52.987 1.00 83.26 C ATOM 133 CG LYS 92 -7.481 27.820 51.865 1.00 83.26 C ATOM 134 CD LYS 92 -6.200 27.499 51.089 1.00 83.26 C ATOM 135 CE LYS 92 -5.908 28.477 49.947 1.00 83.26 C ATOM 136 NZ LYS 92 -4.599 28.170 49.332 1.00 83.26 N ATOM 137 C LYS 92 -8.463 28.611 54.526 1.00 83.26 C ATOM 138 O LYS 92 -7.762 28.775 55.523 1.00 83.26 O ATOM 139 N ASP 93 -8.965 29.644 53.827 1.00 72.55 N ATOM 140 CA ASP 93 -8.686 30.996 54.216 1.00 72.55 C ATOM 141 CB ASP 93 -9.293 32.007 53.225 1.00 72.55 C ATOM 142 CG ASP 93 -8.784 33.409 53.523 1.00 72.55 C ATOM 143 OD1 ASP 93 -8.618 33.745 54.725 1.00 72.55 O ATOM 144 OD2 ASP 93 -8.561 34.172 52.546 1.00 72.55 O ATOM 145 C ASP 93 -9.294 31.217 55.572 1.00 72.55 C ATOM 146 O ASP 93 -8.682 31.826 56.447 1.00 72.55 O ATOM 147 N HIS 94 -10.515 30.681 55.782 1.00 57.13 N ATOM 148 CA HIS 94 -11.259 30.844 57.002 1.00 57.13 C ATOM 149 ND1 HIS 94 -14.110 31.599 58.466 1.00 57.13 N ATOM 150 CG HIS 94 -13.477 30.414 58.160 1.00 57.13 C ATOM 151 CB HIS 94 -12.653 30.188 56.927 1.00 57.13 C ATOM 152 NE2 HIS 94 -14.544 30.195 60.136 1.00 57.13 N ATOM 153 CD2 HIS 94 -13.756 29.568 59.187 1.00 57.13 C ATOM 154 CE1 HIS 94 -14.731 31.413 59.660 1.00 57.13 C ATOM 155 C HIS 94 -10.512 30.215 58.139 1.00 57.13 C ATOM 156 O HIS 94 -10.450 30.776 59.232 1.00 57.13 O ATOM 157 N MET 95 -9.906 29.037 57.903 1.00113.18 N ATOM 158 CA MET 95 -9.215 28.315 58.936 1.00113.18 C ATOM 159 CB MET 95 -8.612 26.993 58.442 1.00113.18 C ATOM 160 CG MET 95 -7.841 26.242 59.531 1.00113.18 C ATOM 161 SD MET 95 -8.870 25.518 60.842 1.00113.18 S ATOM 162 CE MET 95 -9.557 24.252 59.742 1.00113.18 C ATOM 163 C MET 95 -8.080 29.132 59.459 1.00113.18 C ATOM 164 O MET 95 -7.809 29.128 60.658 1.00113.18 O ATOM 165 N ARG 96 -7.395 29.874 58.575 1.00131.47 N ATOM 166 CA ARG 96 -6.256 30.635 58.994 1.00131.47 C ATOM 167 CB ARG 96 -5.556 31.407 57.860 1.00131.47 C ATOM 168 CG ARG 96 -4.696 30.520 56.958 1.00131.47 C ATOM 169 CD ARG 96 -3.734 31.318 56.078 1.00131.47 C ATOM 170 NE ARG 96 -2.845 30.351 55.377 1.00131.47 N ATOM 171 CZ ARG 96 -3.212 29.830 54.173 1.00131.47 C ATOM 172 NH1 ARG 96 -4.403 30.185 53.607 1.00131.47 N ATOM 173 NH2 ARG 96 -2.386 28.953 53.532 1.00131.47 N ATOM 174 C ARG 96 -6.692 31.629 60.022 1.00131.47 C ATOM 175 O ARG 96 -5.917 32.000 60.895 1.00131.47 O ATOM 176 N ILE 97 -7.953 32.091 59.941 1.00 91.43 N ATOM 177 CA ILE 97 -8.417 33.107 60.839 1.00 91.43 C ATOM 178 CB ILE 97 -9.867 33.419 60.623 1.00 91.43 C ATOM 179 CG1 ILE 97 -10.133 33.787 59.155 1.00 91.43 C ATOM 180 CG2 ILE 97 -10.258 34.524 61.616 1.00 91.43 C ATOM 181 CD1 ILE 97 -9.346 34.997 58.663 1.00 91.43 C ATOM 182 C ILE 97 -8.300 32.602 62.247 1.00 91.43 C ATOM 183 O ILE 97 -7.806 33.314 63.120 1.00 91.43 O ATOM 184 N HIS 98 -8.745 31.356 62.507 1.00 43.73 N ATOM 185 CA HIS 98 -8.700 30.811 63.836 1.00 43.73 C ATOM 186 ND1 HIS 98 -11.768 30.094 64.538 1.00 43.73 N ATOM 187 CG HIS 98 -10.866 29.505 63.683 1.00 43.73 C ATOM 188 CB HIS 98 -9.389 29.439 63.943 1.00 43.73 C ATOM 189 NE2 HIS 98 -12.944 29.311 62.822 1.00 43.73 N ATOM 190 CD2 HIS 98 -11.601 29.032 62.638 1.00 43.73 C ATOM 191 CE1 HIS 98 -12.995 29.950 63.977 1.00 43.73 C ATOM 192 C HIS 98 -7.271 30.657 64.262 1.00 43.73 C ATOM 193 O HIS 98 -6.907 31.001 65.386 1.00 43.73 O ATOM 194 N THR 99 -6.418 30.158 63.350 1.00 94.32 N ATOM 195 CA THR 99 -5.028 29.916 63.611 1.00 94.32 C ATOM 196 CB THR 99 -4.313 29.397 62.399 1.00 94.32 C ATOM 197 OG1 THR 99 -4.913 28.194 61.941 1.00 94.32 O ATOM 198 CG2 THR 99 -2.842 29.157 62.772 1.00 94.32 C ATOM 199 C THR 99 -4.373 31.213 63.948 1.00 94.32 C ATOM 200 O THR 99 -3.561 31.289 64.870 1.00 94.32 O ATOM 201 N GLY 100 -4.732 32.280 63.212 1.00 14.99 N ATOM 202 CA GLY 100 -4.109 33.552 63.399 1.00 14.99 C ATOM 203 C GLY 100 -2.983 33.610 62.424 1.00 14.99 C ATOM 204 O GLY 100 -2.213 34.568 62.409 1.00 14.99 O ATOM 205 N GLU 101 -2.863 32.561 61.585 1.00 68.57 N ATOM 206 CA GLU 101 -1.819 32.497 60.609 1.00 68.57 C ATOM 207 CB GLU 101 -1.526 31.055 60.156 1.00 68.57 C ATOM 208 CG GLU 101 -0.319 30.920 59.223 1.00 68.57 C ATOM 209 CD GLU 101 -0.009 29.436 59.043 1.00 68.57 C ATOM 210 OE1 GLU 101 0.241 28.751 60.070 1.00 68.57 O ATOM 211 OE2 GLU 101 -0.017 28.970 57.871 1.00 68.57 O ATOM 212 C GLU 101 -2.259 33.302 59.391 1.00 68.57 C ATOM 213 O GLU 101 -2.532 32.679 58.333 1.00 68.57 O ATOM 214 OXT GLU 101 -2.317 34.557 59.508 1.00 68.57 O