EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 11:59:38 REMARK 6 MODELLER OBJECTIVE FUNCTION: 112.8972 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 48.148 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1660.73315 REMARK 6 GA341 score: 0.71645 REMARK 6 Normalized DOPE score: -0.63015 REMARK 6 TEMPLATE: 2i13A02 75:A - 101:A MODELS 1: - 27: AT 48.1% ATOM 1 N GLU 60 -14.883 43.450 55.441 1.00 59.93 N ATOM 2 CA GLU 60 -14.149 43.043 56.660 1.00 59.93 C ATOM 3 CB GLU 60 -15.032 43.274 57.901 1.00 59.93 C ATOM 4 CG GLU 60 -15.308 44.759 58.156 1.00 59.93 C ATOM 5 CD GLU 60 -16.371 44.865 59.238 1.00 59.93 C ATOM 6 OE1 GLU 60 -17.362 44.090 59.168 1.00 59.93 O ATOM 7 OE2 GLU 60 -16.208 45.717 60.151 1.00 59.93 O ATOM 8 C GLU 60 -13.771 41.600 56.558 1.00 59.93 C ATOM 9 O GLU 60 -13.519 41.095 55.465 1.00 59.93 O ATOM 10 N LYS 61 -13.714 40.890 57.700 1.00 48.24 N ATOM 11 CA LYS 61 -13.329 39.512 57.639 1.00 48.24 C ATOM 12 CB LYS 61 -12.524 39.069 58.872 1.00 48.24 C ATOM 13 CG LYS 61 -11.265 39.914 59.075 1.00 48.24 C ATOM 14 CD LYS 61 -10.644 39.758 60.466 1.00 48.24 C ATOM 15 CE LYS 61 -9.428 40.652 60.737 1.00 48.24 C ATOM 16 NZ LYS 61 -8.936 40.407 62.111 1.00 48.24 N ATOM 17 C LYS 61 -14.593 38.718 57.585 1.00 48.24 C ATOM 18 O LYS 61 -15.241 38.487 58.601 1.00 48.24 O ATOM 19 N THR 62 -14.974 38.296 56.368 1.00 50.60 N ATOM 20 CA THR 62 -16.187 37.581 56.082 1.00 50.60 C ATOM 21 CB THR 62 -16.420 37.465 54.607 1.00 50.60 C ATOM 22 OG1 THR 62 -15.407 36.665 54.016 1.00 50.60 O ATOM 23 CG2 THR 62 -16.399 38.876 53.991 1.00 50.60 C ATOM 24 C THR 62 -16.175 36.183 56.622 1.00 50.60 C ATOM 25 O THR 62 -17.190 35.710 57.132 1.00 50.60 O ATOM 26 N HIS 63 -15.029 35.478 56.526 1.00 84.15 N ATOM 27 CA HIS 63 -15.035 34.074 56.839 1.00 84.15 C ATOM 28 ND1 HIS 63 -13.644 34.377 53.728 1.00 84.15 N ATOM 29 CG HIS 63 -14.310 33.453 54.500 1.00 84.15 C ATOM 30 CB HIS 63 -14.066 33.258 55.967 1.00 84.15 C ATOM 31 NE2 HIS 63 -15.079 33.346 52.381 1.00 84.15 N ATOM 32 CD2 HIS 63 -15.183 32.830 53.661 1.00 84.15 C ATOM 33 CE1 HIS 63 -14.144 34.274 52.470 1.00 84.15 C ATOM 34 C HIS 63 -14.650 33.838 58.261 1.00 84.15 C ATOM 35 O HIS 63 -13.556 34.201 58.693 1.00 84.15 O ATOM 36 N LYS 64 -15.560 33.192 59.020 1.00 65.54 N ATOM 37 CA LYS 64 -15.305 32.917 60.401 1.00 65.54 C ATOM 38 CB LYS 64 -16.445 33.365 61.328 1.00 65.54 C ATOM 39 CG LYS 64 -17.769 32.670 61.005 1.00 65.54 C ATOM 40 CD LYS 64 -18.838 32.848 62.084 1.00 65.54 C ATOM 41 CE LYS 64 -20.181 32.204 61.735 1.00 65.54 C ATOM 42 NZ LYS 64 -21.105 32.314 62.885 1.00 65.54 N ATOM 43 C LYS 64 -15.156 31.438 60.570 1.00 65.54 C ATOM 44 O LYS 64 -15.864 30.652 59.943 1.00 65.54 O ATOM 45 N CYS 65 -14.190 31.026 61.416 1.00 44.57 N ATOM 46 CA CYS 65 -13.958 29.638 61.698 1.00 44.57 C ATOM 47 CB CYS 65 -12.553 29.369 62.271 1.00 44.57 C ATOM 48 SG CYS 65 -12.263 27.618 62.669 1.00 44.57 S ATOM 49 C CYS 65 -14.960 29.214 62.721 1.00 44.57 C ATOM 50 O CYS 65 -15.130 29.851 63.758 1.00 44.57 O ATOM 51 N ASP 66 -15.651 28.098 62.457 1.00 82.22 N ATOM 52 CA ASP 66 -16.673 27.654 63.358 1.00 82.22 C ATOM 53 CB ASP 66 -17.430 26.424 62.818 1.00 82.22 C ATOM 54 CG ASP 66 -18.673 26.142 63.654 1.00 82.22 C ATOM 55 OD1 ASP 66 -18.754 26.623 64.812 1.00 82.22 O ATOM 56 OD2 ASP 66 -19.564 25.424 63.128 1.00 82.22 O ATOM 57 C ASP 66 -16.046 27.289 64.666 1.00 82.22 C ATOM 58 O ASP 66 -16.596 27.592 65.725 1.00 82.22 O ATOM 59 N GLN 67 -14.890 26.603 64.643 1.00 92.70 N ATOM 60 CA GLN 67 -14.424 26.141 65.914 1.00 92.70 C ATOM 61 CB GLN 67 -13.342 25.061 65.779 1.00 92.70 C ATOM 62 CG GLN 67 -13.148 24.242 67.054 1.00 92.70 C ATOM 63 CD GLN 67 -12.541 22.918 66.627 1.00 92.70 C ATOM 64 OE1 GLN 67 -12.106 22.765 65.487 1.00 92.70 O ATOM 65 NE2 GLN 67 -12.531 21.925 67.556 1.00 92.70 N ATOM 66 C GLN 67 -13.935 27.232 66.831 1.00 92.70 C ATOM 67 O GLN 67 -14.453 27.369 67.939 1.00 92.70 O ATOM 68 N CYS 68 -12.918 28.023 66.412 1.00 69.03 N ATOM 69 CA CYS 68 -12.355 29.064 67.243 1.00 69.03 C ATOM 70 CB CYS 68 -10.890 29.395 66.901 1.00 69.03 C ATOM 71 SG CYS 68 -10.682 30.021 65.211 1.00 69.03 S ATOM 72 C CYS 68 -13.150 30.335 67.237 1.00 69.03 C ATOM 73 O CYS 68 -13.271 31.000 68.264 1.00 69.03 O ATOM 74 N GLY 69 -13.717 30.723 66.075 1.00 28.29 N ATOM 75 CA GLY 69 -14.429 31.967 66.000 1.00 28.29 C ATOM 76 C GLY 69 -13.542 33.015 65.386 1.00 28.29 C ATOM 77 O GLY 69 -13.934 34.177 65.278 1.00 28.29 O ATOM 78 N LYS 70 -12.317 32.636 64.967 1.00100.13 N ATOM 79 CA LYS 70 -11.397 33.559 64.355 1.00100.13 C ATOM 80 CB LYS 70 -10.001 32.947 64.153 1.00100.13 C ATOM 81 CG LYS 70 -8.907 33.960 63.819 1.00100.13 C ATOM 82 CD LYS 70 -8.495 34.803 65.024 1.00100.13 C ATOM 83 CE LYS 70 -7.417 35.841 64.716 1.00100.13 C ATOM 84 NZ LYS 70 -7.126 36.638 65.930 1.00100.13 N ATOM 85 C LYS 70 -11.919 33.908 62.989 1.00100.13 C ATOM 86 O LYS 70 -12.463 33.054 62.290 1.00100.13 O ATOM 87 N THR 71 -11.754 35.178 62.560 1.00119.81 N ATOM 88 CA THR 71 -12.286 35.555 61.278 1.00119.81 C ATOM 89 CB THR 71 -13.258 36.691 61.362 1.00119.81 C ATOM 90 OG1 THR 71 -13.839 36.925 60.090 1.00119.81 O ATOM 91 CG2 THR 71 -12.512 37.940 61.854 1.00119.81 C ATOM 92 C THR 71 -11.163 35.951 60.363 1.00119.81 C ATOM 93 O THR 71 -10.137 36.465 60.805 1.00119.81 O ATOM 94 N PHE 72 -11.327 35.699 59.044 1.00154.61 N ATOM 95 CA PHE 72 -10.278 35.981 58.103 1.00154.61 C ATOM 96 CB PHE 72 -9.623 34.710 57.533 1.00154.61 C ATOM 97 CG PHE 72 -8.881 34.043 58.640 1.00154.61 C ATOM 98 CD1 PHE 72 -9.531 33.197 59.505 1.00154.61 C ATOM 99 CD2 PHE 72 -7.539 34.283 58.825 1.00154.61 C ATOM 100 CE1 PHE 72 -8.847 32.582 60.530 1.00154.61 C ATOM 101 CE2 PHE 72 -6.849 33.674 59.847 1.00154.61 C ATOM 102 CZ PHE 72 -7.507 32.822 60.704 1.00154.61 C ATOM 103 C PHE 72 -10.829 36.729 56.929 1.00154.61 C ATOM 104 O PHE 72 -12.010 36.631 56.599 1.00154.61 O ATOM 105 N MET 73 -9.962 37.536 56.290 1.00147.42 N ATOM 106 CA MET 73 -10.304 38.272 55.111 1.00147.42 C ATOM 107 CB MET 73 -9.278 39.360 54.735 1.00147.42 C ATOM 108 CG MET 73 -7.810 38.935 54.786 1.00147.42 C ATOM 109 SD MET 73 -7.111 38.939 56.465 1.00147.42 S ATOM 110 CE MET 73 -5.383 39.055 55.916 1.00147.42 C ATOM 111 C MET 73 -10.483 37.343 53.947 1.00147.42 C ATOM 112 O MET 73 -11.309 37.608 53.072 1.00147.42 O ATOM 113 N MET 74 -9.714 36.231 53.883 1.00 99.72 N ATOM 114 CA MET 74 -9.794 35.409 52.701 1.00 99.72 C ATOM 115 CB MET 74 -8.457 35.320 51.947 1.00 99.72 C ATOM 116 CG MET 74 -7.865 36.685 51.587 1.00 99.72 C ATOM 117 SD MET 74 -8.878 37.684 50.459 1.00 99.72 S ATOM 118 CE MET 74 -7.689 39.051 50.341 1.00 99.72 C ATOM 119 C MET 74 -10.160 33.991 53.047 1.00 99.72 C ATOM 120 O MET 74 -9.704 33.428 54.038 1.00 99.72 O ATOM 121 N PRO 75 -10.989 33.423 52.201 1.00 65.64 N ATOM 122 CA PRO 75 -11.485 32.075 52.342 1.00 65.64 C ATOM 123 CD PRO 75 -11.158 33.932 50.849 1.00 65.64 C ATOM 124 CB PRO 75 -12.385 31.858 51.129 1.00 65.64 C ATOM 125 CG PRO 75 -11.748 32.757 50.052 1.00 65.64 C ATOM 126 C PRO 75 -10.389 31.054 52.379 1.00 65.64 C ATOM 127 O PRO 75 -10.490 30.099 53.148 1.00 65.64 O ATOM 128 N SER 76 -9.345 31.214 51.543 1.00 66.54 N ATOM 129 CA SER 76 -8.298 30.234 51.494 1.00 66.54 C ATOM 130 CB SER 76 -7.307 30.464 50.343 1.00 66.54 C ATOM 131 OG SER 76 -7.965 30.255 49.102 1.00 66.54 O ATOM 132 C SER 76 -7.534 30.275 52.776 1.00 66.54 C ATOM 133 O SER 76 -7.041 29.252 53.245 1.00 66.54 O ATOM 134 N GLN 77 -7.412 31.477 53.373 1.00 32.57 N ATOM 135 CA GLN 77 -6.682 31.624 54.599 1.00 32.57 C ATOM 136 CB GLN 77 -6.572 33.083 55.084 1.00 32.57 C ATOM 137 CG GLN 77 -5.768 33.999 54.160 1.00 32.57 C ATOM 138 CD GLN 77 -5.667 35.366 54.827 1.00 32.57 C ATOM 139 OE1 GLN 77 -4.590 35.955 54.904 1.00 32.57 O ATOM 140 NE2 GLN 77 -6.821 35.883 55.330 1.00 32.57 N ATOM 141 C GLN 77 -7.404 30.866 55.666 1.00 32.57 C ATOM 142 O GLN 77 -6.785 30.217 56.507 1.00 32.57 O ATOM 143 N LEU 78 -8.750 30.931 55.654 1.00105.79 N ATOM 144 CA LEU 78 -9.539 30.259 56.646 1.00105.79 C ATOM 145 CB LEU 78 -11.047 30.572 56.510 1.00105.79 C ATOM 146 CG LEU 78 -11.966 29.887 57.547 1.00105.79 C ATOM 147 CD1 LEU 78 -12.129 28.384 57.285 1.00105.79 C ATOM 148 CD2 LEU 78 -11.491 30.181 58.981 1.00105.79 C ATOM 149 C LEU 78 -9.319 28.781 56.492 1.00105.79 C ATOM 150 O LEU 78 -9.195 28.063 57.482 1.00105.79 O ATOM 151 N LYS 79 -9.239 28.290 55.239 1.00 89.91 N ATOM 152 CA LYS 79 -9.063 26.878 55.034 1.00 89.91 C ATOM 153 CB LYS 79 -8.986 26.469 53.551 1.00 89.91 C ATOM 154 CG LYS 79 -8.800 24.959 53.363 1.00 89.91 C ATOM 155 CD LYS 79 -9.038 24.469 51.933 1.00 89.91 C ATOM 156 CE LYS 79 -8.724 22.981 51.733 1.00 89.91 C ATOM 157 NZ LYS 79 -7.257 22.771 51.731 1.00 89.91 N ATOM 158 C LYS 79 -7.780 26.448 55.675 1.00 89.91 C ATOM 159 O LYS 79 -7.729 25.403 56.320 1.00 89.91 O ATOM 160 N THR 80 -6.702 27.239 55.517 1.00 26.02 N ATOM 161 CA THR 80 -5.440 26.866 56.089 1.00 26.02 C ATOM 162 CB THR 80 -4.333 27.822 55.756 1.00 26.02 C ATOM 163 OG1 THR 80 -4.150 27.891 54.350 1.00 26.02 O ATOM 164 CG2 THR 80 -3.045 27.346 56.447 1.00 26.02 C ATOM 165 C THR 80 -5.580 26.855 57.579 1.00 26.02 C ATOM 166 O THR 80 -5.038 25.994 58.262 1.00 26.02 O ATOM 167 N HIS 81 -6.319 27.828 58.131 1.00 60.74 N ATOM 168 CA HIS 81 -6.475 27.887 59.554 1.00 60.74 C ATOM 169 ND1 HIS 81 -6.460 29.266 62.400 1.00 60.74 N ATOM 170 CG HIS 81 -7.483 29.176 61.484 1.00 60.74 C ATOM 171 CB HIS 81 -7.289 29.116 60.000 1.00 60.74 C ATOM 172 NE2 HIS 81 -8.352 29.232 63.563 1.00 60.74 N ATOM 173 CD2 HIS 81 -8.631 29.156 62.212 1.00 60.74 C ATOM 174 CE1 HIS 81 -7.036 29.297 63.628 1.00 60.74 C ATOM 175 C HIS 81 -7.184 26.656 60.035 1.00 60.74 C ATOM 176 O HIS 81 -6.836 26.096 61.072 1.00 60.74 O ATOM 177 N LEU 82 -8.190 26.176 59.281 1.00 47.00 N ATOM 178 CA LEU 82 -8.960 25.054 59.739 1.00 47.00 C ATOM 179 CB LEU 82 -10.043 24.619 58.739 1.00 47.00 C ATOM 180 CG LEU 82 -11.131 25.678 58.500 1.00 47.00 C ATOM 181 CD1 LEU 82 -12.294 25.110 57.671 1.00 47.00 C ATOM 182 CD2 LEU 82 -11.582 26.312 59.823 1.00 47.00 C ATOM 183 C LEU 82 -8.075 23.858 59.939 1.00 47.00 C ATOM 184 O LEU 82 -8.239 23.108 60.902 1.00 47.00 O ATOM 185 N ARG 83 -7.096 23.649 59.040 1.00132.68 N ATOM 186 CA ARG 83 -6.303 22.455 59.099 1.00132.68 C ATOM 187 CB ARG 83 -5.244 22.361 57.978 1.00132.68 C ATOM 188 CG ARG 83 -4.146 23.421 58.077 1.00132.68 C ATOM 189 CD ARG 83 -3.705 24.038 56.745 1.00132.68 C ATOM 190 NE ARG 83 -2.880 23.050 55.997 1.00132.68 N ATOM 191 CZ ARG 83 -3.410 22.364 54.945 1.00132.68 C ATOM 192 NH1 ARG 83 -4.724 22.519 54.614 1.00132.68 N ATOM 193 NH2 ARG 83 -2.612 21.545 54.200 1.00132.68 N ATOM 194 C ARG 83 -5.588 22.411 60.412 1.00132.68 C ATOM 195 O ARG 83 -5.423 21.343 60.998 1.00132.68 O ATOM 196 N VAL 84 -5.151 23.574 60.928 1.00 83.88 N ATOM 197 CA VAL 84 -4.387 23.556 62.142 1.00 83.88 C ATOM 198 CB VAL 84 -3.909 24.917 62.588 1.00 83.88 C ATOM 199 CG1 VAL 84 -5.083 25.738 63.142 1.00 83.88 C ATOM 200 CG2 VAL 84 -2.800 24.715 63.633 1.00 83.88 C ATOM 201 C VAL 84 -5.197 22.943 63.250 1.00 83.88 C ATOM 202 O VAL 84 -4.677 22.125 64.008 1.00 83.88 O ATOM 203 N HIS 85 -6.494 23.298 63.370 1.00 43.03 N ATOM 204 CA HIS 85 -7.268 22.762 64.452 1.00 43.03 C ATOM 205 ND1 HIS 85 -8.882 25.062 66.216 1.00 43.03 N ATOM 206 CG HIS 85 -8.930 24.657 64.899 1.00 43.03 C ATOM 207 CB HIS 85 -8.736 23.236 64.456 1.00 43.03 C ATOM 208 NE2 HIS 85 -9.332 26.876 65.013 1.00 43.03 N ATOM 209 CD2 HIS 85 -9.207 25.779 64.179 1.00 43.03 C ATOM 210 CE1 HIS 85 -9.129 26.397 66.225 1.00 43.03 C ATOM 211 C HIS 85 -7.299 21.274 64.331 1.00 43.03 C ATOM 212 O HIS 85 -7.033 20.560 65.295 1.00 43.03 O ATOM 213 N THR 86 -7.602 20.761 63.128 1.00 17.05 N ATOM 214 CA THR 86 -7.680 19.338 62.989 1.00 17.05 C ATOM 215 CB THR 86 -8.361 18.901 61.724 1.00 17.05 C ATOM 216 OG1 THR 86 -7.651 19.370 60.588 1.00 17.05 O ATOM 217 CG2 THR 86 -9.796 19.458 61.731 1.00 17.05 C ATOM 218 C THR 86 -6.264 18.771 62.994 1.00 17.05 C ATOM 219 O THR 86 -5.524 18.986 61.998 1.00 17.05 O ATOM 220 OXT THR 86 -5.907 18.102 64.000 1.00 17.05 O