EXPDTA THEORETICAL MODEL, MODELLER 9.15 2017/02/08 15:17:22 REMARK 6 MODELLER OBJECTIVE FUNCTION: -1658.6965 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 50.000 REMARK 6 SEQUENCE: model REMARK 6 DOPE score: -1658.69653 REMARK 6 GA341 score: 0.76195 REMARK 6 Normalized DOPE score: -0.88522 REMARK 6 TEMPLATE: d2fcwb1 ATOM 1 N CYS 518 6.364 6.805 46.957 1.00 44.26 N ATOM 2 CA CYS 518 6.285 6.549 45.501 1.00 44.26 C ATOM 3 CB CYS 518 5.603 7.739 44.798 1.00 44.26 C ATOM 4 SG CYS 518 3.982 8.117 45.531 1.00 44.26 S ATOM 5 C CYS 518 7.674 6.360 44.982 1.00 44.26 C ATOM 6 O CYS 518 8.639 6.744 45.642 1.00 44.26 O ATOM 7 N SER 519 7.828 5.715 43.809 1.00159.51 N ATOM 8 CA SER 519 9.162 5.543 43.311 1.00159.51 C ATOM 9 CB SER 519 9.865 4.273 43.809 1.00159.51 C ATOM 10 OG SER 519 11.142 4.168 43.204 1.00159.51 O ATOM 11 C SER 519 9.133 5.419 41.830 1.00159.51 C ATOM 12 O SER 519 8.096 5.147 41.228 1.00159.51 O ATOM 13 N GLY 520 10.290 5.725 41.216 1.00180.56 N ATOM 14 CA GLY 520 10.558 5.517 39.828 1.00180.56 C ATOM 15 C GLY 520 9.934 6.633 39.069 1.00180.56 C ATOM 16 O GLY 520 10.602 7.526 38.555 1.00180.56 O ATOM 17 N MET 521 8.592 6.578 39.014 1.00125.41 N ATOM 18 CA MET 521 7.770 7.522 38.332 1.00125.41 C ATOM 19 CB MET 521 6.308 7.049 38.225 1.00125.41 C ATOM 20 CG MET 521 5.385 8.077 37.568 1.00125.41 C ATOM 21 SD MET 521 3.783 7.440 36.995 1.00125.41 S ATOM 22 CE MET 521 4.297 7.316 35.257 1.00125.41 C ATOM 23 C MET 521 7.809 8.823 39.052 1.00125.41 C ATOM 24 O MET 521 7.802 9.883 38.427 1.00125.41 O ATOM 25 N GLU 522 7.877 8.773 40.395 1.00130.94 N ATOM 26 CA GLU 522 7.750 9.978 41.162 1.00130.94 C ATOM 27 CB GLU 522 6.982 9.826 42.482 1.00130.94 C ATOM 28 CG GLU 522 5.493 9.577 42.343 1.00130.94 C ATOM 29 CD GLU 522 5.376 8.219 41.697 1.00130.94 C ATOM 30 OE1 GLU 522 6.152 7.309 42.088 1.00130.94 O ATOM 31 OE2 GLU 522 4.519 8.083 40.783 1.00130.94 O ATOM 32 C GLU 522 9.053 10.465 41.667 1.00130.94 C ATOM 33 O GLU 522 10.085 9.799 41.632 1.00130.94 O ATOM 34 N TYR 523 8.964 11.715 42.157 1.00 92.64 N ATOM 35 CA TYR 523 9.970 12.387 42.904 1.00 92.64 C ATOM 36 CB TYR 523 10.425 13.721 42.284 1.00 92.64 C ATOM 37 CG TYR 523 11.417 14.327 43.223 1.00 92.64 C ATOM 38 CD1 TYR 523 12.661 13.761 43.382 1.00 92.64 C ATOM 39 CD2 TYR 523 11.107 15.465 43.930 1.00 92.64 C ATOM 40 CE1 TYR 523 13.578 14.316 44.250 1.00 92.64 C ATOM 41 CE2 TYR 523 12.018 16.027 44.797 1.00 92.64 C ATOM 42 CZ TYR 523 13.257 15.451 44.950 1.00 92.64 C ATOM 43 OH TYR 523 14.201 16.022 45.836 1.00 92.64 O ATOM 44 C TYR 523 9.282 12.675 44.199 1.00 92.64 C ATOM 45 O TYR 523 8.150 13.160 44.217 1.00 92.64 O ATOM 46 N GLN 524 9.920 12.336 45.334 1.00107.87 N ATOM 47 CA GLN 524 9.239 12.616 46.564 1.00107.87 C ATOM 48 CB GLN 524 9.461 11.596 47.691 1.00107.87 C ATOM 49 CG GLN 524 8.879 10.208 47.439 1.00107.87 C ATOM 50 CD GLN 524 9.221 9.394 48.675 1.00107.87 C ATOM 51 OE1 GLN 524 10.322 8.864 48.789 1.00107.87 O ATOM 52 NE2 GLN 524 8.263 9.315 49.640 1.00107.87 N ATOM 53 C GLN 524 9.779 13.907 47.059 1.00107.87 C ATOM 54 O GLN 524 10.984 14.089 47.212 1.00107.87 O ATOM 55 N CYS 525 8.873 14.856 47.330 1.00 69.93 N ATOM 56 CA CYS 525 9.311 16.110 47.841 1.00 69.93 C ATOM 57 CB CYS 525 8.158 17.076 48.151 1.00 69.93 C ATOM 58 SG CYS 525 7.022 17.292 46.754 1.00 69.93 S ATOM 59 C CYS 525 9.913 15.791 49.165 1.00 69.93 C ATOM 60 O CYS 525 9.719 14.701 49.698 1.00 69.93 O ATOM 61 N ARG 526 10.658 16.752 49.736 1.00 82.46 N ATOM 62 CA ARG 526 11.283 16.497 50.998 1.00 82.46 C ATOM 63 CB ARG 526 12.066 17.698 51.562 1.00 82.46 C ATOM 64 CG ARG 526 13.350 18.035 50.801 1.00 82.46 C ATOM 65 CD ARG 526 14.295 18.955 51.581 1.00 82.46 C ATOM 66 NE ARG 526 14.521 18.305 52.900 1.00 82.46 N ATOM 67 CZ ARG 526 13.921 18.806 54.018 1.00 82.46 C ATOM 68 NH1 ARG 526 13.304 20.023 53.976 1.00 82.46 N ATOM 69 NH2 ARG 526 13.942 18.078 55.172 1.00 82.46 N ATOM 70 C ARG 526 10.208 16.187 51.985 1.00 82.46 C ATOM 71 O ARG 526 10.377 15.315 52.834 1.00 82.46 O ATOM 72 N ASP 527 9.068 16.901 51.902 1.00 67.96 N ATOM 73 CA ASP 527 8.023 16.652 52.849 1.00 67.96 C ATOM 74 CB ASP 527 6.891 17.703 52.825 1.00 67.96 C ATOM 75 CG ASP 527 6.378 17.896 51.407 1.00 67.96 C ATOM 76 OD1 ASP 527 6.107 16.898 50.692 1.00 67.96 O ATOM 77 OD2 ASP 527 6.274 19.083 51.004 1.00 67.96 O ATOM 78 C ASP 527 7.494 15.252 52.718 1.00 67.96 C ATOM 79 O ASP 527 7.267 14.592 53.720 1.00 67.96 O ATOM 80 N GLY 528 7.305 14.735 51.491 1.00 29.37 N ATOM 81 CA GLY 528 6.839 13.387 51.388 1.00 29.37 C ATOM 82 C GLY 528 5.347 13.402 51.327 1.00 29.37 C ATOM 83 O GLY 528 4.737 12.401 50.954 1.00 29.37 O ATOM 84 N THR 529 4.717 14.546 51.660 1.00 89.65 N ATOM 85 CA THR 529 3.285 14.591 51.604 1.00 89.65 C ATOM 86 CB THR 529 2.692 15.932 51.952 1.00 89.65 C ATOM 87 OG1 THR 529 3.330 16.960 51.212 1.00 89.65 O ATOM 88 CG2 THR 529 2.790 16.183 53.463 1.00 89.65 C ATOM 89 C THR 529 2.888 14.305 50.205 1.00 89.65 C ATOM 90 O THR 529 1.959 13.542 49.956 1.00 89.65 O ATOM 91 N ARG 530 3.596 14.896 49.233 1.00173.33 N ATOM 92 CA ARG 530 3.121 14.614 47.925 1.00173.33 C ATOM 93 CB ARG 530 2.567 15.838 47.176 1.00173.33 C ATOM 94 CG ARG 530 1.167 16.232 47.645 1.00173.33 C ATOM 95 CD ARG 530 1.155 16.832 49.051 1.00173.33 C ATOM 96 NE ARG 530 -0.260 16.889 49.511 1.00173.33 N ATOM 97 CZ ARG 530 -0.587 17.641 50.600 1.00173.33 C ATOM 98 NH1 ARG 530 0.368 18.411 51.200 1.00173.33 N ATOM 99 NH2 ARG 530 -1.865 17.623 51.082 1.00173.33 N ATOM 100 C ARG 530 4.202 14.032 47.102 1.00173.33 C ATOM 101 O ARG 530 5.382 14.353 47.249 1.00173.33 O ATOM 102 N CYS 531 3.784 13.097 46.229 1.00 62.61 N ATOM 103 CA CYS 531 4.656 12.511 45.267 1.00 62.61 C ATOM 104 CB CYS 531 4.302 11.062 44.887 1.00 62.61 C ATOM 105 SG CYS 531 4.257 9.965 46.329 1.00 62.61 S ATOM 106 C CYS 531 4.366 13.312 44.056 1.00 62.61 C ATOM 107 O CYS 531 3.211 13.630 43.786 1.00 62.61 O ATOM 108 N ILE 532 5.411 13.706 43.313 1.00 68.02 N ATOM 109 CA ILE 532 5.119 14.446 42.130 1.00 68.02 C ATOM 110 CB ILE 532 5.668 15.848 42.125 1.00 68.02 C ATOM 111 CG1 ILE 532 7.197 15.843 42.032 1.00 68.02 C ATOM 112 CG2 ILE 532 5.179 16.554 43.406 1.00 68.02 C ATOM 113 CD1 ILE 532 7.759 17.226 41.716 1.00 68.02 C ATOM 114 C ILE 532 5.784 13.682 41.039 1.00 68.02 C ATOM 115 O ILE 532 6.713 12.916 41.291 1.00 68.02 O ATOM 116 N SER 533 5.321 13.820 39.793 1.00118.41 N ATOM 117 CA SER 533 5.990 12.981 38.852 1.00118.41 C ATOM 118 CB SER 533 5.282 12.844 37.492 1.00118.41 C ATOM 119 OG SER 533 5.329 14.074 36.790 1.00118.41 O ATOM 120 C SER 533 7.355 13.518 38.621 1.00118.41 C ATOM 121 O SER 533 7.687 14.657 38.951 1.00118.41 O ATOM 122 N VAL 534 8.206 12.683 37.993 1.00259.43 N ATOM 123 CA VAL 534 9.524 13.099 37.643 1.00259.43 C ATOM 124 CB VAL 534 10.385 12.005 37.083 1.00259.43 C ATOM 125 CG1 VAL 534 10.588 10.942 38.172 1.00259.43 C ATOM 126 CG2 VAL 534 9.723 11.476 35.796 1.00259.43 C ATOM 127 C VAL 534 9.291 14.045 36.524 1.00259.43 C ATOM 128 O VAL 534 8.148 14.306 36.160 1.00259.43 O ATOM 129 N SER 535 10.339 14.684 36.007 1.00249.82 N ATOM 130 CA SER 535 10.127 15.577 34.900 1.00249.82 C ATOM 131 CB SER 535 9.232 15.020 33.776 1.00249.82 C ATOM 132 OG SER 535 9.851 13.881 33.203 1.00249.82 O ATOM 133 C SER 535 9.556 16.869 35.399 1.00249.82 C ATOM 134 O SER 535 9.750 17.913 34.780 1.00249.82 O ATOM 135 N GLN 536 8.786 16.811 36.506 1.00 92.56 N ATOM 136 CA GLN 536 8.205 17.917 37.198 1.00 92.56 C ATOM 137 CB GLN 536 7.093 17.515 38.175 1.00 92.56 C ATOM 138 CG GLN 536 5.865 16.987 37.434 1.00 92.56 C ATOM 139 CD GLN 536 4.707 16.883 38.416 1.00 92.56 C ATOM 140 OE1 GLN 536 4.907 16.710 39.620 1.00 92.56 O ATOM 141 NE2 GLN 536 3.463 16.999 37.891 1.00 92.56 N ATOM 142 C GLN 536 9.290 18.618 37.944 1.00 92.56 C ATOM 143 O GLN 536 9.123 19.752 38.386 1.00 92.56 O ATOM 144 N GLN 537 10.400 17.904 38.197 1.00 70.09 N ATOM 145 CA GLN 537 11.516 18.496 38.878 1.00 70.09 C ATOM 146 CB GLN 537 12.616 17.467 39.201 1.00 70.09 C ATOM 147 CG GLN 537 12.132 16.313 40.081 1.00 70.09 C ATOM 148 CD GLN 537 13.210 15.254 40.067 1.00 70.09 C ATOM 149 OE1 GLN 537 14.215 15.357 40.772 1.00 70.09 O ATOM 150 NE2 GLN 537 12.994 14.206 39.224 1.00 70.09 N ATOM 151 C GLN 537 12.133 19.514 37.954 1.00 70.09 C ATOM 152 O GLN 537 12.366 19.241 36.778 1.00 70.09 O ATOM 153 N CYS 538 12.416 20.724 38.483 1.00105.09 N ATOM 154 CA CYS 538 13.056 21.813 37.779 1.00105.09 C ATOM 155 CB CYS 538 14.483 21.501 37.284 1.00105.09 C ATOM 156 SG CYS 538 15.655 21.360 38.662 1.00105.09 S ATOM 157 C CYS 538 12.254 22.282 36.600 1.00105.09 C ATOM 158 O CYS 538 12.816 22.843 35.655 1.00105.09 O ATOM 159 N ASP 539 10.928 22.065 36.613 1.00 98.14 N ATOM 160 CA ASP 539 10.071 22.527 35.553 1.00 98.14 C ATOM 161 CB ASP 539 8.767 21.719 35.353 1.00 98.14 C ATOM 162 CG ASP 539 7.855 21.811 36.565 1.00 98.14 C ATOM 163 OD1 ASP 539 8.192 22.573 37.506 1.00 98.14 O ATOM 164 OD2 ASP 539 6.811 21.108 36.563 1.00 98.14 O ATOM 165 C ASP 539 9.802 24.001 35.673 1.00 98.14 C ATOM 166 O ASP 539 9.276 24.606 34.742 1.00 98.14 O ATOM 167 N GLY 540 10.078 24.622 36.837 1.00 38.10 N ATOM 168 CA GLY 540 9.888 26.042 36.910 1.00 38.10 C ATOM 169 C GLY 540 8.589 26.324 37.581 1.00 38.10 C ATOM 170 O GLY 540 8.184 27.480 37.690 1.00 38.10 O ATOM 171 N HIS 541 7.875 25.266 38.010 1.00146.64 N ATOM 172 CA HIS 541 6.690 25.524 38.768 1.00146.64 C ATOM 173 ND1 HIS 541 5.548 24.134 35.833 1.00146.64 N ATOM 174 CG HIS 541 5.126 24.134 37.145 1.00146.64 C ATOM 175 CB HIS 541 5.327 25.310 38.058 1.00146.64 C ATOM 176 NE2 HIS 541 4.468 22.217 36.142 1.00146.64 N ATOM 177 CD2 HIS 541 4.466 22.951 37.320 1.00146.64 C ATOM 178 CE1 HIS 541 5.132 22.970 35.284 1.00146.64 C ATOM 179 C HIS 541 6.764 24.736 40.038 1.00146.64 C ATOM 180 O HIS 541 7.337 23.652 40.083 1.00146.64 O ATOM 181 N SER 542 6.179 25.297 41.116 1.00101.52 N ATOM 182 CA SER 542 6.285 24.687 42.410 1.00101.52 C ATOM 183 CB SER 542 6.122 25.693 43.573 1.00101.52 C ATOM 184 OG SER 542 4.842 26.305 43.534 1.00101.52 O ATOM 185 C SER 542 5.231 23.642 42.577 1.00101.52 C ATOM 186 O SER 542 4.066 23.938 42.838 1.00101.52 O ATOM 187 N ASP 543 5.637 22.376 42.363 1.00 91.64 N ATOM 188 CA ASP 543 4.819 21.210 42.564 1.00 91.64 C ATOM 189 CB ASP 543 5.424 19.956 41.917 1.00 91.64 C ATOM 190 CG ASP 543 5.233 20.033 40.416 1.00 91.64 C ATOM 191 OD1 ASP 543 4.082 19.789 39.967 1.00 91.64 O ATOM 192 OD2 ASP 543 6.225 20.343 39.702 1.00 91.64 O ATOM 193 C ASP 543 4.722 20.886 44.022 1.00 91.64 C ATOM 194 O ASP 543 3.667 20.482 44.507 1.00 91.64 O ATOM 195 N CYS 544 5.845 21.035 44.753 1.00 68.34 N ATOM 196 CA CYS 544 5.963 20.619 46.123 1.00 68.34 C ATOM 197 CB CYS 544 7.408 20.225 46.470 1.00 68.34 C ATOM 198 SG CYS 544 7.936 18.706 45.635 1.00 68.34 S ATOM 199 C CYS 544 5.626 21.754 47.030 1.00 68.34 C ATOM 200 O CYS 544 5.945 22.911 46.761 1.00 68.34 O ATOM 201 N SER 545 4.979 21.410 48.163 1.00 38.23 N ATOM 202 CA SER 545 4.575 22.367 49.154 1.00 38.23 C ATOM 203 CB SER 545 3.958 21.699 50.394 1.00 38.23 C ATOM 204 OG SER 545 2.853 20.878 50.036 1.00 38.23 O ATOM 205 C SER 545 5.821 23.042 49.630 1.00 38.23 C ATOM 206 O SER 545 5.894 24.268 49.690 1.00 38.23 O ATOM 207 N ASP 546 6.842 22.231 49.967 1.00 76.45 N ATOM 208 CA ASP 546 8.098 22.721 50.458 1.00 76.45 C ATOM 209 CB ASP 546 8.998 21.619 51.061 1.00 76.45 C ATOM 210 CG ASP 546 9.259 20.503 50.054 1.00 76.45 C ATOM 211 OD1 ASP 546 8.677 20.539 48.939 1.00 76.45 O ATOM 212 OD2 ASP 546 10.043 19.582 50.406 1.00 76.45 O ATOM 213 C ASP 546 8.824 23.468 49.377 1.00 76.45 C ATOM 214 O ASP 546 9.649 24.328 49.669 1.00 76.45 O ATOM 215 N GLY 547 8.575 23.144 48.091 1.00 35.07 N ATOM 216 CA GLY 547 9.219 23.878 47.029 1.00 35.07 C ATOM 217 C GLY 547 10.538 23.245 46.717 1.00 35.07 C ATOM 218 O GLY 547 11.345 23.800 45.972 1.00 35.07 O ATOM 219 N ASP 548 10.767 22.042 47.274 1.00147.16 N ATOM 220 CA ASP 548 11.996 21.317 47.125 1.00147.16 C ATOM 221 CB ASP 548 12.124 20.123 48.081 1.00147.16 C ATOM 222 CG ASP 548 13.590 19.719 48.114 1.00147.16 C ATOM 223 OD1 ASP 548 14.455 20.603 48.350 1.00147.16 O ATOM 224 OD2 ASP 548 13.864 18.509 47.876 1.00147.16 O ATOM 225 C ASP 548 12.173 20.862 45.708 1.00147.16 C ATOM 226 O ASP 548 13.280 20.516 45.304 1.00147.16 O ATOM 227 N ASP 549 11.081 20.763 44.923 1.00 88.77 N ATOM 228 CA ASP 549 11.235 20.372 43.546 1.00 88.77 C ATOM 229 CB ASP 549 9.888 20.093 42.831 1.00 88.77 C ATOM 230 CG ASP 549 8.984 21.319 42.793 1.00 88.77 C ATOM 231 OD1 ASP 549 8.635 21.833 43.891 1.00 88.77 O ATOM 232 OD2 ASP 549 8.616 21.748 41.664 1.00 88.77 O ATOM 233 C ASP 549 12.006 21.416 42.769 1.00 88.77 C ATOM 234 O ASP 549 12.716 21.072 41.826 1.00 88.77 O ATOM 235 N GLU 550 11.776 22.716 43.060 1.00140.47 N ATOM 236 CA GLU 550 12.418 23.865 42.453 1.00140.47 C ATOM 237 CB GLU 550 11.465 25.070 42.364 1.00140.47 C ATOM 238 CG GLU 550 10.428 24.859 41.261 1.00140.47 C ATOM 239 CD GLU 550 11.219 24.418 40.035 1.00140.47 C ATOM 240 OE1 GLU 550 12.204 25.132 39.697 1.00140.47 O ATOM 241 OE2 GLU 550 10.881 23.363 39.436 1.00140.47 O ATOM 242 C GLU 550 13.718 24.308 43.086 1.00140.47 C ATOM 243 O GLU 550 14.601 24.827 42.403 1.00140.47 O ATOM 244 N GLU 551 13.882 24.106 44.404 1.00 64.96 N ATOM 245 CA GLU 551 14.944 24.756 45.137 1.00 64.96 C ATOM 246 CB GLU 551 15.047 24.249 46.586 1.00 64.96 C ATOM 247 CG GLU 551 13.861 24.570 47.494 1.00 64.96 C ATOM 248 CD GLU 551 14.164 23.921 48.840 1.00 64.96 C ATOM 249 OE1 GLU 551 15.152 23.139 48.893 1.00 64.96 O ATOM 250 OE2 GLU 551 13.424 24.192 49.820 1.00 64.96 O ATOM 251 C GLU 551 16.305 24.491 44.571 1.00 64.96 C ATOM 252 O GLU 551 17.086 25.409 44.330 1.00 64.96 O ATOM 253 N HIS 552 16.605 23.208 44.328 1.00 87.81 N ATOM 254 CA HIS 552 17.905 22.716 43.982 1.00 87.81 C ATOM 255 ND1 HIS 552 18.163 19.639 46.183 1.00 87.81 N ATOM 256 CG HIS 552 17.778 20.820 45.588 1.00 87.81 C ATOM 257 CB HIS 552 18.020 21.189 44.148 0.15 87.81 C ATOM 258 NE2 HIS 552 17.120 20.827 47.750 1.00 87.81 N ATOM 259 CD2 HIS 552 17.143 21.530 46.561 1.00 87.81 C ATOM 260 CE1 HIS 552 17.744 19.700 47.475 1.00 87.81 C ATOM 261 C HIS 552 18.332 23.130 42.612 1.00 87.81 C ATOM 262 O HIS 552 19.521 23.098 42.308 1.00 87.81 O ATOM 263 N CYS 553 17.391 23.512 41.743 1.00 52.79 N ATOM 264 CA CYS 553 17.712 23.780 40.369 1.00 52.79 C ATOM 265 CB CYS 553 16.452 24.153 39.580 1.00 52.79 C ATOM 266 SG CYS 553 15.136 22.927 39.844 1.00 52.79 S ATOM 267 C CYS 553 18.723 24.885 40.241 1.00 52.79 C ATOM 268 O CYS 553 19.630 24.789 39.416 1.00 52.79 O ATOM 269 N ASP 554 18.608 25.959 41.052 1.00 73.54 N ATOM 270 CA ASP 554 19.514 27.073 40.962 1.00 73.54 C ATOM 271 CB ASP 554 21.004 26.682 40.888 1.00 73.54 C ATOM 272 CG ASP 554 21.875 27.941 40.907 1.00 73.54 C ATOM 273 OD1 ASP 554 21.337 29.082 40.858 1.00 73.54 O ATOM 274 OD2 ASP 554 23.119 27.761 40.968 1.00 73.54 O ATOM 275 C ASP 554 19.167 27.843 39.700 1.00 73.54 C ATOM 276 O ASP 554 19.607 27.436 38.591 1.00 73.54 O ATOM 277 OXT ASP 554 18.450 28.868 39.838 1.00 73.54 O