USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 159 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 447 LYS NZ :NH3+ 170:sc= -0.0228 (180deg=-0.168) USER MOD Single : A 449 LYS NZ :NH3+ 149:sc= 1.21 (180deg=0.738) USER MOD Single : A 452 LYS NZ :NH3+ 166:sc= -0.0233 (180deg=-0.213) USER MOD Single : A 455 LYS NZ :NH3+ -131:sc= -0.131 (180deg=-0.691) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ -174:sc= 1.21 (180deg=1.2) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.158 -2.031 2.736 1.00 0.00 N ATOM 344 CA CYS A 446 3.485 -1.563 2.396 1.00 0.00 C ATOM 345 C CYS A 446 3.591 -0.069 2.676 1.00 0.00 C ATOM 346 O CYS A 446 4.463 0.360 3.430 1.00 0.00 O ATOM 347 CB CYS A 446 3.775 -1.846 0.924 1.00 0.00 C ATOM 348 SG CYS A 446 3.553 -3.589 0.449 1.00 0.00 S ATOM 0 HA CYS A 446 4.219 -2.090 3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.122 -1.226 0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.799 -1.547 0.702 1.00 0.00 H new ATOM 353 N LYS A 447 2.604 0.687 2.168 1.00 0.00 N ATOM 354 CA LYS A 447 2.487 2.133 2.385 1.00 0.00 C ATOM 355 C LYS A 447 3.711 2.912 1.883 1.00 0.00 C ATOM 356 O LYS A 447 4.845 2.453 1.973 1.00 0.00 O ATOM 357 CB LYS A 447 2.212 2.423 3.860 1.00 0.00 C ATOM 358 CG LYS A 447 2.091 3.902 4.196 1.00 0.00 C ATOM 359 CD LYS A 447 1.625 4.113 5.627 1.00 0.00 C ATOM 360 CE LYS A 447 1.573 5.588 5.983 1.00 0.00 C ATOM 361 NZ LYS A 447 0.647 6.352 5.102 1.00 0.00 N ATOM 0 H LYS A 447 1.857 0.304 1.588 1.00 0.00 H new ATOM 0 HA LYS A 447 1.643 2.483 1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 447 1.290 1.920 4.151 1.00 0.00 H new ATOM 0 HB3 LYS A 447 3.014 1.991 4.459 1.00 0.00 H new ATOM 0 HG2 LYS A 447 3.055 4.389 4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.388 4.375 3.510 1.00 0.00 H new ATOM 0 HD2 LYS A 447 0.637 3.671 5.758 1.00 0.00 H new ATOM 0 HD3 LYS A 447 2.299 3.596 6.310 1.00 0.00 H new ATOM 0 HE2 LYS A 447 1.257 5.698 7.020 1.00 0.00 H new ATOM 0 HE3 LYS A 447 2.574 6.013 5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 0.515 7.310 5.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 1.050 6.414 4.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -0.272 5.866 5.060 1.00 0.00 H new ATOM 375 N GLY A 448 3.469 4.111 1.370 1.00 0.00 N ATOM 376 CA GLY A 448 4.539 4.959 0.872 1.00 0.00 C ATOM 377 C GLY A 448 5.376 5.564 1.982 1.00 0.00 C ATOM 378 O GLY A 448 5.572 6.779 2.034 1.00 0.00 O ATOM 0 H GLY A 448 2.537 4.518 1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 448 5.183 4.375 0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 448 4.111 5.760 0.269 1.00 0.00 H new ATOM 382 N LYS A 449 5.851 4.710 2.876 1.00 0.00 N ATOM 383 CA LYS A 449 6.679 5.124 4.006 1.00 0.00 C ATOM 384 C LYS A 449 8.093 5.467 3.535 1.00 0.00 C ATOM 385 O LYS A 449 8.305 5.792 2.368 1.00 0.00 O ATOM 386 CB LYS A 449 6.745 3.992 5.039 1.00 0.00 C ATOM 387 CG LYS A 449 5.419 3.294 5.263 1.00 0.00 C ATOM 388 CD LYS A 449 5.525 2.190 6.302 1.00 0.00 C ATOM 389 CE LYS A 449 6.310 1.000 5.774 1.00 0.00 C ATOM 390 NZ LYS A 449 6.408 -0.082 6.784 1.00 0.00 N ATOM 0 H LYS A 449 5.674 3.706 2.841 1.00 0.00 H new ATOM 0 HA LYS A 449 6.234 6.010 4.459 1.00 0.00 H new ATOM 0 HB2 LYS A 449 7.482 3.258 4.714 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.097 4.398 5.988 1.00 0.00 H new ATOM 0 HG2 LYS A 449 4.675 4.023 5.584 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.067 2.873 4.321 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.009 2.578 7.198 1.00 0.00 H new ATOM 0 HD3 LYS A 449 4.526 1.867 6.594 1.00 0.00 H new ATOM 0 HE2 LYS A 449 5.829 0.616 4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 449 7.311 1.322 5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 6.449 -1.003 6.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 7.269 0.050 7.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 5.575 -0.053 7.406 1.00 0.00 H new ATOM 404 N GLY A 450 9.068 5.305 4.417 1.00 0.00 N ATOM 405 CA GLY A 450 10.448 5.482 4.035 1.00 0.00 C ATOM 406 C GLY A 450 11.006 4.228 3.397 1.00 0.00 C ATOM 407 O GLY A 450 10.467 3.138 3.602 1.00 0.00 O ATOM 0 H GLY A 450 8.924 5.053 5.395 1.00 0.00 H new ATOM 0 HA2 GLY A 450 10.531 6.315 3.337 1.00 0.00 H new ATOM 0 HA3 GLY A 450 11.040 5.741 4.913 1.00 0.00 H new ATOM 411 N GLU A 451 12.042 4.383 2.588 1.00 0.00 N ATOM 412 CA GLU A 451 12.639 3.262 1.874 1.00 0.00 C ATOM 413 C GLU A 451 13.235 2.243 2.841 1.00 0.00 C ATOM 414 O GLU A 451 13.104 1.037 2.641 1.00 0.00 O ATOM 415 CB GLU A 451 13.722 3.767 0.929 1.00 0.00 C ATOM 416 CG GLU A 451 14.264 2.705 -0.007 1.00 0.00 C ATOM 417 CD GLU A 451 15.470 3.181 -0.781 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.399 4.267 -1.403 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.494 2.475 -0.778 1.00 0.00 O ATOM 0 H GLU A 451 12.491 5.281 2.408 1.00 0.00 H new ATOM 0 HA GLU A 451 11.853 2.770 1.302 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.319 4.588 0.336 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.545 4.172 1.518 1.00 0.00 H new ATOM 0 HG2 GLU A 451 14.532 1.819 0.569 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.482 2.407 -0.705 1.00 0.00 H new ATOM 426 N LYS A 452 13.890 2.732 3.884 1.00 0.00 N ATOM 427 CA LYS A 452 14.500 1.859 4.874 1.00 0.00 C ATOM 428 C LYS A 452 13.428 1.140 5.685 1.00 0.00 C ATOM 429 O LYS A 452 13.590 -0.026 6.054 1.00 0.00 O ATOM 430 CB LYS A 452 15.429 2.652 5.795 1.00 0.00 C ATOM 431 CG LYS A 452 16.546 3.368 5.048 1.00 0.00 C ATOM 432 CD LYS A 452 17.488 4.092 5.999 1.00 0.00 C ATOM 433 CE LYS A 452 18.285 3.117 6.851 1.00 0.00 C ATOM 434 NZ LYS A 452 19.199 2.274 6.034 1.00 0.00 N ATOM 0 H LYS A 452 14.012 3.728 4.066 1.00 0.00 H new ATOM 0 HA LYS A 452 15.096 1.111 4.350 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.842 3.385 6.348 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.867 1.975 6.529 1.00 0.00 H new ATOM 0 HG2 LYS A 452 17.110 2.646 4.458 1.00 0.00 H new ATOM 0 HG3 LYS A 452 16.115 4.084 4.348 1.00 0.00 H new ATOM 0 HD2 LYS A 452 18.172 4.719 5.427 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.913 4.755 6.646 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.866 3.672 7.587 1.00 0.00 H new ATOM 0 HE3 LYS A 452 17.599 2.475 7.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 19.884 1.800 6.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 18.645 1.559 5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 19.707 2.873 5.353 1.00 0.00 H new ATOM 448 N ASP A 453 12.314 1.824 5.916 1.00 0.00 N ATOM 449 CA ASP A 453 11.186 1.226 6.624 1.00 0.00 C ATOM 450 C ASP A 453 10.527 0.170 5.741 1.00 0.00 C ATOM 451 O ASP A 453 10.397 -0.987 6.143 1.00 0.00 O ATOM 452 CB ASP A 453 10.162 2.293 7.018 1.00 0.00 C ATOM 453 CG ASP A 453 9.207 1.804 8.091 1.00 0.00 C ATOM 454 OD1 ASP A 453 8.631 0.711 7.934 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.020 2.521 9.096 1.00 0.00 O ATOM 0 H ASP A 453 12.166 2.790 5.625 1.00 0.00 H new ATOM 0 HA ASP A 453 11.557 0.757 7.535 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.684 3.180 7.376 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.594 2.591 6.137 1.00 0.00 H new ATOM 460 N CYS A 454 10.197 0.565 4.512 1.00 0.00 N ATOM 461 CA CYS A 454 9.658 -0.347 3.506 1.00 0.00 C ATOM 462 C CYS A 454 10.569 -1.558 3.320 1.00 0.00 C ATOM 463 O CYS A 454 11.766 -1.418 3.067 1.00 0.00 O ATOM 464 CB CYS A 454 9.507 0.392 2.170 1.00 0.00 C ATOM 465 SG CYS A 454 9.106 -0.684 0.752 1.00 0.00 S ATOM 0 H CYS A 454 10.296 1.527 4.186 1.00 0.00 H new ATOM 0 HA CYS A 454 8.684 -0.698 3.847 1.00 0.00 H new ATOM 0 HB2 CYS A 454 8.725 1.144 2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.434 0.923 1.956 1.00 0.00 H new ATOM 470 N LYS A 455 9.989 -2.745 3.372 1.00 0.00 N ATOM 471 CA LYS A 455 10.739 -3.953 3.077 1.00 0.00 C ATOM 472 C LYS A 455 10.738 -4.178 1.579 1.00 0.00 C ATOM 473 O LYS A 455 9.687 -4.379 0.986 1.00 0.00 O ATOM 474 CB LYS A 455 10.140 -5.176 3.775 1.00 0.00 C ATOM 475 CG LYS A 455 10.428 -5.263 5.265 1.00 0.00 C ATOM 476 CD LYS A 455 9.631 -4.250 6.068 1.00 0.00 C ATOM 477 CE LYS A 455 9.703 -4.554 7.553 1.00 0.00 C ATOM 478 NZ LYS A 455 9.114 -5.883 7.870 1.00 0.00 N ATOM 0 H LYS A 455 9.010 -2.897 3.614 1.00 0.00 H new ATOM 0 HA LYS A 455 11.756 -3.823 3.446 1.00 0.00 H new ATOM 0 HB2 LYS A 455 9.060 -5.169 3.628 1.00 0.00 H new ATOM 0 HB3 LYS A 455 10.521 -6.076 3.292 1.00 0.00 H new ATOM 0 HG2 LYS A 455 10.196 -6.267 5.619 1.00 0.00 H new ATOM 0 HG3 LYS A 455 11.492 -5.103 5.437 1.00 0.00 H new ATOM 0 HD2 LYS A 455 10.016 -3.248 5.879 1.00 0.00 H new ATOM 0 HD3 LYS A 455 8.591 -4.259 5.741 1.00 0.00 H new ATOM 0 HE2 LYS A 455 10.743 -4.529 7.880 1.00 0.00 H new ATOM 0 HE3 LYS A 455 9.175 -3.780 8.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 8.449 -5.787 8.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 8.609 -6.247 7.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 9.872 -6.545 8.132 1.00 0.00 H new ATOM 492 N SER A 456 11.912 -4.138 0.973 1.00 0.00 N ATOM 493 CA SER A 456 12.036 -4.327 -0.464 1.00 0.00 C ATOM 494 C SER A 456 11.647 -5.749 -0.899 1.00 0.00 C ATOM 495 O SER A 456 10.887 -5.908 -1.854 1.00 0.00 O ATOM 496 CB SER A 456 13.454 -3.982 -0.918 1.00 0.00 C ATOM 497 OG SER A 456 13.799 -2.665 -0.517 1.00 0.00 O ATOM 0 H SER A 456 12.796 -3.976 1.455 1.00 0.00 H new ATOM 0 HA SER A 456 11.334 -3.649 -0.950 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.161 -4.694 -0.493 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.526 -4.069 -2.002 1.00 0.00 H new ATOM 0 HG SER A 456 14.710 -2.461 -0.814 1.00 0.00 H new ATOM 503 N PRO A 457 12.137 -6.815 -0.221 1.00 0.00 N ATOM 504 CA PRO A 457 11.754 -8.189 -0.565 1.00 0.00 C ATOM 505 C PRO A 457 10.241 -8.391 -0.479 1.00 0.00 C ATOM 506 O PRO A 457 9.636 -9.056 -1.322 1.00 0.00 O ATOM 507 CB PRO A 457 12.475 -9.045 0.486 1.00 0.00 C ATOM 508 CG PRO A 457 12.826 -8.106 1.587 1.00 0.00 C ATOM 509 CD PRO A 457 13.061 -6.782 0.931 1.00 0.00 C ATOM 0 HA PRO A 457 12.026 -8.448 -1.588 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.833 -9.849 0.845 1.00 0.00 H new ATOM 0 HB3 PRO A 457 13.367 -9.512 0.068 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.021 -8.043 2.319 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.716 -8.442 2.120 1.00 0.00 H new ATOM 0 HD2 PRO A 457 12.839 -5.953 1.603 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.098 -6.667 0.614 1.00 0.00 H new ATOM 517 N ASP A 458 9.633 -7.770 0.524 1.00 0.00 N ATOM 518 CA ASP A 458 8.193 -7.855 0.734 1.00 0.00 C ATOM 519 C ASP A 458 7.437 -6.962 -0.252 1.00 0.00 C ATOM 520 O ASP A 458 6.464 -7.390 -0.871 1.00 0.00 O ATOM 521 CB ASP A 458 7.853 -7.448 2.175 1.00 0.00 C ATOM 522 CG ASP A 458 6.435 -7.804 2.600 1.00 0.00 C ATOM 523 OD1 ASP A 458 5.725 -8.508 1.846 1.00 0.00 O ATOM 524 OD2 ASP A 458 6.037 -7.405 3.717 1.00 0.00 O ATOM 0 H ASP A 458 10.121 -7.196 1.212 1.00 0.00 H new ATOM 0 HA ASP A 458 7.883 -8.886 0.563 1.00 0.00 H new ATOM 0 HB2 ASP A 458 8.557 -7.930 2.854 1.00 0.00 H new ATOM 0 HB3 ASP A 458 7.994 -6.372 2.281 1.00 0.00 H new ATOM 529 N CYS A 459 7.874 -5.715 -0.380 1.00 0.00 N ATOM 530 CA CYS A 459 7.174 -4.741 -1.209 1.00 0.00 C ATOM 531 C CYS A 459 8.134 -4.033 -2.156 1.00 0.00 C ATOM 532 O CYS A 459 9.264 -3.718 -1.790 1.00 0.00 O ATOM 533 CB CYS A 459 6.478 -3.715 -0.315 1.00 0.00 C ATOM 534 SG CYS A 459 5.335 -4.438 0.906 1.00 0.00 S ATOM 0 H CYS A 459 8.710 -5.354 0.080 1.00 0.00 H new ATOM 0 HA CYS A 459 6.434 -5.270 -1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.236 -3.136 0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 459 5.925 -3.017 -0.944 1.00 0.00 H new ATOM 539 N LYS A 460 7.672 -3.763 -3.368 1.00 0.00 N ATOM 540 CA LYS A 460 8.489 -3.071 -4.352 1.00 0.00 C ATOM 541 C LYS A 460 8.554 -1.580 -4.055 1.00 0.00 C ATOM 542 O LYS A 460 7.530 -0.931 -3.827 1.00 0.00 O ATOM 543 CB LYS A 460 7.946 -3.300 -5.763 1.00 0.00 C ATOM 544 CG LYS A 460 8.733 -2.571 -6.840 1.00 0.00 C ATOM 545 CD LYS A 460 8.288 -2.974 -8.232 1.00 0.00 C ATOM 546 CE LYS A 460 6.832 -2.619 -8.483 1.00 0.00 C ATOM 547 NZ LYS A 460 6.337 -3.172 -9.770 1.00 0.00 N ATOM 0 H LYS A 460 6.738 -4.012 -3.693 1.00 0.00 H new ATOM 0 HA LYS A 460 9.498 -3.480 -4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.954 -4.369 -5.978 1.00 0.00 H new ATOM 0 HB3 LYS A 460 6.906 -2.975 -5.801 1.00 0.00 H new ATOM 0 HG2 LYS A 460 8.609 -1.495 -6.716 1.00 0.00 H new ATOM 0 HG3 LYS A 460 9.795 -2.785 -6.722 1.00 0.00 H new ATOM 0 HD2 LYS A 460 8.916 -2.478 -8.972 1.00 0.00 H new ATOM 0 HD3 LYS A 460 8.428 -4.047 -8.362 1.00 0.00 H new ATOM 0 HE2 LYS A 460 6.220 -3.000 -7.666 1.00 0.00 H new ATOM 0 HE3 LYS A 460 6.719 -1.535 -8.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 5.340 -2.906 -9.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 6.904 -2.789 -10.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 6.420 -4.209 -9.757 1.00 0.00 H new ATOM 561 N TRP A 461 9.755 -1.037 -4.118 1.00 0.00 N ATOM 562 CA TRP A 461 9.957 0.388 -3.932 1.00 0.00 C ATOM 563 C TRP A 461 10.181 1.050 -5.285 1.00 0.00 C ATOM 564 O TRP A 461 11.138 0.723 -5.989 1.00 0.00 O ATOM 565 CB TRP A 461 11.164 0.635 -3.022 1.00 0.00 C ATOM 566 CG TRP A 461 11.400 2.081 -2.713 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.293 2.914 -3.324 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.756 2.858 -1.698 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.227 4.165 -2.765 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.296 4.156 -1.764 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.771 2.588 -0.743 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.883 5.172 -0.913 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.367 3.600 0.101 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.923 4.879 0.010 1.00 0.00 C ATOM 0 H TRP A 461 10.610 -1.564 -4.297 1.00 0.00 H new ATOM 0 HA TRP A 461 9.072 0.817 -3.462 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.021 0.092 -2.088 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.055 0.224 -3.496 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.954 2.630 -4.129 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.783 4.971 -3.050 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.334 1.603 -0.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.308 6.162 -0.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.609 3.402 0.844 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.585 5.652 0.685 1.00 0.00 H new ATOM 585 N GLU A 462 9.316 1.987 -5.643 1.00 0.00 N ATOM 586 CA GLU A 462 9.457 2.701 -6.904 1.00 0.00 C ATOM 587 C GLU A 462 8.687 4.006 -6.869 1.00 0.00 C ATOM 588 O GLU A 462 7.628 4.094 -6.248 1.00 0.00 O ATOM 589 CB GLU A 462 8.982 1.851 -8.083 1.00 0.00 C ATOM 590 CG GLU A 462 7.512 1.464 -8.020 1.00 0.00 C ATOM 591 CD GLU A 462 6.980 0.991 -9.355 1.00 0.00 C ATOM 592 OE1 GLU A 462 7.737 1.010 -10.347 1.00 0.00 O ATOM 593 OE2 GLU A 462 5.795 0.613 -9.423 1.00 0.00 O ATOM 0 H GLU A 462 8.513 2.270 -5.082 1.00 0.00 H new ATOM 0 HA GLU A 462 10.517 2.915 -7.041 1.00 0.00 H new ATOM 0 HB2 GLU A 462 9.163 2.399 -9.008 1.00 0.00 H new ATOM 0 HB3 GLU A 462 9.584 0.943 -8.128 1.00 0.00 H new ATOM 0 HG2 GLU A 462 7.379 0.676 -7.279 1.00 0.00 H new ATOM 0 HG3 GLU A 462 6.928 2.320 -7.683 1.00 0.00 H new ATOM 600 N GLY A 463 9.249 5.023 -7.502 1.00 0.00 N ATOM 601 CA GLY A 463 8.625 6.329 -7.515 1.00 0.00 C ATOM 602 C GLY A 463 8.476 6.908 -6.124 1.00 0.00 C ATOM 603 O GLY A 463 7.537 7.655 -5.849 1.00 0.00 O ATOM 0 H GLY A 463 10.132 4.967 -8.010 1.00 0.00 H new ATOM 0 HA2 GLY A 463 9.220 7.007 -8.127 1.00 0.00 H new ATOM 0 HA3 GLY A 463 7.643 6.256 -7.983 1.00 0.00 H new ATOM 607 N GLY A 464 9.419 6.575 -5.253 1.00 0.00 N ATOM 608 CA GLY A 464 9.397 7.075 -3.893 1.00 0.00 C ATOM 609 C GLY A 464 8.184 6.610 -3.111 1.00 0.00 C ATOM 610 O GLY A 464 7.585 7.386 -2.367 1.00 0.00 O ATOM 0 H GLY A 464 10.205 5.962 -5.467 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.301 6.751 -3.378 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.415 8.165 -3.912 1.00 0.00 H new ATOM 614 N THR A 465 7.824 5.345 -3.271 1.00 0.00 N ATOM 615 CA THR A 465 6.690 4.785 -2.554 1.00 0.00 C ATOM 616 C THR A 465 6.775 3.261 -2.526 1.00 0.00 C ATOM 617 O THR A 465 7.359 2.640 -3.419 1.00 0.00 O ATOM 618 CB THR A 465 5.339 5.237 -3.163 1.00 0.00 C ATOM 619 OG1 THR A 465 4.257 4.839 -2.312 1.00 0.00 O ATOM 620 CG2 THR A 465 5.128 4.654 -4.551 1.00 0.00 C ATOM 0 H THR A 465 8.300 4.689 -3.890 1.00 0.00 H new ATOM 0 HA THR A 465 6.733 5.163 -1.533 1.00 0.00 H new ATOM 0 HB THR A 465 5.364 6.323 -3.247 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.408 5.131 -2.705 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.170 4.993 -4.946 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.930 4.985 -5.210 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.132 3.566 -4.493 1.00 0.00 H new ATOM 628 N CYS A 466 6.290 2.686 -1.437 1.00 0.00 N ATOM 629 CA CYS A 466 6.352 1.250 -1.212 1.00 0.00 C ATOM 630 C CYS A 466 5.029 0.610 -1.611 1.00 0.00 C ATOM 631 O CYS A 466 3.973 1.003 -1.113 1.00 0.00 O ATOM 632 CB CYS A 466 6.640 0.999 0.270 1.00 0.00 C ATOM 633 SG CYS A 466 7.077 -0.712 0.705 1.00 0.00 S ATOM 0 H CYS A 466 5.841 3.204 -0.682 1.00 0.00 H new ATOM 0 HA CYS A 466 7.144 0.809 -1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.455 1.653 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.762 1.289 0.847 1.00 0.00 H new ATOM 638 N LYS A 467 5.070 -0.326 -2.550 1.00 0.00 N ATOM 639 CA LYS A 467 3.846 -0.930 -3.059 1.00 0.00 C ATOM 640 C LYS A 467 3.958 -2.446 -3.131 1.00 0.00 C ATOM 641 O LYS A 467 4.986 -2.983 -3.543 1.00 0.00 O ATOM 642 CB LYS A 467 3.520 -0.382 -4.451 1.00 0.00 C ATOM 643 CG LYS A 467 3.436 1.134 -4.511 1.00 0.00 C ATOM 644 CD LYS A 467 2.987 1.620 -5.882 1.00 0.00 C ATOM 645 CE LYS A 467 3.953 1.185 -6.970 1.00 0.00 C ATOM 646 NZ LYS A 467 3.573 1.719 -8.301 1.00 0.00 N ATOM 0 H LYS A 467 5.929 -0.681 -2.971 1.00 0.00 H new ATOM 0 HA LYS A 467 3.045 -0.674 -2.365 1.00 0.00 H new ATOM 0 HB2 LYS A 467 4.282 -0.722 -5.152 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.571 -0.802 -4.783 1.00 0.00 H new ATOM 0 HG2 LYS A 467 2.739 1.490 -3.753 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.410 1.562 -4.274 1.00 0.00 H new ATOM 0 HD2 LYS A 467 1.993 1.230 -6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 467 2.909 2.707 -5.876 1.00 0.00 H new ATOM 0 HE2 LYS A 467 4.958 1.523 -6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 467 3.984 0.096 -7.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 4.198 1.316 -9.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 2.587 1.461 -8.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 3.667 2.755 -8.299 1.00 0.00 H new ATOM 660 N ASP A 468 2.866 -3.125 -2.806 1.00 0.00 N ATOM 661 CA ASP A 468 2.798 -4.571 -2.932 1.00 0.00 C ATOM 662 C ASP A 468 2.628 -4.951 -4.394 1.00 0.00 C ATOM 663 O ASP A 468 2.242 -4.074 -5.198 1.00 0.00 O ATOM 664 CB ASP A 468 1.633 -5.140 -2.118 1.00 0.00 C ATOM 665 CG ASP A 468 0.284 -4.678 -2.632 1.00 0.00 C ATOM 666 OD1 ASP A 468 -0.023 -3.473 -2.507 1.00 0.00 O ATOM 667 OD2 ASP A 468 -0.469 -5.510 -3.183 1.00 0.00 O ATOM 668 OXT ASP A 468 2.895 -6.117 -4.745 1.00 0.00 O ATOM 0 H ASP A 468 2.012 -2.693 -2.452 1.00 0.00 H new ATOM 0 HA ASP A 468 3.727 -4.991 -2.546 1.00 0.00 H new ATOM 0 HB2 ASP A 468 1.674 -6.229 -2.143 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.743 -4.841 -1.075 1.00 0.00 H new