USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=5 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+ 168:sc= -0.0146 (180deg=-0.217) USER MOD Single : A 449 LYS NZ :NH3+ 160:sc= 0.358 (180deg=-0.0427) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 455 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 456 SER OG : rot 180:sc= 0.00182 USER MOD Single : A 460 LYS NZ :NH3+ 143:sc= 2.42 (180deg=1.36) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 1.941 -1.202 2.589 1.00 0.00 N ATOM 344 CA CYS A 446 3.289 -0.670 2.580 1.00 0.00 C ATOM 345 C CYS A 446 3.289 0.810 2.226 1.00 0.00 C ATOM 346 O CYS A 446 4.345 1.403 2.003 1.00 0.00 O ATOM 347 CB CYS A 446 4.135 -1.446 1.576 1.00 0.00 C ATOM 348 SG CYS A 446 4.694 -3.082 2.157 1.00 0.00 S ATOM 0 HA CYS A 446 3.713 -0.779 3.578 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.559 -1.578 0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.009 -0.848 1.319 1.00 0.00 H new ATOM 353 N LYS A 447 2.115 1.418 2.205 1.00 0.00 N ATOM 354 CA LYS A 447 2.008 2.820 1.843 1.00 0.00 C ATOM 355 C LYS A 447 2.530 3.723 2.959 1.00 0.00 C ATOM 356 O LYS A 447 2.123 3.596 4.113 1.00 0.00 O ATOM 357 CB LYS A 447 0.555 3.177 1.515 1.00 0.00 C ATOM 358 CG LYS A 447 0.355 4.627 1.105 1.00 0.00 C ATOM 359 CD LYS A 447 -1.089 4.909 0.724 1.00 0.00 C ATOM 360 CE LYS A 447 -1.288 6.365 0.326 1.00 0.00 C ATOM 361 NZ LYS A 447 -0.463 6.737 -0.852 1.00 0.00 N ATOM 0 H LYS A 447 1.229 0.967 2.433 1.00 0.00 H new ATOM 0 HA LYS A 447 2.624 2.983 0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.205 2.530 0.710 1.00 0.00 H new ATOM 0 HB3 LYS A 447 -0.066 2.967 2.386 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.649 5.281 1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.006 4.860 0.262 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -1.381 4.262 -0.103 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -1.741 4.668 1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -2.340 6.539 0.101 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -1.031 7.009 1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -0.773 7.661 -1.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 0.537 6.792 -0.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -0.575 6.018 -1.595 1.00 0.00 H new ATOM 375 N GLY A 448 3.368 4.684 2.584 1.00 0.00 N ATOM 376 CA GLY A 448 3.858 5.674 3.527 1.00 0.00 C ATOM 377 C GLY A 448 4.834 5.116 4.548 1.00 0.00 C ATOM 378 O GLY A 448 4.895 5.595 5.681 1.00 0.00 O ATOM 0 H GLY A 448 3.720 4.795 1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 448 4.344 6.479 2.975 1.00 0.00 H new ATOM 0 HA3 GLY A 448 3.010 6.114 4.051 1.00 0.00 H new ATOM 382 N LYS A 449 5.646 4.151 4.142 1.00 0.00 N ATOM 383 CA LYS A 449 6.667 3.616 5.025 1.00 0.00 C ATOM 384 C LYS A 449 7.953 4.416 4.907 1.00 0.00 C ATOM 385 O LYS A 449 8.587 4.751 5.907 1.00 0.00 O ATOM 386 CB LYS A 449 6.950 2.154 4.693 1.00 0.00 C ATOM 387 CG LYS A 449 5.794 1.226 4.997 1.00 0.00 C ATOM 388 CD LYS A 449 6.122 -0.206 4.623 1.00 0.00 C ATOM 389 CE LYS A 449 7.280 -0.744 5.441 1.00 0.00 C ATOM 390 NZ LYS A 449 6.925 -0.888 6.879 1.00 0.00 N ATOM 0 H LYS A 449 5.617 3.727 3.215 1.00 0.00 H new ATOM 0 HA LYS A 449 6.295 3.687 6.047 1.00 0.00 H new ATOM 0 HB2 LYS A 449 7.201 2.073 3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.825 1.826 5.254 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.551 1.280 6.058 1.00 0.00 H new ATOM 0 HG3 LYS A 449 4.909 1.553 4.451 1.00 0.00 H new ATOM 0 HD2 LYS A 449 5.244 -0.833 4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 449 6.369 -0.259 3.563 1.00 0.00 H new ATOM 0 HE2 LYS A 449 7.586 -1.712 5.044 1.00 0.00 H new ATOM 0 HE3 LYS A 449 8.135 -0.075 5.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.584 -1.551 7.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.988 0.039 7.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 5.954 -1.252 6.962 1.00 0.00 H new ATOM 404 N GLY A 450 8.387 4.623 3.675 1.00 0.00 N ATOM 405 CA GLY A 450 9.685 5.217 3.440 1.00 0.00 C ATOM 406 C GLY A 450 10.665 4.163 2.979 1.00 0.00 C ATOM 407 O GLY A 450 10.438 2.980 3.216 1.00 0.00 O ATOM 0 H GLY A 450 7.863 4.390 2.832 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.603 6.002 2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.049 5.688 4.354 1.00 0.00 H new ATOM 411 N GLU A 451 11.648 4.559 2.187 1.00 0.00 N ATOM 412 CA GLU A 451 12.540 3.604 1.535 1.00 0.00 C ATOM 413 C GLU A 451 13.297 2.742 2.545 1.00 0.00 C ATOM 414 O GLU A 451 13.453 1.540 2.339 1.00 0.00 O ATOM 415 CB GLU A 451 13.522 4.336 0.626 1.00 0.00 C ATOM 416 CG GLU A 451 14.283 3.415 -0.313 1.00 0.00 C ATOM 417 CD GLU A 451 15.153 4.171 -1.294 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.144 5.423 -1.270 1.00 0.00 O ATOM 419 OE2 GLU A 451 15.846 3.519 -2.103 1.00 0.00 O ATOM 0 H GLU A 451 11.852 5.536 1.978 1.00 0.00 H new ATOM 0 HA GLU A 451 11.921 2.936 0.936 1.00 0.00 H new ATOM 0 HB2 GLU A 451 12.978 5.074 0.036 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.235 4.884 1.242 1.00 0.00 H new ATOM 0 HG2 GLU A 451 14.906 2.739 0.273 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.574 2.797 -0.864 1.00 0.00 H new ATOM 426 N LYS A 452 13.776 3.350 3.626 1.00 0.00 N ATOM 427 CA LYS A 452 14.524 2.604 4.636 1.00 0.00 C ATOM 428 C LYS A 452 13.610 1.622 5.370 1.00 0.00 C ATOM 429 O LYS A 452 14.001 0.488 5.652 1.00 0.00 O ATOM 430 CB LYS A 452 15.222 3.546 5.626 1.00 0.00 C ATOM 431 CG LYS A 452 14.280 4.411 6.441 1.00 0.00 C ATOM 432 CD LYS A 452 15.040 5.314 7.395 1.00 0.00 C ATOM 433 CE LYS A 452 14.094 6.154 8.237 1.00 0.00 C ATOM 434 NZ LYS A 452 14.830 7.063 9.152 1.00 0.00 N ATOM 0 H LYS A 452 13.663 4.344 3.825 1.00 0.00 H new ATOM 0 HA LYS A 452 15.298 2.034 4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 452 15.830 2.951 6.307 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.903 4.193 5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 452 13.671 5.018 5.771 1.00 0.00 H new ATOM 0 HG3 LYS A 452 13.597 3.776 7.005 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.670 4.709 8.047 1.00 0.00 H new ATOM 0 HD3 LYS A 452 15.703 5.968 6.829 1.00 0.00 H new ATOM 0 HE2 LYS A 452 13.449 6.741 7.583 1.00 0.00 H new ATOM 0 HE3 LYS A 452 13.446 5.499 8.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 14.151 7.619 9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 15.427 6.502 9.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 15.429 7.705 8.595 1.00 0.00 H new ATOM 448 N ASP A 453 12.381 2.049 5.644 1.00 0.00 N ATOM 449 CA ASP A 453 11.403 1.192 6.304 1.00 0.00 C ATOM 450 C ASP A 453 10.922 0.101 5.351 1.00 0.00 C ATOM 451 O ASP A 453 10.775 -1.057 5.738 1.00 0.00 O ATOM 452 CB ASP A 453 10.210 2.017 6.784 1.00 0.00 C ATOM 453 CG ASP A 453 9.248 1.219 7.644 1.00 0.00 C ATOM 454 OD1 ASP A 453 9.626 0.137 8.136 1.00 0.00 O ATOM 455 OD2 ASP A 453 8.105 1.679 7.845 1.00 0.00 O ATOM 0 H ASP A 453 12.039 2.983 5.419 1.00 0.00 H new ATOM 0 HA ASP A 453 11.883 0.726 7.165 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.572 2.874 7.352 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.676 2.411 5.919 1.00 0.00 H new ATOM 460 N CYS A 454 10.655 0.494 4.113 1.00 0.00 N ATOM 461 CA CYS A 454 10.186 -0.425 3.084 1.00 0.00 C ATOM 462 C CYS A 454 11.136 -1.609 2.928 1.00 0.00 C ATOM 463 O CYS A 454 12.298 -1.440 2.553 1.00 0.00 O ATOM 464 CB CYS A 454 10.066 0.313 1.746 1.00 0.00 C ATOM 465 SG CYS A 454 9.240 -0.644 0.433 1.00 0.00 S ATOM 0 H CYS A 454 10.757 1.457 3.794 1.00 0.00 H new ATOM 0 HA CYS A 454 9.210 -0.804 3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.516 1.241 1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.064 0.588 1.406 1.00 0.00 H new ATOM 470 N LYS A 455 10.618 -2.809 3.145 1.00 0.00 N ATOM 471 CA LYS A 455 11.387 -4.015 2.933 1.00 0.00 C ATOM 472 C LYS A 455 11.213 -4.471 1.496 1.00 0.00 C ATOM 473 O LYS A 455 10.087 -4.606 1.024 1.00 0.00 O ATOM 474 CB LYS A 455 10.928 -5.108 3.896 1.00 0.00 C ATOM 475 CG LYS A 455 12.042 -5.660 4.762 1.00 0.00 C ATOM 476 CD LYS A 455 12.672 -4.579 5.628 1.00 0.00 C ATOM 477 CE LYS A 455 13.770 -5.142 6.515 1.00 0.00 C ATOM 478 NZ LYS A 455 14.391 -4.102 7.374 1.00 0.00 N ATOM 0 H LYS A 455 9.664 -2.968 3.469 1.00 0.00 H new ATOM 0 HA LYS A 455 12.441 -3.812 3.122 1.00 0.00 H new ATOM 0 HB2 LYS A 455 10.143 -4.708 4.539 1.00 0.00 H new ATOM 0 HB3 LYS A 455 10.486 -5.923 3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 455 11.649 -6.453 5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 455 12.806 -6.110 4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 455 13.084 -3.796 4.991 1.00 0.00 H new ATOM 0 HD3 LYS A 455 11.905 -4.115 6.248 1.00 0.00 H new ATOM 0 HE2 LYS A 455 13.357 -5.930 7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 455 14.538 -5.601 5.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 15.133 -4.534 7.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 14.809 -3.362 6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 13.666 -3.681 7.989 1.00 0.00 H new ATOM 492 N SER A 456 12.317 -4.604 0.781 1.00 0.00 N ATOM 493 CA SER A 456 12.281 -4.912 -0.645 1.00 0.00 C ATOM 494 C SER A 456 11.558 -6.233 -0.951 1.00 0.00 C ATOM 495 O SER A 456 10.658 -6.252 -1.789 1.00 0.00 O ATOM 496 CB SER A 456 13.705 -4.931 -1.209 1.00 0.00 C ATOM 497 OG SER A 456 14.441 -3.801 -0.769 1.00 0.00 O ATOM 0 H SER A 456 13.257 -4.503 1.165 1.00 0.00 H new ATOM 0 HA SER A 456 11.705 -4.125 -1.133 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.212 -5.844 -0.896 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.668 -4.944 -2.298 1.00 0.00 H new ATOM 0 HG SER A 456 15.347 -3.836 -1.140 1.00 0.00 H new ATOM 503 N PRO A 457 11.907 -7.354 -0.282 1.00 0.00 N ATOM 504 CA PRO A 457 11.228 -8.635 -0.519 1.00 0.00 C ATOM 505 C PRO A 457 9.738 -8.559 -0.183 1.00 0.00 C ATOM 506 O PRO A 457 8.914 -9.245 -0.791 1.00 0.00 O ATOM 507 CB PRO A 457 11.944 -9.615 0.419 1.00 0.00 C ATOM 508 CG PRO A 457 12.602 -8.760 1.447 1.00 0.00 C ATOM 509 CD PRO A 457 12.955 -7.479 0.751 1.00 0.00 C ATOM 0 HA PRO A 457 11.276 -8.933 -1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.239 -10.309 0.876 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.676 -10.215 -0.122 1.00 0.00 H new ATOM 0 HG2 PRO A 457 11.934 -8.576 2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.492 -9.245 1.847 1.00 0.00 H new ATOM 0 HD2 PRO A 457 12.946 -6.632 1.438 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.951 -7.522 0.310 1.00 0.00 H new ATOM 517 N ASP A 458 9.403 -7.719 0.788 1.00 0.00 N ATOM 518 CA ASP A 458 8.023 -7.533 1.210 1.00 0.00 C ATOM 519 C ASP A 458 7.256 -6.643 0.231 1.00 0.00 C ATOM 520 O ASP A 458 6.141 -6.979 -0.178 1.00 0.00 O ATOM 521 CB ASP A 458 7.981 -6.928 2.617 1.00 0.00 C ATOM 522 CG ASP A 458 6.575 -6.600 3.083 1.00 0.00 C ATOM 523 OD1 ASP A 458 5.710 -7.502 3.079 1.00 0.00 O ATOM 524 OD2 ASP A 458 6.339 -5.447 3.496 1.00 0.00 O ATOM 0 H ASP A 458 10.077 -7.151 1.302 1.00 0.00 H new ATOM 0 HA ASP A 458 7.540 -8.510 1.224 1.00 0.00 H new ATOM 0 HB2 ASP A 458 8.437 -7.626 3.320 1.00 0.00 H new ATOM 0 HB3 ASP A 458 8.584 -6.020 2.634 1.00 0.00 H new ATOM 529 N CYS A 459 7.861 -5.528 -0.166 1.00 0.00 N ATOM 530 CA CYS A 459 7.215 -4.590 -1.078 1.00 0.00 C ATOM 531 C CYS A 459 8.244 -3.898 -1.960 1.00 0.00 C ATOM 532 O CYS A 459 9.358 -3.607 -1.528 1.00 0.00 O ATOM 533 CB CYS A 459 6.412 -3.541 -0.300 1.00 0.00 C ATOM 534 SG CYS A 459 4.875 -4.167 0.454 1.00 0.00 S ATOM 0 H CYS A 459 8.797 -5.252 0.129 1.00 0.00 H new ATOM 0 HA CYS A 459 6.533 -5.158 -1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.044 -3.128 0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.163 -2.721 -0.973 1.00 0.00 H new ATOM 539 N LYS A 460 7.867 -3.663 -3.209 1.00 0.00 N ATOM 540 CA LYS A 460 8.753 -3.017 -4.172 1.00 0.00 C ATOM 541 C LYS A 460 8.773 -1.512 -3.958 1.00 0.00 C ATOM 542 O LYS A 460 7.820 -0.935 -3.428 1.00 0.00 O ATOM 543 CB LYS A 460 8.304 -3.314 -5.600 1.00 0.00 C ATOM 544 CG LYS A 460 8.082 -4.786 -5.881 1.00 0.00 C ATOM 545 CD LYS A 460 7.776 -5.022 -7.349 1.00 0.00 C ATOM 546 CE LYS A 460 7.449 -6.479 -7.628 1.00 0.00 C ATOM 547 NZ LYS A 460 6.180 -6.903 -6.975 1.00 0.00 N ATOM 0 H LYS A 460 6.950 -3.910 -3.582 1.00 0.00 H new ATOM 0 HA LYS A 460 9.756 -3.415 -4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.379 -2.773 -5.799 1.00 0.00 H new ATOM 0 HB3 LYS A 460 9.053 -2.931 -6.293 1.00 0.00 H new ATOM 0 HG2 LYS A 460 8.969 -5.352 -5.596 1.00 0.00 H new ATOM 0 HG3 LYS A 460 7.258 -5.156 -5.271 1.00 0.00 H new ATOM 0 HD2 LYS A 460 6.936 -4.396 -7.651 1.00 0.00 H new ATOM 0 HD3 LYS A 460 8.632 -4.719 -7.952 1.00 0.00 H new ATOM 0 HE2 LYS A 460 7.371 -6.633 -8.704 1.00 0.00 H new ATOM 0 HE3 LYS A 460 8.266 -7.108 -7.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 5.672 -7.562 -7.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 6.394 -7.375 -6.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 5.586 -6.068 -6.796 1.00 0.00 H new ATOM 561 N TRP A 461 9.816 -0.870 -4.448 1.00 0.00 N ATOM 562 CA TRP A 461 9.897 0.577 -4.396 1.00 0.00 C ATOM 563 C TRP A 461 9.557 1.154 -5.762 1.00 0.00 C ATOM 564 O TRP A 461 10.129 0.748 -6.773 1.00 0.00 O ATOM 565 CB TRP A 461 11.295 1.024 -3.971 1.00 0.00 C ATOM 566 CG TRP A 461 11.348 2.448 -3.515 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.048 3.466 -4.087 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.688 3.006 -2.374 1.00 0.00 C ATOM 569 NE1 TRP A 461 11.848 4.630 -3.387 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.017 4.371 -2.326 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.842 2.483 -1.393 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.531 5.217 -1.330 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.366 3.323 -0.410 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.708 4.675 -0.385 1.00 0.00 C ATOM 0 H TRP A 461 10.617 -1.326 -4.885 1.00 0.00 H new ATOM 0 HA TRP A 461 9.182 0.943 -3.659 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.646 0.379 -3.166 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.981 0.892 -4.808 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.671 3.372 -4.964 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.251 5.538 -3.618 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.566 1.439 -1.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.796 6.264 -1.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.716 2.927 0.356 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.314 5.306 0.398 1.00 0.00 H new ATOM 585 N GLU A 462 8.573 2.033 -5.797 1.00 0.00 N ATOM 586 CA GLU A 462 8.103 2.611 -7.045 1.00 0.00 C ATOM 587 C GLU A 462 8.560 4.066 -7.163 1.00 0.00 C ATOM 588 O GLU A 462 7.741 4.986 -7.178 1.00 0.00 O ATOM 589 CB GLU A 462 6.576 2.514 -7.123 1.00 0.00 C ATOM 590 CG GLU A 462 6.003 2.765 -8.512 1.00 0.00 C ATOM 591 CD GLU A 462 6.359 1.678 -9.513 1.00 0.00 C ATOM 592 OE1 GLU A 462 6.978 0.671 -9.116 1.00 0.00 O ATOM 593 OE2 GLU A 462 6.008 1.824 -10.701 1.00 0.00 O ATOM 0 H GLU A 462 8.079 2.365 -4.969 1.00 0.00 H new ATOM 0 HA GLU A 462 8.530 2.052 -7.878 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.269 1.523 -6.790 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.142 3.233 -6.428 1.00 0.00 H new ATOM 0 HG2 GLU A 462 4.918 2.844 -8.441 1.00 0.00 H new ATOM 0 HG3 GLU A 462 6.369 3.723 -8.881 1.00 0.00 H new ATOM 600 N GLY A 463 9.871 4.274 -7.141 1.00 0.00 N ATOM 601 CA GLY A 463 10.420 5.621 -7.191 1.00 0.00 C ATOM 602 C GLY A 463 10.348 6.331 -5.850 1.00 0.00 C ATOM 603 O GLY A 463 11.365 6.756 -5.306 1.00 0.00 O ATOM 0 H GLY A 463 10.569 3.532 -7.089 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.459 5.574 -7.518 1.00 0.00 H new ATOM 0 HA3 GLY A 463 9.877 6.203 -7.936 1.00 0.00 H new ATOM 607 N GLY A 464 9.148 6.402 -5.293 1.00 0.00 N ATOM 608 CA GLY A 464 8.957 7.008 -3.992 1.00 0.00 C ATOM 609 C GLY A 464 7.712 6.479 -3.317 1.00 0.00 C ATOM 610 O GLY A 464 7.063 7.178 -2.538 1.00 0.00 O ATOM 0 H GLY A 464 8.295 6.047 -5.725 1.00 0.00 H new ATOM 0 HA2 GLY A 464 9.826 6.809 -3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 464 8.883 8.090 -4.100 1.00 0.00 H new ATOM 614 N THR A 465 7.397 5.227 -3.609 1.00 0.00 N ATOM 615 CA THR A 465 6.231 4.569 -3.052 1.00 0.00 C ATOM 616 C THR A 465 6.532 3.105 -2.763 1.00 0.00 C ATOM 617 O THR A 465 7.030 2.386 -3.629 1.00 0.00 O ATOM 618 CB THR A 465 5.040 4.661 -4.016 1.00 0.00 C ATOM 619 OG1 THR A 465 4.608 6.021 -4.140 1.00 0.00 O ATOM 620 CG2 THR A 465 3.883 3.790 -3.555 1.00 0.00 C ATOM 0 H THR A 465 7.944 4.640 -4.239 1.00 0.00 H new ATOM 0 HA THR A 465 5.975 5.076 -2.122 1.00 0.00 H new ATOM 0 HB THR A 465 5.370 4.297 -4.989 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.849 6.068 -4.758 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.057 3.879 -4.260 1.00 0.00 H new ATOM 0 HG22 THR A 465 4.207 2.751 -3.505 1.00 0.00 H new ATOM 0 HG23 THR A 465 3.554 4.115 -2.568 1.00 0.00 H new ATOM 628 N CYS A 466 6.231 2.669 -1.553 1.00 0.00 N ATOM 629 CA CYS A 466 6.439 1.285 -1.176 1.00 0.00 C ATOM 630 C CYS A 466 5.174 0.482 -1.445 1.00 0.00 C ATOM 631 O CYS A 466 4.122 0.764 -0.872 1.00 0.00 O ATOM 632 CB CYS A 466 6.831 1.196 0.303 1.00 0.00 C ATOM 633 SG CYS A 466 7.270 -0.476 0.880 1.00 0.00 S ATOM 0 H CYS A 466 5.841 3.255 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 466 7.251 0.868 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.677 1.860 0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.003 1.567 0.907 1.00 0.00 H new ATOM 638 N LYS A 467 5.270 -0.490 -2.342 1.00 0.00 N ATOM 639 CA LYS A 467 4.127 -1.321 -2.698 1.00 0.00 C ATOM 640 C LYS A 467 4.590 -2.510 -3.536 1.00 0.00 C ATOM 641 O LYS A 467 5.409 -2.354 -4.444 1.00 0.00 O ATOM 642 CB LYS A 467 3.066 -0.500 -3.458 1.00 0.00 C ATOM 643 CG LYS A 467 3.567 0.173 -4.733 1.00 0.00 C ATOM 644 CD LYS A 467 3.202 -0.628 -5.973 1.00 0.00 C ATOM 645 CE LYS A 467 3.696 0.049 -7.242 1.00 0.00 C ATOM 646 NZ LYS A 467 3.337 -0.725 -8.465 1.00 0.00 N ATOM 0 H LYS A 467 6.130 -0.723 -2.838 1.00 0.00 H new ATOM 0 HA LYS A 467 3.668 -1.693 -1.782 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.234 -1.156 -3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.674 0.267 -2.790 1.00 0.00 H new ATOM 0 HG2 LYS A 467 3.141 1.174 -4.808 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.649 0.290 -4.681 1.00 0.00 H new ATOM 0 HD2 LYS A 467 3.633 -1.627 -5.901 1.00 0.00 H new ATOM 0 HD3 LYS A 467 2.120 -0.750 -6.023 1.00 0.00 H new ATOM 0 HE2 LYS A 467 3.269 1.050 -7.308 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.779 0.166 -7.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 3.692 -0.228 -9.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 3.765 -1.672 -8.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 2.303 -0.816 -8.527 1.00 0.00 H new ATOM 660 N ASP A 468 4.100 -3.696 -3.216 1.00 0.00 N ATOM 661 CA ASP A 468 4.476 -4.889 -3.963 1.00 0.00 C ATOM 662 C ASP A 468 3.566 -5.068 -5.166 1.00 0.00 C ATOM 663 O ASP A 468 4.083 -5.363 -6.262 1.00 0.00 O ATOM 664 CB ASP A 468 4.420 -6.135 -3.082 1.00 0.00 C ATOM 665 CG ASP A 468 4.791 -7.387 -3.850 1.00 0.00 C ATOM 666 OD1 ASP A 468 5.908 -7.439 -4.404 1.00 0.00 O ATOM 667 OD2 ASP A 468 3.969 -8.326 -3.907 1.00 0.00 O ATOM 668 OXT ASP A 468 2.340 -4.898 -5.013 1.00 0.00 O ATOM 0 H ASP A 468 3.446 -3.860 -2.451 1.00 0.00 H new ATOM 0 HA ASP A 468 5.503 -4.757 -4.305 1.00 0.00 H new ATOM 0 HB2 ASP A 468 5.098 -6.013 -2.237 1.00 0.00 H new ATOM 0 HB3 ASP A 468 3.416 -6.245 -2.672 1.00 0.00 H new