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+ 180:sc= 0 (180deg=0) USER MOD Single : A 449 LYS NZ :NH3+ 179:sc= 1.2 (180deg=1.11) 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 USER MOD Single : A 460 LYS NZ :NH3+ -171:sc= 1.16 (180deg=0.948) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ -162:sc= 0.937 (180deg=0.403) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.496 -1.565 2.162 1.00 0.00 N ATOM 344 CA CYS A 446 3.662 -0.815 2.589 1.00 0.00 C ATOM 345 C CYS A 446 3.558 0.643 2.184 1.00 0.00 C ATOM 346 O CYS A 446 4.496 1.419 2.385 1.00 0.00 O ATOM 347 CB CYS A 446 4.910 -1.412 1.962 1.00 0.00 C ATOM 348 SG CYS A 446 5.172 -3.167 2.344 1.00 0.00 S ATOM 0 HA CYS A 446 3.719 -0.872 3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 446 4.852 -1.293 0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.778 -0.845 2.299 1.00 0.00 H new ATOM 353 N LYS A 447 2.445 0.999 1.562 1.00 0.00 N ATOM 354 CA LYS A 447 2.262 2.360 1.079 1.00 0.00 C ATOM 355 C LYS A 447 2.272 3.338 2.243 1.00 0.00 C ATOM 356 O LYS A 447 1.501 3.197 3.196 1.00 0.00 O ATOM 357 CB LYS A 447 0.966 2.490 0.274 1.00 0.00 C ATOM 358 CG LYS A 447 0.755 3.878 -0.318 1.00 0.00 C ATOM 359 CD LYS A 447 -0.396 3.899 -1.313 1.00 0.00 C ATOM 360 CE LYS A 447 -0.076 3.082 -2.555 1.00 0.00 C ATOM 361 NZ LYS A 447 -1.228 3.020 -3.490 1.00 0.00 N ATOM 0 H LYS A 447 1.661 0.372 1.381 1.00 0.00 H new ATOM 0 HA LYS A 447 3.092 2.600 0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.974 1.757 -0.533 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.121 2.246 0.918 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.555 4.589 0.484 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.669 4.205 -0.813 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -1.295 3.505 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -0.612 4.928 -1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 447 0.782 3.519 -3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 447 0.208 2.071 -2.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -0.969 2.454 -4.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -2.040 2.580 -3.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -1.483 3.982 -3.791 1.00 0.00 H new ATOM 375 N GLY A 448 3.204 4.273 2.201 1.00 0.00 N ATOM 376 CA GLY A 448 3.357 5.208 3.288 1.00 0.00 C ATOM 377 C GLY A 448 4.687 5.055 3.994 1.00 0.00 C ATOM 378 O GLY A 448 5.099 5.943 4.741 1.00 0.00 O ATOM 0 H GLY A 448 3.859 4.401 1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.266 6.225 2.905 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.549 5.064 4.005 1.00 0.00 H new ATOM 382 N LYS A 449 5.349 3.916 3.791 1.00 0.00 N ATOM 383 CA LYS A 449 6.632 3.669 4.438 1.00 0.00 C ATOM 384 C LYS A 449 7.759 4.340 3.675 1.00 0.00 C ATOM 385 O LYS A 449 7.796 4.297 2.446 1.00 0.00 O ATOM 386 CB LYS A 449 6.928 2.171 4.565 1.00 0.00 C ATOM 387 CG LYS A 449 5.920 1.424 5.419 1.00 0.00 C ATOM 388 CD LYS A 449 6.508 0.159 6.032 1.00 0.00 C ATOM 389 CE LYS A 449 6.974 -0.835 4.982 1.00 0.00 C ATOM 390 NZ LYS A 449 7.488 -2.087 5.600 1.00 0.00 N ATOM 0 H LYS A 449 5.021 3.159 3.191 1.00 0.00 H new ATOM 0 HA LYS A 449 6.567 4.094 5.440 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.948 1.727 3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.922 2.040 4.993 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.564 2.079 6.214 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.054 1.162 4.810 1.00 0.00 H new ATOM 0 HD2 LYS A 449 7.348 0.426 6.673 1.00 0.00 H new ATOM 0 HD3 LYS A 449 5.760 -0.314 6.668 1.00 0.00 H new ATOM 0 HE2 LYS A 449 6.147 -1.072 4.313 1.00 0.00 H new ATOM 0 HE3 LYS A 449 7.756 -0.382 4.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.781 -2.748 4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 8.304 -1.866 6.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 6.739 -2.524 6.174 1.00 0.00 H new ATOM 404 N GLY A 450 8.723 4.868 4.415 1.00 0.00 N ATOM 405 CA GLY A 450 9.912 5.421 3.803 1.00 0.00 C ATOM 406 C GLY A 450 10.791 4.334 3.223 1.00 0.00 C ATOM 407 O GLY A 450 10.561 3.149 3.473 1.00 0.00 O ATOM 0 H GLY A 450 8.702 4.923 5.433 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.627 6.119 3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.474 5.989 4.544 1.00 0.00 H new ATOM 411 N GLU A 451 11.763 4.725 2.416 1.00 0.00 N ATOM 412 CA GLU A 451 12.638 3.774 1.742 1.00 0.00 C ATOM 413 C GLU A 451 13.346 2.858 2.737 1.00 0.00 C ATOM 414 O GLU A 451 13.524 1.669 2.473 1.00 0.00 O ATOM 415 CB GLU A 451 13.660 4.517 0.885 1.00 0.00 C ATOM 416 CG GLU A 451 14.569 3.597 0.093 1.00 0.00 C ATOM 417 CD GLU A 451 15.426 4.339 -0.907 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.273 5.574 -1.035 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.245 3.685 -1.586 1.00 0.00 O ATOM 0 H GLU A 451 11.969 5.702 2.209 1.00 0.00 H new ATOM 0 HA GLU A 451 12.019 3.148 1.100 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.133 5.176 0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.270 5.151 1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.213 3.050 0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.963 2.859 -0.432 1.00 0.00 H new ATOM 426 N LYS A 452 13.754 3.412 3.875 1.00 0.00 N ATOM 427 CA LYS A 452 14.451 2.630 4.891 1.00 0.00 C ATOM 428 C LYS A 452 13.513 1.624 5.556 1.00 0.00 C ATOM 429 O LYS A 452 13.942 0.552 5.989 1.00 0.00 O ATOM 430 CB LYS A 452 15.086 3.541 5.945 1.00 0.00 C ATOM 431 CG LYS A 452 14.095 4.325 6.793 1.00 0.00 C ATOM 432 CD LYS A 452 14.821 5.181 7.816 1.00 0.00 C ATOM 433 CE LYS A 452 13.863 5.893 8.755 1.00 0.00 C ATOM 434 NZ LYS A 452 14.591 6.767 9.713 1.00 0.00 N ATOM 0 H LYS A 452 13.615 4.393 4.116 1.00 0.00 H new ATOM 0 HA LYS A 452 15.245 2.076 4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 452 15.705 2.933 6.604 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.750 4.245 5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 452 13.482 4.958 6.152 1.00 0.00 H new ATOM 0 HG3 LYS A 452 13.420 3.637 7.301 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.497 4.554 8.397 1.00 0.00 H new ATOM 0 HD3 LYS A 452 15.435 5.918 7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 452 13.161 6.492 8.175 1.00 0.00 H new ATOM 0 HE3 LYS A 452 13.276 5.157 9.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 13.909 7.239 10.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 15.243 6.191 10.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 15.131 7.484 9.188 1.00 0.00 H new ATOM 448 N ASP A 453 12.237 1.978 5.649 1.00 0.00 N ATOM 449 CA ASP A 453 11.246 1.094 6.251 1.00 0.00 C ATOM 450 C ASP A 453 10.796 0.061 5.226 1.00 0.00 C ATOM 451 O ASP A 453 10.613 -1.111 5.541 1.00 0.00 O ATOM 452 CB ASP A 453 10.053 1.896 6.769 1.00 0.00 C ATOM 453 CG ASP A 453 9.430 1.270 8.000 1.00 0.00 C ATOM 454 OD1 ASP A 453 8.983 0.109 7.929 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.388 1.944 9.054 1.00 0.00 O ATOM 0 H ASP A 453 11.865 2.868 5.317 1.00 0.00 H new ATOM 0 HA ASP A 453 11.697 0.579 7.100 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.375 2.911 7.003 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.301 1.973 5.983 1.00 0.00 H new ATOM 460 N CYS A 454 10.658 0.511 3.987 1.00 0.00 N ATOM 461 CA CYS A 454 10.341 -0.364 2.864 1.00 0.00 C ATOM 462 C CYS A 454 11.434 -1.424 2.682 1.00 0.00 C ATOM 463 O CYS A 454 12.618 -1.135 2.848 1.00 0.00 O ATOM 464 CB CYS A 454 10.221 0.470 1.581 1.00 0.00 C ATOM 465 SG CYS A 454 9.649 -0.464 0.122 1.00 0.00 S ATOM 0 H CYS A 454 10.762 1.493 3.730 1.00 0.00 H new ATOM 0 HA CYS A 454 9.395 -0.866 3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.531 1.295 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.193 0.910 1.357 1.00 0.00 H new ATOM 470 N LYS A 455 11.041 -2.620 2.261 1.00 0.00 N ATOM 471 CA LYS A 455 11.995 -3.678 1.931 1.00 0.00 C ATOM 472 C LYS A 455 11.559 -4.373 0.653 1.00 0.00 C ATOM 473 O LYS A 455 10.368 -4.454 0.376 1.00 0.00 O ATOM 474 CB LYS A 455 12.116 -4.721 3.051 1.00 0.00 C ATOM 475 CG LYS A 455 12.932 -4.270 4.250 1.00 0.00 C ATOM 476 CD LYS A 455 12.045 -3.823 5.398 1.00 0.00 C ATOM 477 CE LYS A 455 12.869 -3.464 6.623 1.00 0.00 C ATOM 478 NZ LYS A 455 12.017 -3.094 7.784 1.00 0.00 N ATOM 0 H LYS A 455 10.064 -2.885 2.139 1.00 0.00 H new ATOM 0 HA LYS A 455 12.971 -3.209 1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 455 11.115 -4.989 3.389 1.00 0.00 H new ATOM 0 HB3 LYS A 455 12.567 -5.625 2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 455 13.573 -5.087 4.582 1.00 0.00 H new ATOM 0 HG3 LYS A 455 13.588 -3.450 3.956 1.00 0.00 H new ATOM 0 HD2 LYS A 455 11.453 -2.961 5.089 1.00 0.00 H new ATOM 0 HD3 LYS A 455 11.343 -4.618 5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 455 13.502 -4.309 6.894 1.00 0.00 H new ATOM 0 HE3 LYS A 455 13.532 -2.633 6.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 12.621 -2.857 8.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 11.431 -2.271 7.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 11.402 -3.895 8.032 1.00 0.00 H new ATOM 492 N SER A 456 12.518 -4.862 -0.124 1.00 0.00 N ATOM 493 CA SER A 456 12.214 -5.549 -1.379 1.00 0.00 C ATOM 494 C SER A 456 11.408 -6.841 -1.151 1.00 0.00 C ATOM 495 O SER A 456 10.410 -7.073 -1.832 1.00 0.00 O ATOM 496 CB SER A 456 13.505 -5.854 -2.141 1.00 0.00 C ATOM 497 OG SER A 456 14.392 -4.748 -2.109 1.00 0.00 O ATOM 0 H SER A 456 13.513 -4.797 0.090 1.00 0.00 H new ATOM 0 HA SER A 456 11.593 -4.881 -1.976 1.00 0.00 H new ATOM 0 HB2 SER A 456 13.991 -6.726 -1.704 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.269 -6.105 -3.175 1.00 0.00 H new ATOM 0 HG SER A 456 15.210 -4.970 -2.602 1.00 0.00 H new ATOM 503 N PRO A 457 11.805 -7.719 -0.203 1.00 0.00 N ATOM 504 CA PRO A 457 11.021 -8.922 0.088 1.00 0.00 C ATOM 505 C PRO A 457 9.654 -8.557 0.670 1.00 0.00 C ATOM 506 O PRO A 457 8.666 -9.275 0.492 1.00 0.00 O ATOM 507 CB PRO A 457 11.870 -9.673 1.118 1.00 0.00 C ATOM 508 CG PRO A 457 12.729 -8.631 1.746 1.00 0.00 C ATOM 509 CD PRO A 457 12.986 -7.605 0.680 1.00 0.00 C ATOM 0 HA PRO A 457 10.817 -9.516 -0.803 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.243 -10.167 1.860 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.473 -10.447 0.643 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.232 -8.183 2.606 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.663 -9.061 2.106 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.077 -6.604 1.101 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.911 -7.810 0.141 1.00 0.00 H new ATOM 517 N ASP A 458 9.617 -7.422 1.359 1.00 0.00 N ATOM 518 CA ASP A 458 8.404 -6.928 1.999 1.00 0.00 C ATOM 519 C ASP A 458 7.434 -6.335 0.975 1.00 0.00 C ATOM 520 O ASP A 458 6.266 -6.720 0.928 1.00 0.00 O ATOM 521 CB ASP A 458 8.775 -5.882 3.058 1.00 0.00 C ATOM 522 CG ASP A 458 7.593 -5.427 3.887 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.873 -6.290 4.433 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.412 -4.203 4.043 1.00 0.00 O ATOM 0 H ASP A 458 10.428 -6.818 1.490 1.00 0.00 H new ATOM 0 HA ASP A 458 7.899 -7.766 2.479 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.536 -6.298 3.719 1.00 0.00 H new ATOM 0 HB3 ASP A 458 9.219 -5.017 2.565 1.00 0.00 H new ATOM 529 N CYS A 459 7.947 -5.473 0.098 1.00 0.00 N ATOM 530 CA CYS A 459 7.144 -4.851 -0.954 1.00 0.00 C ATOM 531 C CYS A 459 8.044 -4.373 -2.090 1.00 0.00 C ATOM 532 O CYS A 459 9.200 -4.771 -2.184 1.00 0.00 O ATOM 533 CB CYS A 459 6.358 -3.658 -0.396 1.00 0.00 C ATOM 534 SG CYS A 459 4.872 -4.092 0.568 1.00 0.00 S ATOM 0 H CYS A 459 8.926 -5.187 0.096 1.00 0.00 H new ATOM 0 HA CYS A 459 6.444 -5.595 -1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.023 -3.069 0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.059 -3.019 -1.227 1.00 0.00 H new ATOM 539 N LYS A 460 7.535 -3.487 -2.926 1.00 0.00 N ATOM 540 CA LYS A 460 8.330 -2.946 -4.013 1.00 0.00 C ATOM 541 C LYS A 460 8.415 -1.431 -3.902 1.00 0.00 C ATOM 542 O LYS A 460 7.421 -0.764 -3.608 1.00 0.00 O ATOM 543 CB LYS A 460 7.738 -3.357 -5.360 1.00 0.00 C ATOM 544 CG LYS A 460 8.634 -3.036 -6.543 1.00 0.00 C ATOM 545 CD LYS A 460 8.162 -3.749 -7.793 1.00 0.00 C ATOM 546 CE LYS A 460 9.096 -3.515 -8.971 1.00 0.00 C ATOM 547 NZ LYS A 460 9.145 -2.084 -9.369 1.00 0.00 N ATOM 0 H LYS A 460 6.581 -3.129 -2.874 1.00 0.00 H new ATOM 0 HA LYS A 460 9.339 -3.352 -3.944 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.538 -4.428 -5.347 1.00 0.00 H new ATOM 0 HB3 LYS A 460 6.780 -2.855 -5.494 1.00 0.00 H new ATOM 0 HG2 LYS A 460 8.642 -1.960 -6.716 1.00 0.00 H new ATOM 0 HG3 LYS A 460 9.659 -3.331 -6.318 1.00 0.00 H new ATOM 0 HD2 LYS A 460 8.090 -4.818 -7.595 1.00 0.00 H new ATOM 0 HD3 LYS A 460 7.161 -3.404 -8.051 1.00 0.00 H new ATOM 0 HE2 LYS A 460 10.099 -3.853 -8.711 1.00 0.00 H new ATOM 0 HE3 LYS A 460 8.767 -4.116 -9.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 9.668 -1.990 -10.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 8.177 -1.725 -9.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 9.624 -1.534 -8.628 1.00 0.00 H new ATOM 561 N TRP A 461 9.607 -0.904 -4.123 1.00 0.00 N ATOM 562 CA TRP A 461 9.844 0.530 -4.045 1.00 0.00 C ATOM 563 C TRP A 461 9.935 1.109 -5.448 1.00 0.00 C ATOM 564 O TRP A 461 10.715 0.628 -6.272 1.00 0.00 O ATOM 565 CB TRP A 461 11.140 0.811 -3.275 1.00 0.00 C ATOM 566 CG TRP A 461 11.372 2.264 -2.979 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.272 3.093 -3.586 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.717 3.048 -1.978 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.207 4.345 -3.028 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.263 4.342 -2.036 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.725 2.783 -1.036 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.840 5.363 -1.191 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.309 3.796 -0.202 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.867 5.072 -0.280 1.00 0.00 C ATOM 0 H TRP A 461 10.434 -1.452 -4.360 1.00 0.00 H new ATOM 0 HA TRP A 461 9.015 1.000 -3.516 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.119 0.258 -2.336 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.983 0.429 -3.851 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.937 2.805 -4.387 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.771 5.148 -3.307 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.289 1.798 -0.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.268 6.353 -1.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.536 3.599 0.526 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.523 5.843 0.393 1.00 0.00 H new ATOM 585 N GLU A 462 9.114 2.108 -5.735 1.00 0.00 N ATOM 586 CA GLU A 462 9.092 2.707 -7.061 1.00 0.00 C ATOM 587 C GLU A 462 9.055 4.225 -6.967 1.00 0.00 C ATOM 588 O GLU A 462 8.058 4.806 -6.531 1.00 0.00 O ATOM 589 CB GLU A 462 7.885 2.189 -7.847 1.00 0.00 C ATOM 590 CG GLU A 462 7.928 0.686 -8.069 1.00 0.00 C ATOM 591 CD GLU A 462 6.672 0.125 -8.700 1.00 0.00 C ATOM 592 OE1 GLU A 462 5.694 0.877 -8.892 1.00 0.00 O ATOM 593 OE2 GLU A 462 6.658 -1.083 -9.004 1.00 0.00 O ATOM 0 H GLU A 462 8.457 2.519 -5.072 1.00 0.00 H new ATOM 0 HA GLU A 462 10.004 2.424 -7.586 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.971 2.447 -7.312 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.842 2.693 -8.812 1.00 0.00 H new ATOM 0 HG2 GLU A 462 8.781 0.446 -8.704 1.00 0.00 H new ATOM 0 HG3 GLU A 462 8.095 0.191 -7.112 1.00 0.00 H new ATOM 600 N GLY A 463 10.158 4.854 -7.364 1.00 0.00 N ATOM 601 CA GLY A 463 10.277 6.304 -7.327 1.00 0.00 C ATOM 602 C GLY A 463 10.364 6.857 -5.916 1.00 0.00 C ATOM 603 O GLY A 463 11.409 7.353 -5.495 1.00 0.00 O ATOM 0 H GLY A 463 10.987 4.375 -7.717 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.164 6.604 -7.884 1.00 0.00 H new ATOM 0 HA3 GLY A 463 9.418 6.746 -7.832 1.00 0.00 H new ATOM 607 N GLY A 464 9.279 6.726 -5.177 1.00 0.00 N ATOM 608 CA GLY A 464 9.235 7.196 -3.813 1.00 0.00 C ATOM 609 C GLY A 464 7.994 6.707 -3.108 1.00 0.00 C ATOM 610 O GLY A 464 7.329 7.461 -2.399 1.00 0.00 O ATOM 0 H GLY A 464 8.414 6.295 -5.504 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.120 6.852 -3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.259 8.286 -3.800 1.00 0.00 H new ATOM 614 N THR A 465 7.672 5.442 -3.321 1.00 0.00 N ATOM 615 CA THR A 465 6.504 4.841 -2.711 1.00 0.00 C ATOM 616 C THR A 465 6.663 3.324 -2.660 1.00 0.00 C ATOM 617 O THR A 465 7.233 2.714 -3.571 1.00 0.00 O ATOM 618 CB THR A 465 5.205 5.231 -3.461 1.00 0.00 C ATOM 619 OG1 THR A 465 4.052 4.852 -2.696 1.00 0.00 O ATOM 620 CG2 THR A 465 5.138 4.583 -4.839 1.00 0.00 C ATOM 0 H THR A 465 8.208 4.810 -3.916 1.00 0.00 H new ATOM 0 HA THR A 465 6.419 5.223 -1.694 1.00 0.00 H new ATOM 0 HB THR A 465 5.216 6.313 -3.591 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.239 5.106 -3.181 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.214 4.879 -5.336 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.991 4.908 -5.436 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.162 3.498 -4.733 1.00 0.00 H new ATOM 628 N CYS A 466 6.268 2.745 -1.539 1.00 0.00 N ATOM 629 CA CYS A 466 6.418 1.321 -1.307 1.00 0.00 C ATOM 630 C CYS A 466 5.055 0.652 -1.402 1.00 0.00 C ATOM 631 O CYS A 466 4.084 1.161 -0.853 1.00 0.00 O ATOM 632 CB CYS A 466 7.036 1.089 0.078 1.00 0.00 C ATOM 633 SG CYS A 466 7.641 -0.605 0.377 1.00 0.00 S ATOM 0 H CYS A 466 5.835 3.249 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 466 7.078 0.889 -2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.865 1.784 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.292 1.332 0.837 1.00 0.00 H new ATOM 638 N LYS A 467 4.950 -0.425 -2.170 1.00 0.00 N ATOM 639 CA LYS A 467 3.657 -1.069 -2.371 1.00 0.00 C ATOM 640 C LYS A 467 3.803 -2.495 -2.884 1.00 0.00 C ATOM 641 O LYS A 467 4.786 -2.838 -3.545 1.00 0.00 O ATOM 642 CB LYS A 467 2.787 -0.246 -3.330 1.00 0.00 C ATOM 643 CG LYS A 467 3.432 0.036 -4.677 1.00 0.00 C ATOM 644 CD LYS A 467 2.527 0.894 -5.546 1.00 0.00 C ATOM 645 CE LYS A 467 3.179 1.240 -6.875 1.00 0.00 C ATOM 646 NZ LYS A 467 3.362 0.046 -7.743 1.00 0.00 N ATOM 0 H LYS A 467 5.730 -0.866 -2.657 1.00 0.00 H new ATOM 0 HA LYS A 467 3.167 -1.118 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 467 1.848 -0.775 -3.494 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.540 0.703 -2.853 1.00 0.00 H new ATOM 0 HG2 LYS A 467 4.386 0.542 -4.528 1.00 0.00 H new ATOM 0 HG3 LYS A 467 3.646 -0.904 -5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 467 1.591 0.366 -5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 467 2.277 1.812 -5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 467 2.566 1.975 -7.397 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.148 1.705 -6.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 4.063 0.258 -8.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 3.695 -0.754 -7.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 2.455 -0.202 -8.188 1.00 0.00 H new ATOM 660 N ASP A 468 2.829 -3.326 -2.535 1.00 0.00 N ATOM 661 CA ASP A 468 2.801 -4.725 -2.944 1.00 0.00 C ATOM 662 C ASP A 468 1.435 -5.315 -2.631 1.00 0.00 C ATOM 663 O ASP A 468 1.098 -5.411 -1.436 1.00 0.00 O ATOM 664 CB ASP A 468 3.879 -5.530 -2.218 1.00 0.00 C ATOM 665 CG ASP A 468 4.011 -6.942 -2.750 1.00 0.00 C ATOM 666 OD1 ASP A 468 3.728 -7.170 -3.943 1.00 0.00 O ATOM 667 OD2 ASP A 468 4.449 -7.826 -1.983 1.00 0.00 O ATOM 668 OXT ASP A 468 0.687 -5.632 -3.579 1.00 0.00 O ATOM 0 H ASP A 468 2.034 -3.048 -1.959 1.00 0.00 H new ATOM 0 HA ASP A 468 2.995 -4.775 -4.015 1.00 0.00 H new ATOM 0 HB2 ASP A 468 4.836 -5.018 -2.316 1.00 0.00 H new ATOM 0 HB3 ASP A 468 3.644 -5.567 -1.154 1.00 0.00 H new