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 Set 1.1: A 447 LYS NZ :NH3+ 171:sc= 1.21 (180deg=0) USER MOD Set 1.2: A 465 THR OG1 : rot 158:sc= 1.04 USER MOD Single : A 449 LYS NZ :NH3+ -127:sc= 1.23 (180deg=-0.829) USER MOD Single : A 452 LYS NZ :NH3+ -168:sc= -0.0149 (180deg=-0.161) 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+ 176:sc= 1.27 (180deg=1.08) USER MOD Single : A 467 LYS NZ :NH3+ -166:sc= -0.0524 (180deg=-0.257) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.383 -1.507 3.199 1.00 0.00 N ATOM 344 CA CYS A 446 3.699 -1.000 2.851 1.00 0.00 C ATOM 345 C CYS A 446 3.605 0.386 2.220 1.00 0.00 C ATOM 346 O CYS A 446 4.475 1.227 2.441 1.00 0.00 O ATOM 347 CB CYS A 446 4.419 -1.967 1.912 1.00 0.00 C ATOM 348 SG CYS A 446 5.213 -3.366 2.768 1.00 0.00 S ATOM 0 HA CYS A 446 4.278 -0.914 3.771 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.704 -2.355 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.176 -1.419 1.351 1.00 0.00 H new ATOM 353 N LYS A 447 2.533 0.640 1.464 1.00 0.00 N ATOM 354 CA LYS A 447 2.336 1.950 0.851 1.00 0.00 C ATOM 355 C LYS A 447 2.293 3.029 1.928 1.00 0.00 C ATOM 356 O LYS A 447 1.472 2.970 2.844 1.00 0.00 O ATOM 357 CB LYS A 447 1.046 1.957 0.020 1.00 0.00 C ATOM 358 CG LYS A 447 0.577 3.345 -0.406 1.00 0.00 C ATOM 359 CD LYS A 447 1.531 4.006 -1.391 1.00 0.00 C ATOM 360 CE LYS A 447 1.466 3.356 -2.762 1.00 0.00 C ATOM 361 NZ LYS A 447 2.167 4.170 -3.790 1.00 0.00 N ATOM 0 H LYS A 447 1.797 -0.038 1.265 1.00 0.00 H new ATOM 0 HA LYS A 447 3.172 2.161 0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 447 1.200 1.349 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.254 1.481 0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 447 -0.412 3.268 -0.859 1.00 0.00 H new ATOM 0 HG3 LYS A 447 0.475 3.977 0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 447 1.287 5.065 -1.479 1.00 0.00 H new ATOM 0 HD3 LYS A 447 2.549 3.945 -1.008 1.00 0.00 H new ATOM 0 HE2 LYS A 447 1.914 2.363 -2.716 1.00 0.00 H new ATOM 0 HE3 LYS A 447 0.424 3.222 -3.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 2.235 3.628 -4.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 1.634 5.047 -3.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 3.123 4.405 -3.454 1.00 0.00 H new ATOM 375 N GLY A 448 3.250 3.942 1.875 1.00 0.00 N ATOM 376 CA GLY A 448 3.362 4.951 2.904 1.00 0.00 C ATOM 377 C GLY A 448 4.705 4.904 3.599 1.00 0.00 C ATOM 378 O GLY A 448 5.193 5.921 4.092 1.00 0.00 O ATOM 0 H GLY A 448 3.951 4.002 1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.216 5.937 2.463 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.569 4.810 3.638 1.00 0.00 H new ATOM 382 N LYS A 449 5.301 3.720 3.651 1.00 0.00 N ATOM 383 CA LYS A 449 6.593 3.545 4.301 1.00 0.00 C ATOM 384 C LYS A 449 7.715 4.142 3.470 1.00 0.00 C ATOM 385 O LYS A 449 7.715 4.033 2.244 1.00 0.00 O ATOM 386 CB LYS A 449 6.888 2.067 4.527 1.00 0.00 C ATOM 387 CG LYS A 449 6.012 1.408 5.568 1.00 0.00 C ATOM 388 CD LYS A 449 6.382 -0.053 5.725 1.00 0.00 C ATOM 389 CE LYS A 449 5.713 -0.672 6.933 1.00 0.00 C ATOM 390 NZ LYS A 449 6.168 -0.053 8.206 1.00 0.00 N ATOM 0 H LYS A 449 4.911 2.867 3.251 1.00 0.00 H new ATOM 0 HA LYS A 449 6.541 4.062 5.259 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.770 1.537 3.582 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.931 1.958 4.826 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.122 1.922 6.523 1.00 0.00 H new ATOM 0 HG3 LYS A 449 4.965 1.495 5.278 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.092 -0.600 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 449 7.464 -0.146 5.820 1.00 0.00 H new ATOM 0 HE2 LYS A 449 4.632 -0.562 6.844 1.00 0.00 H new ATOM 0 HE3 LYS A 449 5.924 -1.741 6.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 6.496 -0.796 8.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.948 0.607 8.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 5.378 0.464 8.642 1.00 0.00 H new ATOM 404 N GLY A 450 8.720 4.662 4.152 1.00 0.00 N ATOM 405 CA GLY A 450 9.912 5.126 3.481 1.00 0.00 C ATOM 406 C GLY A 450 10.860 3.984 3.175 1.00 0.00 C ATOM 407 O GLY A 450 10.642 2.853 3.619 1.00 0.00 O ATOM 0 H GLY A 450 8.731 4.772 5.166 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.636 5.629 2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.418 5.863 4.105 1.00 0.00 H new ATOM 411 N GLU A 451 11.923 4.285 2.447 1.00 0.00 N ATOM 412 CA GLU A 451 12.937 3.297 2.099 1.00 0.00 C ATOM 413 C GLU A 451 13.633 2.779 3.353 1.00 0.00 C ATOM 414 O GLU A 451 13.951 1.596 3.458 1.00 0.00 O ATOM 415 CB GLU A 451 13.939 3.930 1.133 1.00 0.00 C ATOM 416 CG GLU A 451 15.173 3.087 0.822 1.00 0.00 C ATOM 417 CD GLU A 451 14.880 1.874 -0.037 1.00 0.00 C ATOM 418 OE1 GLU A 451 14.386 0.861 0.492 1.00 0.00 O ATOM 419 OE2 GLU A 451 15.160 1.926 -1.254 1.00 0.00 O ATOM 0 H GLU A 451 12.109 5.218 2.080 1.00 0.00 H new ATOM 0 HA GLU A 451 12.465 2.444 1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.426 4.151 0.197 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.267 4.883 1.549 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.910 3.710 0.316 1.00 0.00 H new ATOM 0 HG3 GLU A 451 15.623 2.758 1.759 1.00 0.00 H new ATOM 426 N LYS A 452 13.776 3.646 4.347 1.00 0.00 N ATOM 427 CA LYS A 452 14.369 3.251 5.619 1.00 0.00 C ATOM 428 C LYS A 452 13.333 2.592 6.534 1.00 0.00 C ATOM 429 O LYS A 452 13.381 2.730 7.759 1.00 0.00 O ATOM 430 CB LYS A 452 15.000 4.456 6.315 1.00 0.00 C ATOM 431 CG LYS A 452 14.022 5.579 6.614 1.00 0.00 C ATOM 432 CD LYS A 452 14.662 6.660 7.471 1.00 0.00 C ATOM 433 CE LYS A 452 15.167 6.101 8.794 1.00 0.00 C ATOM 434 NZ LYS A 452 14.075 5.481 9.592 1.00 0.00 N ATOM 0 H LYS A 452 13.491 4.624 4.298 1.00 0.00 H new ATOM 0 HA LYS A 452 15.149 2.519 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 452 15.455 4.126 7.249 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.803 4.845 5.689 1.00 0.00 H new ATOM 0 HG2 LYS A 452 13.670 6.015 5.679 1.00 0.00 H new ATOM 0 HG3 LYS A 452 13.149 5.176 7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.491 7.113 6.927 1.00 0.00 H new ATOM 0 HD3 LYS A 452 13.936 7.450 7.663 1.00 0.00 H new ATOM 0 HE2 LYS A 452 15.941 5.358 8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 452 15.629 6.901 9.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 14.412 5.298 10.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 13.260 6.127 9.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 13.788 4.584 9.150 1.00 0.00 H new ATOM 448 N ASP A 453 12.421 1.844 5.929 1.00 0.00 N ATOM 449 CA ASP A 453 11.396 1.123 6.672 1.00 0.00 C ATOM 450 C ASP A 453 10.816 -0.003 5.830 1.00 0.00 C ATOM 451 O ASP A 453 10.680 -1.133 6.294 1.00 0.00 O ATOM 452 CB ASP A 453 10.259 2.061 7.080 1.00 0.00 C ATOM 453 CG ASP A 453 9.293 1.399 8.046 1.00 0.00 C ATOM 454 OD1 ASP A 453 9.709 0.465 8.763 1.00 0.00 O ATOM 455 OD2 ASP A 453 8.125 1.834 8.127 1.00 0.00 O ATOM 0 H ASP A 453 12.370 1.720 4.918 1.00 0.00 H new ATOM 0 HA ASP A 453 11.868 0.711 7.564 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.676 2.956 7.541 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.718 2.383 6.190 1.00 0.00 H new ATOM 460 N CYS A 454 10.408 0.333 4.615 1.00 0.00 N ATOM 461 CA CYS A 454 9.762 -0.626 3.735 1.00 0.00 C ATOM 462 C CYS A 454 10.764 -1.640 3.203 1.00 0.00 C ATOM 463 O CYS A 454 11.739 -1.277 2.545 1.00 0.00 O ATOM 464 CB CYS A 454 9.072 0.098 2.577 1.00 0.00 C ATOM 465 SG CYS A 454 7.486 -0.673 2.114 1.00 0.00 S ATOM 0 H CYS A 454 10.514 1.266 4.216 1.00 0.00 H new ATOM 0 HA CYS A 454 9.010 -1.164 4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 454 8.899 1.138 2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 454 9.735 0.105 1.712 1.00 0.00 H new ATOM 470 N LYS A 455 10.516 -2.912 3.490 1.00 0.00 N ATOM 471 CA LYS A 455 11.380 -3.980 3.011 1.00 0.00 C ATOM 472 C LYS A 455 11.135 -4.234 1.526 1.00 0.00 C ATOM 473 O LYS A 455 9.998 -4.426 1.100 1.00 0.00 O ATOM 474 CB LYS A 455 11.169 -5.258 3.834 1.00 0.00 C ATOM 475 CG LYS A 455 9.709 -5.639 4.040 1.00 0.00 C ATOM 476 CD LYS A 455 9.575 -6.959 4.784 1.00 0.00 C ATOM 477 CE LYS A 455 10.193 -6.897 6.171 1.00 0.00 C ATOM 478 NZ LYS A 455 10.133 -8.213 6.857 1.00 0.00 N ATOM 0 H LYS A 455 9.725 -3.227 4.051 1.00 0.00 H new ATOM 0 HA LYS A 455 12.418 -3.672 3.136 1.00 0.00 H new ATOM 0 HB2 LYS A 455 11.681 -6.083 3.339 1.00 0.00 H new ATOM 0 HB3 LYS A 455 11.640 -5.130 4.809 1.00 0.00 H new ATOM 0 HG2 LYS A 455 9.202 -4.852 4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 455 9.212 -5.714 3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 455 8.521 -7.222 4.869 1.00 0.00 H new ATOM 0 HD3 LYS A 455 10.056 -7.750 4.208 1.00 0.00 H new ATOM 0 HE2 LYS A 455 11.231 -6.574 6.093 1.00 0.00 H new ATOM 0 HE3 LYS A 455 9.671 -6.150 6.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 10.564 -8.133 7.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 9.141 -8.509 6.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 10.653 -8.920 6.298 1.00 0.00 H new ATOM 492 N SER A 456 12.192 -4.106 0.738 1.00 0.00 N ATOM 493 CA SER A 456 12.089 -4.180 -0.714 1.00 0.00 C ATOM 494 C SER A 456 11.757 -5.590 -1.236 1.00 0.00 C ATOM 495 O SER A 456 10.947 -5.719 -2.154 1.00 0.00 O ATOM 496 CB SER A 456 13.375 -3.657 -1.349 1.00 0.00 C ATOM 497 OG SER A 456 13.670 -2.348 -0.879 1.00 0.00 O ATOM 0 H SER A 456 13.139 -3.949 1.082 1.00 0.00 H new ATOM 0 HA SER A 456 11.248 -3.550 -1.005 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.201 -4.328 -1.115 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.272 -3.645 -2.434 1.00 0.00 H new ATOM 0 HG SER A 456 14.498 -2.030 -1.295 1.00 0.00 H new ATOM 503 N PRO A 457 12.400 -6.668 -0.736 1.00 0.00 N ATOM 504 CA PRO A 457 12.105 -8.021 -1.221 1.00 0.00 C ATOM 505 C PRO A 457 10.624 -8.366 -1.056 1.00 0.00 C ATOM 506 O PRO A 457 10.008 -8.966 -1.939 1.00 0.00 O ATOM 507 CB PRO A 457 12.973 -8.925 -0.341 1.00 0.00 C ATOM 508 CG PRO A 457 14.066 -8.044 0.151 1.00 0.00 C ATOM 509 CD PRO A 457 13.460 -6.679 0.294 1.00 0.00 C ATOM 0 HA PRO A 457 12.315 -8.133 -2.285 1.00 0.00 H new ATOM 0 HB2 PRO A 457 12.398 -9.341 0.486 1.00 0.00 H new ATOM 0 HB3 PRO A 457 13.369 -9.767 -0.909 1.00 0.00 H new ATOM 0 HG2 PRO A 457 14.456 -8.400 1.105 1.00 0.00 H new ATOM 0 HG3 PRO A 457 14.901 -8.029 -0.549 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.052 -6.523 1.293 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.195 -5.893 0.123 1.00 0.00 H new ATOM 517 N ASP A 458 10.054 -7.965 0.076 1.00 0.00 N ATOM 518 CA ASP A 458 8.649 -8.232 0.365 1.00 0.00 C ATOM 519 C ASP A 458 7.727 -7.232 -0.333 1.00 0.00 C ATOM 520 O ASP A 458 6.681 -7.611 -0.862 1.00 0.00 O ATOM 521 CB ASP A 458 8.394 -8.189 1.869 1.00 0.00 C ATOM 522 CG ASP A 458 7.033 -8.733 2.247 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.803 -9.947 2.064 1.00 0.00 O ATOM 524 OD2 ASP A 458 6.192 -7.959 2.747 1.00 0.00 O ATOM 0 H ASP A 458 10.544 -7.453 0.809 1.00 0.00 H new ATOM 0 HA ASP A 458 8.427 -9.229 -0.016 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.166 -8.764 2.381 1.00 0.00 H new ATOM 0 HB3 ASP A 458 8.479 -7.160 2.218 1.00 0.00 H new ATOM 529 N CYS A 459 8.085 -5.953 -0.301 1.00 0.00 N ATOM 530 CA CYS A 459 7.242 -4.917 -0.886 1.00 0.00 C ATOM 531 C CYS A 459 7.988 -4.142 -1.962 1.00 0.00 C ATOM 532 O CYS A 459 9.152 -3.783 -1.796 1.00 0.00 O ATOM 533 CB CYS A 459 6.724 -3.975 0.202 1.00 0.00 C ATOM 534 SG CYS A 459 5.487 -4.742 1.304 1.00 0.00 S ATOM 0 H CYS A 459 8.948 -5.610 0.121 1.00 0.00 H new ATOM 0 HA CYS A 459 6.389 -5.402 -1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.566 -3.627 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.283 -3.096 -0.269 1.00 0.00 H new ATOM 539 N LYS A 460 7.321 -3.944 -3.087 1.00 0.00 N ATOM 540 CA LYS A 460 7.917 -3.295 -4.245 1.00 0.00 C ATOM 541 C LYS A 460 8.266 -1.844 -3.941 1.00 0.00 C ATOM 542 O LYS A 460 7.468 -1.107 -3.358 1.00 0.00 O ATOM 543 CB LYS A 460 6.944 -3.357 -5.423 1.00 0.00 C ATOM 544 CG LYS A 460 6.389 -4.748 -5.677 1.00 0.00 C ATOM 545 CD LYS A 460 5.014 -4.681 -6.317 1.00 0.00 C ATOM 546 CE LYS A 460 4.342 -6.044 -6.341 1.00 0.00 C ATOM 547 NZ LYS A 460 2.921 -5.947 -6.759 1.00 0.00 N ATOM 0 H LYS A 460 6.351 -4.228 -3.224 1.00 0.00 H new ATOM 0 HA LYS A 460 8.838 -3.820 -4.499 1.00 0.00 H new ATOM 0 HB2 LYS A 460 6.116 -2.672 -5.237 1.00 0.00 H new ATOM 0 HB3 LYS A 460 7.451 -3.007 -6.322 1.00 0.00 H new ATOM 0 HG2 LYS A 460 7.069 -5.301 -6.326 1.00 0.00 H new ATOM 0 HG3 LYS A 460 6.329 -5.296 -4.737 1.00 0.00 H new ATOM 0 HD2 LYS A 460 4.390 -3.976 -5.767 1.00 0.00 H new ATOM 0 HD3 LYS A 460 5.104 -4.301 -7.335 1.00 0.00 H new ATOM 0 HE2 LYS A 460 4.878 -6.702 -7.024 1.00 0.00 H new ATOM 0 HE3 LYS A 460 4.400 -6.496 -5.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 2.514 -6.901 -6.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 2.389 -5.395 -6.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 2.863 -5.477 -7.685 1.00 0.00 H new ATOM 561 N TRP A 461 9.425 -1.422 -4.413 1.00 0.00 N ATOM 562 CA TRP A 461 9.847 -0.041 -4.277 1.00 0.00 C ATOM 563 C TRP A 461 10.047 0.562 -5.658 1.00 0.00 C ATOM 564 O TRP A 461 10.704 -0.044 -6.511 1.00 0.00 O ATOM 565 CB TRP A 461 11.150 0.046 -3.485 1.00 0.00 C ATOM 566 CG TRP A 461 11.480 1.438 -3.051 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.429 2.262 -3.578 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.872 2.158 -1.981 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.424 3.463 -2.916 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.481 3.419 -1.927 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.859 1.860 -1.068 1.00 0.00 C ATOM 572 CZ2 TRP A 461 11.116 4.379 -0.993 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.501 2.813 -0.141 1.00 0.00 C ATOM 574 CH2 TRP A 461 10.124 4.060 -0.113 1.00 0.00 C ATOM 0 H TRP A 461 10.094 -2.021 -4.897 1.00 0.00 H new ATOM 0 HA TRP A 461 9.077 0.512 -3.740 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.078 -0.595 -2.606 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.966 -0.341 -4.095 1.00 0.00 H new ATOM 0 HD1 TRP A 461 13.087 2.007 -4.395 1.00 0.00 H new ATOM 0 HE1 TRP A 461 13.026 4.259 -3.127 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.365 0.900 -1.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.600 5.344 -0.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.725 2.591 0.576 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.814 4.789 0.621 1.00 0.00 H new ATOM 585 N GLU A 462 9.446 1.723 -5.892 1.00 0.00 N ATOM 586 CA GLU A 462 9.525 2.371 -7.192 1.00 0.00 C ATOM 587 C GLU A 462 8.963 3.787 -7.124 1.00 0.00 C ATOM 588 O GLU A 462 7.875 4.001 -6.595 1.00 0.00 O ATOM 589 CB GLU A 462 8.749 1.552 -8.226 1.00 0.00 C ATOM 590 CG GLU A 462 8.798 2.124 -9.631 1.00 0.00 C ATOM 591 CD GLU A 462 7.987 1.307 -10.612 1.00 0.00 C ATOM 592 OE1 GLU A 462 8.341 0.132 -10.850 1.00 0.00 O ATOM 593 OE2 GLU A 462 6.986 1.830 -11.144 1.00 0.00 O ATOM 0 H GLU A 462 8.900 2.233 -5.198 1.00 0.00 H new ATOM 0 HA GLU A 462 10.572 2.430 -7.488 1.00 0.00 H new ATOM 0 HB2 GLU A 462 9.147 0.538 -8.244 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.708 1.480 -7.910 1.00 0.00 H new ATOM 0 HG2 GLU A 462 8.424 3.148 -9.617 1.00 0.00 H new ATOM 0 HG3 GLU A 462 9.834 2.168 -9.967 1.00 0.00 H new ATOM 600 N GLY A 463 9.710 4.741 -7.670 1.00 0.00 N ATOM 601 CA GLY A 463 9.261 6.124 -7.716 1.00 0.00 C ATOM 602 C GLY A 463 9.083 6.742 -6.342 1.00 0.00 C ATOM 603 O GLY A 463 8.206 7.586 -6.143 1.00 0.00 O ATOM 0 H GLY A 463 10.627 4.580 -8.086 1.00 0.00 H new ATOM 0 HA2 GLY A 463 9.982 6.714 -8.282 1.00 0.00 H new ATOM 0 HA3 GLY A 463 8.315 6.174 -8.255 1.00 0.00 H new ATOM 607 N GLY A 464 9.966 6.380 -5.420 1.00 0.00 N ATOM 608 CA GLY A 464 9.934 6.949 -4.084 1.00 0.00 C ATOM 609 C GLY A 464 8.638 6.656 -3.352 1.00 0.00 C ATOM 610 O GLY A 464 8.112 7.511 -2.637 1.00 0.00 O ATOM 0 H GLY A 464 10.709 5.698 -5.574 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.770 6.555 -3.506 1.00 0.00 H new ATOM 0 HA3 GLY A 464 10.073 8.028 -4.150 1.00 0.00 H new ATOM 614 N THR A 465 8.132 5.444 -3.514 1.00 0.00 N ATOM 615 CA THR A 465 6.910 5.029 -2.850 1.00 0.00 C ATOM 616 C THR A 465 6.815 3.507 -2.848 1.00 0.00 C ATOM 617 O THR A 465 7.275 2.842 -3.781 1.00 0.00 O ATOM 618 CB THR A 465 5.650 5.650 -3.511 1.00 0.00 C ATOM 619 OG1 THR A 465 4.473 5.325 -2.754 1.00 0.00 O ATOM 620 CG2 THR A 465 5.477 5.164 -4.944 1.00 0.00 C ATOM 0 H THR A 465 8.553 4.727 -4.104 1.00 0.00 H new ATOM 0 HA THR A 465 6.947 5.392 -1.823 1.00 0.00 H new ATOM 0 HB THR A 465 5.789 6.731 -3.524 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.768 5.977 -2.949 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.586 5.618 -5.377 1.00 0.00 H new ATOM 0 HG22 THR A 465 6.350 5.446 -5.532 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.371 4.079 -4.950 1.00 0.00 H new ATOM 628 N CYS A 466 6.357 2.960 -1.737 1.00 0.00 N ATOM 629 CA CYS A 466 6.291 1.523 -1.565 1.00 0.00 C ATOM 630 C CYS A 466 4.931 1.003 -2.008 1.00 0.00 C ATOM 631 O CYS A 466 3.921 1.694 -1.862 1.00 0.00 O ATOM 632 CB CYS A 466 6.555 1.152 -0.109 1.00 0.00 C ATOM 633 SG CYS A 466 7.368 -0.462 0.105 1.00 0.00 S ATOM 0 H CYS A 466 6.023 3.495 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 466 7.059 1.060 -2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.176 1.924 0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.608 1.146 0.431 1.00 0.00 H new ATOM 638 N LYS A 467 4.909 -0.179 -2.600 1.00 0.00 N ATOM 639 CA LYS A 467 3.668 -0.754 -3.100 1.00 0.00 C ATOM 640 C LYS A 467 3.710 -2.277 -3.031 1.00 0.00 C ATOM 641 O LYS A 467 4.767 -2.880 -3.176 1.00 0.00 O ATOM 642 CB LYS A 467 3.385 -0.295 -4.541 1.00 0.00 C ATOM 643 CG LYS A 467 4.402 -0.754 -5.578 1.00 0.00 C ATOM 644 CD LYS A 467 5.604 0.181 -5.665 1.00 0.00 C ATOM 645 CE LYS A 467 5.210 1.570 -6.153 1.00 0.00 C ATOM 646 NZ LYS A 467 4.556 1.532 -7.488 1.00 0.00 N ATOM 0 H LYS A 467 5.734 -0.760 -2.747 1.00 0.00 H new ATOM 0 HA LYS A 467 2.858 -0.399 -2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.400 -0.659 -4.835 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.340 0.794 -4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 467 4.744 -1.759 -5.329 1.00 0.00 H new ATOM 0 HG3 LYS A 467 3.920 -0.814 -6.554 1.00 0.00 H new ATOM 0 HD2 LYS A 467 6.074 0.260 -4.685 1.00 0.00 H new ATOM 0 HD3 LYS A 467 6.346 -0.244 -6.341 1.00 0.00 H new ATOM 0 HE2 LYS A 467 4.533 2.028 -5.432 1.00 0.00 H new ATOM 0 HE3 LYS A 467 6.097 2.201 -6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 4.520 2.493 -7.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 5.101 0.915 -8.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 3.589 1.162 -7.390 1.00 0.00 H new ATOM 660 N ASP A 468 2.564 -2.891 -2.789 1.00 0.00 N ATOM 661 CA ASP A 468 2.483 -4.342 -2.712 1.00 0.00 C ATOM 662 C ASP A 468 1.274 -4.827 -3.494 1.00 0.00 C ATOM 663 O ASP A 468 1.459 -5.414 -4.581 1.00 0.00 O ATOM 664 CB ASP A 468 2.378 -4.802 -1.258 1.00 0.00 C ATOM 665 CG ASP A 468 2.514 -6.307 -1.104 1.00 0.00 C ATOM 666 OD1 ASP A 468 2.952 -6.981 -2.059 1.00 0.00 O ATOM 667 OD2 ASP A 468 2.220 -6.825 -0.008 1.00 0.00 O ATOM 668 OXT ASP A 468 0.138 -4.584 -3.038 1.00 0.00 O ATOM 0 H ASP A 468 1.677 -2.409 -2.642 1.00 0.00 H new ATOM 0 HA ASP A 468 3.391 -4.765 -3.142 1.00 0.00 H new ATOM 0 HB2 ASP A 468 3.152 -4.310 -0.670 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.418 -4.485 -0.850 1.00 0.00 H new