USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 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+ -161:sc= -0.0655 (180deg=-0.394) USER MOD Single : A 449 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 455 LYS NZ :NH3+ 175:sc= 0.666 (180deg=0.634) USER MOD Single : A 456 SER OG : rot 180:sc= 0.00181 USER MOD Single : A 460 LYS NZ :NH3+ -123:sc= 0.0256 (180deg=0.00225) USER MOD Single : A 465 THR OG1 : rot -130:sc=-5.05e-05 USER MOD Single : A 467 LYS NZ :NH3+ -171:sc= 1.33 (180deg=1.18) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.419 -1.428 3.042 1.00 0.00 N ATOM 344 CA CYS A 446 3.701 -0.824 2.740 1.00 0.00 C ATOM 345 C CYS A 446 3.521 0.654 2.435 1.00 0.00 C ATOM 346 O CYS A 446 4.376 1.476 2.775 1.00 0.00 O ATOM 347 CB CYS A 446 4.357 -1.538 1.559 1.00 0.00 C ATOM 348 SG CYS A 446 4.885 -3.248 1.918 1.00 0.00 S ATOM 0 HA CYS A 446 4.352 -0.924 3.608 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.657 -1.554 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.224 -0.962 1.237 1.00 0.00 H new ATOM 353 N LYS A 447 2.410 0.975 1.778 1.00 0.00 N ATOM 354 CA LYS A 447 2.088 2.346 1.406 1.00 0.00 C ATOM 355 C LYS A 447 2.158 3.267 2.620 1.00 0.00 C ATOM 356 O LYS A 447 1.416 3.095 3.593 1.00 0.00 O ATOM 357 CB LYS A 447 0.688 2.398 0.784 1.00 0.00 C ATOM 358 CG LYS A 447 0.228 3.795 0.395 1.00 0.00 C ATOM 359 CD LYS A 447 1.192 4.453 -0.577 1.00 0.00 C ATOM 360 CE LYS A 447 0.624 5.742 -1.143 1.00 0.00 C ATOM 361 NZ LYS A 447 -0.585 5.495 -1.974 1.00 0.00 N ATOM 0 H LYS A 447 1.710 0.292 1.490 1.00 0.00 H new ATOM 0 HA LYS A 447 2.820 2.690 0.675 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.673 1.763 -0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 447 -0.027 1.976 1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 447 -0.763 3.740 -0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 447 0.137 4.411 1.290 1.00 0.00 H new ATOM 0 HD2 LYS A 447 2.134 4.662 -0.070 1.00 0.00 H new ATOM 0 HD3 LYS A 447 1.414 3.764 -1.392 1.00 0.00 H new ATOM 0 HE2 LYS A 447 0.372 6.418 -0.326 1.00 0.00 H new ATOM 0 HE3 LYS A 447 1.384 6.240 -1.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -0.755 6.314 -2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -0.438 4.646 -2.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -1.408 5.351 -1.355 1.00 0.00 H new ATOM 375 N GLY A 448 3.097 4.200 2.578 1.00 0.00 N ATOM 376 CA GLY A 448 3.317 5.089 3.698 1.00 0.00 C ATOM 377 C GLY A 448 4.740 5.004 4.205 1.00 0.00 C ATOM 378 O GLY A 448 5.275 5.969 4.751 1.00 0.00 O ATOM 0 H GLY A 448 3.715 4.357 1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.097 6.114 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.627 4.838 4.504 1.00 0.00 H new ATOM 382 N LYS A 449 5.354 3.841 4.025 1.00 0.00 N ATOM 383 CA LYS A 449 6.722 3.619 4.463 1.00 0.00 C ATOM 384 C LYS A 449 7.726 4.195 3.471 1.00 0.00 C ATOM 385 O LYS A 449 7.572 4.035 2.259 1.00 0.00 O ATOM 386 CB LYS A 449 6.987 2.124 4.651 1.00 0.00 C ATOM 387 CG LYS A 449 6.393 1.551 5.928 1.00 0.00 C ATOM 388 CD LYS A 449 6.842 0.115 6.154 1.00 0.00 C ATOM 389 CE LYS A 449 5.939 -0.885 5.453 1.00 0.00 C ATOM 390 NZ LYS A 449 4.738 -1.204 6.268 1.00 0.00 N ATOM 0 H LYS A 449 4.921 3.034 3.576 1.00 0.00 H new ATOM 0 HA LYS A 449 6.848 4.132 5.416 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.580 1.582 3.797 1.00 0.00 H new ATOM 0 HB3 LYS A 449 8.063 1.953 4.653 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.692 2.165 6.777 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.305 1.589 5.874 1.00 0.00 H new ATOM 0 HD2 LYS A 449 7.864 -0.006 5.794 1.00 0.00 H new ATOM 0 HD3 LYS A 449 6.854 -0.096 7.223 1.00 0.00 H new ATOM 0 HE2 LYS A 449 5.628 -0.482 4.489 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.496 -1.800 5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 4.145 -1.889 5.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 5.034 -1.611 7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 4.194 -0.335 6.439 1.00 0.00 H new ATOM 404 N GLY A 450 8.769 4.830 3.995 1.00 0.00 N ATOM 405 CA GLY A 450 9.827 5.358 3.156 1.00 0.00 C ATOM 406 C GLY A 450 10.756 4.264 2.667 1.00 0.00 C ATOM 407 O GLY A 450 10.467 3.083 2.840 1.00 0.00 O ATOM 0 H GLY A 450 8.900 4.989 4.994 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.390 5.873 2.301 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.399 6.098 3.715 1.00 0.00 H new ATOM 411 N GLU A 451 11.875 4.649 2.067 1.00 0.00 N ATOM 412 CA GLU A 451 12.833 3.685 1.527 1.00 0.00 C ATOM 413 C GLU A 451 13.421 2.802 2.627 1.00 0.00 C ATOM 414 O GLU A 451 13.525 1.584 2.468 1.00 0.00 O ATOM 415 CB GLU A 451 13.958 4.410 0.784 1.00 0.00 C ATOM 416 CG GLU A 451 15.022 3.472 0.231 1.00 0.00 C ATOM 417 CD GLU A 451 16.155 4.206 -0.452 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.772 5.083 0.184 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.455 3.889 -1.621 1.00 0.00 O ATOM 0 H GLU A 451 12.145 5.625 1.940 1.00 0.00 H new ATOM 0 HA GLU A 451 12.296 3.043 0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.529 4.985 -0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.429 5.123 1.460 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.425 2.868 1.044 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.561 2.785 -0.478 1.00 0.00 H new ATOM 426 N LYS A 452 13.825 3.423 3.729 1.00 0.00 N ATOM 427 CA LYS A 452 14.428 2.697 4.843 1.00 0.00 C ATOM 428 C LYS A 452 13.428 1.726 5.471 1.00 0.00 C ATOM 429 O LYS A 452 13.798 0.644 5.926 1.00 0.00 O ATOM 430 CB LYS A 452 14.965 3.673 5.899 1.00 0.00 C ATOM 431 CG LYS A 452 13.912 4.606 6.475 1.00 0.00 C ATOM 432 CD LYS A 452 14.495 5.529 7.534 1.00 0.00 C ATOM 433 CE LYS A 452 15.029 4.748 8.722 1.00 0.00 C ATOM 434 NZ LYS A 452 15.533 5.645 9.793 1.00 0.00 N ATOM 0 H LYS A 452 13.746 4.429 3.876 1.00 0.00 H new ATOM 0 HA LYS A 452 15.264 2.117 4.452 1.00 0.00 H new ATOM 0 HB2 LYS A 452 15.412 3.101 6.712 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.761 4.271 5.454 1.00 0.00 H new ATOM 0 HG2 LYS A 452 13.476 5.202 5.673 1.00 0.00 H new ATOM 0 HG3 LYS A 452 13.104 4.018 6.910 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.298 6.123 7.098 1.00 0.00 H new ATOM 0 HD3 LYS A 452 13.729 6.227 7.871 1.00 0.00 H new ATOM 0 HE2 LYS A 452 14.240 4.112 9.123 1.00 0.00 H new ATOM 0 HE3 LYS A 452 15.832 4.089 8.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 15.889 5.073 10.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 16.303 6.234 9.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 14.760 6.256 10.126 1.00 0.00 H new ATOM 448 N ASP A 453 12.160 2.114 5.485 1.00 0.00 N ATOM 449 CA ASP A 453 11.112 1.267 6.041 1.00 0.00 C ATOM 450 C ASP A 453 10.693 0.195 5.042 1.00 0.00 C ATOM 451 O ASP A 453 10.431 -0.947 5.417 1.00 0.00 O ATOM 452 CB ASP A 453 9.894 2.103 6.447 1.00 0.00 C ATOM 453 CG ASP A 453 10.054 2.774 7.795 1.00 0.00 C ATOM 454 OD1 ASP A 453 10.964 3.617 7.944 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.261 2.470 8.712 1.00 0.00 O ATOM 0 H ASP A 453 11.832 3.008 5.119 1.00 0.00 H new ATOM 0 HA ASP A 453 11.516 0.780 6.929 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.715 2.865 5.688 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.013 1.462 6.470 1.00 0.00 H new ATOM 460 N CYS A 454 10.601 0.583 3.775 1.00 0.00 N ATOM 461 CA CYS A 454 10.166 -0.317 2.716 1.00 0.00 C ATOM 462 C CYS A 454 11.077 -1.536 2.628 1.00 0.00 C ATOM 463 O CYS A 454 12.244 -1.426 2.253 1.00 0.00 O ATOM 464 CB CYS A 454 10.165 0.415 1.369 1.00 0.00 C ATOM 465 SG CYS A 454 9.288 -0.467 0.038 1.00 0.00 S ATOM 0 H CYS A 454 10.825 1.525 3.455 1.00 0.00 H new ATOM 0 HA CYS A 454 9.156 -0.651 2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.708 1.396 1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.196 0.583 1.059 1.00 0.00 H new ATOM 470 N LYS A 455 10.528 -2.698 2.933 1.00 0.00 N ATOM 471 CA LYS A 455 11.268 -3.941 2.828 1.00 0.00 C ATOM 472 C LYS A 455 11.137 -4.491 1.420 1.00 0.00 C ATOM 473 O LYS A 455 10.027 -4.639 0.914 1.00 0.00 O ATOM 474 CB LYS A 455 10.745 -4.956 3.845 1.00 0.00 C ATOM 475 CG LYS A 455 10.853 -4.494 5.293 1.00 0.00 C ATOM 476 CD LYS A 455 12.259 -4.674 5.857 1.00 0.00 C ATOM 477 CE LYS A 455 13.257 -3.674 5.289 1.00 0.00 C ATOM 478 NZ LYS A 455 12.951 -2.278 5.698 1.00 0.00 N ATOM 0 H LYS A 455 9.567 -2.806 3.257 1.00 0.00 H new ATOM 0 HA LYS A 455 12.320 -3.751 3.041 1.00 0.00 H new ATOM 0 HB2 LYS A 455 9.701 -5.174 3.621 1.00 0.00 H new ATOM 0 HB3 LYS A 455 11.298 -5.888 3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 455 10.570 -3.443 5.359 1.00 0.00 H new ATOM 0 HG3 LYS A 455 10.145 -5.054 5.904 1.00 0.00 H new ATOM 0 HD2 LYS A 455 12.226 -4.571 6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 455 12.604 -5.686 5.643 1.00 0.00 H new ATOM 0 HE2 LYS A 455 14.261 -3.936 5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 455 13.255 -3.740 4.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 13.703 -1.644 5.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 12.041 -1.987 5.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 12.895 -2.225 6.735 1.00 0.00 H new ATOM 492 N SER A 456 12.266 -4.749 0.780 1.00 0.00 N ATOM 493 CA SER A 456 12.280 -5.220 -0.599 1.00 0.00 C ATOM 494 C SER A 456 11.551 -6.564 -0.767 1.00 0.00 C ATOM 495 O SER A 456 10.722 -6.697 -1.665 1.00 0.00 O ATOM 496 CB SER A 456 13.723 -5.320 -1.100 1.00 0.00 C ATOM 497 OG SER A 456 14.461 -4.155 -0.761 1.00 0.00 O ATOM 0 H SER A 456 13.191 -4.640 1.195 1.00 0.00 H new ATOM 0 HA SER A 456 11.737 -4.492 -1.202 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.202 -6.198 -0.666 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.728 -5.456 -2.181 1.00 0.00 H new ATOM 0 HG SER A 456 15.380 -4.243 -1.090 1.00 0.00 H new ATOM 503 N PRO A 457 11.836 -7.588 0.070 1.00 0.00 N ATOM 504 CA PRO A 457 11.167 -8.892 -0.038 1.00 0.00 C ATOM 505 C PRO A 457 9.655 -8.778 0.142 1.00 0.00 C ATOM 506 O PRO A 457 8.892 -9.622 -0.332 1.00 0.00 O ATOM 507 CB PRO A 457 11.776 -9.716 1.102 1.00 0.00 C ATOM 508 CG PRO A 457 12.364 -8.716 2.034 1.00 0.00 C ATOM 509 CD PRO A 457 12.815 -7.579 1.170 1.00 0.00 C ATOM 0 HA PRO A 457 11.312 -9.338 -1.022 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.018 -10.320 1.600 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.537 -10.402 0.729 1.00 0.00 H new ATOM 0 HG2 PRO A 457 11.629 -8.384 2.767 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.199 -9.142 2.590 1.00 0.00 H new ATOM 0 HD2 PRO A 457 12.805 -6.633 1.711 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.832 -7.728 0.806 1.00 0.00 H new ATOM 517 N ASP A 458 9.237 -7.756 0.874 1.00 0.00 N ATOM 518 CA ASP A 458 7.824 -7.543 1.155 1.00 0.00 C ATOM 519 C ASP A 458 7.168 -6.710 0.054 1.00 0.00 C ATOM 520 O ASP A 458 6.073 -7.032 -0.412 1.00 0.00 O ATOM 521 CB ASP A 458 7.650 -6.852 2.513 1.00 0.00 C ATOM 522 CG ASP A 458 6.213 -6.860 3.004 1.00 0.00 C ATOM 523 OD1 ASP A 458 5.359 -7.509 2.366 1.00 0.00 O ATOM 524 OD2 ASP A 458 5.935 -6.231 4.049 1.00 0.00 O ATOM 0 H ASP A 458 9.858 -7.059 1.285 1.00 0.00 H new ATOM 0 HA ASP A 458 7.334 -8.516 1.187 1.00 0.00 H new ATOM 0 HB2 ASP A 458 8.282 -7.347 3.250 1.00 0.00 H new ATOM 0 HB3 ASP A 458 7.996 -5.821 2.437 1.00 0.00 H new ATOM 529 N CYS A 459 7.835 -5.636 -0.354 1.00 0.00 N ATOM 530 CA CYS A 459 7.276 -4.724 -1.342 1.00 0.00 C ATOM 531 C CYS A 459 8.361 -4.129 -2.236 1.00 0.00 C ATOM 532 O CYS A 459 9.512 -3.971 -1.826 1.00 0.00 O ATOM 533 CB CYS A 459 6.499 -3.604 -0.644 1.00 0.00 C ATOM 534 SG CYS A 459 4.919 -4.140 0.096 1.00 0.00 S ATOM 0 H CYS A 459 8.762 -5.377 -0.016 1.00 0.00 H new ATOM 0 HA CYS A 459 6.598 -5.295 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.126 -3.174 0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.299 -2.811 -1.365 1.00 0.00 H new ATOM 539 N LYS A 460 7.972 -3.773 -3.448 1.00 0.00 N ATOM 540 CA LYS A 460 8.875 -3.159 -4.406 1.00 0.00 C ATOM 541 C LYS A 460 8.865 -1.645 -4.246 1.00 0.00 C ATOM 542 O LYS A 460 7.803 -1.022 -4.254 1.00 0.00 O ATOM 543 CB LYS A 460 8.450 -3.530 -5.830 1.00 0.00 C ATOM 544 CG LYS A 460 9.365 -2.990 -6.916 1.00 0.00 C ATOM 545 CD LYS A 460 10.708 -3.700 -6.917 1.00 0.00 C ATOM 546 CE LYS A 460 11.610 -3.189 -8.026 1.00 0.00 C ATOM 547 NZ LYS A 460 12.045 -1.785 -7.795 1.00 0.00 N ATOM 0 H LYS A 460 7.022 -3.901 -3.796 1.00 0.00 H new ATOM 0 HA LYS A 460 9.885 -3.526 -4.222 1.00 0.00 H new ATOM 0 HB2 LYS A 460 8.408 -4.616 -5.913 1.00 0.00 H new ATOM 0 HB3 LYS A 460 7.440 -3.158 -6.004 1.00 0.00 H new ATOM 0 HG2 LYS A 460 8.888 -3.111 -7.888 1.00 0.00 H new ATOM 0 HG3 LYS A 460 9.518 -1.921 -6.766 1.00 0.00 H new ATOM 0 HD2 LYS A 460 11.197 -3.555 -5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 460 10.553 -4.772 -7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 460 12.487 -3.831 -8.103 1.00 0.00 H new ATOM 0 HE3 LYS A 460 11.084 -3.252 -8.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 11.767 -1.197 -8.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 11.594 -1.419 -6.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 13.079 -1.756 -7.684 1.00 0.00 H new ATOM 561 N TRP A 461 10.039 -1.041 -4.185 1.00 0.00 N ATOM 562 CA TRP A 461 10.121 0.404 -4.152 1.00 0.00 C ATOM 563 C TRP A 461 9.927 0.952 -5.561 1.00 0.00 C ATOM 564 O TRP A 461 10.722 0.667 -6.460 1.00 0.00 O ATOM 565 CB TRP A 461 11.463 0.870 -3.591 1.00 0.00 C ATOM 566 CG TRP A 461 11.504 2.344 -3.345 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.194 3.278 -4.061 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.826 3.054 -2.306 1.00 0.00 C ATOM 569 NE1 TRP A 461 11.985 4.526 -3.527 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.152 4.413 -2.445 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.979 2.668 -1.265 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.652 5.389 -1.587 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.486 3.634 -0.416 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.824 4.981 -0.578 1.00 0.00 C ATOM 0 H TRP A 461 10.937 -1.524 -4.158 1.00 0.00 H new ATOM 0 HA TRP A 461 9.336 0.781 -3.497 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.665 0.344 -2.658 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.257 0.600 -4.287 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.813 3.067 -4.921 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.385 5.396 -3.879 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.715 1.630 -1.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.909 6.430 -1.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.827 3.346 0.389 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.423 5.714 0.107 1.00 0.00 H new ATOM 585 N GLU A 462 8.829 1.662 -5.770 1.00 0.00 N ATOM 586 CA GLU A 462 8.508 2.183 -7.092 1.00 0.00 C ATOM 587 C GLU A 462 9.396 3.373 -7.434 1.00 0.00 C ATOM 588 O GLU A 462 9.951 3.456 -8.530 1.00 0.00 O ATOM 589 CB GLU A 462 7.038 2.594 -7.156 1.00 0.00 C ATOM 590 CG GLU A 462 6.571 2.968 -8.554 1.00 0.00 C ATOM 591 CD GLU A 462 5.200 3.615 -8.560 1.00 0.00 C ATOM 592 OE1 GLU A 462 4.690 3.952 -7.470 1.00 0.00 O ATOM 593 OE2 GLU A 462 4.634 3.802 -9.655 1.00 0.00 O ATOM 0 H GLU A 462 8.148 1.890 -5.046 1.00 0.00 H new ATOM 0 HA GLU A 462 8.689 1.394 -7.822 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.424 1.774 -6.784 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.877 3.441 -6.489 1.00 0.00 H new ATOM 0 HG2 GLU A 462 7.292 3.651 -9.003 1.00 0.00 H new ATOM 0 HG3 GLU A 462 6.549 2.074 -9.176 1.00 0.00 H new ATOM 600 N GLY A 463 9.509 4.290 -6.489 1.00 0.00 N ATOM 601 CA GLY A 463 10.309 5.478 -6.688 1.00 0.00 C ATOM 602 C GLY A 463 10.121 6.459 -5.557 1.00 0.00 C ATOM 603 O GLY A 463 11.090 6.948 -4.980 1.00 0.00 O ATOM 0 H GLY A 463 9.055 4.231 -5.577 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.361 5.203 -6.763 1.00 0.00 H new ATOM 0 HA3 GLY A 463 10.035 5.950 -7.632 1.00 0.00 H new ATOM 607 N GLY A 464 8.870 6.687 -5.192 1.00 0.00 N ATOM 608 CA GLY A 464 8.567 7.562 -4.081 1.00 0.00 C ATOM 609 C GLY A 464 7.434 7.016 -3.244 1.00 0.00 C ATOM 610 O GLY A 464 6.688 7.771 -2.622 1.00 0.00 O ATOM 0 H GLY A 464 8.054 6.279 -5.649 1.00 0.00 H new ATOM 0 HA2 GLY A 464 9.454 7.685 -3.460 1.00 0.00 H new ATOM 0 HA3 GLY A 464 8.301 8.550 -4.456 1.00 0.00 H new ATOM 614 N THR A 465 7.345 5.693 -3.190 1.00 0.00 N ATOM 615 CA THR A 465 6.334 5.018 -2.396 1.00 0.00 C ATOM 616 C THR A 465 6.614 3.517 -2.349 1.00 0.00 C ATOM 617 O THR A 465 7.115 2.931 -3.317 1.00 0.00 O ATOM 618 CB THR A 465 4.902 5.268 -2.944 1.00 0.00 C ATOM 619 OG1 THR A 465 3.926 4.853 -1.981 1.00 0.00 O ATOM 620 CG2 THR A 465 4.663 4.523 -4.250 1.00 0.00 C ATOM 0 H THR A 465 7.970 5.063 -3.694 1.00 0.00 H new ATOM 0 HA THR A 465 6.383 5.432 -1.389 1.00 0.00 H new ATOM 0 HB THR A 465 4.807 6.337 -3.134 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.263 4.276 -2.415 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.651 4.722 -4.603 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.381 4.860 -4.998 1.00 0.00 H new ATOM 0 HG23 THR A 465 4.786 3.452 -4.086 1.00 0.00 H new ATOM 628 N CYS A 466 6.305 2.908 -1.217 1.00 0.00 N ATOM 629 CA CYS A 466 6.464 1.475 -1.050 1.00 0.00 C ATOM 630 C CYS A 466 5.190 0.793 -1.527 1.00 0.00 C ATOM 631 O CYS A 466 4.096 1.305 -1.283 1.00 0.00 O ATOM 632 CB CYS A 466 6.746 1.142 0.415 1.00 0.00 C ATOM 633 SG CYS A 466 7.372 -0.547 0.697 1.00 0.00 S ATOM 0 H CYS A 466 5.940 3.389 -0.395 1.00 0.00 H new ATOM 0 HA CYS A 466 7.310 1.119 -1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.473 1.855 0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.829 1.277 0.989 1.00 0.00 H new ATOM 638 N LYS A 467 5.324 -0.245 -2.346 1.00 0.00 N ATOM 639 CA LYS A 467 4.158 -0.844 -2.986 1.00 0.00 C ATOM 640 C LYS A 467 4.428 -2.276 -3.429 1.00 0.00 C ATOM 641 O LYS A 467 5.565 -2.653 -3.678 1.00 0.00 O ATOM 642 CB LYS A 467 3.723 0.020 -4.179 1.00 0.00 C ATOM 643 CG LYS A 467 4.852 0.390 -5.137 1.00 0.00 C ATOM 644 CD LYS A 467 5.076 -0.681 -6.190 1.00 0.00 C ATOM 645 CE LYS A 467 3.873 -0.805 -7.107 1.00 0.00 C ATOM 646 NZ LYS A 467 3.945 -2.017 -7.961 1.00 0.00 N ATOM 0 H LYS A 467 6.214 -0.684 -2.580 1.00 0.00 H new ATOM 0 HA LYS A 467 3.351 -0.882 -2.254 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.952 -0.513 -4.735 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.269 0.936 -3.802 1.00 0.00 H new ATOM 0 HG2 LYS A 467 4.618 1.336 -5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 467 5.772 0.542 -4.572 1.00 0.00 H new ATOM 0 HD2 LYS A 467 5.962 -0.438 -6.777 1.00 0.00 H new ATOM 0 HD3 LYS A 467 5.268 -1.638 -5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 467 2.963 -0.838 -6.508 1.00 0.00 H new ATOM 0 HE3 LYS A 467 3.807 0.080 -7.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 3.188 -1.985 -8.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 4.869 -2.051 -8.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 3.828 -2.865 -7.371 1.00 0.00 H new ATOM 660 N ASP A 468 3.375 -3.075 -3.501 1.00 0.00 N ATOM 661 CA ASP A 468 3.495 -4.466 -3.923 1.00 0.00 C ATOM 662 C ASP A 468 3.820 -4.557 -5.412 1.00 0.00 C ATOM 663 O ASP A 468 3.098 -3.933 -6.220 1.00 0.00 O ATOM 664 CB ASP A 468 2.199 -5.221 -3.630 1.00 0.00 C ATOM 665 CG ASP A 468 2.232 -6.647 -4.143 1.00 0.00 C ATOM 666 OD1 ASP A 468 3.042 -7.453 -3.634 1.00 0.00 O ATOM 667 OD2 ASP A 468 1.449 -6.969 -5.061 1.00 0.00 O ATOM 668 OXT ASP A 468 4.797 -5.245 -5.771 1.00 0.00 O ATOM 0 H ASP A 468 2.424 -2.785 -3.272 1.00 0.00 H new ATOM 0 HA ASP A 468 4.311 -4.921 -3.361 1.00 0.00 H new ATOM 0 HB2 ASP A 468 2.021 -5.229 -2.555 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.363 -4.693 -4.087 1.00 0.00 H new