USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 422 CYS SG : rot 165:sc= 0.109 USER MOD Set 1.2: A 425 CYS SG : rot 107:sc= -1.42! USER MOD Set 1.3: A 440 HIS : no HE2:sc= -4.36 X(o=-9.5,f=-9.5) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -3.87! C(o=-9.5!,f=-17!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.223 X(o=-0.22,f=0) USER MOD Single : A 427 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 432 THR OG1 : rot 180:sc= 0.0207 USER MOD Single : A 434 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00459) USER MOD Single : A 435 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 443 CYS SG : rot 180:sc= 0 USER MOD Single : A 445 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.216 2.235 -2.756 1.00 0.00 N ATOM 459 CA CYS A 419 8.255 2.751 -1.788 1.00 0.00 C ATOM 460 C CYS A 419 6.858 2.808 -2.397 1.00 0.00 C ATOM 461 O CYS A 419 6.699 2.711 -3.614 1.00 0.00 O ATOM 462 CB CYS A 419 8.676 4.141 -1.304 1.00 0.00 C ATOM 463 SG CYS A 419 8.613 5.422 -2.580 1.00 0.00 S ATOM 0 HA CYS A 419 8.234 2.074 -0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.031 4.436 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.691 4.085 -0.912 1.00 0.00 H new ATOM 0 HG CYS A 419 8.985 6.559 -2.072 1.00 0.00 H new ATOM 469 N PHE A 420 5.850 2.962 -1.548 1.00 0.00 N ATOM 470 CA PHE A 420 4.468 3.027 -2.012 1.00 0.00 C ATOM 471 C PHE A 420 3.690 4.111 -1.274 1.00 0.00 C ATOM 472 O PHE A 420 4.000 4.443 -0.130 1.00 0.00 O ATOM 473 CB PHE A 420 3.783 1.674 -1.822 1.00 0.00 C ATOM 474 CG PHE A 420 4.476 0.545 -2.532 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.440 0.452 -3.913 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.161 -0.424 -1.815 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.076 -0.585 -4.568 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.800 -1.463 -2.464 1.00 0.00 C ATOM 479 CZ PHE A 420 5.757 -1.544 -3.842 1.00 0.00 C ATOM 0 H PHE A 420 5.962 3.044 -0.537 1.00 0.00 H new ATOM 0 HA PHE A 420 4.481 3.278 -3.073 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.734 1.447 -0.757 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.756 1.742 -2.181 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.909 1.199 -4.485 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.195 -0.366 -0.737 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.041 -0.646 -5.646 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.332 -2.211 -1.895 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.255 -2.356 -4.352 1.00 0.00 H new ATOM 489 N ASN A 421 2.675 4.656 -1.938 1.00 0.00 N ATOM 490 CA ASN A 421 1.847 5.700 -1.348 1.00 0.00 C ATOM 491 C ASN A 421 0.378 5.494 -1.707 1.00 0.00 C ATOM 492 O ASN A 421 -0.009 5.616 -2.869 1.00 0.00 O ATOM 493 CB ASN A 421 2.313 7.079 -1.822 1.00 0.00 C ATOM 494 CG ASN A 421 1.524 8.208 -1.188 1.00 0.00 C ATOM 495 OD1 ASN A 421 1.046 9.110 -1.875 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.384 8.163 0.132 1.00 0.00 N ATOM 0 H ASN A 421 2.407 4.391 -2.886 1.00 0.00 H new ATOM 0 HA ASN A 421 1.950 5.644 -0.264 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.370 7.202 -1.587 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.218 7.138 -2.906 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.863 8.895 0.615 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.797 7.396 0.663 1.00 0.00 H new ATOM 503 N CYS A 422 -0.436 5.182 -0.704 1.00 0.00 N ATOM 504 CA CYS A 422 -1.861 4.959 -0.919 1.00 0.00 C ATOM 505 C CYS A 422 -2.601 6.283 -1.099 1.00 0.00 C ATOM 506 O CYS A 422 -2.701 7.074 -0.162 1.00 0.00 O ATOM 507 CB CYS A 422 -2.465 4.188 0.257 1.00 0.00 C ATOM 508 SG CYS A 422 -4.198 3.722 0.019 1.00 0.00 S ATOM 0 H CYS A 422 -0.134 5.078 0.265 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.973 4.370 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.877 3.286 0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.383 4.797 1.158 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.528 2.818 0.893 1.00 0.00 H new ATOM 513 N PRO A 423 -3.140 6.543 -2.305 1.00 0.00 N ATOM 514 CA PRO A 423 -3.878 7.776 -2.583 1.00 0.00 C ATOM 515 C PRO A 423 -5.291 7.751 -2.007 1.00 0.00 C ATOM 516 O PRO A 423 -6.040 8.719 -2.132 1.00 0.00 O ATOM 517 CB PRO A 423 -3.922 7.814 -4.109 1.00 0.00 C ATOM 518 CG PRO A 423 -3.905 6.381 -4.518 1.00 0.00 C ATOM 519 CD PRO A 423 -3.079 5.658 -3.485 1.00 0.00 C ATOM 0 HA PRO A 423 -3.407 8.649 -2.131 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.819 8.319 -4.468 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.068 8.354 -4.518 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.916 5.976 -4.560 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.473 6.265 -5.512 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.486 4.671 -3.266 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.053 5.512 -3.823 1.00 0.00 H new ATOM 527 N ILE A 424 -5.649 6.637 -1.376 1.00 0.00 N ATOM 528 CA ILE A 424 -6.967 6.483 -0.782 1.00 0.00 C ATOM 529 C ILE A 424 -6.924 6.738 0.724 1.00 0.00 C ATOM 530 O ILE A 424 -7.910 7.174 1.317 1.00 0.00 O ATOM 531 CB ILE A 424 -7.526 5.068 -1.046 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.792 4.874 -2.539 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.794 4.830 -0.241 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.455 3.485 -3.038 1.00 0.00 C ATOM 0 H ILE A 424 -5.040 5.826 -1.264 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.622 7.220 -1.247 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.782 4.338 -0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.843 5.079 -2.742 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.210 5.604 -3.101 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.170 3.827 -0.443 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.574 4.928 0.822 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.548 5.564 -0.525 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.669 3.420 -4.105 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.398 3.283 -2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -8.056 2.750 -2.502 1.00 0.00 H new ATOM 546 N CYS A 425 -5.778 6.455 1.336 1.00 0.00 N ATOM 547 CA CYS A 425 -5.613 6.645 2.774 1.00 0.00 C ATOM 548 C CYS A 425 -4.429 7.557 3.093 1.00 0.00 C ATOM 549 O CYS A 425 -4.229 7.943 4.245 1.00 0.00 O ATOM 550 CB CYS A 425 -5.431 5.292 3.457 1.00 0.00 C ATOM 551 SG CYS A 425 -6.745 4.111 3.087 1.00 0.00 S ATOM 0 H CYS A 425 -4.951 6.094 0.860 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.513 7.129 3.153 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.475 4.866 3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.383 5.443 4.535 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.296 3.203 2.272 1.00 0.00 H new ATOM 556 N ASP A 426 -3.642 7.897 2.073 1.00 0.00 N ATOM 557 CA ASP A 426 -2.481 8.760 2.259 1.00 0.00 C ATOM 558 C ASP A 426 -1.458 8.104 3.180 1.00 0.00 C ATOM 559 O ASP A 426 -0.852 8.764 4.024 1.00 0.00 O ATOM 560 CB ASP A 426 -2.909 10.114 2.832 1.00 0.00 C ATOM 561 CG ASP A 426 -3.853 10.860 1.909 1.00 0.00 C ATOM 562 OD1 ASP A 426 -3.620 10.844 0.682 1.00 0.00 O ATOM 563 OD2 ASP A 426 -4.824 11.462 2.413 1.00 0.00 O ATOM 0 H ASP A 426 -3.788 7.588 1.112 1.00 0.00 H new ATOM 0 HA ASP A 426 -2.018 8.918 1.285 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.394 9.961 3.796 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.025 10.725 3.013 1.00 0.00 H new ATOM 568 N LYS A 427 -1.271 6.800 3.010 1.00 0.00 N ATOM 569 CA LYS A 427 -0.321 6.050 3.823 1.00 0.00 C ATOM 570 C LYS A 427 0.822 5.515 2.966 1.00 0.00 C ATOM 571 O LYS A 427 0.611 5.077 1.835 1.00 0.00 O ATOM 572 CB LYS A 427 -1.029 4.893 4.533 1.00 0.00 C ATOM 573 CG LYS A 427 -0.707 4.801 6.017 1.00 0.00 C ATOM 574 CD LYS A 427 -0.775 3.367 6.517 1.00 0.00 C ATOM 575 CE LYS A 427 0.518 2.951 7.201 1.00 0.00 C ATOM 576 NZ LYS A 427 0.420 3.056 8.683 1.00 0.00 N ATOM 0 H LYS A 427 -1.765 6.240 2.316 1.00 0.00 H new ATOM 0 HA LYS A 427 0.095 6.725 4.571 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -2.106 5.007 4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.750 3.956 4.050 1.00 0.00 H new ATOM 0 HG2 LYS A 427 0.289 5.203 6.199 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -1.408 5.417 6.581 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -1.606 3.263 7.215 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -0.976 2.698 5.680 1.00 0.00 H new ATOM 0 HE2 LYS A 427 0.761 1.925 6.925 1.00 0.00 H new ATOM 0 HE3 LYS A 427 1.335 3.579 6.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 1.321 2.764 9.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 0.213 4.040 8.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -0.343 2.438 9.025 1.00 0.00 H new ATOM 590 N ILE A 428 2.035 5.554 3.511 1.00 0.00 N ATOM 591 CA ILE A 428 3.209 5.072 2.793 1.00 0.00 C ATOM 592 C ILE A 428 3.562 3.650 3.215 1.00 0.00 C ATOM 593 O ILE A 428 3.357 3.264 4.366 1.00 0.00 O ATOM 594 CB ILE A 428 4.429 5.985 3.029 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.063 7.446 2.758 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.592 5.554 2.147 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.754 8.424 3.683 1.00 0.00 C ATOM 0 H ILE A 428 2.229 5.914 4.445 1.00 0.00 H new ATOM 0 HA ILE A 428 2.959 5.083 1.732 1.00 0.00 H new ATOM 0 HB ILE A 428 4.734 5.894 4.071 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.319 7.691 1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 428 2.984 7.566 2.856 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.446 6.208 2.325 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.867 4.526 2.384 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.298 5.619 1.099 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.448 9.440 3.433 1.00 0.00 H new ATOM 0 HD12 ILE A 428 4.479 8.205 4.715 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.834 8.332 3.568 1.00 0.00 H new ATOM 609 N PHE A 429 4.092 2.874 2.275 1.00 0.00 N ATOM 610 CA PHE A 429 4.473 1.494 2.550 1.00 0.00 C ATOM 611 C PHE A 429 5.821 1.159 1.910 1.00 0.00 C ATOM 612 O PHE A 429 5.953 1.177 0.687 1.00 0.00 O ATOM 613 CB PHE A 429 3.398 0.537 2.030 1.00 0.00 C ATOM 614 CG PHE A 429 2.051 0.737 2.664 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.801 0.277 3.947 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.036 1.385 1.978 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.563 0.458 4.534 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.204 1.569 2.560 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.441 1.105 3.839 1.00 0.00 C ATOM 0 H PHE A 429 4.267 3.177 1.317 1.00 0.00 H new ATOM 0 HA PHE A 429 4.567 1.377 3.630 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.304 0.663 0.951 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.723 -0.489 2.204 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.583 -0.229 4.495 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.216 1.750 0.978 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.380 0.094 5.534 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.987 2.075 2.015 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.409 1.248 4.295 1.00 0.00 H new ATOM 629 N PRO A 430 6.844 0.846 2.729 1.00 0.00 N ATOM 630 CA PRO A 430 8.180 0.506 2.226 1.00 0.00 C ATOM 631 C PRO A 430 8.142 -0.639 1.217 1.00 0.00 C ATOM 632 O PRO A 430 7.198 -1.430 1.198 1.00 0.00 O ATOM 633 CB PRO A 430 8.942 0.081 3.485 1.00 0.00 C ATOM 634 CG PRO A 430 8.227 0.748 4.607 1.00 0.00 C ATOM 635 CD PRO A 430 6.781 0.799 4.201 1.00 0.00 C ATOM 0 HA PRO A 430 8.639 1.341 1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 430 8.938 -1.003 3.602 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.985 0.393 3.440 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.353 0.192 5.536 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.620 1.750 4.780 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.233 -0.075 4.553 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.279 1.676 4.610 1.00 0.00 H new ATOM 643 N ALA A 431 9.170 -0.719 0.375 1.00 0.00 N ATOM 644 CA ALA A 431 9.246 -1.766 -0.640 1.00 0.00 C ATOM 645 C ALA A 431 9.094 -3.151 -0.017 1.00 0.00 C ATOM 646 O ALA A 431 8.532 -4.057 -0.630 1.00 0.00 O ATOM 647 CB ALA A 431 10.560 -1.667 -1.399 1.00 0.00 C ATOM 0 H ALA A 431 9.959 -0.073 0.376 1.00 0.00 H new ATOM 0 HA ALA A 431 8.422 -1.621 -1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.605 -2.453 -2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.627 -0.694 -1.885 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.391 -1.783 -0.704 1.00 0.00 H new ATOM 653 N THR A 432 9.586 -3.303 1.208 1.00 0.00 N ATOM 654 CA THR A 432 9.490 -4.575 1.916 1.00 0.00 C ATOM 655 C THR A 432 8.067 -4.806 2.410 1.00 0.00 C ATOM 656 O THR A 432 7.661 -5.941 2.659 1.00 0.00 O ATOM 657 CB THR A 432 10.466 -4.607 3.092 1.00 0.00 C ATOM 658 OG1 THR A 432 11.522 -3.684 2.893 1.00 0.00 O ATOM 659 CG2 THR A 432 11.085 -5.968 3.320 1.00 0.00 C ATOM 0 H THR A 432 10.054 -2.563 1.731 1.00 0.00 H new ATOM 0 HA THR A 432 9.752 -5.373 1.222 1.00 0.00 H new ATOM 0 HB THR A 432 9.871 -4.345 3.967 1.00 0.00 H new ATOM 0 HG1 THR A 432 12.135 -3.718 3.657 1.00 0.00 H new ATOM 0 HG21 THR A 432 11.767 -5.920 4.169 1.00 0.00 H new ATOM 0 HG22 THR A 432 10.300 -6.695 3.526 1.00 0.00 H new ATOM 0 HG23 THR A 432 11.635 -6.271 2.429 1.00 0.00 H new ATOM 667 N GLU A 433 7.308 -3.721 2.540 1.00 0.00 N ATOM 668 CA GLU A 433 5.927 -3.807 2.992 1.00 0.00 C ATOM 669 C GLU A 433 4.973 -3.924 1.805 1.00 0.00 C ATOM 670 O GLU A 433 3.769 -3.713 1.944 1.00 0.00 O ATOM 671 CB GLU A 433 5.566 -2.581 3.832 1.00 0.00 C ATOM 672 CG GLU A 433 5.907 -2.732 5.306 1.00 0.00 C ATOM 673 CD GLU A 433 7.332 -2.322 5.620 1.00 0.00 C ATOM 674 OE1 GLU A 433 8.244 -2.716 4.862 1.00 0.00 O ATOM 675 OE2 GLU A 433 7.537 -1.607 6.623 1.00 0.00 O ATOM 0 H GLU A 433 7.628 -2.774 2.338 1.00 0.00 H new ATOM 0 HA GLU A 433 5.827 -4.702 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.089 -1.711 3.434 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.498 -2.384 3.733 1.00 0.00 H new ATOM 0 HG2 GLU A 433 5.220 -2.127 5.898 1.00 0.00 H new ATOM 0 HG3 GLU A 433 5.757 -3.769 5.605 1.00 0.00 H new ATOM 682 N LYS A 434 5.517 -4.266 0.636 1.00 0.00 N ATOM 683 CA LYS A 434 4.707 -4.415 -0.568 1.00 0.00 C ATOM 684 C LYS A 434 3.574 -5.401 -0.326 1.00 0.00 C ATOM 685 O LYS A 434 2.471 -5.237 -0.846 1.00 0.00 O ATOM 686 CB LYS A 434 5.574 -4.887 -1.737 1.00 0.00 C ATOM 687 CG LYS A 434 4.835 -4.926 -3.065 1.00 0.00 C ATOM 688 CD LYS A 434 5.655 -5.623 -4.138 1.00 0.00 C ATOM 689 CE LYS A 434 4.894 -5.710 -5.451 1.00 0.00 C ATOM 690 NZ LYS A 434 4.787 -4.385 -6.120 1.00 0.00 N ATOM 0 H LYS A 434 6.512 -4.444 0.500 1.00 0.00 H new ATOM 0 HA LYS A 434 4.279 -3.444 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.436 -4.226 -1.829 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.958 -5.883 -1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 434 3.884 -5.444 -2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.605 -3.910 -3.384 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.589 -5.082 -4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 434 5.919 -6.626 -3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 434 5.396 -6.413 -6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 434 3.895 -6.105 -5.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 4.291 -4.493 -7.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 4.256 -3.731 -5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 5.740 -4.004 -6.290 1.00 0.00 H new ATOM 704 N GLN A 435 3.852 -6.421 0.479 1.00 0.00 N ATOM 705 CA GLN A 435 2.851 -7.429 0.805 1.00 0.00 C ATOM 706 C GLN A 435 1.706 -6.789 1.585 1.00 0.00 C ATOM 707 O GLN A 435 0.531 -6.951 1.242 1.00 0.00 O ATOM 708 CB GLN A 435 3.479 -8.560 1.626 1.00 0.00 C ATOM 709 CG GLN A 435 4.908 -8.898 1.218 1.00 0.00 C ATOM 710 CD GLN A 435 5.353 -10.255 1.726 1.00 0.00 C ATOM 711 OE1 GLN A 435 4.847 -10.751 2.732 1.00 0.00 O ATOM 712 NE2 GLN A 435 6.308 -10.862 1.030 1.00 0.00 N ATOM 0 H GLN A 435 4.761 -6.571 0.917 1.00 0.00 H new ATOM 0 HA GLN A 435 2.461 -7.849 -0.122 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.469 -8.280 2.679 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.862 -9.453 1.527 1.00 0.00 H new ATOM 0 HG2 GLN A 435 4.986 -8.877 0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.582 -8.132 1.601 1.00 0.00 H new ATOM 0 HE21 GLN A 435 6.699 -10.413 0.202 1.00 0.00 H new ATOM 0 HE22 GLN A 435 6.650 -11.777 1.324 1.00 0.00 H new ATOM 721 N ILE A 436 2.064 -6.037 2.622 1.00 0.00 N ATOM 722 CA ILE A 436 1.078 -5.348 3.439 1.00 0.00 C ATOM 723 C ILE A 436 0.411 -4.248 2.629 1.00 0.00 C ATOM 724 O ILE A 436 -0.777 -3.968 2.795 1.00 0.00 O ATOM 725 CB ILE A 436 1.715 -4.733 4.702 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.513 -5.791 5.465 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.643 -4.126 5.596 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.471 -5.209 6.482 1.00 0.00 C ATOM 0 H ILE A 436 3.030 -5.891 2.914 1.00 0.00 H new ATOM 0 HA ILE A 436 0.338 -6.084 3.752 1.00 0.00 H new ATOM 0 HB ILE A 436 2.397 -3.940 4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 436 1.819 -6.461 5.973 1.00 0.00 H new ATOM 0 HG13 ILE A 436 3.075 -6.395 4.752 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.109 -3.696 6.483 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.113 -3.345 5.050 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.062 -4.901 5.896 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.003 -6.017 6.985 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.188 -4.561 5.977 1.00 0.00 H new ATOM 0 HD13 ILE A 436 2.913 -4.629 7.217 1.00 0.00 H new ATOM 740 N PHE A 437 1.185 -3.637 1.738 1.00 0.00 N ATOM 741 CA PHE A 437 0.672 -2.578 0.884 1.00 0.00 C ATOM 742 C PHE A 437 -0.380 -3.137 -0.065 1.00 0.00 C ATOM 743 O PHE A 437 -1.454 -2.559 -0.225 1.00 0.00 O ATOM 744 CB PHE A 437 1.810 -1.934 0.086 1.00 0.00 C ATOM 745 CG PHE A 437 1.333 -0.962 -0.956 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.348 -0.036 -0.653 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.864 -0.978 -2.236 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.099 0.857 -1.606 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.420 -0.086 -3.194 1.00 0.00 C ATOM 750 CZ PHE A 437 0.437 0.832 -2.878 1.00 0.00 C ATOM 0 H PHE A 437 2.170 -3.859 1.590 1.00 0.00 H new ATOM 0 HA PHE A 437 0.214 -1.815 1.513 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.480 -1.418 0.774 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.393 -2.717 -0.398 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.075 -0.013 0.340 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.632 -1.694 -2.487 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.867 1.574 -1.357 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.841 -0.107 -4.188 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.088 1.529 -3.625 1.00 0.00 H new ATOM 760 N GLU A 438 -0.069 -4.274 -0.683 1.00 0.00 N ATOM 761 CA GLU A 438 -0.996 -4.915 -1.605 1.00 0.00 C ATOM 762 C GLU A 438 -2.301 -5.233 -0.893 1.00 0.00 C ATOM 763 O GLU A 438 -3.385 -4.986 -1.420 1.00 0.00 O ATOM 764 CB GLU A 438 -0.382 -6.196 -2.175 1.00 0.00 C ATOM 765 CG GLU A 438 0.393 -5.979 -3.465 1.00 0.00 C ATOM 766 CD GLU A 438 0.760 -7.280 -4.150 1.00 0.00 C ATOM 767 OE1 GLU A 438 0.857 -8.312 -3.453 1.00 0.00 O ATOM 768 OE2 GLU A 438 0.951 -7.267 -5.384 1.00 0.00 O ATOM 0 H GLU A 438 0.815 -4.767 -0.561 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.199 -4.231 -2.429 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.284 -6.632 -1.430 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.176 -6.920 -2.356 1.00 0.00 H new ATOM 0 HG2 GLU A 438 -0.203 -5.370 -4.145 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.302 -5.418 -3.248 1.00 0.00 H new ATOM 775 N ASP A 439 -2.187 -5.764 0.320 1.00 0.00 N ATOM 776 CA ASP A 439 -3.362 -6.091 1.114 1.00 0.00 C ATOM 777 C ASP A 439 -4.092 -4.812 1.515 1.00 0.00 C ATOM 778 O ASP A 439 -5.323 -4.771 1.562 1.00 0.00 O ATOM 779 CB ASP A 439 -2.963 -6.880 2.362 1.00 0.00 C ATOM 780 CG ASP A 439 -4.158 -7.483 3.072 1.00 0.00 C ATOM 781 OD1 ASP A 439 -4.529 -8.629 2.742 1.00 0.00 O ATOM 782 OD2 ASP A 439 -4.723 -6.809 3.959 1.00 0.00 O ATOM 0 H ASP A 439 -1.297 -5.976 0.771 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.028 -6.709 0.512 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.272 -7.675 2.080 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.430 -6.223 3.049 1.00 0.00 H new ATOM 787 N HIS A 440 -3.317 -3.768 1.801 1.00 0.00 N ATOM 788 CA HIS A 440 -3.876 -2.480 2.197 1.00 0.00 C ATOM 789 C HIS A 440 -4.688 -1.862 1.062 1.00 0.00 C ATOM 790 O HIS A 440 -5.812 -1.408 1.270 1.00 0.00 O ATOM 791 CB HIS A 440 -2.754 -1.529 2.616 1.00 0.00 C ATOM 792 CG HIS A 440 -3.239 -0.182 3.053 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.836 0.064 4.268 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.200 1.013 2.408 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.134 1.369 4.324 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.767 1.989 3.221 1.00 0.00 N ATOM 0 H HIS A 440 -2.298 -3.790 1.765 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.544 -2.644 3.043 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.189 -1.984 3.430 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.065 -1.404 1.781 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -4.019 -0.625 4.997 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.794 1.179 1.421 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.613 1.850 5.164 1.00 0.00 H new ATOM 804 N VAL A 441 -4.117 -1.852 -0.141 1.00 0.00 N ATOM 805 CA VAL A 441 -4.807 -1.293 -1.299 1.00 0.00 C ATOM 806 C VAL A 441 -6.008 -2.155 -1.669 1.00 0.00 C ATOM 807 O VAL A 441 -7.027 -1.650 -2.140 1.00 0.00 O ATOM 808 CB VAL A 441 -3.884 -1.169 -2.532 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.390 -0.079 -3.463 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.447 -0.887 -2.120 1.00 0.00 C ATOM 0 H VAL A 441 -3.187 -2.221 -0.337 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.132 -0.292 -1.014 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.901 -2.122 -3.061 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.730 -0.003 -4.327 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.398 -0.325 -3.797 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.405 0.874 -2.933 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.823 -0.805 -3.010 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.406 0.048 -1.561 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.082 -1.701 -1.494 1.00 0.00 H new ATOM 820 N PHE A 442 -5.880 -3.458 -1.445 1.00 0.00 N ATOM 821 CA PHE A 442 -6.953 -4.396 -1.747 1.00 0.00 C ATOM 822 C PHE A 442 -8.183 -4.100 -0.897 1.00 0.00 C ATOM 823 O PHE A 442 -9.309 -4.102 -1.394 1.00 0.00 O ATOM 824 CB PHE A 442 -6.485 -5.834 -1.510 1.00 0.00 C ATOM 825 CG PHE A 442 -6.208 -6.591 -2.777 1.00 0.00 C ATOM 826 CD1 PHE A 442 -7.203 -6.768 -3.725 1.00 0.00 C ATOM 827 CD2 PHE A 442 -4.954 -7.127 -3.019 1.00 0.00 C ATOM 828 CE1 PHE A 442 -6.951 -7.465 -4.891 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.697 -7.825 -4.183 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.697 -7.994 -5.120 1.00 0.00 C ATOM 0 H PHE A 442 -5.042 -3.889 -1.055 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.222 -4.280 -2.797 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.581 -5.818 -0.901 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.245 -6.365 -0.938 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -8.186 -6.357 -3.551 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.168 -6.998 -2.289 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -7.735 -7.596 -5.623 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.715 -8.238 -4.360 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.498 -8.539 -6.031 1.00 0.00 H new ATOM 840 N CYS A 443 -7.961 -3.841 0.389 1.00 0.00 N ATOM 841 CA CYS A 443 -9.056 -3.540 1.307 1.00 0.00 C ATOM 842 C CYS A 443 -9.899 -2.383 0.785 1.00 0.00 C ATOM 843 O CYS A 443 -11.104 -2.316 1.031 1.00 0.00 O ATOM 844 CB CYS A 443 -8.506 -3.198 2.694 1.00 0.00 C ATOM 845 SG CYS A 443 -9.690 -3.443 4.039 1.00 0.00 S ATOM 0 H CYS A 443 -7.036 -3.833 0.818 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.689 -4.424 1.381 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.624 -3.810 2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.179 -2.158 2.697 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.132 -3.130 5.171 1.00 0.00 H new ATOM 851 N HIS A 444 -9.255 -1.474 0.063 1.00 0.00 N ATOM 852 CA HIS A 444 -9.938 -0.316 -0.500 1.00 0.00 C ATOM 853 C HIS A 444 -10.703 -0.691 -1.767 1.00 0.00 C ATOM 854 O HIS A 444 -11.633 0.008 -2.171 1.00 0.00 O ATOM 855 CB HIS A 444 -8.927 0.792 -0.802 1.00 0.00 C ATOM 856 CG HIS A 444 -7.925 0.989 0.293 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.224 0.881 1.632 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.602 1.283 0.226 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.100 1.107 2.323 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.086 1.354 1.517 1.00 0.00 N ATOM 0 H HIS A 444 -8.258 -1.517 -0.147 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.658 0.046 0.234 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.403 0.554 -1.727 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.461 1.727 -0.970 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.139 0.667 2.028 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.040 1.437 -0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.032 1.089 3.401 1.00 0.00 H new ATOM 868 N SER A 445 -10.308 -1.798 -2.392 1.00 0.00 N ATOM 869 CA SER A 445 -10.960 -2.260 -3.613 1.00 0.00 C ATOM 870 C SER A 445 -12.069 -3.265 -3.303 1.00 0.00 C ATOM 871 O SER A 445 -12.908 -3.555 -4.156 1.00 0.00 O ATOM 872 CB SER A 445 -9.933 -2.893 -4.554 1.00 0.00 C ATOM 873 OG SER A 445 -10.214 -2.573 -5.906 1.00 0.00 O ATOM 0 H SER A 445 -9.541 -2.390 -2.073 1.00 0.00 H new ATOM 0 HA SER A 445 -11.410 -1.395 -4.100 1.00 0.00 H new ATOM 0 HB2 SER A 445 -8.934 -2.544 -4.295 1.00 0.00 H new ATOM 0 HB3 SER A 445 -9.936 -3.975 -4.425 1.00 0.00 H new ATOM 0 HG SER A 445 -9.543 -2.988 -6.487 1.00 0.00 H new ATOM 879 N LEU A 446 -12.071 -3.795 -2.082 1.00 0.00 N ATOM 880 CA LEU A 446 -13.083 -4.764 -1.674 1.00 0.00 C ATOM 881 C LEU A 446 -14.137 -4.107 -0.790 1.00 0.00 C ATOM 882 O LEU A 446 -13.976 -2.913 -0.464 1.00 0.00 O ATOM 883 CB LEU A 446 -12.434 -5.933 -0.929 1.00 0.00 C ATOM 884 CG LEU A 446 -11.277 -6.615 -1.665 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.846 -7.875 -0.931 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.671 -6.941 -3.099 1.00 0.00 C ATOM 887 OXT LEU A 446 -15.119 -4.792 -0.432 1.00 0.00 O ATOM 0 H LEU A 446 -11.386 -3.570 -1.361 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.570 -5.142 -2.573 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -12.069 -5.572 0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -13.200 -6.679 -0.719 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.433 -5.925 -1.690 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -10.023 -8.346 -1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.520 -7.616 0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.686 -8.568 -0.874 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.836 -7.425 -3.605 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.531 -7.611 -3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.929 -6.021 -3.624 1.00 0.00 H new