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 161:sc= -0.219 USER MOD Set 1.2: A 425 CYS SG : rot 107:sc= -1.47! USER MOD Set 1.3: A 427 LYS NZ :NH3+ -112:sc= 0.138 (180deg=-0.0191) USER MOD Set 1.4: A 440 HIS :FLIP no HD1:sc= -4.4 F(o=-12!,f=-10) USER MOD Set 1.5: A 444 HIS : no HE2:sc= -4.25! C(o=-10!,f=-19!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.218 X(o=-0.22,f=0) USER MOD Single : A 432 THR OG1 : rot 180:sc= 0.0533 USER MOD Single : A 434 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 435 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 443 CYS SG : rot 180:sc= 0 USER MOD Single : A 445 SER OG : rot -29:sc= 0.04 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.238 2.264 -2.693 1.00 0.00 N ATOM 459 CA CYS A 419 8.251 2.726 -1.723 1.00 0.00 C ATOM 460 C CYS A 419 6.865 2.785 -2.356 1.00 0.00 C ATOM 461 O CYS A 419 6.724 2.689 -3.575 1.00 0.00 O ATOM 462 CB CYS A 419 8.633 4.104 -1.179 1.00 0.00 C ATOM 463 SG CYS A 419 10.318 4.210 -0.529 1.00 0.00 S ATOM 0 HA CYS A 419 8.231 2.016 -0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.516 4.840 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 419 7.934 4.376 -0.388 1.00 0.00 H new ATOM 0 HG CYS A 419 10.541 5.415 -0.096 1.00 0.00 H new ATOM 469 N PHE A 420 5.843 2.946 -1.522 1.00 0.00 N ATOM 470 CA PHE A 420 4.470 3.018 -2.004 1.00 0.00 C ATOM 471 C PHE A 420 3.688 4.106 -1.275 1.00 0.00 C ATOM 472 O PHE A 420 3.992 4.438 -0.130 1.00 0.00 O ATOM 473 CB PHE A 420 3.772 1.670 -1.822 1.00 0.00 C ATOM 474 CG PHE A 420 4.447 0.541 -2.548 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.463 0.502 -3.932 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.064 -0.482 -1.845 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.081 -0.535 -4.603 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.684 -1.522 -2.510 1.00 0.00 C ATOM 479 CZ PHE A 420 5.693 -1.548 -3.891 1.00 0.00 C ATOM 0 H PHE A 420 5.940 3.029 -0.510 1.00 0.00 H new ATOM 0 HA PHE A 420 4.501 3.267 -3.065 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.729 1.433 -0.759 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.743 1.753 -2.172 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.987 1.292 -4.494 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.060 -0.466 -0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.086 -0.554 -5.683 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.161 -2.314 -1.951 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.178 -2.359 -4.413 1.00 0.00 H new ATOM 489 N ASN A 421 2.681 4.653 -1.946 1.00 0.00 N ATOM 490 CA ASN A 421 1.852 5.702 -1.362 1.00 0.00 C ATOM 491 C ASN A 421 0.385 5.500 -1.729 1.00 0.00 C ATOM 492 O ASN A 421 0.005 5.625 -2.894 1.00 0.00 O ATOM 493 CB ASN A 421 2.325 7.078 -1.834 1.00 0.00 C ATOM 494 CG ASN A 421 1.550 8.210 -1.188 1.00 0.00 C ATOM 495 OD1 ASN A 421 1.060 9.111 -1.869 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.435 8.168 0.135 1.00 0.00 N ATOM 0 H ASN A 421 2.418 4.388 -2.895 1.00 0.00 H new ATOM 0 HA ASN A 421 1.948 5.647 -0.278 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.385 7.192 -1.608 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.222 7.143 -2.917 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.924 8.902 0.626 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.857 7.402 0.660 1.00 0.00 H new ATOM 503 N CYS A 422 -0.436 5.190 -0.730 1.00 0.00 N ATOM 504 CA CYS A 422 -1.861 4.973 -0.953 1.00 0.00 C ATOM 505 C CYS A 422 -2.602 6.304 -1.079 1.00 0.00 C ATOM 506 O CYS A 422 -2.704 7.055 -0.111 1.00 0.00 O ATOM 507 CB CYS A 422 -2.461 4.155 0.196 1.00 0.00 C ATOM 508 SG CYS A 422 -4.215 3.762 -0.017 1.00 0.00 S ATOM 0 H CYS A 422 -0.139 5.084 0.240 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.976 4.421 -1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.901 3.226 0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.334 4.708 1.127 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.533 2.766 0.755 1.00 0.00 H new ATOM 513 N PRO A 423 -3.136 6.615 -2.275 1.00 0.00 N ATOM 514 CA PRO A 423 -3.871 7.860 -2.505 1.00 0.00 C ATOM 515 C PRO A 423 -5.283 7.816 -1.932 1.00 0.00 C ATOM 516 O PRO A 423 -6.023 8.798 -2.002 1.00 0.00 O ATOM 517 CB PRO A 423 -3.915 7.960 -4.028 1.00 0.00 C ATOM 518 CG PRO A 423 -3.896 6.546 -4.494 1.00 0.00 C ATOM 519 CD PRO A 423 -3.071 5.781 -3.492 1.00 0.00 C ATOM 0 HA PRO A 423 -3.397 8.712 -2.019 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.813 8.478 -4.366 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.061 8.517 -4.414 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.907 6.143 -4.554 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.463 6.471 -5.492 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.477 4.785 -3.317 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.044 5.651 -3.834 1.00 0.00 H new ATOM 527 N ILE A 424 -5.653 6.671 -1.368 1.00 0.00 N ATOM 528 CA ILE A 424 -6.973 6.497 -0.785 1.00 0.00 C ATOM 529 C ILE A 424 -6.949 6.761 0.719 1.00 0.00 C ATOM 530 O ILE A 424 -7.943 7.202 1.297 1.00 0.00 O ATOM 531 CB ILE A 424 -7.503 5.070 -1.045 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.717 4.847 -2.545 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.793 4.828 -0.276 1.00 0.00 C ATOM 534 CD1 ILE A 424 -6.711 3.902 -3.164 1.00 0.00 C ATOM 0 H ILE A 424 -5.053 5.849 -1.304 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.637 7.219 -1.260 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.759 4.355 -0.692 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.721 4.453 -2.706 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.665 5.807 -3.058 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.150 3.817 -0.473 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.608 4.946 0.792 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.547 5.547 -0.595 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -6.923 3.791 -4.227 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -5.706 4.304 -3.034 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -6.778 2.929 -2.677 1.00 0.00 H new ATOM 546 N CYS A 425 -5.814 6.478 1.348 1.00 0.00 N ATOM 547 CA CYS A 425 -5.667 6.675 2.786 1.00 0.00 C ATOM 548 C CYS A 425 -4.499 7.605 3.115 1.00 0.00 C ATOM 549 O CYS A 425 -4.366 8.067 4.248 1.00 0.00 O ATOM 550 CB CYS A 425 -5.472 5.326 3.475 1.00 0.00 C ATOM 551 SG CYS A 425 -6.749 4.117 3.069 1.00 0.00 S ATOM 0 H CYS A 425 -4.982 6.111 0.885 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.578 7.147 3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.499 4.922 3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.457 5.477 4.554 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.256 3.216 2.272 1.00 0.00 H new ATOM 556 N ASP A 426 -3.654 7.879 2.122 1.00 0.00 N ATOM 557 CA ASP A 426 -2.501 8.754 2.315 1.00 0.00 C ATOM 558 C ASP A 426 -1.465 8.099 3.223 1.00 0.00 C ATOM 559 O ASP A 426 -0.878 8.752 4.086 1.00 0.00 O ATOM 560 CB ASP A 426 -2.943 10.097 2.905 1.00 0.00 C ATOM 561 CG ASP A 426 -2.246 11.273 2.249 1.00 0.00 C ATOM 562 OD1 ASP A 426 -1.015 11.403 2.416 1.00 0.00 O ATOM 563 OD2 ASP A 426 -2.931 12.064 1.568 1.00 0.00 O ATOM 0 H ASP A 426 -3.747 7.507 1.177 1.00 0.00 H new ATOM 0 HA ASP A 426 -2.043 8.928 1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -4.021 10.205 2.787 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.736 10.106 3.975 1.00 0.00 H new ATOM 568 N LYS A 427 -1.242 6.804 3.019 1.00 0.00 N ATOM 569 CA LYS A 427 -0.273 6.060 3.816 1.00 0.00 C ATOM 570 C LYS A 427 0.885 5.576 2.951 1.00 0.00 C ATOM 571 O LYS A 427 0.703 5.249 1.778 1.00 0.00 O ATOM 572 CB LYS A 427 -0.948 4.868 4.497 1.00 0.00 C ATOM 573 CG LYS A 427 -1.624 5.222 5.812 1.00 0.00 C ATOM 574 CD LYS A 427 -2.881 4.395 6.036 1.00 0.00 C ATOM 575 CE LYS A 427 -2.693 3.384 7.155 1.00 0.00 C ATOM 576 NZ LYS A 427 -1.834 2.243 6.735 1.00 0.00 N ATOM 0 H LYS A 427 -1.719 6.249 2.309 1.00 0.00 H new ATOM 0 HA LYS A 427 0.122 6.730 4.580 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.689 4.445 3.819 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.203 4.094 4.678 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -0.928 5.058 6.635 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -1.879 6.282 5.817 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -3.714 5.056 6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -3.144 3.875 5.115 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -2.245 3.877 8.018 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -3.666 3.008 7.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -2.407 1.376 6.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -1.427 2.441 5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -1.067 2.113 7.425 1.00 0.00 H new ATOM 590 N ILE A 428 2.075 5.533 3.539 1.00 0.00 N ATOM 591 CA ILE A 428 3.265 5.090 2.823 1.00 0.00 C ATOM 592 C ILE A 428 3.644 3.667 3.221 1.00 0.00 C ATOM 593 O ILE A 428 3.580 3.302 4.395 1.00 0.00 O ATOM 594 CB ILE A 428 4.462 6.022 3.090 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.059 7.484 2.876 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.635 5.653 2.193 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.539 8.409 3.971 1.00 0.00 C ATOM 0 H ILE A 428 2.241 5.799 4.509 1.00 0.00 H new ATOM 0 HA ILE A 428 3.025 5.117 1.760 1.00 0.00 H new ATOM 0 HB ILE A 428 4.772 5.899 4.128 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.458 7.826 1.921 1.00 0.00 H new ATOM 0 HG13 ILE A 428 2.973 7.547 2.808 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.472 6.322 2.395 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.936 4.624 2.392 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.338 5.748 1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.218 9.428 3.754 1.00 0.00 H new ATOM 0 HD12 ILE A 428 4.119 8.092 4.925 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.627 8.376 4.024 1.00 0.00 H new ATOM 609 N PHE A 429 4.039 2.867 2.236 1.00 0.00 N ATOM 610 CA PHE A 429 4.426 1.483 2.486 1.00 0.00 C ATOM 611 C PHE A 429 5.749 1.149 1.793 1.00 0.00 C ATOM 612 O PHE A 429 5.828 1.141 0.564 1.00 0.00 O ATOM 613 CB PHE A 429 3.330 0.532 1.999 1.00 0.00 C ATOM 614 CG PHE A 429 1.983 0.795 2.611 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.706 0.394 3.908 1.00 0.00 C ATOM 616 CD2 PHE A 429 0.992 1.441 1.887 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.467 0.631 4.472 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.249 1.680 2.447 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.512 1.275 3.740 1.00 0.00 C ATOM 0 H PHE A 429 4.100 3.153 1.259 1.00 0.00 H new ATOM 0 HA PHE A 429 4.559 1.358 3.561 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.248 0.612 0.915 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.626 -0.493 2.222 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.467 -0.110 4.485 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.192 1.761 0.875 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.264 0.313 5.484 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -1.013 2.184 1.873 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.481 1.461 4.179 1.00 0.00 H new ATOM 629 N PRO A 430 6.810 0.863 2.572 1.00 0.00 N ATOM 630 CA PRO A 430 8.129 0.522 2.021 1.00 0.00 C ATOM 631 C PRO A 430 8.065 -0.669 1.070 1.00 0.00 C ATOM 632 O PRO A 430 7.135 -1.472 1.130 1.00 0.00 O ATOM 633 CB PRO A 430 8.961 0.174 3.259 1.00 0.00 C ATOM 634 CG PRO A 430 8.272 0.858 4.389 1.00 0.00 C ATOM 635 CD PRO A 430 6.810 0.845 4.047 1.00 0.00 C ATOM 0 HA PRO A 430 8.546 1.339 1.432 1.00 0.00 H new ATOM 0 HB2 PRO A 430 9.003 -0.904 3.416 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.989 0.521 3.155 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.458 0.341 5.330 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.636 1.878 4.509 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.312 -0.042 4.439 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.292 1.710 4.460 1.00 0.00 H new ATOM 643 N ALA A 431 9.057 -0.776 0.187 1.00 0.00 N ATOM 644 CA ALA A 431 9.103 -1.870 -0.780 1.00 0.00 C ATOM 645 C ALA A 431 8.992 -3.224 -0.084 1.00 0.00 C ATOM 646 O ALA A 431 8.411 -4.164 -0.626 1.00 0.00 O ATOM 647 CB ALA A 431 10.384 -1.800 -1.598 1.00 0.00 C ATOM 0 H ALA A 431 9.836 -0.121 0.122 1.00 0.00 H new ATOM 0 HA ALA A 431 8.250 -1.764 -1.451 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.404 -2.622 -2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.423 -0.851 -2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.245 -1.877 -0.934 1.00 0.00 H new ATOM 653 N THR A 432 9.537 -3.313 1.125 1.00 0.00 N ATOM 654 CA THR A 432 9.479 -4.549 1.897 1.00 0.00 C ATOM 655 C THR A 432 8.065 -4.784 2.409 1.00 0.00 C ATOM 656 O THR A 432 7.668 -5.920 2.672 1.00 0.00 O ATOM 657 CB THR A 432 10.463 -4.497 3.067 1.00 0.00 C ATOM 658 OG1 THR A 432 11.491 -3.554 2.817 1.00 0.00 O ATOM 659 CG2 THR A 432 11.123 -5.829 3.354 1.00 0.00 C ATOM 0 H THR A 432 10.023 -2.546 1.590 1.00 0.00 H new ATOM 0 HA THR A 432 9.759 -5.377 1.246 1.00 0.00 H new ATOM 0 HB THR A 432 9.866 -4.211 3.933 1.00 0.00 H new ATOM 0 HG1 THR A 432 12.109 -3.534 3.577 1.00 0.00 H new ATOM 0 HG21 THR A 432 11.808 -5.722 4.195 1.00 0.00 H new ATOM 0 HG22 THR A 432 10.360 -6.568 3.600 1.00 0.00 H new ATOM 0 HG23 THR A 432 11.676 -6.158 2.474 1.00 0.00 H new ATOM 667 N GLU A 433 7.303 -3.702 2.536 1.00 0.00 N ATOM 668 CA GLU A 433 5.926 -3.788 3.000 1.00 0.00 C ATOM 669 C GLU A 433 4.965 -3.918 1.821 1.00 0.00 C ATOM 670 O GLU A 433 3.760 -3.714 1.967 1.00 0.00 O ATOM 671 CB GLU A 433 5.566 -2.556 3.835 1.00 0.00 C ATOM 672 CG GLU A 433 6.247 -2.521 5.193 1.00 0.00 C ATOM 673 CD GLU A 433 5.327 -2.033 6.294 1.00 0.00 C ATOM 674 OE1 GLU A 433 4.802 -0.907 6.173 1.00 0.00 O ATOM 675 OE2 GLU A 433 5.130 -2.779 7.277 1.00 0.00 O ATOM 0 H GLU A 433 7.618 -2.755 2.323 1.00 0.00 H new ATOM 0 HA GLU A 433 5.833 -4.677 3.623 1.00 0.00 H new ATOM 0 HB2 GLU A 433 5.837 -1.659 3.279 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.486 -2.528 3.979 1.00 0.00 H new ATOM 0 HG2 GLU A 433 6.606 -3.520 5.441 1.00 0.00 H new ATOM 0 HG3 GLU A 433 7.121 -1.872 5.140 1.00 0.00 H new ATOM 682 N LYS A 434 5.505 -4.262 0.651 1.00 0.00 N ATOM 683 CA LYS A 434 4.691 -4.423 -0.548 1.00 0.00 C ATOM 684 C LYS A 434 3.565 -5.416 -0.295 1.00 0.00 C ATOM 685 O LYS A 434 2.463 -5.269 -0.821 1.00 0.00 O ATOM 686 CB LYS A 434 5.555 -4.897 -1.718 1.00 0.00 C ATOM 687 CG LYS A 434 4.849 -4.826 -3.064 1.00 0.00 C ATOM 688 CD LYS A 434 5.671 -5.488 -4.159 1.00 0.00 C ATOM 689 CE LYS A 434 4.793 -6.283 -5.111 1.00 0.00 C ATOM 690 NZ LYS A 434 5.587 -7.235 -5.935 1.00 0.00 N ATOM 0 H LYS A 434 6.501 -4.434 0.511 1.00 0.00 H new ATOM 0 HA LYS A 434 4.256 -3.456 -0.802 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.460 -4.291 -1.759 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.868 -5.925 -1.535 1.00 0.00 H new ATOM 0 HG2 LYS A 434 3.877 -5.313 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.665 -3.784 -3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.217 -4.727 -4.716 1.00 0.00 H new ATOM 0 HD3 LYS A 434 6.413 -6.148 -3.710 1.00 0.00 H new ATOM 0 HE2 LYS A 434 4.045 -6.833 -4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 434 4.254 -5.598 -5.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 4.951 -7.758 -6.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 6.284 -6.708 -6.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 6.081 -7.905 -5.312 1.00 0.00 H new ATOM 704 N GLN A 435 3.849 -6.421 0.526 1.00 0.00 N ATOM 705 CA GLN A 435 2.855 -7.431 0.864 1.00 0.00 C ATOM 706 C GLN A 435 1.705 -6.788 1.631 1.00 0.00 C ATOM 707 O GLN A 435 0.531 -6.959 1.287 1.00 0.00 O ATOM 708 CB GLN A 435 3.490 -8.546 1.703 1.00 0.00 C ATOM 709 CG GLN A 435 4.933 -8.858 1.326 1.00 0.00 C ATOM 710 CD GLN A 435 5.225 -10.346 1.319 1.00 0.00 C ATOM 711 OE1 GLN A 435 5.182 -10.994 0.274 1.00 0.00 O ATOM 712 NE2 GLN A 435 5.523 -10.896 2.491 1.00 0.00 N ATOM 0 H GLN A 435 4.758 -6.557 0.969 1.00 0.00 H new ATOM 0 HA GLN A 435 2.470 -7.868 -0.057 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.453 -8.262 2.755 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.893 -9.452 1.597 1.00 0.00 H new ATOM 0 HG2 GLN A 435 5.144 -8.445 0.339 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.603 -8.363 2.029 1.00 0.00 H new ATOM 0 HE21 GLN A 435 5.547 -10.321 3.333 1.00 0.00 H new ATOM 0 HE22 GLN A 435 5.728 -11.894 2.549 1.00 0.00 H new ATOM 721 N ILE A 436 2.056 -6.020 2.659 1.00 0.00 N ATOM 722 CA ILE A 436 1.065 -5.324 3.463 1.00 0.00 C ATOM 723 C ILE A 436 0.402 -4.233 2.639 1.00 0.00 C ATOM 724 O ILE A 436 -0.787 -3.953 2.795 1.00 0.00 O ATOM 725 CB ILE A 436 1.694 -4.697 4.723 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.561 -5.724 5.456 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.608 -4.157 5.643 1.00 0.00 C ATOM 728 CD1 ILE A 436 4.046 -5.492 5.283 1.00 0.00 C ATOM 0 H ILE A 436 3.021 -5.866 2.952 1.00 0.00 H new ATOM 0 HA ILE A 436 0.323 -6.057 3.779 1.00 0.00 H new ATOM 0 HB ILE A 436 2.331 -3.867 4.418 1.00 0.00 H new ATOM 0 HG12 ILE A 436 2.319 -5.700 6.518 1.00 0.00 H new ATOM 0 HG13 ILE A 436 2.312 -6.722 5.095 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.067 -3.717 6.529 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.031 -3.396 5.117 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.053 -4.971 5.943 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.600 -6.256 5.829 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.302 -5.545 4.225 1.00 0.00 H new ATOM 0 HD13 ILE A 436 4.308 -4.508 5.671 1.00 0.00 H new ATOM 740 N PHE A 437 1.181 -3.631 1.745 1.00 0.00 N ATOM 741 CA PHE A 437 0.674 -2.583 0.875 1.00 0.00 C ATOM 742 C PHE A 437 -0.380 -3.152 -0.066 1.00 0.00 C ATOM 743 O PHE A 437 -1.450 -2.572 -0.240 1.00 0.00 O ATOM 744 CB PHE A 437 1.813 -1.954 0.069 1.00 0.00 C ATOM 745 CG PHE A 437 1.341 -0.978 -0.972 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.349 -0.058 -0.672 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.883 -0.982 -2.246 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.093 0.838 -1.624 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.445 -0.087 -3.203 1.00 0.00 C ATOM 750 CZ PHE A 437 0.454 0.824 -2.890 1.00 0.00 C ATOM 0 H PHE A 437 2.167 -3.854 1.607 1.00 0.00 H new ATOM 0 HA PHE A 437 0.220 -1.809 1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.493 -1.445 0.752 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.383 -2.745 -0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.083 -0.042 0.318 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.657 -1.693 -2.495 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.867 1.550 -1.378 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.876 -0.099 -4.193 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.108 1.524 -3.636 1.00 0.00 H new ATOM 760 N GLU A 438 -0.070 -4.302 -0.661 1.00 0.00 N ATOM 761 CA GLU A 438 -0.995 -4.958 -1.574 1.00 0.00 C ATOM 762 C GLU A 438 -2.301 -5.258 -0.856 1.00 0.00 C ATOM 763 O GLU A 438 -3.385 -5.016 -1.386 1.00 0.00 O ATOM 764 CB GLU A 438 -0.383 -6.250 -2.118 1.00 0.00 C ATOM 765 CG GLU A 438 0.443 -6.049 -3.378 1.00 0.00 C ATOM 766 CD GLU A 438 0.279 -7.183 -4.370 1.00 0.00 C ATOM 767 OE1 GLU A 438 -0.006 -8.318 -3.933 1.00 0.00 O ATOM 768 OE2 GLU A 438 0.433 -6.937 -5.584 1.00 0.00 O ATOM 0 H GLU A 438 0.813 -4.795 -0.526 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.194 -4.291 -2.413 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.247 -6.696 -1.348 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.182 -6.961 -2.327 1.00 0.00 H new ATOM 0 HG2 GLU A 438 0.153 -5.112 -3.852 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.495 -5.957 -3.108 1.00 0.00 H new ATOM 775 N ASP A 439 -2.187 -5.767 0.367 1.00 0.00 N ATOM 776 CA ASP A 439 -3.362 -6.076 1.169 1.00 0.00 C ATOM 777 C ASP A 439 -4.088 -4.790 1.552 1.00 0.00 C ATOM 778 O ASP A 439 -5.319 -4.746 1.603 1.00 0.00 O ATOM 779 CB ASP A 439 -2.961 -6.847 2.429 1.00 0.00 C ATOM 780 CG ASP A 439 -4.126 -7.602 3.038 1.00 0.00 C ATOM 781 OD1 ASP A 439 -5.284 -7.207 2.791 1.00 0.00 O ATOM 782 OD2 ASP A 439 -3.879 -8.588 3.763 1.00 0.00 O ATOM 0 H ASP A 439 -1.297 -5.973 0.821 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.033 -6.699 0.577 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.164 -7.549 2.184 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.558 -6.151 3.165 1.00 0.00 H new ATOM 787 N HIS A 440 -3.312 -3.742 1.818 1.00 0.00 N ATOM 788 CA HIS A 440 -3.869 -2.448 2.199 1.00 0.00 C ATOM 789 C HIS A 440 -4.682 -1.844 1.058 1.00 0.00 C ATOM 790 O HIS A 440 -5.808 -1.390 1.262 1.00 0.00 O ATOM 791 CB HIS A 440 -2.745 -1.492 2.603 1.00 0.00 C ATOM 792 CG HIS A 440 -3.227 -0.141 3.031 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.190 1.048 2.376 1.00 0.00 N flip ATOM 794 CD2 HIS A 440 -3.818 0.114 4.248 1.00 0.00 C flip ATOM 795 CE1 HIS A 440 -3.752 2.031 3.184 1.00 0.00 C flip ATOM 796 NE2 HIS A 440 -4.114 1.420 4.295 1.00 0.00 N flip ATOM 0 H HIS A 440 -2.293 -3.765 1.776 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.535 -2.601 3.049 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.175 -1.939 3.418 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.061 -1.374 1.763 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -4.009 -0.610 5.026 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -3.868 3.079 2.950 1.00 0.00 H new ATOM 0 HE2 HIS A 440 -4.561 1.881 5.087 1.00 0.00 H new ATOM 804 N VAL A 441 -4.112 -1.846 -0.146 1.00 0.00 N ATOM 805 CA VAL A 441 -4.803 -1.301 -1.309 1.00 0.00 C ATOM 806 C VAL A 441 -6.003 -2.168 -1.670 1.00 0.00 C ATOM 807 O VAL A 441 -7.023 -1.672 -2.146 1.00 0.00 O ATOM 808 CB VAL A 441 -3.881 -1.192 -2.543 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.407 -0.137 -3.505 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.450 -0.874 -2.134 1.00 0.00 C ATOM 0 H VAL A 441 -3.181 -2.216 -0.339 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.129 -0.298 -1.035 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.878 -2.158 -3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.747 -0.072 -4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.409 -0.412 -3.834 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.442 0.829 -3.002 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.824 -0.803 -3.024 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.427 0.075 -1.598 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.072 -1.665 -1.487 1.00 0.00 H new ATOM 820 N PHE A 442 -5.870 -3.469 -1.433 1.00 0.00 N ATOM 821 CA PHE A 442 -6.940 -4.414 -1.726 1.00 0.00 C ATOM 822 C PHE A 442 -8.174 -4.110 -0.883 1.00 0.00 C ATOM 823 O PHE A 442 -9.297 -4.113 -1.387 1.00 0.00 O ATOM 824 CB PHE A 442 -6.470 -5.847 -1.467 1.00 0.00 C ATOM 825 CG PHE A 442 -6.184 -6.620 -2.722 1.00 0.00 C ATOM 826 CD1 PHE A 442 -7.153 -6.753 -3.704 1.00 0.00 C ATOM 827 CD2 PHE A 442 -4.948 -7.214 -2.920 1.00 0.00 C ATOM 828 CE1 PHE A 442 -6.894 -7.464 -4.859 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.684 -7.926 -4.074 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.657 -8.051 -5.045 1.00 0.00 C ATOM 0 H PHE A 442 -5.030 -3.893 -1.038 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.205 -4.313 -2.779 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.570 -5.820 -0.853 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.232 -6.373 -0.892 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -8.121 -6.296 -3.564 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.183 -7.119 -2.164 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -7.658 -7.561 -5.616 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.717 -8.385 -4.216 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.452 -8.606 -5.948 1.00 0.00 H new ATOM 840 N CYS A 443 -7.959 -3.843 0.401 1.00 0.00 N ATOM 841 CA CYS A 443 -9.057 -3.537 1.311 1.00 0.00 C ATOM 842 C CYS A 443 -9.897 -2.381 0.779 1.00 0.00 C ATOM 843 O CYS A 443 -11.103 -2.314 1.014 1.00 0.00 O ATOM 844 CB CYS A 443 -8.514 -3.186 2.698 1.00 0.00 C ATOM 845 SG CYS A 443 -9.707 -3.418 4.038 1.00 0.00 S ATOM 0 H CYS A 443 -7.036 -3.832 0.835 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.690 -4.421 1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.635 -3.799 2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.184 -2.147 2.695 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.155 -3.098 5.171 1.00 0.00 H new ATOM 851 N HIS A 444 -9.249 -1.474 0.057 1.00 0.00 N ATOM 852 CA HIS A 444 -9.929 -0.320 -0.516 1.00 0.00 C ATOM 853 C HIS A 444 -10.685 -0.703 -1.786 1.00 0.00 C ATOM 854 O HIS A 444 -11.620 -0.014 -2.193 1.00 0.00 O ATOM 855 CB HIS A 444 -8.920 0.790 -0.817 1.00 0.00 C ATOM 856 CG HIS A 444 -7.918 0.990 0.277 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.216 0.883 1.617 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.595 1.287 0.211 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.093 1.113 2.307 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.079 1.361 1.501 1.00 0.00 N ATOM 0 H HIS A 444 -8.250 -1.517 -0.146 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.653 0.044 0.213 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.395 0.554 -1.743 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.456 1.724 -0.984 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.131 0.667 2.013 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.033 1.441 -0.698 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.026 1.098 3.385 1.00 0.00 H new ATOM 868 N SER A 445 -10.274 -1.805 -2.409 1.00 0.00 N ATOM 869 CA SER A 445 -10.915 -2.275 -3.632 1.00 0.00 C ATOM 870 C SER A 445 -12.003 -3.305 -3.328 1.00 0.00 C ATOM 871 O SER A 445 -12.835 -3.608 -4.183 1.00 0.00 O ATOM 872 CB SER A 445 -9.874 -2.881 -4.574 1.00 0.00 C ATOM 873 OG SER A 445 -10.389 -3.010 -5.888 1.00 0.00 O ATOM 0 H SER A 445 -9.501 -2.388 -2.087 1.00 0.00 H new ATOM 0 HA SER A 445 -11.383 -1.418 -4.115 1.00 0.00 H new ATOM 0 HB2 SER A 445 -8.983 -2.253 -4.589 1.00 0.00 H new ATOM 0 HB3 SER A 445 -9.568 -3.859 -4.202 1.00 0.00 H new ATOM 0 HG SER A 445 -11.360 -3.134 -5.848 1.00 0.00 H new ATOM 879 N LEU A 446 -11.995 -3.840 -2.110 1.00 0.00 N ATOM 880 CA LEU A 446 -12.986 -4.832 -1.707 1.00 0.00 C ATOM 881 C LEU A 446 -14.105 -4.187 -0.896 1.00 0.00 C ATOM 882 O LEU A 446 -13.790 -3.417 0.037 1.00 0.00 O ATOM 883 CB LEU A 446 -12.325 -5.947 -0.890 1.00 0.00 C ATOM 884 CG LEU A 446 -11.178 -6.678 -1.593 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.740 -7.888 -0.782 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.588 -7.099 -2.996 1.00 0.00 C ATOM 887 OXT LEU A 446 -15.286 -4.457 -1.199 1.00 0.00 O ATOM 0 H LEU A 446 -11.315 -3.604 -1.387 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.418 -5.262 -2.611 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -11.947 -5.520 0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -13.087 -6.677 -0.618 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.335 -5.992 -1.674 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.924 -8.395 -1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.402 -7.563 0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.580 -8.574 -0.669 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.758 -7.617 -3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.448 -7.766 -2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.852 -6.216 -3.578 1.00 0.00 H new