USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 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 171:sc= -0.208 USER MOD Set 1.2: A 425 CYS SG : rot -150:sc= -1.85 USER MOD Set 1.3: A 440 HIS : no HE2:sc= -3.9 X(o=-10,f=-10) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -4.42 K(o=-10,f=-18!) USER MOD Single : A 419 CYS SG : rot -27:sc= 0.00189 USER MOD Single : A 421 ASN : amide:sc= -0.227 X(o=-0.23,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 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.254 2.162 -2.757 1.00 0.00 N ATOM 459 CA CYS A 419 8.297 2.689 -1.793 1.00 0.00 C ATOM 460 C CYS A 419 6.903 2.754 -2.407 1.00 0.00 C ATOM 461 O CYS A 419 6.753 2.782 -3.627 1.00 0.00 O ATOM 462 CB CYS A 419 8.727 4.075 -1.313 1.00 0.00 C ATOM 463 SG CYS A 419 9.277 5.180 -2.636 1.00 0.00 S ATOM 0 HA CYS A 419 8.270 2.017 -0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 419 7.892 4.541 -0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.535 3.962 -0.590 1.00 0.00 H new ATOM 0 HG CYS A 419 9.745 4.476 -3.623 1.00 0.00 H new ATOM 469 N PHE A 420 5.886 2.773 -1.554 1.00 0.00 N ATOM 470 CA PHE A 420 4.506 2.827 -2.020 1.00 0.00 C ATOM 471 C PHE A 420 3.731 3.930 -1.310 1.00 0.00 C ATOM 472 O PHE A 420 4.019 4.269 -0.162 1.00 0.00 O ATOM 473 CB PHE A 420 3.822 1.478 -1.796 1.00 0.00 C ATOM 474 CG PHE A 420 4.531 0.335 -2.464 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.520 0.210 -3.843 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.212 -0.611 -1.714 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.174 -0.838 -4.463 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.868 -1.661 -2.327 1.00 0.00 C ATOM 479 CZ PHE A 420 5.850 -1.775 -3.704 1.00 0.00 C ATOM 0 H PHE A 420 5.990 2.752 -0.540 1.00 0.00 H new ATOM 0 HA PHE A 420 4.517 3.051 -3.087 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.761 1.283 -0.725 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.799 1.530 -2.169 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.994 0.940 -4.441 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.230 -0.526 -0.637 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.157 -0.925 -5.539 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.394 -2.392 -1.731 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.363 -2.594 -4.186 1.00 0.00 H new ATOM 489 N ASN A 421 2.743 4.485 -2.003 1.00 0.00 N ATOM 490 CA ASN A 421 1.921 5.551 -1.443 1.00 0.00 C ATOM 491 C ASN A 421 0.457 5.371 -1.832 1.00 0.00 C ATOM 492 O ASN A 421 0.100 5.466 -3.006 1.00 0.00 O ATOM 493 CB ASN A 421 2.426 6.916 -1.917 1.00 0.00 C ATOM 494 CG ASN A 421 2.513 7.923 -0.788 1.00 0.00 C ATOM 495 OD1 ASN A 421 3.483 8.674 -0.684 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.499 7.942 0.069 1.00 0.00 N ATOM 0 H ASN A 421 2.492 4.214 -2.954 1.00 0.00 H new ATOM 0 HA ASN A 421 1.997 5.502 -0.357 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.409 6.799 -2.372 1.00 0.00 H new ATOM 0 HB3 ASN A 421 1.760 7.298 -2.691 1.00 0.00 H new ATOM 0 HD21 ASN A 421 1.504 8.597 0.851 1.00 0.00 H new ATOM 0 HD22 ASN A 421 0.715 7.302 -0.055 1.00 0.00 H new ATOM 503 N CYS A 422 -0.386 5.109 -0.839 1.00 0.00 N ATOM 504 CA CYS A 422 -1.811 4.916 -1.078 1.00 0.00 C ATOM 505 C CYS A 422 -2.527 6.258 -1.214 1.00 0.00 C ATOM 506 O CYS A 422 -2.628 7.012 -0.248 1.00 0.00 O ATOM 507 CB CYS A 422 -2.434 4.110 0.066 1.00 0.00 C ATOM 508 SG CYS A 422 -4.201 3.776 -0.140 1.00 0.00 S ATOM 0 H CYS A 422 -0.107 5.025 0.139 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.927 4.365 -2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.905 3.162 0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.284 4.651 1.000 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.591 2.929 0.765 1.00 0.00 H new ATOM 513 N PRO A 423 -3.043 6.578 -2.417 1.00 0.00 N ATOM 514 CA PRO A 423 -3.753 7.837 -2.654 1.00 0.00 C ATOM 515 C PRO A 423 -5.165 7.828 -2.076 1.00 0.00 C ATOM 516 O PRO A 423 -5.880 8.829 -2.143 1.00 0.00 O ATOM 517 CB PRO A 423 -3.799 7.928 -4.178 1.00 0.00 C ATOM 518 CG PRO A 423 -3.797 6.511 -4.637 1.00 0.00 C ATOM 519 CD PRO A 423 -2.977 5.743 -3.632 1.00 0.00 C ATOM 0 HA PRO A 423 -3.259 8.682 -2.175 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.691 8.454 -4.517 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -2.940 8.473 -4.569 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.812 6.118 -4.692 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.368 6.426 -5.635 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.387 4.748 -3.457 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -1.950 5.610 -3.971 1.00 0.00 H new ATOM 527 N ILE A 424 -5.562 6.695 -1.510 1.00 0.00 N ATOM 528 CA ILE A 424 -6.884 6.554 -0.922 1.00 0.00 C ATOM 529 C ILE A 424 -6.852 6.828 0.581 1.00 0.00 C ATOM 530 O ILE A 424 -7.837 7.289 1.158 1.00 0.00 O ATOM 531 CB ILE A 424 -7.450 5.140 -1.171 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.672 4.914 -2.668 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.743 4.935 -0.399 1.00 0.00 C ATOM 534 CD1 ILE A 424 -6.582 4.095 -3.324 1.00 0.00 C ATOM 0 H ILE A 424 -4.983 5.858 -1.447 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.531 7.289 -1.402 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.724 4.409 -0.814 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.629 4.413 -2.814 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.739 5.881 -3.167 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.125 3.932 -0.589 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.553 5.055 0.668 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.480 5.671 -0.721 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -6.805 3.975 -4.384 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -5.625 4.605 -3.210 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -6.529 3.114 -2.851 1.00 0.00 H new ATOM 546 N CYS A 425 -5.720 6.529 1.210 1.00 0.00 N ATOM 547 CA CYS A 425 -5.570 6.731 2.647 1.00 0.00 C ATOM 548 C CYS A 425 -4.370 7.620 2.974 1.00 0.00 C ATOM 549 O CYS A 425 -4.217 8.071 4.109 1.00 0.00 O ATOM 550 CB CYS A 425 -5.424 5.382 3.347 1.00 0.00 C ATOM 551 SG CYS A 425 -6.737 4.213 2.941 1.00 0.00 S ATOM 0 H CYS A 425 -4.895 6.147 0.749 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.465 7.238 3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.463 4.944 3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.411 5.541 4.425 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.935 3.416 3.949 1.00 0.00 H new ATOM 556 N ASP A 426 -3.517 7.865 1.983 1.00 0.00 N ATOM 557 CA ASP A 426 -2.332 8.695 2.180 1.00 0.00 C ATOM 558 C ASP A 426 -1.341 8.002 3.111 1.00 0.00 C ATOM 559 O ASP A 426 -0.748 8.632 3.986 1.00 0.00 O ATOM 560 CB ASP A 426 -2.723 10.061 2.752 1.00 0.00 C ATOM 561 CG ASP A 426 -1.932 11.195 2.132 1.00 0.00 C ATOM 562 OD1 ASP A 426 -0.761 10.969 1.763 1.00 0.00 O ATOM 563 OD2 ASP A 426 -2.484 12.309 2.014 1.00 0.00 O ATOM 0 H ASP A 426 -3.624 7.501 1.036 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.855 8.844 1.211 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.787 10.230 2.586 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.565 10.059 3.831 1.00 0.00 H new ATOM 568 N LYS A 427 -1.171 6.698 2.914 1.00 0.00 N ATOM 569 CA LYS A 427 -0.257 5.911 3.733 1.00 0.00 C ATOM 570 C LYS A 427 0.921 5.408 2.906 1.00 0.00 C ATOM 571 O LYS A 427 0.751 4.966 1.769 1.00 0.00 O ATOM 572 CB LYS A 427 -0.999 4.728 4.361 1.00 0.00 C ATOM 573 CG LYS A 427 -0.658 4.500 5.823 1.00 0.00 C ATOM 574 CD LYS A 427 -1.527 3.412 6.435 1.00 0.00 C ATOM 575 CE LYS A 427 -0.731 2.523 7.377 1.00 0.00 C ATOM 576 NZ LYS A 427 -1.414 2.353 8.690 1.00 0.00 N ATOM 0 H LYS A 427 -1.656 6.164 2.193 1.00 0.00 H new ATOM 0 HA LYS A 427 0.130 6.553 4.525 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -2.072 4.894 4.269 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.767 3.824 3.798 1.00 0.00 H new ATOM 0 HG2 LYS A 427 0.392 4.222 5.914 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -0.791 5.429 6.378 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -2.355 3.869 6.978 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -1.963 2.804 5.642 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -0.582 1.547 6.916 1.00 0.00 H new ATOM 0 HE3 LYS A 427 0.257 2.955 7.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -0.839 1.741 9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -1.533 3.282 9.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -2.347 1.918 8.542 1.00 0.00 H new ATOM 590 N ILE A 428 2.115 5.473 3.485 1.00 0.00 N ATOM 591 CA ILE A 428 3.322 5.019 2.802 1.00 0.00 C ATOM 592 C ILE A 428 3.692 3.606 3.238 1.00 0.00 C ATOM 593 O ILE A 428 3.581 3.261 4.415 1.00 0.00 O ATOM 594 CB ILE A 428 4.513 5.959 3.077 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.114 7.416 2.823 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.706 5.572 2.214 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.556 8.361 3.918 1.00 0.00 C ATOM 0 H ILE A 428 2.273 5.835 4.425 1.00 0.00 H new ATOM 0 HA ILE A 428 3.107 5.026 1.734 1.00 0.00 H new ATOM 0 HB ILE A 428 4.799 5.859 4.124 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.544 7.743 1.876 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.031 7.475 2.718 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.538 6.245 2.420 1.00 0.00 H new ATOM 0 HG22 ILE A 428 6.003 4.548 2.441 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.433 5.645 1.161 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.240 9.375 3.673 1.00 0.00 H new ATOM 0 HD12 ILE A 428 4.105 8.059 4.863 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.642 8.331 4.008 1.00 0.00 H new ATOM 609 N PHE A 429 4.127 2.788 2.284 1.00 0.00 N ATOM 610 CA PHE A 429 4.506 1.411 2.578 1.00 0.00 C ATOM 611 C PHE A 429 5.846 1.053 1.930 1.00 0.00 C ATOM 612 O PHE A 429 5.968 1.053 0.706 1.00 0.00 O ATOM 613 CB PHE A 429 3.421 0.450 2.087 1.00 0.00 C ATOM 614 CG PHE A 429 2.069 0.705 2.692 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.793 0.317 3.993 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.071 1.330 1.958 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.550 0.546 4.553 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.174 1.561 2.512 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.434 1.169 3.810 1.00 0.00 C ATOM 0 H PHE A 429 4.225 3.054 1.304 1.00 0.00 H new ATOM 0 HA PHE A 429 4.613 1.317 3.659 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.344 0.526 1.002 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.724 -0.572 2.314 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.559 -0.171 4.577 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.269 1.639 0.942 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.349 0.239 5.569 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.943 2.048 1.930 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.406 1.349 4.244 1.00 0.00 H new ATOM 629 N PRO A 430 6.870 0.733 2.745 1.00 0.00 N ATOM 630 CA PRO A 430 8.199 0.363 2.240 1.00 0.00 C ATOM 631 C PRO A 430 8.139 -0.834 1.295 1.00 0.00 C ATOM 632 O PRO A 430 7.187 -1.614 1.330 1.00 0.00 O ATOM 633 CB PRO A 430 8.985 0.005 3.506 1.00 0.00 C ATOM 634 CG PRO A 430 8.265 0.694 4.612 1.00 0.00 C ATOM 635 CD PRO A 430 6.815 0.700 4.218 1.00 0.00 C ATOM 0 HA PRO A 430 8.652 1.168 1.661 1.00 0.00 H new ATOM 0 HB2 PRO A 430 9.011 -1.073 3.663 1.00 0.00 H new ATOM 0 HB3 PRO A 430 10.019 0.342 3.437 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.411 0.172 5.558 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.637 1.709 4.748 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.294 -0.186 4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.291 1.566 4.622 1.00 0.00 H new ATOM 643 N ALA A 431 9.155 -0.972 0.447 1.00 0.00 N ATOM 644 CA ALA A 431 9.207 -2.075 -0.509 1.00 0.00 C ATOM 645 C ALA A 431 9.037 -3.420 0.190 1.00 0.00 C ATOM 646 O ALA A 431 8.454 -4.351 -0.368 1.00 0.00 O ATOM 647 CB ALA A 431 10.517 -2.042 -1.283 1.00 0.00 C ATOM 0 H ALA A 431 9.951 -0.336 0.402 1.00 0.00 H new ATOM 0 HA ALA A 431 8.380 -1.953 -1.209 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.542 -2.870 -1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.597 -1.099 -1.824 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.352 -2.134 -0.589 1.00 0.00 H new ATOM 653 N THR A 432 9.536 -3.514 1.417 1.00 0.00 N ATOM 654 CA THR A 432 9.421 -4.743 2.194 1.00 0.00 C ATOM 655 C THR A 432 7.985 -4.941 2.666 1.00 0.00 C ATOM 656 O THR A 432 7.557 -6.065 2.930 1.00 0.00 O ATOM 657 CB THR A 432 10.369 -4.708 3.393 1.00 0.00 C ATOM 658 OG1 THR A 432 9.943 -3.744 4.341 1.00 0.00 O ATOM 659 CG2 THR A 432 11.798 -4.384 3.018 1.00 0.00 C ATOM 0 H THR A 432 10.023 -2.756 1.895 1.00 0.00 H new ATOM 0 HA THR A 432 9.698 -5.581 1.555 1.00 0.00 H new ATOM 0 HB THR A 432 10.341 -5.714 3.812 1.00 0.00 H new ATOM 0 HG1 THR A 432 10.561 -3.738 5.101 1.00 0.00 H new ATOM 0 HG21 THR A 432 12.417 -4.375 3.915 1.00 0.00 H new ATOM 0 HG22 THR A 432 12.173 -5.138 2.326 1.00 0.00 H new ATOM 0 HG23 THR A 432 11.836 -3.404 2.542 1.00 0.00 H new ATOM 667 N GLU A 433 7.244 -3.842 2.758 1.00 0.00 N ATOM 668 CA GLU A 433 5.853 -3.894 3.186 1.00 0.00 C ATOM 669 C GLU A 433 4.918 -4.003 1.983 1.00 0.00 C ATOM 670 O GLU A 433 3.716 -3.768 2.101 1.00 0.00 O ATOM 671 CB GLU A 433 5.503 -2.653 4.009 1.00 0.00 C ATOM 672 CG GLU A 433 6.154 -2.633 5.383 1.00 0.00 C ATOM 673 CD GLU A 433 5.445 -1.704 6.350 1.00 0.00 C ATOM 674 OE1 GLU A 433 4.272 -1.360 6.091 1.00 0.00 O ATOM 675 OE2 GLU A 433 6.062 -1.321 7.366 1.00 0.00 O ATOM 0 H GLU A 433 7.584 -2.905 2.542 1.00 0.00 H new ATOM 0 HA GLU A 433 5.722 -4.780 3.807 1.00 0.00 H new ATOM 0 HB2 GLU A 433 5.808 -1.763 3.458 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.421 -2.599 4.128 1.00 0.00 H new ATOM 0 HG2 GLU A 433 6.160 -3.643 5.793 1.00 0.00 H new ATOM 0 HG3 GLU A 433 7.194 -2.323 5.284 1.00 0.00 H new ATOM 682 N LYS A 434 5.474 -4.367 0.827 1.00 0.00 N ATOM 683 CA LYS A 434 4.682 -4.511 -0.388 1.00 0.00 C ATOM 684 C LYS A 434 3.525 -5.474 -0.156 1.00 0.00 C ATOM 685 O LYS A 434 2.434 -5.296 -0.698 1.00 0.00 O ATOM 686 CB LYS A 434 5.557 -5.011 -1.539 1.00 0.00 C ATOM 687 CG LYS A 434 4.886 -4.914 -2.899 1.00 0.00 C ATOM 688 CD LYS A 434 5.875 -5.163 -4.026 1.00 0.00 C ATOM 689 CE LYS A 434 5.273 -4.825 -5.380 1.00 0.00 C ATOM 690 NZ LYS A 434 6.086 -5.371 -6.502 1.00 0.00 N ATOM 0 H LYS A 434 6.467 -4.566 0.710 1.00 0.00 H new ATOM 0 HA LYS A 434 4.278 -3.534 -0.653 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.482 -4.435 -1.558 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.831 -6.049 -1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 434 4.075 -5.639 -2.958 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.440 -3.926 -3.016 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.771 -4.563 -3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 434 6.185 -6.208 -4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 434 4.261 -5.225 -5.437 1.00 0.00 H new ATOM 0 HE3 LYS A 434 5.194 -3.743 -5.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 5.642 -5.119 -7.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 7.045 -4.970 -6.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 6.140 -6.406 -6.420 1.00 0.00 H new ATOM 704 N GLN A 435 3.770 -6.488 0.667 1.00 0.00 N ATOM 705 CA GLN A 435 2.746 -7.473 0.988 1.00 0.00 C ATOM 706 C GLN A 435 1.598 -6.800 1.733 1.00 0.00 C ATOM 707 O GLN A 435 0.427 -6.947 1.370 1.00 0.00 O ATOM 708 CB GLN A 435 3.336 -8.603 1.839 1.00 0.00 C ATOM 709 CG GLN A 435 4.766 -8.971 1.465 1.00 0.00 C ATOM 710 CD GLN A 435 5.177 -10.328 2.003 1.00 0.00 C ATOM 711 OE1 GLN A 435 5.675 -10.441 3.122 1.00 0.00 O ATOM 712 NE2 GLN A 435 4.968 -11.369 1.203 1.00 0.00 N ATOM 0 H GLN A 435 4.668 -6.648 1.123 1.00 0.00 H new ATOM 0 HA GLN A 435 2.368 -7.902 0.060 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.309 -8.308 2.888 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.706 -9.487 1.741 1.00 0.00 H new ATOM 0 HG2 GLN A 435 4.866 -8.969 0.380 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.446 -8.210 1.849 1.00 0.00 H new ATOM 0 HE21 GLN A 435 4.552 -11.229 0.282 1.00 0.00 H new ATOM 0 HE22 GLN A 435 5.224 -12.308 1.510 1.00 0.00 H new ATOM 721 N ILE A 436 1.948 -6.038 2.765 1.00 0.00 N ATOM 722 CA ILE A 436 0.957 -5.316 3.549 1.00 0.00 C ATOM 723 C ILE A 436 0.323 -4.224 2.703 1.00 0.00 C ATOM 724 O ILE A 436 -0.862 -3.921 2.841 1.00 0.00 O ATOM 725 CB ILE A 436 1.581 -4.685 4.810 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.366 -5.735 5.598 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.500 -4.061 5.680 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.518 -5.157 6.391 1.00 0.00 C ATOM 0 H ILE A 436 2.910 -5.906 3.076 1.00 0.00 H new ATOM 0 HA ILE A 436 0.198 -6.033 3.864 1.00 0.00 H new ATOM 0 HB ILE A 436 2.271 -3.899 4.502 1.00 0.00 H new ATOM 0 HG12 ILE A 436 1.688 -6.249 6.279 1.00 0.00 H new ATOM 0 HG13 ILE A 436 2.751 -6.484 4.906 1.00 0.00 H new ATOM 0 HG21 ILE A 436 0.956 -3.620 6.566 1.00 0.00 H new ATOM 0 HG22 ILE A 436 -0.020 -3.287 5.115 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.212 -4.829 5.982 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.030 -5.958 6.925 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.217 -4.668 5.713 1.00 0.00 H new ATOM 0 HD13 ILE A 436 3.138 -4.429 7.107 1.00 0.00 H new ATOM 740 N PHE A 437 1.124 -3.644 1.812 1.00 0.00 N ATOM 741 CA PHE A 437 0.646 -2.596 0.926 1.00 0.00 C ATOM 742 C PHE A 437 -0.409 -3.153 -0.021 1.00 0.00 C ATOM 743 O PHE A 437 -1.473 -2.562 -0.197 1.00 0.00 O ATOM 744 CB PHE A 437 1.807 -1.998 0.126 1.00 0.00 C ATOM 745 CG PHE A 437 1.363 -1.057 -0.958 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.403 -0.094 -0.700 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.899 -1.143 -2.232 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.015 0.769 -1.692 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.482 -0.282 -3.231 1.00 0.00 C ATOM 750 CZ PHE A 437 0.524 0.675 -2.959 1.00 0.00 C ATOM 0 H PHE A 437 2.107 -3.885 1.688 1.00 0.00 H new ATOM 0 HA PHE A 437 0.199 -1.807 1.531 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.473 -1.468 0.807 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.386 -2.807 -0.320 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.024 -0.017 0.289 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.649 -1.889 -2.448 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.763 1.517 -1.477 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.905 -0.358 -4.222 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.197 1.349 -3.737 1.00 0.00 H new ATOM 760 N GLU A 438 -0.111 -4.305 -0.617 1.00 0.00 N ATOM 761 CA GLU A 438 -1.041 -4.947 -1.537 1.00 0.00 C ATOM 762 C GLU A 438 -2.355 -5.233 -0.828 1.00 0.00 C ATOM 763 O GLU A 438 -3.432 -4.978 -1.366 1.00 0.00 O ATOM 764 CB GLU A 438 -0.441 -6.247 -2.082 1.00 0.00 C ATOM 765 CG GLU A 438 0.121 -6.115 -3.487 1.00 0.00 C ATOM 766 CD GLU A 438 1.213 -7.124 -3.775 1.00 0.00 C ATOM 767 OE1 GLU A 438 2.240 -7.107 -3.063 1.00 0.00 O ATOM 768 OE2 GLU A 438 1.044 -7.934 -4.710 1.00 0.00 O ATOM 0 H GLU A 438 0.764 -4.810 -0.479 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.228 -4.274 -2.374 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.352 -6.580 -1.412 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.208 -7.021 -2.078 1.00 0.00 H new ATOM 0 HG2 GLU A 438 -0.685 -6.241 -4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 438 0.517 -5.108 -3.623 1.00 0.00 H new ATOM 775 N ASP A 439 -2.258 -5.741 0.396 1.00 0.00 N ATOM 776 CA ASP A 439 -3.442 -6.036 1.188 1.00 0.00 C ATOM 777 C ASP A 439 -4.157 -4.739 1.560 1.00 0.00 C ATOM 778 O ASP A 439 -5.387 -4.681 1.599 1.00 0.00 O ATOM 779 CB ASP A 439 -3.061 -6.810 2.452 1.00 0.00 C ATOM 780 CG ASP A 439 -3.906 -8.054 2.645 1.00 0.00 C ATOM 781 OD1 ASP A 439 -5.076 -8.051 2.207 1.00 0.00 O ATOM 782 OD2 ASP A 439 -3.398 -9.032 3.233 1.00 0.00 O ATOM 0 H ASP A 439 -1.374 -5.956 0.858 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.115 -6.654 0.594 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.010 -7.093 2.398 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -3.172 -6.160 3.320 1.00 0.00 H new ATOM 787 N HIS A 440 -3.369 -3.700 1.830 1.00 0.00 N ATOM 788 CA HIS A 440 -3.912 -2.398 2.198 1.00 0.00 C ATOM 789 C HIS A 440 -4.708 -1.791 1.045 1.00 0.00 C ATOM 790 O HIS A 440 -5.828 -1.318 1.237 1.00 0.00 O ATOM 791 CB HIS A 440 -2.780 -1.454 2.606 1.00 0.00 C ATOM 792 CG HIS A 440 -3.247 -0.085 2.994 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.821 0.215 4.208 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.210 1.081 2.299 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.108 1.524 4.214 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.756 2.095 3.080 1.00 0.00 N ATOM 0 H HIS A 440 -2.350 -3.737 1.800 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.586 -2.537 3.043 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.236 -1.893 3.442 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.076 -1.367 1.779 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -3.997 -0.442 4.968 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.819 1.202 1.300 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.568 2.044 5.041 1.00 0.00 H new ATOM 804 N VAL A 441 -4.129 -1.811 -0.153 1.00 0.00 N ATOM 805 CA VAL A 441 -4.803 -1.264 -1.327 1.00 0.00 C ATOM 806 C VAL A 441 -6.009 -2.118 -1.697 1.00 0.00 C ATOM 807 O VAL A 441 -7.015 -1.610 -2.189 1.00 0.00 O ATOM 808 CB VAL A 441 -3.866 -1.167 -2.551 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.352 -0.086 -3.503 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.430 -0.894 -2.130 1.00 0.00 C ATOM 0 H VAL A 441 -3.203 -2.197 -0.336 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.122 -0.257 -1.060 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.887 -2.128 -3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.682 -0.029 -4.361 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.359 -0.327 -3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.364 0.874 -2.987 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.797 -0.832 -3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.384 0.048 -1.584 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.079 -1.703 -1.489 1.00 0.00 H new ATOM 820 N PHE A 442 -5.898 -3.420 -1.454 1.00 0.00 N ATOM 821 CA PHE A 442 -6.979 -4.350 -1.758 1.00 0.00 C ATOM 822 C PHE A 442 -8.215 -4.037 -0.920 1.00 0.00 C ATOM 823 O PHE A 442 -9.336 -4.036 -1.428 1.00 0.00 O ATOM 824 CB PHE A 442 -6.528 -5.790 -1.508 1.00 0.00 C ATOM 825 CG PHE A 442 -5.955 -6.460 -2.725 1.00 0.00 C ATOM 826 CD1 PHE A 442 -6.656 -6.469 -3.920 1.00 0.00 C ATOM 827 CD2 PHE A 442 -4.718 -7.080 -2.672 1.00 0.00 C ATOM 828 CE1 PHE A 442 -6.132 -7.084 -5.042 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.189 -7.697 -3.789 1.00 0.00 C ATOM 830 CZ PHE A 442 -4.897 -7.699 -4.976 1.00 0.00 C ATOM 0 H PHE A 442 -5.070 -3.855 -1.047 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.238 -4.237 -2.811 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.781 -5.795 -0.715 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.378 -6.371 -1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -7.623 -5.990 -3.976 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.161 -7.081 -1.747 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -6.687 -7.084 -5.968 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.223 -8.177 -3.735 1.00 0.00 H new ATOM 0 HZ PHE A 442 -4.485 -8.181 -5.851 1.00 0.00 H new ATOM 840 N CYS A 443 -8.003 -3.767 0.364 1.00 0.00 N ATOM 841 CA CYS A 443 -9.103 -3.449 1.270 1.00 0.00 C ATOM 842 C CYS A 443 -9.932 -2.288 0.731 1.00 0.00 C ATOM 843 O CYS A 443 -11.133 -2.198 0.981 1.00 0.00 O ATOM 844 CB CYS A 443 -8.561 -3.097 2.659 1.00 0.00 C ATOM 845 SG CYS A 443 -9.759 -3.321 3.995 1.00 0.00 S ATOM 0 H CYS A 443 -7.081 -3.762 0.801 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.743 -4.328 1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.685 -3.713 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.227 -2.060 2.655 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.209 -3.001 5.129 1.00 0.00 H new ATOM 851 N HIS A 444 -9.278 -1.403 -0.013 1.00 0.00 N ATOM 852 CA HIS A 444 -9.948 -0.246 -0.594 1.00 0.00 C ATOM 853 C HIS A 444 -10.725 -0.633 -1.850 1.00 0.00 C ATOM 854 O HIS A 444 -11.645 0.073 -2.263 1.00 0.00 O ATOM 855 CB HIS A 444 -8.921 0.840 -0.919 1.00 0.00 C ATOM 856 CG HIS A 444 -7.927 1.055 0.179 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.236 0.965 1.517 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.602 1.345 0.119 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.117 1.198 2.214 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.096 1.431 1.413 1.00 0.00 N ATOM 0 H HIS A 444 -8.283 -1.465 -0.228 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.660 0.140 0.135 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.392 0.569 -1.833 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.442 1.777 -1.118 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.155 0.758 1.908 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.032 1.486 -0.787 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.058 1.195 3.292 1.00 0.00 H new ATOM 868 N SER A 445 -10.352 -1.760 -2.452 1.00 0.00 N ATOM 869 CA SER A 445 -11.018 -2.238 -3.658 1.00 0.00 C ATOM 870 C SER A 445 -12.042 -3.326 -3.330 1.00 0.00 C ATOM 871 O SER A 445 -12.893 -3.654 -4.156 1.00 0.00 O ATOM 872 CB SER A 445 -9.987 -2.774 -4.654 1.00 0.00 C ATOM 873 OG SER A 445 -10.324 -2.411 -5.982 1.00 0.00 O ATOM 0 H SER A 445 -9.593 -2.357 -2.124 1.00 0.00 H new ATOM 0 HA SER A 445 -11.547 -1.397 -4.106 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.000 -2.383 -4.406 1.00 0.00 H new ATOM 0 HB3 SER A 445 -9.929 -3.860 -4.574 1.00 0.00 H new ATOM 0 HG SER A 445 -9.649 -2.764 -6.599 1.00 0.00 H new ATOM 879 N LEU A 446 -11.958 -3.878 -2.122 1.00 0.00 N ATOM 880 CA LEU A 446 -12.881 -4.924 -1.694 1.00 0.00 C ATOM 881 C LEU A 446 -13.048 -4.917 -0.177 1.00 0.00 C ATOM 882 O LEU A 446 -12.913 -3.832 0.427 1.00 0.00 O ATOM 883 CB LEU A 446 -12.391 -6.298 -2.157 1.00 0.00 C ATOM 884 CG LEU A 446 -10.876 -6.505 -2.094 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.549 -7.964 -1.815 1.00 0.00 C ATOM 886 CD2 LEU A 446 -10.222 -6.047 -3.389 1.00 0.00 C ATOM 887 OXT LEU A 446 -13.314 -5.995 0.394 1.00 0.00 O ATOM 0 H LEU A 446 -11.261 -3.618 -1.424 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.849 -4.721 -2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -12.872 -7.062 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -12.721 -6.457 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.478 -5.903 -1.277 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.467 -8.093 -1.774 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.986 -8.259 -0.861 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -10.958 -8.587 -2.610 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -9.145 -6.201 -3.327 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -10.624 -6.623 -4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -10.428 -4.988 -3.546 1.00 0.00 H new