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 165:sc= -0.0997 USER MOD Set 1.2: A 425 CYS SG : rot 105:sc= -1.54! USER MOD Set 1.3: A 440 HIS : no HE2:sc= -3.03 X(o=-8.9,f=-9.2) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -4.28! C(o=-8.9!,f=-17!) USER MOD Single : A 419 CYS SG : rot -28:sc= 0.00121 USER MOD Single : A 421 ASN : amide:sc= -0.22 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 USER MOD Single : A 434 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 435 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.0045) USER MOD Single : A 443 CYS SG : rot 180:sc= 0 USER MOD Single : A 445 SER OG : rot 52:sc= 0.0337 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.268 2.171 -2.774 1.00 0.00 N ATOM 459 CA CYS A 419 8.296 2.681 -1.815 1.00 0.00 C ATOM 460 C CYS A 419 6.901 2.718 -2.431 1.00 0.00 C ATOM 461 O CYS A 419 6.751 2.685 -3.652 1.00 0.00 O ATOM 462 CB CYS A 419 8.696 4.079 -1.340 1.00 0.00 C ATOM 463 SG CYS A 419 9.219 5.191 -2.666 1.00 0.00 S ATOM 0 HA CYS A 419 8.280 2.009 -0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 419 7.852 4.528 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.507 3.987 -0.617 1.00 0.00 H new ATOM 0 HG CYS A 419 9.724 4.496 -3.642 1.00 0.00 H new ATOM 469 N PHE A 420 5.884 2.779 -1.579 1.00 0.00 N ATOM 470 CA PHE A 420 4.502 2.813 -2.044 1.00 0.00 C ATOM 471 C PHE A 420 3.720 3.930 -1.364 1.00 0.00 C ATOM 472 O PHE A 420 4.031 4.327 -0.241 1.00 0.00 O ATOM 473 CB PHE A 420 3.823 1.470 -1.781 1.00 0.00 C ATOM 474 CG PHE A 420 4.527 0.306 -2.417 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.447 0.095 -3.784 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.270 -0.577 -1.649 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.093 -0.974 -4.374 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.918 -1.648 -2.233 1.00 0.00 C ATOM 479 CZ PHE A 420 5.830 -1.846 -3.597 1.00 0.00 C ATOM 0 H PHE A 420 5.990 2.806 -0.565 1.00 0.00 H new ATOM 0 HA PHE A 420 4.514 3.007 -3.117 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.766 1.306 -0.705 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.799 1.511 -2.152 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.872 0.775 -4.396 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.343 -0.426 -0.582 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.022 -1.128 -5.441 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.493 -2.330 -1.624 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.337 -2.682 -4.056 1.00 0.00 H new ATOM 489 N ASN A 421 2.700 4.431 -2.053 1.00 0.00 N ATOM 490 CA ASN A 421 1.867 5.502 -1.519 1.00 0.00 C ATOM 491 C ASN A 421 0.399 5.272 -1.860 1.00 0.00 C ATOM 492 O ASN A 421 0.017 5.263 -3.031 1.00 0.00 O ATOM 493 CB ASN A 421 2.324 6.855 -2.069 1.00 0.00 C ATOM 494 CG ASN A 421 1.542 8.013 -1.481 1.00 0.00 C ATOM 495 OD1 ASN A 421 1.035 8.868 -2.208 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.439 8.046 -0.158 1.00 0.00 N ATOM 0 H ASN A 421 2.430 4.112 -2.983 1.00 0.00 H new ATOM 0 HA ASN A 421 1.973 5.503 -0.434 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.384 6.991 -1.856 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.214 6.859 -3.153 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.924 8.801 0.295 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.875 7.316 0.406 1.00 0.00 H new ATOM 503 N CYS A 422 -0.424 5.086 -0.832 1.00 0.00 N ATOM 504 CA CYS A 422 -1.851 4.857 -1.028 1.00 0.00 C ATOM 505 C CYS A 422 -2.593 6.180 -1.215 1.00 0.00 C ATOM 506 O CYS A 422 -2.685 6.981 -0.287 1.00 0.00 O ATOM 507 CB CYS A 422 -2.441 4.100 0.165 1.00 0.00 C ATOM 508 SG CYS A 422 -4.185 3.657 -0.034 1.00 0.00 S ATOM 0 H CYS A 422 -0.127 5.089 0.144 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.973 4.256 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.862 3.191 0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.332 4.712 1.060 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.510 2.764 0.853 1.00 0.00 H new ATOM 513 N PRO A 423 -3.139 6.428 -2.420 1.00 0.00 N ATOM 514 CA PRO A 423 -3.878 7.661 -2.706 1.00 0.00 C ATOM 515 C PRO A 423 -5.281 7.651 -2.110 1.00 0.00 C ATOM 516 O PRO A 423 -6.027 8.622 -2.237 1.00 0.00 O ATOM 517 CB PRO A 423 -3.945 7.675 -4.233 1.00 0.00 C ATOM 518 CG PRO A 423 -3.932 6.237 -4.620 1.00 0.00 C ATOM 519 CD PRO A 423 -3.086 5.531 -3.592 1.00 0.00 C ATOM 0 HA PRO A 423 -3.397 8.538 -2.274 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.848 8.173 -4.586 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.098 8.209 -4.663 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.943 5.830 -4.638 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.518 6.107 -5.620 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.482 4.543 -3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.064 5.390 -3.943 1.00 0.00 H new ATOM 527 N ILE A 424 -5.636 6.548 -1.459 1.00 0.00 N ATOM 528 CA ILE A 424 -6.947 6.411 -0.844 1.00 0.00 C ATOM 529 C ILE A 424 -6.887 6.702 0.654 1.00 0.00 C ATOM 530 O ILE A 424 -7.865 7.157 1.247 1.00 0.00 O ATOM 531 CB ILE A 424 -7.509 4.991 -1.068 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.753 4.746 -2.557 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.791 4.788 -0.274 1.00 0.00 C ATOM 534 CD1 ILE A 424 -6.590 4.077 -3.259 1.00 0.00 C ATOM 0 H ILE A 424 -5.031 5.735 -1.345 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.607 7.138 -1.317 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.773 4.269 -0.714 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.642 4.127 -2.674 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.962 5.699 -3.044 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.170 3.781 -0.446 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.586 4.922 0.788 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.536 5.516 -0.594 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -6.834 3.935 -4.312 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -5.703 4.705 -3.174 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -6.395 3.109 -2.798 1.00 0.00 H new ATOM 546 N CYS A 425 -5.739 6.425 1.262 1.00 0.00 N ATOM 547 CA CYS A 425 -5.559 6.648 2.694 1.00 0.00 C ATOM 548 C CYS A 425 -4.352 7.541 2.984 1.00 0.00 C ATOM 549 O CYS A 425 -4.138 7.951 4.126 1.00 0.00 O ATOM 550 CB CYS A 425 -5.404 5.308 3.410 1.00 0.00 C ATOM 551 SG CYS A 425 -6.723 4.134 3.036 1.00 0.00 S ATOM 0 H CYS A 425 -4.919 6.046 0.788 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.445 7.163 3.066 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.446 4.866 3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.377 5.481 4.486 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.278 3.228 2.217 1.00 0.00 H new ATOM 556 N ASP A 426 -3.564 7.838 1.954 1.00 0.00 N ATOM 557 CA ASP A 426 -2.384 8.680 2.111 1.00 0.00 C ATOM 558 C ASP A 426 -1.373 8.031 3.052 1.00 0.00 C ATOM 559 O ASP A 426 -0.808 8.690 3.926 1.00 0.00 O ATOM 560 CB ASP A 426 -2.782 10.060 2.641 1.00 0.00 C ATOM 561 CG ASP A 426 -3.113 11.033 1.526 1.00 0.00 C ATOM 562 OD1 ASP A 426 -2.313 11.137 0.572 1.00 0.00 O ATOM 563 OD2 ASP A 426 -4.172 11.690 1.605 1.00 0.00 O ATOM 0 H ASP A 426 -3.722 7.508 1.002 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.918 8.796 1.132 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.645 9.959 3.299 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -1.968 10.464 3.243 1.00 0.00 H new ATOM 568 N LYS A 427 -1.148 6.734 2.866 1.00 0.00 N ATOM 569 CA LYS A 427 -0.205 5.995 3.697 1.00 0.00 C ATOM 570 C LYS A 427 0.977 5.499 2.868 1.00 0.00 C ATOM 571 O LYS A 427 0.820 5.120 1.709 1.00 0.00 O ATOM 572 CB LYS A 427 -0.906 4.813 4.372 1.00 0.00 C ATOM 573 CG LYS A 427 -0.692 4.759 5.876 1.00 0.00 C ATOM 574 CD LYS A 427 -0.589 3.326 6.373 1.00 0.00 C ATOM 575 CE LYS A 427 0.060 3.259 7.746 1.00 0.00 C ATOM 576 NZ LYS A 427 -0.031 1.896 8.337 1.00 0.00 N ATOM 0 H LYS A 427 -1.606 6.174 2.147 1.00 0.00 H new ATOM 0 HA LYS A 427 0.173 6.670 4.465 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.975 4.870 4.167 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.545 3.885 3.928 1.00 0.00 H new ATOM 0 HG2 LYS A 427 0.217 5.301 6.135 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -1.517 5.262 6.380 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -1.584 2.883 6.417 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -0.008 2.735 5.665 1.00 0.00 H new ATOM 0 HE2 LYS A 427 1.107 3.551 7.667 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -0.422 3.976 8.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 0.423 1.892 9.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -1.031 1.627 8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 0.451 1.215 7.716 1.00 0.00 H new ATOM 590 N ILE A 428 2.161 5.504 3.474 1.00 0.00 N ATOM 591 CA ILE A 428 3.370 5.056 2.793 1.00 0.00 C ATOM 592 C ILE A 428 3.759 3.649 3.236 1.00 0.00 C ATOM 593 O ILE A 428 3.678 3.315 4.417 1.00 0.00 O ATOM 594 CB ILE A 428 4.550 6.010 3.058 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.138 7.460 2.792 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.747 5.627 2.198 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.505 8.408 3.912 1.00 0.00 C ATOM 0 H ILE A 428 2.308 5.813 4.435 1.00 0.00 H new ATOM 0 HA ILE A 428 3.150 5.051 1.726 1.00 0.00 H new ATOM 0 HB ILE A 428 4.837 5.922 4.106 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.610 7.800 1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.061 7.499 2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.572 6.311 2.397 1.00 0.00 H new ATOM 0 HG22 ILE A 428 6.055 4.609 2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.472 5.687 1.145 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.183 9.417 3.655 1.00 0.00 H new ATOM 0 HD12 ILE A 428 4.012 8.093 4.832 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.585 8.398 4.058 1.00 0.00 H new ATOM 609 N PHE A 429 4.183 2.829 2.279 1.00 0.00 N ATOM 610 CA PHE A 429 4.586 1.458 2.572 1.00 0.00 C ATOM 611 C PHE A 429 5.924 1.127 1.909 1.00 0.00 C ATOM 612 O PHE A 429 6.071 1.265 0.694 1.00 0.00 O ATOM 613 CB PHE A 429 3.516 0.474 2.090 1.00 0.00 C ATOM 614 CG PHE A 429 2.166 0.687 2.714 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.920 0.292 4.018 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.140 1.278 1.992 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.677 0.481 4.592 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.105 1.470 2.560 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.337 1.072 3.862 1.00 0.00 C ATOM 0 H PHE A 429 4.256 3.090 1.296 1.00 0.00 H new ATOM 0 HA PHE A 429 4.700 1.366 3.652 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.422 0.557 1.007 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.848 -0.542 2.304 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.709 -0.169 4.594 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.316 1.592 0.974 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.498 0.167 5.610 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.896 1.931 1.986 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.309 1.222 4.309 1.00 0.00 H new ATOM 629 N PRO A 430 6.921 0.680 2.696 1.00 0.00 N ATOM 630 CA PRO A 430 8.245 0.326 2.169 1.00 0.00 C ATOM 631 C PRO A 430 8.189 -0.879 1.236 1.00 0.00 C ATOM 632 O PRO A 430 7.256 -1.679 1.296 1.00 0.00 O ATOM 633 CB PRO A 430 9.060 -0.001 3.423 1.00 0.00 C ATOM 634 CG PRO A 430 8.049 -0.358 4.456 1.00 0.00 C ATOM 635 CD PRO A 430 6.838 0.478 4.154 1.00 0.00 C ATOM 0 HA PRO A 430 8.673 1.131 1.572 1.00 0.00 H new ATOM 0 HB2 PRO A 430 9.748 -0.827 3.242 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.661 0.852 3.737 1.00 0.00 H new ATOM 0 HG2 PRO A 430 7.809 -1.421 4.417 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.425 -0.153 5.458 1.00 0.00 H new ATOM 0 HD2 PRO A 430 5.917 -0.031 4.438 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.858 1.425 4.693 1.00 0.00 H new ATOM 643 N ALA A 431 9.191 -1.001 0.370 1.00 0.00 N ATOM 644 CA ALA A 431 9.253 -2.105 -0.584 1.00 0.00 C ATOM 645 C ALA A 431 9.136 -3.456 0.117 1.00 0.00 C ATOM 646 O ALA A 431 8.658 -4.428 -0.468 1.00 0.00 O ATOM 647 CB ALA A 431 10.544 -2.034 -1.387 1.00 0.00 C ATOM 0 H ALA A 431 9.972 -0.348 0.309 1.00 0.00 H new ATOM 0 HA ALA A 431 8.406 -2.009 -1.263 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.578 -2.862 -2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.583 -1.090 -1.931 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.397 -2.099 -0.711 1.00 0.00 H new ATOM 653 N THR A 432 9.562 -3.510 1.375 1.00 0.00 N ATOM 654 CA THR A 432 9.489 -4.742 2.151 1.00 0.00 C ATOM 655 C THR A 432 8.075 -4.951 2.673 1.00 0.00 C ATOM 656 O THR A 432 7.660 -6.076 2.947 1.00 0.00 O ATOM 657 CB THR A 432 10.479 -4.700 3.316 1.00 0.00 C ATOM 658 OG1 THR A 432 10.122 -3.692 4.243 1.00 0.00 O ATOM 659 CG2 THR A 432 11.905 -4.440 2.880 1.00 0.00 C ATOM 0 H THR A 432 9.960 -2.717 1.877 1.00 0.00 H new ATOM 0 HA THR A 432 9.752 -5.577 1.501 1.00 0.00 H new ATOM 0 HB THR A 432 10.430 -5.689 3.772 1.00 0.00 H new ATOM 0 HG1 THR A 432 10.767 -3.683 4.981 1.00 0.00 H new ATOM 0 HG21 THR A 432 12.555 -4.423 3.754 1.00 0.00 H new ATOM 0 HG22 THR A 432 12.228 -5.231 2.203 1.00 0.00 H new ATOM 0 HG23 THR A 432 11.960 -3.479 2.368 1.00 0.00 H new ATOM 667 N GLU A 433 7.334 -3.854 2.795 1.00 0.00 N ATOM 668 CA GLU A 433 5.962 -3.908 3.268 1.00 0.00 C ATOM 669 C GLU A 433 4.990 -3.993 2.091 1.00 0.00 C ATOM 670 O GLU A 433 3.794 -3.747 2.243 1.00 0.00 O ATOM 671 CB GLU A 433 5.652 -2.676 4.120 1.00 0.00 C ATOM 672 CG GLU A 433 4.270 -2.703 4.745 1.00 0.00 C ATOM 673 CD GLU A 433 4.153 -1.783 5.945 1.00 0.00 C ATOM 674 OE1 GLU A 433 5.203 -1.344 6.463 1.00 0.00 O ATOM 675 OE2 GLU A 433 3.013 -1.502 6.369 1.00 0.00 O ATOM 0 H GLU A 433 7.665 -2.916 2.571 1.00 0.00 H new ATOM 0 HA GLU A 433 5.841 -4.802 3.880 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.398 -2.594 4.911 1.00 0.00 H new ATOM 0 HB3 GLU A 433 5.744 -1.784 3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 433 3.532 -2.414 3.997 1.00 0.00 H new ATOM 0 HG3 GLU A 433 4.033 -3.722 5.049 1.00 0.00 H new ATOM 682 N LYS A 434 5.514 -4.347 0.917 1.00 0.00 N ATOM 683 CA LYS A 434 4.695 -4.468 -0.284 1.00 0.00 C ATOM 684 C LYS A 434 3.557 -5.455 -0.062 1.00 0.00 C ATOM 685 O LYS A 434 2.470 -5.302 -0.619 1.00 0.00 O ATOM 686 CB LYS A 434 5.552 -4.918 -1.469 1.00 0.00 C ATOM 687 CG LYS A 434 4.840 -4.817 -2.807 1.00 0.00 C ATOM 688 CD LYS A 434 5.780 -5.118 -3.963 1.00 0.00 C ATOM 689 CE LYS A 434 5.648 -6.558 -4.429 1.00 0.00 C ATOM 690 NZ LYS A 434 6.264 -6.767 -5.769 1.00 0.00 N ATOM 0 H LYS A 434 6.502 -4.555 0.775 1.00 0.00 H new ATOM 0 HA LYS A 434 4.269 -3.490 -0.506 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.458 -4.313 -1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.864 -5.950 -1.310 1.00 0.00 H new ATOM 0 HG2 LYS A 434 4.002 -5.513 -2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.426 -3.816 -2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 434 5.565 -4.445 -4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 434 6.808 -4.927 -3.656 1.00 0.00 H new ATOM 0 HE2 LYS A 434 6.123 -7.219 -3.704 1.00 0.00 H new ATOM 0 HE3 LYS A 434 4.594 -6.832 -4.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 6.153 -7.762 -6.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 5.794 -6.155 -6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 7.276 -6.530 -5.727 1.00 0.00 H new ATOM 704 N GLN A 435 3.811 -6.467 0.760 1.00 0.00 N ATOM 705 CA GLN A 435 2.801 -7.474 1.061 1.00 0.00 C ATOM 706 C GLN A 435 1.627 -6.832 1.792 1.00 0.00 C ATOM 707 O GLN A 435 0.465 -6.997 1.405 1.00 0.00 O ATOM 708 CB GLN A 435 3.403 -8.596 1.915 1.00 0.00 C ATOM 709 CG GLN A 435 4.845 -8.933 1.558 1.00 0.00 C ATOM 710 CD GLN A 435 5.110 -10.427 1.554 1.00 0.00 C ATOM 711 OE1 GLN A 435 5.974 -10.918 2.282 1.00 0.00 O ATOM 712 NE2 GLN A 435 4.367 -11.158 0.732 1.00 0.00 N ATOM 0 H GLN A 435 4.705 -6.612 1.229 1.00 0.00 H new ATOM 0 HA GLN A 435 2.445 -7.903 0.124 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.357 -8.306 2.965 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.792 -9.492 1.804 1.00 0.00 H new ATOM 0 HG2 GLN A 435 5.077 -8.524 0.575 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.514 -8.451 2.270 1.00 0.00 H new ATOM 0 HE21 GLN A 435 3.662 -10.710 0.146 1.00 0.00 H new ATOM 0 HE22 GLN A 435 4.501 -12.168 0.686 1.00 0.00 H new ATOM 721 N ILE A 436 1.942 -6.069 2.834 1.00 0.00 N ATOM 722 CA ILE A 436 0.922 -5.376 3.603 1.00 0.00 C ATOM 723 C ILE A 436 0.298 -4.277 2.758 1.00 0.00 C ATOM 724 O ILE A 436 -0.892 -3.991 2.869 1.00 0.00 O ATOM 725 CB ILE A 436 1.496 -4.759 4.892 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.294 -5.803 5.675 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.377 -4.188 5.750 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.101 -5.219 6.814 1.00 0.00 C ATOM 0 H ILE A 436 2.896 -5.917 3.163 1.00 0.00 H new ATOM 0 HA ILE A 436 0.168 -6.111 3.885 1.00 0.00 H new ATOM 0 HB ILE A 436 2.169 -3.947 4.618 1.00 0.00 H new ATOM 0 HG12 ILE A 436 1.607 -6.550 6.073 1.00 0.00 H new ATOM 0 HG13 ILE A 436 2.967 -6.321 4.992 1.00 0.00 H new ATOM 0 HG21 ILE A 436 0.799 -3.756 6.657 1.00 0.00 H new ATOM 0 HG22 ILE A 436 -0.152 -3.415 5.192 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.319 -4.983 6.017 1.00 0.00 H new ATOM 0 HD11 ILE A 436 3.641 -6.017 7.324 1.00 0.00 H new ATOM 0 HD12 ILE A 436 3.813 -4.493 6.421 1.00 0.00 H new ATOM 0 HD13 ILE A 436 2.432 -4.726 7.519 1.00 0.00 H new ATOM 740 N PHE A 437 1.115 -3.673 1.899 1.00 0.00 N ATOM 741 CA PHE A 437 0.645 -2.618 1.017 1.00 0.00 C ATOM 742 C PHE A 437 -0.390 -3.175 0.048 1.00 0.00 C ATOM 743 O PHE A 437 -1.456 -2.591 -0.139 1.00 0.00 O ATOM 744 CB PHE A 437 1.814 -2.005 0.242 1.00 0.00 C ATOM 745 CG PHE A 437 1.379 -1.086 -0.865 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.416 -0.118 -0.636 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.928 -1.194 -2.132 1.00 0.00 C ATOM 748 CE1 PHE A 437 0.006 0.724 -1.649 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.523 -0.352 -3.151 1.00 0.00 C ATOM 750 CZ PHE A 437 0.560 0.608 -2.908 1.00 0.00 C ATOM 0 H PHE A 437 2.105 -3.899 1.798 1.00 0.00 H new ATOM 0 HA PHE A 437 0.184 -1.837 1.622 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.450 -1.453 0.934 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.422 -2.806 -0.178 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.019 -0.021 0.348 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.681 -1.944 -2.326 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.748 1.473 -1.457 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.959 -0.445 -4.135 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.241 1.267 -3.702 1.00 0.00 H new ATOM 760 N GLU A 438 -0.070 -4.316 -0.557 1.00 0.00 N ATOM 761 CA GLU A 438 -0.979 -4.956 -1.498 1.00 0.00 C ATOM 762 C GLU A 438 -2.302 -5.262 -0.813 1.00 0.00 C ATOM 763 O GLU A 438 -3.373 -5.009 -1.363 1.00 0.00 O ATOM 764 CB GLU A 438 -0.361 -6.243 -2.049 1.00 0.00 C ATOM 765 CG GLU A 438 0.699 -6.004 -3.111 1.00 0.00 C ATOM 766 CD GLU A 438 0.163 -5.244 -4.309 1.00 0.00 C ATOM 767 OE1 GLU A 438 0.019 -4.006 -4.212 1.00 0.00 O ATOM 768 OE2 GLU A 438 -0.114 -5.886 -5.344 1.00 0.00 O ATOM 0 H GLU A 438 0.809 -4.813 -0.412 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.158 -4.275 -2.330 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.081 -6.805 -1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.152 -6.864 -2.470 1.00 0.00 H new ATOM 0 HG2 GLU A 438 1.528 -5.447 -2.673 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.099 -6.962 -3.442 1.00 0.00 H new ATOM 775 N ASP A 439 -2.220 -5.786 0.406 1.00 0.00 N ATOM 776 CA ASP A 439 -3.416 -6.098 1.175 1.00 0.00 C ATOM 777 C ASP A 439 -4.143 -4.809 1.550 1.00 0.00 C ATOM 778 O ASP A 439 -5.374 -4.755 1.570 1.00 0.00 O ATOM 779 CB ASP A 439 -3.051 -6.882 2.437 1.00 0.00 C ATOM 780 CG ASP A 439 -4.274 -7.369 3.190 1.00 0.00 C ATOM 781 OD1 ASP A 439 -5.217 -6.570 3.369 1.00 0.00 O ATOM 782 OD2 ASP A 439 -4.288 -8.549 3.598 1.00 0.00 O ATOM 0 H ASP A 439 -1.342 -6.002 0.879 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.075 -6.714 0.563 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.432 -7.737 2.164 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.452 -6.251 3.093 1.00 0.00 H new ATOM 787 N HIS A 440 -3.363 -3.770 1.844 1.00 0.00 N ATOM 788 CA HIS A 440 -3.913 -2.473 2.219 1.00 0.00 C ATOM 789 C HIS A 440 -4.700 -1.859 1.066 1.00 0.00 C ATOM 790 O HIS A 440 -5.825 -1.392 1.251 1.00 0.00 O ATOM 791 CB HIS A 440 -2.784 -1.531 2.642 1.00 0.00 C ATOM 792 CG HIS A 440 -3.257 -0.175 3.064 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.857 0.086 4.276 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.198 1.015 2.412 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.138 1.395 4.322 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.757 2.003 3.216 1.00 0.00 N ATOM 0 H HIS A 440 -2.344 -3.804 1.829 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.594 -2.619 3.057 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.233 -1.986 3.465 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.085 -1.420 1.813 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -4.053 -0.596 5.009 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.783 1.169 1.427 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.615 1.888 5.156 1.00 0.00 H new ATOM 804 N VAL A 441 -4.111 -1.868 -0.127 1.00 0.00 N ATOM 805 CA VAL A 441 -4.775 -1.315 -1.303 1.00 0.00 C ATOM 806 C VAL A 441 -5.984 -2.163 -1.678 1.00 0.00 C ATOM 807 O VAL A 441 -6.987 -1.651 -2.172 1.00 0.00 O ATOM 808 CB VAL A 441 -3.834 -1.223 -2.524 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.306 -0.136 -3.475 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.397 -0.964 -2.097 1.00 0.00 C ATOM 0 H VAL A 441 -3.182 -2.249 -0.304 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.087 -0.305 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.863 -2.182 -3.041 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.633 -0.083 -4.330 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.314 -0.367 -3.820 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.311 0.823 -2.957 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.760 -0.905 -2.980 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.344 -0.024 -1.548 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.055 -1.778 -1.457 1.00 0.00 H new ATOM 820 N PHE A 442 -5.877 -3.465 -1.434 1.00 0.00 N ATOM 821 CA PHE A 442 -6.958 -4.394 -1.740 1.00 0.00 C ATOM 822 C PHE A 442 -8.201 -4.067 -0.918 1.00 0.00 C ATOM 823 O PHE A 442 -9.314 -4.052 -1.440 1.00 0.00 O ATOM 824 CB PHE A 442 -6.514 -5.833 -1.467 1.00 0.00 C ATOM 825 CG PHE A 442 -6.158 -6.599 -2.710 1.00 0.00 C ATOM 826 CD1 PHE A 442 -7.061 -6.704 -3.756 1.00 0.00 C ATOM 827 CD2 PHE A 442 -4.922 -7.212 -2.831 1.00 0.00 C ATOM 828 CE1 PHE A 442 -6.737 -7.410 -4.900 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.592 -7.918 -3.973 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.502 -8.017 -5.008 1.00 0.00 C ATOM 0 H PHE A 442 -5.051 -3.901 -1.024 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.205 -4.293 -2.797 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.652 -5.818 -0.800 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.313 -6.358 -0.943 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -8.028 -6.229 -3.677 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.208 -7.138 -2.024 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -7.449 -7.486 -5.708 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.625 -8.391 -4.056 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.247 -8.569 -5.901 1.00 0.00 H new ATOM 840 N CYS A 443 -8.000 -3.804 0.370 1.00 0.00 N ATOM 841 CA CYS A 443 -9.107 -3.478 1.265 1.00 0.00 C ATOM 842 C CYS A 443 -9.921 -2.306 0.723 1.00 0.00 C ATOM 843 O CYS A 443 -11.125 -2.211 0.958 1.00 0.00 O ATOM 844 CB CYS A 443 -8.578 -3.139 2.661 1.00 0.00 C ATOM 845 SG CYS A 443 -9.796 -3.346 3.982 1.00 0.00 S ATOM 0 H CYS A 443 -7.083 -3.810 0.817 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.757 -4.351 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.716 -3.770 2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.226 -2.107 2.664 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.255 -3.038 5.123 1.00 0.00 H new ATOM 851 N HIS A 444 -9.251 -1.417 -0.001 1.00 0.00 N ATOM 852 CA HIS A 444 -9.904 -0.248 -0.577 1.00 0.00 C ATOM 853 C HIS A 444 -10.671 -0.607 -1.849 1.00 0.00 C ATOM 854 O HIS A 444 -11.517 0.160 -2.308 1.00 0.00 O ATOM 855 CB HIS A 444 -8.867 0.836 -0.873 1.00 0.00 C ATOM 856 CG HIS A 444 -7.880 1.024 0.237 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.203 0.929 1.572 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.550 1.294 0.192 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.086 1.139 2.280 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.055 1.363 1.490 1.00 0.00 N ATOM 0 H HIS A 444 -8.254 -1.484 -0.203 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.623 0.130 0.150 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.332 0.579 -1.787 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.380 1.780 -1.059 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.128 0.733 1.954 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -5.969 1.433 -0.708 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.036 1.126 3.359 1.00 0.00 H new ATOM 868 N SER A 445 -10.372 -1.773 -2.416 1.00 0.00 N ATOM 869 CA SER A 445 -11.039 -2.222 -3.634 1.00 0.00 C ATOM 870 C SER A 445 -12.171 -3.199 -3.321 1.00 0.00 C ATOM 871 O SER A 445 -13.019 -3.469 -4.172 1.00 0.00 O ATOM 872 CB SER A 445 -10.032 -2.879 -4.579 1.00 0.00 C ATOM 873 OG SER A 445 -8.994 -3.517 -3.855 1.00 0.00 O ATOM 0 H SER A 445 -9.674 -2.422 -2.052 1.00 0.00 H new ATOM 0 HA SER A 445 -11.470 -1.346 -4.119 1.00 0.00 H new ATOM 0 HB2 SER A 445 -10.542 -3.608 -5.209 1.00 0.00 H new ATOM 0 HB3 SER A 445 -9.607 -2.126 -5.243 1.00 0.00 H new ATOM 0 HG SER A 445 -9.383 -4.116 -3.185 1.00 0.00 H new ATOM 879 N LEU A 446 -12.184 -3.728 -2.100 1.00 0.00 N ATOM 880 CA LEU A 446 -13.219 -4.672 -1.689 1.00 0.00 C ATOM 881 C LEU A 446 -14.191 -4.022 -0.711 1.00 0.00 C ATOM 882 O LEU A 446 -15.405 -4.008 -1.005 1.00 0.00 O ATOM 883 CB LEU A 446 -12.587 -5.912 -1.051 1.00 0.00 C ATOM 884 CG LEU A 446 -11.398 -6.504 -1.810 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.971 -7.824 -1.188 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.742 -6.694 -3.280 1.00 0.00 C ATOM 887 OXT LEU A 446 -13.730 -3.532 0.342 1.00 0.00 O ATOM 0 H LEU A 446 -11.492 -3.520 -1.380 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.773 -4.973 -2.578 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -12.262 -5.656 -0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -13.354 -6.681 -0.953 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.565 -5.805 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -10.124 -8.230 -1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.681 -7.660 -0.150 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.801 -8.530 -1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.884 -7.116 -3.803 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.591 -7.372 -3.370 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.998 -5.731 -3.721 1.00 0.00 H new