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= -0.101 USER MOD Set 1.2: A 425 CYS SG : rot -160:sc= -1.81 USER MOD Set 1.3: A 440 HIS : no HE2:sc= -3.7 X(o=-9.5,f=-9.2) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -3.89 K(o=-9.5,f=-17!) USER MOD Single : A 419 CYS SG : rot -27:sc= 0.00254 USER MOD Single : A 421 ASN : amide:sc= -0.283 X(o=-0.28,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+ 180:sc= 0 (180deg=0) USER MOD Single : A 435 GLN : amide:sc= 0 X(o=0,f=-0.029) 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 9.303 2.197 -2.665 1.00 0.00 N ATOM 459 CA CYS A 419 8.307 2.685 -1.720 1.00 0.00 C ATOM 460 C CYS A 419 6.931 2.755 -2.374 1.00 0.00 C ATOM 461 O CYS A 419 6.818 2.820 -3.598 1.00 0.00 O ATOM 462 CB CYS A 419 8.704 4.063 -1.188 1.00 0.00 C ATOM 463 SG CYS A 419 9.279 5.211 -2.462 1.00 0.00 S ATOM 0 HA CYS A 419 8.260 1.985 -0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 419 7.848 4.504 -0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.491 3.940 -0.444 1.00 0.00 H new ATOM 0 HG CYS A 419 9.788 4.540 -3.453 1.00 0.00 H new ATOM 469 N PHE A 420 5.889 2.737 -1.550 1.00 0.00 N ATOM 470 CA PHE A 420 4.521 2.795 -2.050 1.00 0.00 C ATOM 471 C PHE A 420 3.735 3.905 -1.360 1.00 0.00 C ATOM 472 O PHE A 420 4.028 4.271 -0.222 1.00 0.00 O ATOM 473 CB PHE A 420 3.823 1.451 -1.836 1.00 0.00 C ATOM 474 CG PHE A 420 4.517 0.298 -2.503 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.468 0.145 -3.878 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.219 -0.633 -1.753 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.105 -0.916 -4.495 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.859 -1.696 -2.365 1.00 0.00 C ATOM 479 CZ PHE A 420 5.801 -1.837 -3.738 1.00 0.00 C ATOM 0 H PHE A 420 5.966 2.683 -0.534 1.00 0.00 H new ATOM 0 HA PHE A 420 4.559 3.013 -3.117 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.755 1.253 -0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.803 1.517 -2.214 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.926 0.863 -4.476 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.267 -0.527 -0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.058 -1.024 -5.569 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.403 -2.415 -1.770 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.299 -2.666 -4.218 1.00 0.00 H new ATOM 489 N ASN A 421 2.736 4.435 -2.056 1.00 0.00 N ATOM 490 CA ASN A 421 1.906 5.502 -1.510 1.00 0.00 C ATOM 491 C ASN A 421 0.439 5.296 -1.882 1.00 0.00 C ATOM 492 O ASN A 421 0.079 5.318 -3.059 1.00 0.00 O ATOM 493 CB ASN A 421 2.388 6.863 -2.020 1.00 0.00 C ATOM 494 CG ASN A 421 2.499 7.889 -0.909 1.00 0.00 C ATOM 495 OD1 ASN A 421 3.448 8.672 -0.862 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.524 7.891 -0.005 1.00 0.00 N ATOM 0 H ASN A 421 2.481 4.143 -3.000 1.00 0.00 H new ATOM 0 HA ASN A 421 1.993 5.477 -0.424 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.359 6.745 -2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 421 1.698 7.228 -2.781 1.00 0.00 H new ATOM 0 HD21 ASN A 421 1.544 8.559 0.765 1.00 0.00 H new ATOM 0 HD22 ASN A 421 0.756 7.224 -0.082 1.00 0.00 H new ATOM 503 N CYS A 422 -0.401 5.096 -0.872 1.00 0.00 N ATOM 504 CA CYS A 422 -1.826 4.886 -1.097 1.00 0.00 C ATOM 505 C CYS A 422 -2.553 6.220 -1.270 1.00 0.00 C ATOM 506 O CYS A 422 -2.658 6.998 -0.326 1.00 0.00 O ATOM 507 CB CYS A 422 -2.439 4.115 0.076 1.00 0.00 C ATOM 508 SG CYS A 422 -4.194 3.726 -0.131 1.00 0.00 S ATOM 0 H CYS A 422 -0.120 5.075 0.108 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.941 4.304 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.886 3.186 0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.313 4.700 0.987 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.543 2.821 0.734 1.00 0.00 H new ATOM 513 N PRO A 423 -3.071 6.504 -2.480 1.00 0.00 N ATOM 514 CA PRO A 423 -3.792 7.749 -2.755 1.00 0.00 C ATOM 515 C PRO A 423 -5.191 7.755 -2.146 1.00 0.00 C ATOM 516 O PRO A 423 -5.903 8.757 -2.213 1.00 0.00 O ATOM 517 CB PRO A 423 -3.879 7.798 -4.290 1.00 0.00 C ATOM 518 CG PRO A 423 -3.057 6.653 -4.789 1.00 0.00 C ATOM 519 CD PRO A 423 -3.004 5.652 -3.671 1.00 0.00 C ATOM 0 HA PRO A 423 -3.283 8.610 -2.321 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.913 7.711 -4.625 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.499 8.746 -4.672 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -3.503 6.215 -5.682 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -2.055 6.984 -5.062 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.836 4.950 -3.715 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.088 5.062 -3.697 1.00 0.00 H new ATOM 527 N ILE A 424 -5.581 6.630 -1.556 1.00 0.00 N ATOM 528 CA ILE A 424 -6.894 6.504 -0.942 1.00 0.00 C ATOM 529 C ILE A 424 -6.837 6.795 0.556 1.00 0.00 C ATOM 530 O ILE A 424 -7.816 7.254 1.145 1.00 0.00 O ATOM 531 CB ILE A 424 -7.469 5.091 -1.166 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.716 4.849 -2.657 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.752 4.901 -0.373 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.692 3.386 -3.044 1.00 0.00 C ATOM 0 H ILE A 424 -5.004 5.792 -1.491 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.545 7.238 -1.417 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.741 4.361 -0.812 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.682 5.273 -2.930 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -6.960 5.381 -3.233 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.141 3.897 -0.545 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.546 5.033 0.689 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.490 5.636 -0.694 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.874 3.290 -4.114 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.718 2.962 -2.802 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -8.467 2.852 -2.495 1.00 0.00 H new ATOM 546 N CYS A 425 -5.694 6.512 1.171 1.00 0.00 N ATOM 547 CA CYS A 425 -5.524 6.731 2.603 1.00 0.00 C ATOM 548 C CYS A 425 -4.326 7.634 2.904 1.00 0.00 C ATOM 549 O CYS A 425 -4.148 8.080 4.037 1.00 0.00 O ATOM 550 CB CYS A 425 -5.363 5.390 3.316 1.00 0.00 C ATOM 551 SG CYS A 425 -6.691 4.221 2.962 1.00 0.00 S ATOM 0 H CYS A 425 -4.873 6.131 0.701 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.416 7.237 2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.411 4.945 3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.319 5.563 4.391 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.724 3.308 3.887 1.00 0.00 H new ATOM 556 N ASP A 426 -3.506 7.901 1.889 1.00 0.00 N ATOM 557 CA ASP A 426 -2.331 8.749 2.058 1.00 0.00 C ATOM 558 C ASP A 426 -1.322 8.097 3.000 1.00 0.00 C ATOM 559 O ASP A 426 -0.746 8.756 3.865 1.00 0.00 O ATOM 560 CB ASP A 426 -2.740 10.127 2.590 1.00 0.00 C ATOM 561 CG ASP A 426 -2.752 11.184 1.503 1.00 0.00 C ATOM 562 OD1 ASP A 426 -1.907 11.104 0.587 1.00 0.00 O ATOM 563 OD2 ASP A 426 -3.605 12.094 1.570 1.00 0.00 O ATOM 0 H ASP A 426 -3.635 7.542 0.943 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.859 8.875 1.084 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.731 10.061 3.040 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.051 10.428 3.379 1.00 0.00 H new ATOM 568 N LYS A 427 -1.113 6.796 2.824 1.00 0.00 N ATOM 569 CA LYS A 427 -0.174 6.053 3.657 1.00 0.00 C ATOM 570 C LYS A 427 0.999 5.536 2.829 1.00 0.00 C ATOM 571 O LYS A 427 0.842 5.194 1.658 1.00 0.00 O ATOM 572 CB LYS A 427 -0.882 4.884 4.342 1.00 0.00 C ATOM 573 CG LYS A 427 -0.029 4.182 5.385 1.00 0.00 C ATOM 574 CD LYS A 427 -0.426 4.584 6.796 1.00 0.00 C ATOM 575 CE LYS A 427 0.135 3.621 7.829 1.00 0.00 C ATOM 576 NZ LYS A 427 1.469 4.056 8.327 1.00 0.00 N ATOM 0 H LYS A 427 -1.581 6.235 2.112 1.00 0.00 H new ATOM 0 HA LYS A 427 0.212 6.732 4.417 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.793 5.249 4.816 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -1.185 4.160 3.585 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -0.130 3.103 5.272 1.00 0.00 H new ATOM 0 HG3 LYS A 427 1.021 4.423 5.219 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -0.066 5.592 7.003 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -1.513 4.612 6.875 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -0.558 3.544 8.667 1.00 0.00 H new ATOM 0 HE3 LYS A 427 0.218 2.626 7.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 1.817 3.373 9.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 2.137 4.106 7.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 1.386 4.994 8.768 1.00 0.00 H new ATOM 590 N ILE A 428 2.172 5.481 3.449 1.00 0.00 N ATOM 591 CA ILE A 428 3.372 5.002 2.773 1.00 0.00 C ATOM 592 C ILE A 428 3.717 3.584 3.215 1.00 0.00 C ATOM 593 O ILE A 428 3.589 3.243 4.392 1.00 0.00 O ATOM 594 CB ILE A 428 4.577 5.924 3.046 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.204 7.383 2.773 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.770 5.509 2.196 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.628 8.332 3.873 1.00 0.00 C ATOM 0 H ILE A 428 2.318 5.762 4.419 1.00 0.00 H new ATOM 0 HA ILE A 428 3.159 5.006 1.704 1.00 0.00 H new ATOM 0 HB ILE A 428 4.855 5.829 4.096 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.663 7.698 1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.125 7.454 2.639 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.611 6.171 2.402 1.00 0.00 H new ATOM 0 HG22 ILE A 428 6.048 4.483 2.436 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.506 5.576 1.141 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.331 9.348 3.612 1.00 0.00 H new ATOM 0 HD12 ILE A 428 4.148 8.043 4.808 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.711 8.290 3.993 1.00 0.00 H new ATOM 609 N PHE A 429 4.151 2.759 2.268 1.00 0.00 N ATOM 610 CA PHE A 429 4.506 1.376 2.567 1.00 0.00 C ATOM 611 C PHE A 429 5.858 1.006 1.950 1.00 0.00 C ATOM 612 O PHE A 429 6.007 0.997 0.729 1.00 0.00 O ATOM 613 CB PHE A 429 3.423 0.428 2.045 1.00 0.00 C ATOM 614 CG PHE A 429 2.075 0.652 2.670 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.822 0.238 3.967 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.061 1.277 1.960 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.584 0.440 4.545 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.179 1.481 2.532 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.418 1.063 3.826 1.00 0.00 C ATOM 0 H PHE A 429 4.265 3.023 1.289 1.00 0.00 H new ATOM 0 HA PHE A 429 4.584 1.276 3.650 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.338 0.547 0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.733 -0.601 2.229 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.602 -0.249 4.533 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.243 1.608 0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.399 0.112 5.557 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.961 1.967 1.968 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.387 1.223 4.276 1.00 0.00 H new ATOM 629 N PRO A 430 6.863 0.689 2.790 1.00 0.00 N ATOM 630 CA PRO A 430 8.200 0.309 2.315 1.00 0.00 C ATOM 631 C PRO A 430 8.151 -0.861 1.336 1.00 0.00 C ATOM 632 O PRO A 430 7.190 -1.629 1.324 1.00 0.00 O ATOM 633 CB PRO A 430 8.939 -0.093 3.594 1.00 0.00 C ATOM 634 CG PRO A 430 8.215 0.609 4.690 1.00 0.00 C ATOM 635 CD PRO A 430 6.777 0.668 4.262 1.00 0.00 C ATOM 0 HA PRO A 430 8.684 1.120 1.770 1.00 0.00 H new ATOM 0 HB2 PRO A 430 8.922 -1.173 3.737 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.986 0.207 3.556 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.320 0.073 5.633 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.618 1.610 4.846 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.215 -0.194 4.620 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.278 1.557 4.649 1.00 0.00 H new ATOM 643 N ALA A 431 9.190 -0.991 0.514 1.00 0.00 N ATOM 644 CA ALA A 431 9.255 -2.068 -0.470 1.00 0.00 C ATOM 645 C ALA A 431 9.053 -3.429 0.189 1.00 0.00 C ATOM 646 O ALA A 431 8.476 -4.338 -0.407 1.00 0.00 O ATOM 647 CB ALA A 431 10.586 -2.031 -1.207 1.00 0.00 C ATOM 0 H ALA A 431 9.996 -0.366 0.510 1.00 0.00 H new ATOM 0 HA ALA A 431 8.449 -1.917 -1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.620 -2.840 -1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.692 -1.075 -1.719 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.401 -2.152 -0.493 1.00 0.00 H new ATOM 653 N THR A 432 9.519 -3.558 1.427 1.00 0.00 N ATOM 654 CA THR A 432 9.373 -4.806 2.168 1.00 0.00 C ATOM 655 C THR A 432 7.932 -4.987 2.627 1.00 0.00 C ATOM 656 O THR A 432 7.488 -6.106 2.886 1.00 0.00 O ATOM 657 CB THR A 432 10.315 -4.824 3.374 1.00 0.00 C ATOM 658 OG1 THR A 432 10.286 -3.581 4.052 1.00 0.00 O ATOM 659 CG2 THR A 432 11.754 -5.113 3.006 1.00 0.00 C ATOM 0 H THR A 432 9.999 -2.817 1.937 1.00 0.00 H new ATOM 0 HA THR A 432 9.635 -5.631 1.506 1.00 0.00 H new ATOM 0 HB THR A 432 9.952 -5.630 4.011 1.00 0.00 H new ATOM 0 HG1 THR A 432 10.893 -3.613 4.821 1.00 0.00 H new ATOM 0 HG21 THR A 432 12.367 -5.111 3.907 1.00 0.00 H new ATOM 0 HG22 THR A 432 11.818 -6.089 2.526 1.00 0.00 H new ATOM 0 HG23 THR A 432 12.115 -4.347 2.320 1.00 0.00 H new ATOM 667 N GLU A 433 7.202 -3.878 2.716 1.00 0.00 N ATOM 668 CA GLU A 433 5.808 -3.914 3.131 1.00 0.00 C ATOM 669 C GLU A 433 4.881 -4.031 1.924 1.00 0.00 C ATOM 670 O GLU A 433 3.678 -3.790 2.030 1.00 0.00 O ATOM 671 CB GLU A 433 5.461 -2.662 3.937 1.00 0.00 C ATOM 672 CG GLU A 433 5.895 -2.733 5.392 1.00 0.00 C ATOM 673 CD GLU A 433 7.367 -3.065 5.545 1.00 0.00 C ATOM 674 OE1 GLU A 433 7.747 -4.222 5.268 1.00 0.00 O ATOM 675 OE2 GLU A 433 8.140 -2.166 5.941 1.00 0.00 O ATOM 0 H GLU A 433 7.555 -2.945 2.506 1.00 0.00 H new ATOM 0 HA GLU A 433 5.666 -4.793 3.760 1.00 0.00 H new ATOM 0 HB2 GLU A 433 5.931 -1.797 3.469 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.384 -2.501 3.896 1.00 0.00 H new ATOM 0 HG2 GLU A 433 5.689 -1.778 5.876 1.00 0.00 H new ATOM 0 HG3 GLU A 433 5.301 -3.487 5.908 1.00 0.00 H new ATOM 682 N LYS A 434 5.444 -4.405 0.774 1.00 0.00 N ATOM 683 CA LYS A 434 4.659 -4.555 -0.446 1.00 0.00 C ATOM 684 C LYS A 434 3.498 -5.512 -0.212 1.00 0.00 C ATOM 685 O LYS A 434 2.404 -5.322 -0.745 1.00 0.00 O ATOM 686 CB LYS A 434 5.540 -5.070 -1.586 1.00 0.00 C ATOM 687 CG LYS A 434 4.819 -5.148 -2.922 1.00 0.00 C ATOM 688 CD LYS A 434 5.521 -6.099 -3.878 1.00 0.00 C ATOM 689 CE LYS A 434 6.922 -5.616 -4.215 1.00 0.00 C ATOM 690 NZ LYS A 434 7.293 -5.927 -5.623 1.00 0.00 N ATOM 0 H LYS A 434 6.438 -4.608 0.665 1.00 0.00 H new ATOM 0 HA LYS A 434 4.261 -3.579 -0.723 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.407 -4.417 -1.688 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.915 -6.060 -1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 434 3.793 -5.480 -2.764 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.767 -4.155 -3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 434 5.575 -7.092 -3.431 1.00 0.00 H new ATOM 0 HD3 LYS A 434 4.937 -6.193 -4.794 1.00 0.00 H new ATOM 0 HE2 LYS A 434 6.984 -4.540 -4.053 1.00 0.00 H new ATOM 0 HE3 LYS A 434 7.639 -6.082 -3.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 8.255 -5.581 -5.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 7.259 -6.956 -5.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 6.624 -5.461 -6.269 1.00 0.00 H new ATOM 704 N GLN A 435 3.742 -6.535 0.600 1.00 0.00 N ATOM 705 CA GLN A 435 2.713 -7.515 0.920 1.00 0.00 C ATOM 706 C GLN A 435 1.577 -6.842 1.681 1.00 0.00 C ATOM 707 O GLN A 435 0.402 -6.981 1.327 1.00 0.00 O ATOM 708 CB GLN A 435 3.305 -8.657 1.754 1.00 0.00 C ATOM 709 CG GLN A 435 4.725 -9.036 1.358 1.00 0.00 C ATOM 710 CD GLN A 435 5.060 -10.475 1.699 1.00 0.00 C ATOM 711 OE1 GLN A 435 4.722 -10.965 2.776 1.00 0.00 O ATOM 712 NE2 GLN A 435 5.730 -11.160 0.779 1.00 0.00 N ATOM 0 H GLN A 435 4.642 -6.706 1.048 1.00 0.00 H new ATOM 0 HA GLN A 435 2.322 -7.931 -0.008 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.296 -8.369 2.805 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.665 -9.534 1.658 1.00 0.00 H new ATOM 0 HG2 GLN A 435 4.853 -8.881 0.287 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.428 -8.374 1.863 1.00 0.00 H new ATOM 0 HE21 GLN A 435 5.990 -10.714 -0.100 1.00 0.00 H new ATOM 0 HE22 GLN A 435 5.984 -12.132 0.952 1.00 0.00 H new ATOM 721 N ILE A 436 1.940 -6.088 2.714 1.00 0.00 N ATOM 722 CA ILE A 436 0.961 -5.368 3.514 1.00 0.00 C ATOM 723 C ILE A 436 0.316 -4.269 2.682 1.00 0.00 C ATOM 724 O ILE A 436 -0.867 -3.966 2.840 1.00 0.00 O ATOM 725 CB ILE A 436 1.601 -4.742 4.768 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.405 -5.794 5.536 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.533 -4.130 5.660 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.085 -5.250 6.774 1.00 0.00 C ATOM 0 H ILE A 436 2.906 -5.961 3.015 1.00 0.00 H new ATOM 0 HA ILE A 436 0.207 -6.087 3.835 1.00 0.00 H new ATOM 0 HB ILE A 436 2.280 -3.950 4.453 1.00 0.00 H new ATOM 0 HG12 ILE A 436 1.740 -6.608 5.825 1.00 0.00 H new ATOM 0 HG13 ILE A 436 3.160 -6.218 4.873 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.002 -3.692 6.541 1.00 0.00 H new ATOM 0 HG22 ILE A 436 -0.000 -3.355 5.110 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.170 -4.904 5.970 1.00 0.00 H new ATOM 0 HD11 ILE A 436 3.636 -6.050 7.268 1.00 0.00 H new ATOM 0 HD12 ILE A 436 3.775 -4.455 6.491 1.00 0.00 H new ATOM 0 HD13 ILE A 436 2.334 -4.852 7.456 1.00 0.00 H new ATOM 740 N PHE A 437 1.105 -3.687 1.785 1.00 0.00 N ATOM 741 CA PHE A 437 0.615 -2.632 0.912 1.00 0.00 C ATOM 742 C PHE A 437 -0.442 -3.184 -0.035 1.00 0.00 C ATOM 743 O PHE A 437 -1.510 -2.597 -0.199 1.00 0.00 O ATOM 744 CB PHE A 437 1.767 -2.016 0.112 1.00 0.00 C ATOM 745 CG PHE A 437 1.310 -1.072 -0.962 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.338 -0.122 -0.695 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.846 -1.138 -2.238 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.091 0.745 -1.680 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.420 -0.273 -3.228 1.00 0.00 C ATOM 750 CZ PHE A 437 0.450 0.669 -2.947 1.00 0.00 C ATOM 0 H PHE A 437 2.086 -3.930 1.645 1.00 0.00 H new ATOM 0 HA PHE A 437 0.167 -1.854 1.529 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.430 -1.484 0.795 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.352 -2.816 -0.342 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.089 -0.059 0.295 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.605 -1.873 -2.461 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.849 1.482 -1.459 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.845 -0.334 -4.219 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.115 1.346 -3.719 1.00 0.00 H new ATOM 760 N GLU A 438 -0.142 -4.328 -0.648 1.00 0.00 N ATOM 761 CA GLU A 438 -1.074 -4.962 -1.570 1.00 0.00 C ATOM 762 C GLU A 438 -2.386 -5.260 -0.858 1.00 0.00 C ATOM 763 O GLU A 438 -3.466 -5.002 -1.388 1.00 0.00 O ATOM 764 CB GLU A 438 -0.475 -6.253 -2.134 1.00 0.00 C ATOM 765 CG GLU A 438 0.142 -6.084 -3.513 1.00 0.00 C ATOM 766 CD GLU A 438 -0.872 -6.248 -4.629 1.00 0.00 C ATOM 767 OE1 GLU A 438 -1.801 -5.417 -4.714 1.00 0.00 O ATOM 768 OE2 GLU A 438 -0.735 -7.205 -5.420 1.00 0.00 O ATOM 0 H GLU A 438 0.736 -4.831 -0.522 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.265 -4.280 -2.398 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.287 -6.621 -1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.254 -7.014 -2.184 1.00 0.00 H new ATOM 0 HG2 GLU A 438 0.599 -5.097 -3.584 1.00 0.00 H new ATOM 0 HG3 GLU A 438 0.940 -6.815 -3.642 1.00 0.00 H new ATOM 775 N ASP A 439 -2.282 -5.783 0.359 1.00 0.00 N ATOM 776 CA ASP A 439 -3.463 -6.088 1.154 1.00 0.00 C ATOM 777 C ASP A 439 -4.177 -4.797 1.542 1.00 0.00 C ATOM 778 O ASP A 439 -5.406 -4.740 1.586 1.00 0.00 O ATOM 779 CB ASP A 439 -3.075 -6.875 2.408 1.00 0.00 C ATOM 780 CG ASP A 439 -3.223 -8.372 2.219 1.00 0.00 C ATOM 781 OD1 ASP A 439 -2.729 -8.893 1.196 1.00 0.00 O ATOM 782 OD2 ASP A 439 -3.830 -9.025 3.093 1.00 0.00 O ATOM 0 H ASP A 439 -1.396 -6.003 0.814 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.138 -6.701 0.557 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.043 -6.645 2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -3.698 -6.553 3.243 1.00 0.00 H new ATOM 787 N HIS A 440 -3.389 -3.760 1.821 1.00 0.00 N ATOM 788 CA HIS A 440 -3.931 -2.462 2.204 1.00 0.00 C ATOM 789 C HIS A 440 -4.738 -1.850 1.063 1.00 0.00 C ATOM 790 O HIS A 440 -5.858 -1.381 1.267 1.00 0.00 O ATOM 791 CB HIS A 440 -2.797 -1.518 2.608 1.00 0.00 C ATOM 792 CG HIS A 440 -3.263 -0.149 3.001 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.839 0.146 4.216 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.223 1.019 2.311 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.124 1.455 4.227 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.768 2.029 3.096 1.00 0.00 N ATOM 0 H HIS A 440 -2.370 -3.796 1.788 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.597 -2.608 3.055 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.249 -1.958 3.441 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.097 -1.429 1.777 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -4.017 -0.514 4.973 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.831 1.144 1.313 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.585 1.972 5.055 1.00 0.00 H new ATOM 804 N VAL A 441 -4.169 -1.862 -0.139 1.00 0.00 N ATOM 805 CA VAL A 441 -4.852 -1.310 -1.305 1.00 0.00 C ATOM 806 C VAL A 441 -6.068 -2.157 -1.659 1.00 0.00 C ATOM 807 O VAL A 441 -7.080 -1.645 -2.137 1.00 0.00 O ATOM 808 CB VAL A 441 -3.930 -1.218 -2.541 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.412 -0.123 -3.478 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.485 -0.968 -2.136 1.00 0.00 C ATOM 0 H VAL A 441 -3.243 -2.245 -0.331 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.160 -0.300 -1.035 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.971 -2.174 -3.062 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.753 -0.069 -4.345 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.427 -0.346 -3.807 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.402 0.833 -2.955 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.862 -0.908 -3.028 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.419 -0.030 -1.584 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.137 -1.786 -1.505 1.00 0.00 H new ATOM 820 N PHE A 442 -5.961 -3.461 -1.416 1.00 0.00 N ATOM 821 CA PHE A 442 -7.050 -4.386 -1.703 1.00 0.00 C ATOM 822 C PHE A 442 -8.268 -4.068 -0.844 1.00 0.00 C ATOM 823 O PHE A 442 -9.400 -4.075 -1.328 1.00 0.00 O ATOM 824 CB PHE A 442 -6.599 -5.828 -1.460 1.00 0.00 C ATOM 825 CG PHE A 442 -6.268 -6.573 -2.722 1.00 0.00 C ATOM 826 CD1 PHE A 442 -5.233 -6.149 -3.542 1.00 0.00 C ATOM 827 CD2 PHE A 442 -6.990 -7.697 -3.089 1.00 0.00 C ATOM 828 CE1 PHE A 442 -4.928 -6.832 -4.704 1.00 0.00 C ATOM 829 CE2 PHE A 442 -6.690 -8.384 -4.249 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.656 -7.951 -5.057 1.00 0.00 C ATOM 0 H PHE A 442 -5.129 -3.900 -1.021 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.327 -4.273 -2.751 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.723 -5.822 -0.811 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.387 -6.362 -0.928 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -4.659 -5.276 -3.269 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -7.798 -8.040 -2.460 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -4.121 -6.491 -5.335 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -7.262 -9.258 -4.524 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.418 -8.487 -5.964 1.00 0.00 H new ATOM 840 N CYS A 443 -8.030 -3.782 0.434 1.00 0.00 N ATOM 841 CA CYS A 443 -9.112 -3.456 1.359 1.00 0.00 C ATOM 842 C CYS A 443 -9.952 -2.303 0.822 1.00 0.00 C ATOM 843 O CYS A 443 -11.151 -2.214 1.089 1.00 0.00 O ATOM 844 CB CYS A 443 -8.543 -3.086 2.731 1.00 0.00 C ATOM 845 SG CYS A 443 -9.708 -3.303 4.096 1.00 0.00 S ATOM 0 H CYS A 443 -7.100 -3.769 0.852 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.749 -4.335 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.659 -3.694 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.216 -2.046 2.708 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.135 -2.967 5.213 1.00 0.00 H new ATOM 851 N HIS A 444 -9.311 -1.424 0.062 1.00 0.00 N ATOM 852 CA HIS A 444 -9.988 -0.272 -0.520 1.00 0.00 C ATOM 853 C HIS A 444 -10.782 -0.672 -1.761 1.00 0.00 C ATOM 854 O HIS A 444 -11.735 0.005 -2.144 1.00 0.00 O ATOM 855 CB HIS A 444 -8.964 0.809 -0.869 1.00 0.00 C ATOM 856 CG HIS A 444 -7.960 1.036 0.217 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.258 0.970 1.559 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.634 1.316 0.142 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.132 1.208 2.243 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.117 1.422 1.430 1.00 0.00 N ATOM 0 H HIS A 444 -8.319 -1.488 -0.166 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.690 0.123 0.214 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.444 0.527 -1.784 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.486 1.743 -1.075 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.175 0.774 1.961 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.070 1.437 -0.771 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.064 1.223 3.321 1.00 0.00 H new ATOM 868 N SER A 445 -10.387 -1.780 -2.383 1.00 0.00 N ATOM 869 CA SER A 445 -11.067 -2.270 -3.577 1.00 0.00 C ATOM 870 C SER A 445 -12.144 -3.294 -3.218 1.00 0.00 C ATOM 871 O SER A 445 -13.008 -3.611 -4.037 1.00 0.00 O ATOM 872 CB SER A 445 -10.059 -2.890 -4.546 1.00 0.00 C ATOM 873 OG SER A 445 -10.356 -2.540 -5.886 1.00 0.00 O ATOM 0 H SER A 445 -9.600 -2.354 -2.080 1.00 0.00 H new ATOM 0 HA SER A 445 -11.550 -1.420 -4.059 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.053 -2.554 -4.294 1.00 0.00 H new ATOM 0 HB3 SER A 445 -10.068 -3.975 -4.440 1.00 0.00 H new ATOM 0 HG SER A 445 -9.696 -2.948 -6.485 1.00 0.00 H new ATOM 879 N LEU A 446 -12.093 -3.807 -1.990 1.00 0.00 N ATOM 880 CA LEU A 446 -13.069 -4.790 -1.530 1.00 0.00 C ATOM 881 C LEU A 446 -13.285 -4.677 -0.025 1.00 0.00 C ATOM 882 O LEU A 446 -12.304 -4.852 0.727 1.00 0.00 O ATOM 883 CB LEU A 446 -12.613 -6.207 -1.887 1.00 0.00 C ATOM 884 CG LEU A 446 -11.118 -6.475 -1.704 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.885 -7.902 -1.232 1.00 0.00 C ATOM 886 CD2 LEU A 446 -10.368 -6.214 -3.001 1.00 0.00 C ATOM 887 OXT LEU A 446 -14.434 -4.416 0.389 1.00 0.00 O ATOM 0 H LEU A 446 -11.387 -3.558 -1.297 1.00 0.00 H new ATOM 0 HA LEU A 446 -14.014 -4.586 -2.033 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -13.171 -6.916 -1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -12.877 -6.406 -2.926 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.737 -5.795 -0.942 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.816 -8.074 -1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -11.391 -8.057 -0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.281 -8.599 -1.971 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -9.306 -6.410 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -10.752 -6.870 -3.782 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -10.507 -5.175 -3.299 1.00 0.00 H new