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 159:sc= -0.227 USER MOD Set 1.2: A 425 CYS SG : rot 108:sc= -1.4! USER MOD Set 1.3: A 440 HIS :FLIP no HD1:sc= -3.14 F(o=-9.7,f=-8.9) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -4.14! C(o=-8.9!,f=-17!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.0779 X(o=-0.078,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 15:sc= 0.404 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.237 2.287 -2.711 1.00 0.00 N ATOM 459 CA CYS A 419 8.264 2.796 -1.752 1.00 0.00 C ATOM 460 C CYS A 419 6.872 2.846 -2.374 1.00 0.00 C ATOM 461 O CYS A 419 6.725 2.766 -3.593 1.00 0.00 O ATOM 462 CB CYS A 419 8.673 4.189 -1.262 1.00 0.00 C ATOM 463 SG CYS A 419 8.617 5.471 -2.537 1.00 0.00 S ATOM 0 HA CYS A 419 8.239 2.118 -0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.017 4.480 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.684 4.137 -0.859 1.00 0.00 H new ATOM 0 HG CYS A 419 8.977 6.610 -2.024 1.00 0.00 H new ATOM 469 N PHE A 420 5.855 2.978 -1.531 1.00 0.00 N ATOM 470 CA PHE A 420 4.477 3.037 -2.006 1.00 0.00 C ATOM 471 C PHE A 420 3.693 4.120 -1.273 1.00 0.00 C ATOM 472 O PHE A 420 3.991 4.447 -0.124 1.00 0.00 O ATOM 473 CB PHE A 420 3.793 1.682 -1.815 1.00 0.00 C ATOM 474 CG PHE A 420 4.472 0.557 -2.543 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.432 0.484 -3.926 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.150 -0.430 -1.843 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.055 -0.550 -4.597 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.775 -1.466 -2.509 1.00 0.00 C ATOM 479 CZ PHE A 420 5.727 -1.527 -3.888 1.00 0.00 C ATOM 0 H PHE A 420 5.957 3.046 -0.518 1.00 0.00 H new ATOM 0 HA PHE A 420 4.496 3.283 -3.068 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.761 1.448 -0.751 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.761 1.754 -2.157 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.908 1.244 -4.486 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.190 -0.388 -0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.017 -0.595 -5.675 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.301 -2.228 -1.952 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.214 -2.337 -4.411 1.00 0.00 H new ATOM 489 N ASN A 421 2.689 4.673 -1.945 1.00 0.00 N ATOM 490 CA ASN A 421 1.859 5.719 -1.359 1.00 0.00 C ATOM 491 C ASN A 421 0.394 5.521 -1.734 1.00 0.00 C ATOM 492 O ASN A 421 0.019 5.651 -2.899 1.00 0.00 O ATOM 493 CB ASN A 421 2.338 7.098 -1.819 1.00 0.00 C ATOM 494 CG ASN A 421 2.467 8.078 -0.670 1.00 0.00 C ATOM 495 OD1 ASN A 421 3.468 8.784 -0.550 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.450 8.126 0.183 1.00 0.00 N ATOM 0 H ASN A 421 2.430 4.414 -2.897 1.00 0.00 H new ATOM 0 HA ASN A 421 1.949 5.657 -0.274 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.302 6.997 -2.317 1.00 0.00 H new ATOM 0 HB3 ASN A 421 1.639 7.495 -2.555 1.00 0.00 H new ATOM 0 HD21 ASN A 421 1.479 8.767 0.976 1.00 0.00 H new ATOM 0 HD22 ASN A 421 0.640 7.522 0.045 1.00 0.00 H new ATOM 503 N CYS A 422 -0.431 5.206 -0.741 1.00 0.00 N ATOM 504 CA CYS A 422 -1.855 4.991 -0.971 1.00 0.00 C ATOM 505 C CYS A 422 -2.593 6.320 -1.112 1.00 0.00 C ATOM 506 O CYS A 422 -2.703 7.078 -0.150 1.00 0.00 O ATOM 507 CB CYS A 422 -2.464 4.182 0.178 1.00 0.00 C ATOM 508 SG CYS A 422 -4.214 3.781 -0.049 1.00 0.00 S ATOM 0 H CYS A 422 -0.138 5.094 0.230 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.964 4.433 -1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.902 3.255 0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.348 4.743 1.105 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.528 2.767 0.701 1.00 0.00 H new ATOM 513 N PRO A 423 -3.117 6.624 -2.314 1.00 0.00 N ATOM 514 CA PRO A 423 -3.851 7.867 -2.558 1.00 0.00 C ATOM 515 C PRO A 423 -5.264 7.831 -1.982 1.00 0.00 C ATOM 516 O PRO A 423 -6.002 8.812 -2.061 1.00 0.00 O ATOM 517 CB PRO A 423 -3.895 7.951 -4.081 1.00 0.00 C ATOM 518 CG PRO A 423 -3.875 6.531 -4.533 1.00 0.00 C ATOM 519 CD PRO A 423 -3.043 5.781 -3.525 1.00 0.00 C ATOM 0 HA PRO A 423 -3.376 8.725 -2.082 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.793 8.464 -4.425 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.042 8.505 -4.473 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.885 6.124 -4.584 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.447 6.446 -5.532 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.439 4.782 -3.342 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.015 5.659 -3.866 1.00 0.00 H new ATOM 527 N ILE A 424 -5.633 6.692 -1.405 1.00 0.00 N ATOM 528 CA ILE A 424 -6.953 6.524 -0.818 1.00 0.00 C ATOM 529 C ILE A 424 -6.924 6.790 0.686 1.00 0.00 C ATOM 530 O ILE A 424 -7.915 7.233 1.266 1.00 0.00 O ATOM 531 CB ILE A 424 -7.491 5.101 -1.075 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.705 4.877 -2.574 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.783 4.869 -0.309 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.477 3.447 -3.009 1.00 0.00 C ATOM 0 H ILE A 424 -5.033 5.871 -1.332 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.615 7.249 -1.293 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.752 4.383 -0.719 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.722 5.170 -2.836 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.032 5.529 -3.130 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.145 3.860 -0.504 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.599 4.989 0.759 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.532 5.592 -0.632 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.646 3.362 -4.082 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.452 3.156 -2.779 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -8.168 2.791 -2.480 1.00 0.00 H new ATOM 546 N CYS A 425 -5.787 6.507 1.313 1.00 0.00 N ATOM 547 CA CYS A 425 -5.638 6.705 2.752 1.00 0.00 C ATOM 548 C CYS A 425 -4.454 7.616 3.080 1.00 0.00 C ATOM 549 O CYS A 425 -4.296 8.046 4.223 1.00 0.00 O ATOM 550 CB CYS A 425 -5.465 5.356 3.446 1.00 0.00 C ATOM 551 SG CYS A 425 -6.751 4.159 3.029 1.00 0.00 S ATOM 0 H CYS A 425 -4.956 6.140 0.849 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.542 7.193 3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.493 4.941 3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.460 5.510 4.525 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.252 3.235 2.264 1.00 0.00 H new ATOM 556 N ASP A 426 -3.623 7.904 2.081 1.00 0.00 N ATOM 557 CA ASP A 426 -2.457 8.760 2.279 1.00 0.00 C ATOM 558 C ASP A 426 -1.442 8.088 3.197 1.00 0.00 C ATOM 559 O ASP A 426 -0.839 8.734 4.054 1.00 0.00 O ATOM 560 CB ASP A 426 -2.879 10.111 2.863 1.00 0.00 C ATOM 561 CG ASP A 426 -2.096 11.266 2.268 1.00 0.00 C ATOM 562 OD1 ASP A 426 -0.948 11.491 2.701 1.00 0.00 O ATOM 563 OD2 ASP A 426 -2.633 11.945 1.367 1.00 0.00 O ATOM 0 H ASP A 426 -3.735 7.558 1.128 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.989 8.926 1.308 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.943 10.266 2.683 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.737 10.097 3.944 1.00 0.00 H new ATOM 568 N LYS A 427 -1.259 6.784 3.010 1.00 0.00 N ATOM 569 CA LYS A 427 -0.318 6.018 3.820 1.00 0.00 C ATOM 570 C LYS A 427 0.834 5.498 2.967 1.00 0.00 C ATOM 571 O LYS A 427 0.635 5.077 1.827 1.00 0.00 O ATOM 572 CB LYS A 427 -1.035 4.850 4.500 1.00 0.00 C ATOM 573 CG LYS A 427 -0.558 4.585 5.919 1.00 0.00 C ATOM 574 CD LYS A 427 -1.725 4.408 6.876 1.00 0.00 C ATOM 575 CE LYS A 427 -2.047 5.700 7.609 1.00 0.00 C ATOM 576 NZ LYS A 427 -2.433 5.454 9.026 1.00 0.00 N ATOM 0 H LYS A 427 -1.750 6.236 2.304 1.00 0.00 H new ATOM 0 HA LYS A 427 0.091 6.679 4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -2.106 5.053 4.518 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.891 3.949 3.903 1.00 0.00 H new ATOM 0 HG2 LYS A 427 0.064 3.690 5.933 1.00 0.00 H new ATOM 0 HG3 LYS A 427 0.066 5.413 6.254 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -2.603 4.074 6.323 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -1.488 3.628 7.599 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -1.180 6.360 7.578 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -2.859 6.216 7.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -2.645 6.360 9.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -3.275 4.845 9.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -1.649 4.985 9.523 1.00 0.00 H new ATOM 590 N ILE A 428 2.040 5.528 3.526 1.00 0.00 N ATOM 591 CA ILE A 428 3.223 5.058 2.817 1.00 0.00 C ATOM 592 C ILE A 428 3.574 3.630 3.220 1.00 0.00 C ATOM 593 O ILE A 428 3.369 3.231 4.367 1.00 0.00 O ATOM 594 CB ILE A 428 4.437 5.969 3.083 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.060 7.435 2.853 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.606 5.571 2.194 1.00 0.00 C ATOM 597 CD1 ILE A 428 3.736 8.182 4.129 1.00 0.00 C ATOM 0 H ILE A 428 2.223 5.873 4.468 1.00 0.00 H new ATOM 0 HA ILE A 428 2.986 5.084 1.753 1.00 0.00 H new ATOM 0 HB ILE A 428 4.742 5.849 4.123 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.883 7.938 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.199 7.480 2.186 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.455 6.225 2.395 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.886 4.538 2.402 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.316 5.665 1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 428 3.478 9.214 3.891 1.00 0.00 H new ATOM 0 HD12 ILE A 428 2.893 7.703 4.627 1.00 0.00 H new ATOM 0 HD13 ILE A 428 4.603 8.168 4.789 1.00 0.00 H new ATOM 609 N PHE A 429 4.102 2.863 2.271 1.00 0.00 N ATOM 610 CA PHE A 429 4.479 1.478 2.531 1.00 0.00 C ATOM 611 C PHE A 429 5.822 1.144 1.878 1.00 0.00 C ATOM 612 O PHE A 429 5.947 1.172 0.654 1.00 0.00 O ATOM 613 CB PHE A 429 3.396 0.529 2.013 1.00 0.00 C ATOM 614 CG PHE A 429 2.049 0.752 2.641 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.799 0.332 3.938 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.033 1.380 1.936 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.561 0.534 4.519 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.205 1.584 2.512 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.442 1.160 3.805 1.00 0.00 C ATOM 0 H PHE A 429 4.278 3.177 1.317 1.00 0.00 H new ATOM 0 HA PHE A 429 4.580 1.351 3.609 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.308 0.647 0.933 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.708 -0.499 2.197 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.580 -0.158 4.501 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.212 1.713 0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.378 0.203 5.531 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.987 2.075 1.952 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.410 1.318 4.257 1.00 0.00 H new ATOM 629 N PRO A 430 6.848 0.820 2.687 1.00 0.00 N ATOM 630 CA PRO A 430 8.182 0.477 2.176 1.00 0.00 C ATOM 631 C PRO A 430 8.137 -0.659 1.159 1.00 0.00 C ATOM 632 O PRO A 430 7.193 -1.447 1.138 1.00 0.00 O ATOM 633 CB PRO A 430 8.950 0.043 3.428 1.00 0.00 C ATOM 634 CG PRO A 430 8.240 0.704 4.558 1.00 0.00 C ATOM 635 CD PRO A 430 6.792 0.758 4.160 1.00 0.00 C ATOM 0 HA PRO A 430 8.641 1.314 1.651 1.00 0.00 H new ATOM 0 HB2 PRO A 430 8.946 -1.041 3.538 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.993 0.355 3.380 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.370 0.142 5.483 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.634 1.705 4.735 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.247 -0.120 4.505 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.291 1.630 4.581 1.00 0.00 H new ATOM 643 N ALA A 431 9.163 -0.737 0.314 1.00 0.00 N ATOM 644 CA ALA A 431 9.235 -1.778 -0.707 1.00 0.00 C ATOM 645 C ALA A 431 9.079 -3.164 -0.091 1.00 0.00 C ATOM 646 O ALA A 431 8.513 -4.068 -0.706 1.00 0.00 O ATOM 647 CB ALA A 431 10.549 -1.680 -1.467 1.00 0.00 C ATOM 0 H ALA A 431 9.954 -0.093 0.317 1.00 0.00 H new ATOM 0 HA ALA A 431 8.412 -1.626 -1.405 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.590 -2.462 -2.225 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.619 -0.704 -1.948 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.381 -1.804 -0.773 1.00 0.00 H new ATOM 653 N THR A 432 9.575 -3.323 1.132 1.00 0.00 N ATOM 654 CA THR A 432 9.476 -4.598 1.835 1.00 0.00 C ATOM 655 C THR A 432 8.055 -4.820 2.340 1.00 0.00 C ATOM 656 O THR A 432 7.642 -5.953 2.583 1.00 0.00 O ATOM 657 CB THR A 432 10.460 -4.640 3.005 1.00 0.00 C ATOM 658 OG1 THR A 432 10.279 -5.818 3.770 1.00 0.00 O ATOM 659 CG2 THR A 432 10.329 -3.459 3.942 1.00 0.00 C ATOM 0 H THR A 432 10.048 -2.587 1.656 1.00 0.00 H new ATOM 0 HA THR A 432 9.727 -5.395 1.136 1.00 0.00 H new ATOM 0 HB THR A 432 11.450 -4.612 2.550 1.00 0.00 H new ATOM 0 HG1 THR A 432 10.918 -5.827 4.513 1.00 0.00 H new ATOM 0 HG21 THR A 432 11.056 -3.552 4.749 1.00 0.00 H new ATOM 0 HG22 THR A 432 10.513 -2.536 3.392 1.00 0.00 H new ATOM 0 HG23 THR A 432 9.323 -3.437 4.361 1.00 0.00 H new ATOM 667 N GLU A 433 7.306 -3.729 2.482 1.00 0.00 N ATOM 668 CA GLU A 433 5.927 -3.806 2.943 1.00 0.00 C ATOM 669 C GLU A 433 4.966 -3.922 1.762 1.00 0.00 C ATOM 670 O GLU A 433 3.763 -3.707 1.909 1.00 0.00 O ATOM 671 CB GLU A 433 5.577 -2.575 3.782 1.00 0.00 C ATOM 672 CG GLU A 433 6.255 -2.554 5.142 1.00 0.00 C ATOM 673 CD GLU A 433 5.363 -1.985 6.229 1.00 0.00 C ATOM 674 OE1 GLU A 433 4.576 -2.758 6.814 1.00 0.00 O ATOM 675 OE2 GLU A 433 5.452 -0.768 6.494 1.00 0.00 O ATOM 0 H GLU A 433 7.633 -2.783 2.284 1.00 0.00 H new ATOM 0 HA GLU A 433 5.825 -4.698 3.561 1.00 0.00 H new ATOM 0 HB2 GLU A 433 5.859 -1.678 3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.497 -2.537 3.923 1.00 0.00 H new ATOM 0 HG2 GLU A 433 6.550 -3.568 5.413 1.00 0.00 H new ATOM 0 HG3 GLU A 433 7.168 -1.962 5.080 1.00 0.00 H new ATOM 682 N LYS A 434 5.500 -4.269 0.591 1.00 0.00 N ATOM 683 CA LYS A 434 4.684 -4.418 -0.608 1.00 0.00 C ATOM 684 C LYS A 434 3.547 -5.400 -0.358 1.00 0.00 C ATOM 685 O LYS A 434 2.441 -5.228 -0.867 1.00 0.00 O ATOM 686 CB LYS A 434 5.541 -4.897 -1.781 1.00 0.00 C ATOM 687 CG LYS A 434 4.810 -4.880 -3.113 1.00 0.00 C ATOM 688 CD LYS A 434 5.516 -5.743 -4.147 1.00 0.00 C ATOM 689 CE LYS A 434 5.483 -5.102 -5.524 1.00 0.00 C ATOM 690 NZ LYS A 434 6.312 -5.852 -6.507 1.00 0.00 N ATOM 0 H LYS A 434 6.494 -4.451 0.450 1.00 0.00 H new ATOM 0 HA LYS A 434 4.260 -3.446 -0.858 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.427 -4.267 -1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.886 -5.911 -1.578 1.00 0.00 H new ATOM 0 HG2 LYS A 434 3.790 -5.238 -2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.741 -3.855 -3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.551 -5.903 -3.844 1.00 0.00 H new ATOM 0 HD3 LYS A 434 5.041 -6.723 -4.189 1.00 0.00 H new ATOM 0 HE2 LYS A 434 4.453 -5.056 -5.878 1.00 0.00 H new ATOM 0 HE3 LYS A 434 5.842 -4.075 -5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 6.262 -5.382 -7.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 7.300 -5.874 -6.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 5.954 -6.825 -6.593 1.00 0.00 H new ATOM 704 N GLN A 435 3.828 -6.425 0.438 1.00 0.00 N ATOM 705 CA GLN A 435 2.825 -7.430 0.768 1.00 0.00 C ATOM 706 C GLN A 435 1.691 -6.788 1.561 1.00 0.00 C ATOM 707 O GLN A 435 0.512 -6.942 1.229 1.00 0.00 O ATOM 708 CB GLN A 435 3.456 -8.569 1.578 1.00 0.00 C ATOM 709 CG GLN A 435 4.878 -8.912 1.155 1.00 0.00 C ATOM 710 CD GLN A 435 5.323 -10.271 1.656 1.00 0.00 C ATOM 711 OE1 GLN A 435 6.027 -10.376 2.661 1.00 0.00 O ATOM 712 NE2 GLN A 435 4.915 -11.323 0.955 1.00 0.00 N ATOM 0 H GLN A 435 4.740 -6.582 0.866 1.00 0.00 H new ATOM 0 HA GLN A 435 2.424 -7.844 -0.157 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.457 -8.294 2.633 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.834 -9.459 1.481 1.00 0.00 H new ATOM 0 HG2 GLN A 435 4.945 -8.890 0.067 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.559 -8.149 1.532 1.00 0.00 H new ATOM 0 HE21 GLN A 435 4.332 -11.190 0.128 1.00 0.00 H new ATOM 0 HE22 GLN A 435 5.184 -12.264 1.243 1.00 0.00 H new ATOM 721 N ILE A 436 2.062 -6.044 2.598 1.00 0.00 N ATOM 722 CA ILE A 436 1.088 -5.353 3.429 1.00 0.00 C ATOM 723 C ILE A 436 0.413 -4.250 2.629 1.00 0.00 C ATOM 724 O ILE A 436 -0.770 -3.967 2.811 1.00 0.00 O ATOM 725 CB ILE A 436 1.744 -4.742 4.683 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.616 -5.783 5.391 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.680 -4.202 5.627 1.00 0.00 C ATOM 728 CD1 ILE A 436 4.015 -5.294 5.693 1.00 0.00 C ATOM 0 H ILE A 436 3.032 -5.905 2.882 1.00 0.00 H new ATOM 0 HA ILE A 436 0.349 -6.087 3.751 1.00 0.00 H new ATOM 0 HB ILE A 436 2.382 -3.914 4.374 1.00 0.00 H new ATOM 0 HG12 ILE A 436 2.133 -6.076 6.323 1.00 0.00 H new ATOM 0 HG13 ILE A 436 2.678 -6.676 4.770 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.158 -3.774 6.508 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.100 -3.432 5.119 1.00 0.00 H new ATOM 0 HG23 ILE A 436 0.018 -5.013 5.932 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.576 -6.083 6.194 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.516 -5.028 4.762 1.00 0.00 H new ATOM 0 HD13 ILE A 436 3.963 -4.418 6.340 1.00 0.00 H new ATOM 740 N PHE A 437 1.178 -3.641 1.729 1.00 0.00 N ATOM 741 CA PHE A 437 0.660 -2.579 0.881 1.00 0.00 C ATOM 742 C PHE A 437 -0.399 -3.135 -0.061 1.00 0.00 C ATOM 743 O PHE A 437 -1.471 -2.553 -0.221 1.00 0.00 O ATOM 744 CB PHE A 437 1.793 -1.933 0.077 1.00 0.00 C ATOM 745 CG PHE A 437 1.313 -0.954 -0.955 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.317 -0.041 -0.649 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.853 -0.950 -2.231 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.131 0.858 -1.596 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.409 -0.052 -3.182 1.00 0.00 C ATOM 750 CZ PHE A 437 0.415 0.853 -2.863 1.00 0.00 C ATOM 0 H PHE A 437 2.160 -3.867 1.570 1.00 0.00 H new ATOM 0 HA PHE A 437 0.207 -1.817 1.515 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.470 -1.423 0.763 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.369 -2.715 -0.416 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.114 -0.032 0.341 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.629 -1.657 -2.485 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.908 1.565 -1.345 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.838 -0.057 -4.173 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.066 1.556 -3.605 1.00 0.00 H new ATOM 760 N GLU A 438 -0.096 -4.278 -0.673 1.00 0.00 N ATOM 761 CA GLU A 438 -1.028 -4.921 -1.589 1.00 0.00 C ATOM 762 C GLU A 438 -2.331 -5.229 -0.869 1.00 0.00 C ATOM 763 O GLU A 438 -3.418 -4.981 -1.393 1.00 0.00 O ATOM 764 CB GLU A 438 -0.422 -6.207 -2.156 1.00 0.00 C ATOM 765 CG GLU A 438 0.551 -5.969 -3.299 1.00 0.00 C ATOM 766 CD GLU A 438 0.833 -7.227 -4.097 1.00 0.00 C ATOM 767 OE1 GLU A 438 0.601 -8.333 -3.563 1.00 0.00 O ATOM 768 OE2 GLU A 438 1.286 -7.108 -5.254 1.00 0.00 O ATOM 0 H GLU A 438 0.786 -4.775 -0.550 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.230 -4.241 -2.417 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.093 -6.739 -1.356 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.226 -6.855 -2.504 1.00 0.00 H new ATOM 0 HG2 GLU A 438 0.146 -5.205 -3.963 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.487 -5.580 -2.899 1.00 0.00 H new ATOM 775 N ASP A 439 -2.215 -5.751 0.348 1.00 0.00 N ATOM 776 CA ASP A 439 -3.388 -6.066 1.151 1.00 0.00 C ATOM 777 C ASP A 439 -4.112 -4.783 1.546 1.00 0.00 C ATOM 778 O ASP A 439 -5.342 -4.738 1.597 1.00 0.00 O ATOM 779 CB ASP A 439 -2.985 -6.849 2.402 1.00 0.00 C ATOM 780 CG ASP A 439 -2.280 -8.149 2.069 1.00 0.00 C ATOM 781 OD1 ASP A 439 -2.884 -8.990 1.370 1.00 0.00 O ATOM 782 OD2 ASP A 439 -1.124 -8.327 2.507 1.00 0.00 O ATOM 0 H ASP A 439 -1.324 -5.964 0.797 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.061 -6.684 0.556 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.331 -6.232 3.018 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -3.874 -7.063 2.995 1.00 0.00 H new ATOM 787 N HIS A 440 -3.333 -3.739 1.821 1.00 0.00 N ATOM 788 CA HIS A 440 -3.888 -2.447 2.210 1.00 0.00 C ATOM 789 C HIS A 440 -4.703 -1.837 1.074 1.00 0.00 C ATOM 790 O HIS A 440 -5.828 -1.382 1.284 1.00 0.00 O ATOM 791 CB HIS A 440 -2.763 -1.493 2.618 1.00 0.00 C ATOM 792 CG HIS A 440 -3.243 -0.135 3.025 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.215 1.042 2.348 1.00 0.00 N flip ATOM 794 CD2 HIS A 440 -3.822 0.143 4.243 1.00 0.00 C flip ATOM 795 CE1 HIS A 440 -3.772 2.039 3.143 1.00 0.00 C flip ATOM 796 NE2 HIS A 440 -4.121 1.449 4.267 1.00 0.00 N flip ATOM 0 H HIS A 440 -2.314 -3.764 1.781 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.552 -2.604 3.060 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.206 -1.935 3.445 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.068 -1.388 1.785 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -4.003 -0.566 5.038 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -3.893 3.082 2.890 1.00 0.00 H new ATOM 0 HE2 HIS A 440 -4.562 1.925 5.054 1.00 0.00 H new ATOM 804 N VAL A 441 -4.139 -1.838 -0.131 1.00 0.00 N ATOM 805 CA VAL A 441 -4.832 -1.287 -1.291 1.00 0.00 C ATOM 806 C VAL A 441 -6.031 -2.155 -1.654 1.00 0.00 C ATOM 807 O VAL A 441 -7.054 -1.657 -2.124 1.00 0.00 O ATOM 808 CB VAL A 441 -3.913 -1.166 -2.526 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.427 -0.087 -3.464 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.477 -0.872 -2.117 1.00 0.00 C ATOM 0 H VAL A 441 -3.211 -2.211 -0.329 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.159 -0.286 -1.011 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.925 -2.122 -3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.769 -0.014 -4.330 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.434 -0.342 -3.794 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.448 0.870 -2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.854 -0.792 -3.008 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.441 0.067 -1.564 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.106 -1.679 -1.486 1.00 0.00 H new ATOM 820 N PHE A 442 -5.897 -3.458 -1.424 1.00 0.00 N ATOM 821 CA PHE A 442 -6.968 -4.401 -1.719 1.00 0.00 C ATOM 822 C PHE A 442 -8.199 -4.098 -0.871 1.00 0.00 C ATOM 823 O PHE A 442 -9.324 -4.111 -1.368 1.00 0.00 O ATOM 824 CB PHE A 442 -6.499 -5.836 -1.468 1.00 0.00 C ATOM 825 CG PHE A 442 -6.216 -6.605 -2.726 1.00 0.00 C ATOM 826 CD1 PHE A 442 -7.200 -6.773 -3.687 1.00 0.00 C ATOM 827 CD2 PHE A 442 -4.966 -7.158 -2.949 1.00 0.00 C ATOM 828 CE1 PHE A 442 -6.944 -7.480 -4.845 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.702 -7.866 -4.107 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.693 -8.028 -5.056 1.00 0.00 C ATOM 0 H PHE A 442 -5.056 -3.884 -1.034 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.235 -4.296 -2.771 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.597 -5.813 -0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.261 -6.363 -0.894 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -8.179 -6.346 -3.528 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.188 -7.035 -2.210 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -7.721 -7.605 -5.585 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.723 -8.292 -4.269 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.490 -8.582 -5.961 1.00 0.00 H new ATOM 840 N CYS A 443 -7.975 -3.821 0.410 1.00 0.00 N ATOM 841 CA CYS A 443 -9.068 -3.512 1.327 1.00 0.00 C ATOM 842 C CYS A 443 -9.916 -2.363 0.791 1.00 0.00 C ATOM 843 O CYS A 443 -11.120 -2.297 1.038 1.00 0.00 O ATOM 844 CB CYS A 443 -8.517 -3.151 2.708 1.00 0.00 C ATOM 845 SG CYS A 443 -9.698 -3.382 4.057 1.00 0.00 S ATOM 0 H CYS A 443 -7.049 -3.804 0.836 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.698 -4.397 1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.633 -3.758 2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.193 -2.110 2.697 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.140 -3.053 5.184 1.00 0.00 H new ATOM 851 N HIS A 444 -9.276 -1.461 0.057 1.00 0.00 N ATOM 852 CA HIS A 444 -9.963 -0.312 -0.520 1.00 0.00 C ATOM 853 C HIS A 444 -10.729 -0.706 -1.781 1.00 0.00 C ATOM 854 O HIS A 444 -11.642 0.000 -2.209 1.00 0.00 O ATOM 855 CB HIS A 444 -8.958 0.796 -0.835 1.00 0.00 C ATOM 856 CG HIS A 444 -7.954 1.010 0.255 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.249 0.915 1.595 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.631 1.308 0.183 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.125 1.152 2.283 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.113 1.394 1.471 1.00 0.00 N ATOM 0 H HIS A 444 -8.279 -1.503 -0.153 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.683 0.057 0.210 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.435 0.551 -1.759 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.497 1.727 -1.011 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.163 0.702 1.994 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.071 1.455 -0.729 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.056 1.146 3.361 1.00 0.00 H new ATOM 868 N SER A 445 -10.352 -1.836 -2.374 1.00 0.00 N ATOM 869 CA SER A 445 -11.007 -2.318 -3.585 1.00 0.00 C ATOM 870 C SER A 445 -12.061 -3.376 -3.264 1.00 0.00 C ATOM 871 O SER A 445 -12.902 -3.698 -4.102 1.00 0.00 O ATOM 872 CB SER A 445 -9.971 -2.892 -4.554 1.00 0.00 C ATOM 873 OG SER A 445 -9.156 -3.860 -3.914 1.00 0.00 O ATOM 0 H SER A 445 -9.598 -2.433 -2.036 1.00 0.00 H new ATOM 0 HA SER A 445 -11.508 -1.471 -4.053 1.00 0.00 H new ATOM 0 HB2 SER A 445 -10.477 -3.344 -5.407 1.00 0.00 H new ATOM 0 HB3 SER A 445 -9.348 -2.087 -4.944 1.00 0.00 H new ATOM 0 HG SER A 445 -9.573 -4.132 -3.070 1.00 0.00 H new ATOM 879 N LEU A 446 -12.014 -3.915 -2.047 1.00 0.00 N ATOM 880 CA LEU A 446 -12.971 -4.933 -1.628 1.00 0.00 C ATOM 881 C LEU A 446 -14.109 -4.312 -0.825 1.00 0.00 C ATOM 882 O LEU A 446 -15.185 -4.074 -1.411 1.00 0.00 O ATOM 883 CB LEU A 446 -12.273 -6.013 -0.795 1.00 0.00 C ATOM 884 CG LEU A 446 -11.120 -6.735 -1.497 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.628 -7.901 -0.654 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.550 -7.216 -2.875 1.00 0.00 C ATOM 887 OXT LEU A 446 -13.914 -4.071 0.386 1.00 0.00 O ATOM 0 H LEU A 446 -11.326 -3.664 -1.337 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.389 -5.391 -2.524 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -11.892 -5.555 0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -13.015 -6.753 -0.495 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.298 -6.030 -1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.808 -8.402 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.279 -7.531 0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.444 -8.607 -0.498 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.717 -7.727 -3.358 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.389 -7.905 -2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.852 -6.362 -3.481 1.00 0.00 H new