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 163:sc= 0.035 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= -5.15 K(o=-11,f=-10) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -4.04 K(o=-11,f=-17!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.212 X(o=-0.21,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= 0.00668 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 9.228 2.215 -2.727 1.00 0.00 N ATOM 459 CA CYS A 419 8.275 2.754 -1.765 1.00 0.00 C ATOM 460 C CYS A 419 6.878 2.813 -2.372 1.00 0.00 C ATOM 461 O CYS A 419 6.716 2.720 -3.588 1.00 0.00 O ATOM 462 CB CYS A 419 8.708 4.148 -1.309 1.00 0.00 C ATOM 463 SG CYS A 419 8.740 5.380 -2.632 1.00 0.00 S ATOM 0 HA CYS A 419 8.252 2.093 -0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.031 4.489 -0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.701 4.081 -0.865 1.00 0.00 H new ATOM 0 HG CYS A 419 9.116 6.527 -2.148 1.00 0.00 H new ATOM 469 N PHE A 420 5.871 2.964 -1.520 1.00 0.00 N ATOM 470 CA PHE A 420 4.490 3.031 -1.981 1.00 0.00 C ATOM 471 C PHE A 420 3.714 4.112 -1.239 1.00 0.00 C ATOM 472 O PHE A 420 4.018 4.432 -0.091 1.00 0.00 O ATOM 473 CB PHE A 420 3.807 1.676 -1.794 1.00 0.00 C ATOM 474 CG PHE A 420 4.506 0.552 -2.503 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.526 0.496 -3.887 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.144 -0.448 -1.786 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.168 -0.536 -4.543 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.787 -1.483 -2.437 1.00 0.00 C ATOM 479 CZ PHE A 420 5.800 -1.527 -3.818 1.00 0.00 C ATOM 0 H PHE A 420 5.984 3.042 -0.509 1.00 0.00 H new ATOM 0 HA PHE A 420 4.500 3.286 -3.041 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.755 1.448 -0.729 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.781 1.742 -2.156 1.00 0.00 H new ATOM 0 HD1 PHE A 420 4.034 1.268 -4.460 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.138 -0.418 -0.706 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.176 -0.568 -5.622 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.279 -2.257 -1.867 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.303 -2.334 -4.329 1.00 0.00 H new ATOM 489 N ASN A 421 2.707 4.669 -1.905 1.00 0.00 N ATOM 490 CA ASN A 421 1.879 5.713 -1.313 1.00 0.00 C ATOM 491 C ASN A 421 0.414 5.516 -1.685 1.00 0.00 C ATOM 492 O ASN A 421 0.036 5.648 -2.851 1.00 0.00 O ATOM 493 CB ASN A 421 2.355 7.093 -1.772 1.00 0.00 C ATOM 494 CG ASN A 421 1.564 8.220 -1.136 1.00 0.00 C ATOM 495 OD1 ASN A 421 1.091 9.125 -1.823 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.416 8.169 0.182 1.00 0.00 N ATOM 0 H ASN A 421 2.445 4.414 -2.857 1.00 0.00 H new ATOM 0 HA ASN A 421 1.973 5.648 -0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.410 7.210 -1.526 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.271 7.161 -2.857 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.893 8.899 0.665 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.826 7.400 0.712 1.00 0.00 H new ATOM 503 N CYS A 422 -0.409 5.199 -0.692 1.00 0.00 N ATOM 504 CA CYS A 422 -1.833 4.984 -0.920 1.00 0.00 C ATOM 505 C CYS A 422 -2.566 6.312 -1.096 1.00 0.00 C ATOM 506 O CYS A 422 -2.673 7.095 -0.153 1.00 0.00 O ATOM 507 CB CYS A 422 -2.450 4.207 0.246 1.00 0.00 C ATOM 508 SG CYS A 422 -4.184 3.755 -0.006 1.00 0.00 S ATOM 0 H CYS A 422 -0.115 5.085 0.278 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.940 4.403 -1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.869 3.300 0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.370 4.807 1.152 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.515 2.820 0.834 1.00 0.00 H new ATOM 513 N PRO A 423 -3.091 6.585 -2.305 1.00 0.00 N ATOM 514 CA PRO A 423 -3.820 7.824 -2.580 1.00 0.00 C ATOM 515 C PRO A 423 -5.237 7.799 -2.015 1.00 0.00 C ATOM 516 O PRO A 423 -5.982 8.773 -2.133 1.00 0.00 O ATOM 517 CB PRO A 423 -3.853 7.875 -4.105 1.00 0.00 C ATOM 518 CG PRO A 423 -3.834 6.446 -4.527 1.00 0.00 C ATOM 519 CD PRO A 423 -3.022 5.711 -3.492 1.00 0.00 C ATOM 0 HA PRO A 423 -3.347 8.691 -2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.747 8.383 -4.466 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -2.995 8.418 -4.503 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.846 6.044 -4.585 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.391 6.339 -5.517 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.435 4.724 -3.286 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -1.993 5.564 -3.821 1.00 0.00 H new ATOM 527 N ILE A 424 -5.604 6.679 -1.401 1.00 0.00 N ATOM 528 CA ILE A 424 -6.928 6.522 -0.818 1.00 0.00 C ATOM 529 C ILE A 424 -6.899 6.779 0.687 1.00 0.00 C ATOM 530 O ILE A 424 -7.889 7.222 1.270 1.00 0.00 O ATOM 531 CB ILE A 424 -7.480 5.107 -1.086 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.713 4.902 -2.585 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.766 4.874 -0.308 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.265 3.547 -3.086 1.00 0.00 C ATOM 0 H ILE A 424 -4.999 5.865 -1.295 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.582 7.256 -1.289 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.742 4.380 -0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.774 5.027 -2.800 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.182 5.678 -3.137 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.138 3.870 -0.512 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.570 4.979 0.759 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.513 5.606 -0.613 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.460 3.472 -4.156 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.197 3.426 -2.903 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -7.814 2.765 -2.561 1.00 0.00 H new ATOM 546 N CYS A 425 -5.761 6.490 1.312 1.00 0.00 N ATOM 547 CA CYS A 425 -5.611 6.682 2.751 1.00 0.00 C ATOM 548 C CYS A 425 -4.426 7.591 3.080 1.00 0.00 C ATOM 549 O CYS A 425 -4.240 7.984 4.232 1.00 0.00 O ATOM 550 CB CYS A 425 -5.438 5.329 3.438 1.00 0.00 C ATOM 551 SG CYS A 425 -6.748 4.149 3.048 1.00 0.00 S ATOM 0 H CYS A 425 -4.931 6.123 0.846 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.514 7.168 3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.478 4.903 3.147 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.406 5.480 4.517 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.919 3.342 4.053 1.00 0.00 H new ATOM 556 N ASP A 426 -3.625 7.922 2.068 1.00 0.00 N ATOM 557 CA ASP A 426 -2.463 8.783 2.263 1.00 0.00 C ATOM 558 C ASP A 426 -1.445 8.121 3.187 1.00 0.00 C ATOM 559 O ASP A 426 -0.844 8.778 4.037 1.00 0.00 O ATOM 560 CB ASP A 426 -2.892 10.136 2.836 1.00 0.00 C ATOM 561 CG ASP A 426 -3.181 11.156 1.752 1.00 0.00 C ATOM 562 OD1 ASP A 426 -2.536 11.089 0.685 1.00 0.00 O ATOM 563 OD2 ASP A 426 -4.056 12.021 1.970 1.00 0.00 O ATOM 0 H ASP A 426 -3.760 7.607 1.107 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.994 8.943 1.292 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.782 10.002 3.451 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.107 10.516 3.489 1.00 0.00 H new ATOM 568 N LYS A 427 -1.254 6.818 3.011 1.00 0.00 N ATOM 569 CA LYS A 427 -0.307 6.065 3.825 1.00 0.00 C ATOM 570 C LYS A 427 0.841 5.535 2.972 1.00 0.00 C ATOM 571 O LYS A 427 0.639 5.122 1.830 1.00 0.00 O ATOM 572 CB LYS A 427 -1.015 4.905 4.527 1.00 0.00 C ATOM 573 CG LYS A 427 -2.019 5.352 5.577 1.00 0.00 C ATOM 574 CD LYS A 427 -2.703 4.164 6.235 1.00 0.00 C ATOM 575 CE LYS A 427 -1.755 3.418 7.160 1.00 0.00 C ATOM 576 NZ LYS A 427 -2.477 2.461 8.043 1.00 0.00 N ATOM 0 H LYS A 427 -1.743 6.261 2.311 1.00 0.00 H new ATOM 0 HA LYS A 427 0.104 6.738 4.577 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.528 4.298 3.781 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.268 4.266 4.999 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -1.512 5.948 6.336 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -2.768 5.995 5.115 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -3.569 4.509 6.800 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -3.073 3.485 5.467 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -1.018 2.878 6.565 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -1.207 4.134 7.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -1.795 1.973 8.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -3.162 2.979 8.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -2.979 1.762 7.460 1.00 0.00 H new ATOM 590 N ILE A 428 2.045 5.548 3.533 1.00 0.00 N ATOM 591 CA ILE A 428 3.223 5.067 2.821 1.00 0.00 C ATOM 592 C ILE A 428 3.573 3.642 3.238 1.00 0.00 C ATOM 593 O ILE A 428 3.373 3.255 4.390 1.00 0.00 O ATOM 594 CB ILE A 428 4.442 5.978 3.070 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.078 7.442 2.810 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.610 5.552 2.191 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.644 8.396 3.839 1.00 0.00 C ATOM 0 H ILE A 428 2.231 5.886 4.477 1.00 0.00 H new ATOM 0 HA ILE A 428 2.979 5.083 1.759 1.00 0.00 H new ATOM 0 HB ILE A 428 4.742 5.879 4.113 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.440 7.728 1.823 1.00 0.00 H new ATOM 0 HG13 ILE A 428 2.993 7.541 2.793 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.463 6.204 2.378 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.883 4.522 2.422 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.321 5.624 1.142 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.347 9.415 3.593 1.00 0.00 H new ATOM 0 HD12 ILE A 428 4.262 8.135 4.826 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.732 8.326 3.841 1.00 0.00 H new ATOM 609 N PHE A 429 4.094 2.866 2.294 1.00 0.00 N ATOM 610 CA PHE A 429 4.469 1.483 2.564 1.00 0.00 C ATOM 611 C PHE A 429 5.808 1.141 1.906 1.00 0.00 C ATOM 612 O PHE A 429 5.921 1.140 0.681 1.00 0.00 O ATOM 613 CB PHE A 429 3.385 0.531 2.054 1.00 0.00 C ATOM 614 CG PHE A 429 2.030 0.782 2.653 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.757 0.413 3.960 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.027 1.385 1.907 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.511 0.640 4.513 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.220 1.613 2.455 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.479 1.240 3.759 1.00 0.00 C ATOM 0 H PHE A 429 4.266 3.171 1.336 1.00 0.00 H new ATOM 0 HA PHE A 429 4.572 1.366 3.643 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.316 0.621 0.970 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.684 -0.495 2.270 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.527 -0.058 4.554 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.224 1.679 0.887 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.311 0.349 5.534 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.992 2.083 1.864 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.454 1.417 4.189 1.00 0.00 H new ATOM 629 N PRO A 430 6.845 0.843 2.712 1.00 0.00 N ATOM 630 CA PRO A 430 8.173 0.498 2.191 1.00 0.00 C ATOM 631 C PRO A 430 8.121 -0.661 1.200 1.00 0.00 C ATOM 632 O PRO A 430 7.180 -1.455 1.210 1.00 0.00 O ATOM 633 CB PRO A 430 8.959 0.096 3.442 1.00 0.00 C ATOM 634 CG PRO A 430 8.261 0.778 4.567 1.00 0.00 C ATOM 635 CD PRO A 430 6.808 0.818 4.185 1.00 0.00 C ATOM 0 HA PRO A 430 8.621 1.326 1.641 1.00 0.00 H new ATOM 0 HB2 PRO A 430 8.962 -0.986 3.576 1.00 0.00 H new ATOM 0 HB3 PRO A 430 10.000 0.412 3.373 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.405 0.236 5.502 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.653 1.784 4.718 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.270 -0.053 4.559 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.310 1.699 4.590 1.00 0.00 H new ATOM 643 N ALA A 431 9.133 -0.750 0.341 1.00 0.00 N ATOM 644 CA ALA A 431 9.196 -1.811 -0.661 1.00 0.00 C ATOM 645 C ALA A 431 9.061 -3.189 -0.019 1.00 0.00 C ATOM 646 O ALA A 431 8.493 -4.106 -0.612 1.00 0.00 O ATOM 647 CB ALA A 431 10.494 -1.715 -1.449 1.00 0.00 C ATOM 0 H ALA A 431 9.920 -0.101 0.318 1.00 0.00 H new ATOM 0 HA ALA A 431 8.358 -1.679 -1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.528 -2.512 -2.192 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.545 -0.748 -1.950 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.340 -1.816 -0.770 1.00 0.00 H new ATOM 653 N THR A 432 9.578 -3.327 1.198 1.00 0.00 N ATOM 654 CA THR A 432 9.501 -4.593 1.919 1.00 0.00 C ATOM 655 C THR A 432 8.084 -4.836 2.423 1.00 0.00 C ATOM 656 O THR A 432 7.686 -5.976 2.663 1.00 0.00 O ATOM 657 CB THR A 432 10.484 -4.603 3.088 1.00 0.00 C ATOM 658 OG1 THR A 432 11.616 -3.800 2.801 1.00 0.00 O ATOM 659 CG2 THR A 432 10.982 -5.989 3.439 1.00 0.00 C ATOM 0 H THR A 432 10.053 -2.580 1.704 1.00 0.00 H new ATOM 0 HA THR A 432 9.768 -5.395 1.231 1.00 0.00 H new ATOM 0 HB THR A 432 9.926 -4.208 3.937 1.00 0.00 H new ATOM 0 HG1 THR A 432 12.232 -3.819 3.563 1.00 0.00 H new ATOM 0 HG21 THR A 432 11.676 -5.925 4.277 1.00 0.00 H new ATOM 0 HG22 THR A 432 10.137 -6.620 3.715 1.00 0.00 H new ATOM 0 HG23 THR A 432 11.492 -6.421 2.578 1.00 0.00 H new ATOM 667 N GLU A 433 7.322 -3.756 2.574 1.00 0.00 N ATOM 668 CA GLU A 433 5.947 -3.854 3.039 1.00 0.00 C ATOM 669 C GLU A 433 4.980 -3.954 1.860 1.00 0.00 C ATOM 670 O GLU A 433 3.777 -3.749 2.016 1.00 0.00 O ATOM 671 CB GLU A 433 5.593 -2.646 3.909 1.00 0.00 C ATOM 672 CG GLU A 433 5.568 -2.955 5.398 1.00 0.00 C ATOM 673 CD GLU A 433 6.492 -2.058 6.198 1.00 0.00 C ATOM 674 OE1 GLU A 433 7.708 -2.341 6.234 1.00 0.00 O ATOM 675 OE2 GLU A 433 6.000 -1.073 6.788 1.00 0.00 O ATOM 0 H GLU A 433 7.636 -2.805 2.381 1.00 0.00 H new ATOM 0 HA GLU A 433 5.854 -4.760 3.637 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.315 -1.851 3.723 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.616 -2.266 3.609 1.00 0.00 H new ATOM 0 HG2 GLU A 433 4.550 -2.845 5.771 1.00 0.00 H new ATOM 0 HG3 GLU A 433 5.854 -3.995 5.554 1.00 0.00 H new ATOM 682 N LYS A 434 5.512 -4.277 0.680 1.00 0.00 N ATOM 683 CA LYS A 434 4.689 -4.408 -0.516 1.00 0.00 C ATOM 684 C LYS A 434 3.560 -5.401 -0.278 1.00 0.00 C ATOM 685 O LYS A 434 2.462 -5.250 -0.812 1.00 0.00 O ATOM 686 CB LYS A 434 5.541 -4.858 -1.704 1.00 0.00 C ATOM 687 CG LYS A 434 4.957 -4.473 -3.053 1.00 0.00 C ATOM 688 CD LYS A 434 4.130 -5.603 -3.644 1.00 0.00 C ATOM 689 CE LYS A 434 4.919 -6.389 -4.679 1.00 0.00 C ATOM 690 NZ LYS A 434 4.102 -6.695 -5.887 1.00 0.00 N ATOM 0 H LYS A 434 6.506 -4.451 0.530 1.00 0.00 H new ATOM 0 HA LYS A 434 4.257 -3.434 -0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.537 -4.424 -1.611 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.661 -5.941 -1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 434 4.335 -3.585 -2.941 1.00 0.00 H new ATOM 0 HG3 LYS A 434 5.763 -4.213 -3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 434 3.805 -6.272 -2.848 1.00 0.00 H new ATOM 0 HD3 LYS A 434 3.230 -5.195 -4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 434 5.801 -5.820 -4.972 1.00 0.00 H new ATOM 0 HE3 LYS A 434 5.273 -7.319 -4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 4.677 -7.232 -6.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 3.274 -7.260 -5.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 3.785 -5.807 -6.326 1.00 0.00 H new ATOM 704 N GLN A 435 3.835 -6.412 0.539 1.00 0.00 N ATOM 705 CA GLN A 435 2.838 -7.424 0.861 1.00 0.00 C ATOM 706 C GLN A 435 1.679 -6.787 1.622 1.00 0.00 C ATOM 707 O GLN A 435 0.509 -6.958 1.265 1.00 0.00 O ATOM 708 CB GLN A 435 3.463 -8.545 1.697 1.00 0.00 C ATOM 709 CG GLN A 435 4.900 -8.875 1.312 1.00 0.00 C ATOM 710 CD GLN A 435 5.352 -10.219 1.844 1.00 0.00 C ATOM 711 OE1 GLN A 435 5.267 -10.487 3.042 1.00 0.00 O ATOM 712 NE2 GLN A 435 5.840 -11.076 0.953 1.00 0.00 N ATOM 0 H GLN A 435 4.739 -6.552 0.989 1.00 0.00 H new ATOM 0 HA GLN A 435 2.462 -7.853 -0.068 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.435 -8.259 2.748 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.854 -9.444 1.595 1.00 0.00 H new ATOM 0 HG2 GLN A 435 4.992 -8.869 0.226 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.562 -8.097 1.692 1.00 0.00 H new ATOM 0 HE21 GLN A 435 5.893 -10.814 -0.031 1.00 0.00 H new ATOM 0 HE22 GLN A 435 6.162 -11.996 1.253 1.00 0.00 H new ATOM 721 N ILE A 436 2.018 -6.026 2.659 1.00 0.00 N ATOM 722 CA ILE A 436 1.017 -5.339 3.459 1.00 0.00 C ATOM 723 C ILE A 436 0.366 -4.238 2.636 1.00 0.00 C ATOM 724 O ILE A 436 -0.823 -3.958 2.779 1.00 0.00 O ATOM 725 CB ILE A 436 1.626 -4.729 4.735 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.435 -5.781 5.494 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.533 -4.151 5.622 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.920 -5.726 5.208 1.00 0.00 C ATOM 0 H ILE A 436 2.979 -5.872 2.963 1.00 0.00 H new ATOM 0 HA ILE A 436 0.271 -6.075 3.758 1.00 0.00 H new ATOM 0 HB ILE A 436 2.297 -3.920 4.447 1.00 0.00 H new ATOM 0 HG12 ILE A 436 2.274 -5.648 6.564 1.00 0.00 H new ATOM 0 HG13 ILE A 436 2.060 -6.771 5.236 1.00 0.00 H new ATOM 0 HG21 ILE A 436 0.981 -3.724 6.519 1.00 0.00 H new ATOM 0 HG22 ILE A 436 -0.003 -3.373 5.079 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.162 -4.941 5.904 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.430 -6.501 5.781 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.092 -5.889 4.144 1.00 0.00 H new ATOM 0 HD13 ILE A 436 4.309 -4.749 5.493 1.00 0.00 H new ATOM 740 N PHE A 437 1.158 -3.626 1.761 1.00 0.00 N ATOM 741 CA PHE A 437 0.664 -2.568 0.896 1.00 0.00 C ATOM 742 C PHE A 437 -0.383 -3.124 -0.060 1.00 0.00 C ATOM 743 O PHE A 437 -1.454 -2.543 -0.230 1.00 0.00 O ATOM 744 CB PHE A 437 1.814 -1.937 0.108 1.00 0.00 C ATOM 745 CG PHE A 437 1.356 -0.975 -0.951 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.353 -0.058 -0.681 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.921 -0.993 -2.215 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.078 0.823 -1.651 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.495 -0.112 -3.191 1.00 0.00 C ATOM 750 CZ PHE A 437 0.492 0.796 -2.907 1.00 0.00 C ATOM 0 H PHE A 437 2.146 -3.847 1.635 1.00 0.00 H new ATOM 0 HA PHE A 437 0.207 -1.797 1.516 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.475 -1.416 0.800 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.401 -2.728 -0.359 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.097 -0.033 0.301 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.703 -1.703 -2.441 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.861 1.533 -1.427 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.944 -0.133 -4.173 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.155 1.484 -3.668 1.00 0.00 H new ATOM 760 N GLU A 438 -0.069 -4.263 -0.672 1.00 0.00 N ATOM 761 CA GLU A 438 -0.988 -4.905 -1.602 1.00 0.00 C ATOM 762 C GLU A 438 -2.298 -5.221 -0.895 1.00 0.00 C ATOM 763 O GLU A 438 -3.380 -4.973 -1.426 1.00 0.00 O ATOM 764 CB GLU A 438 -0.369 -6.188 -2.166 1.00 0.00 C ATOM 765 CG GLU A 438 0.190 -6.026 -3.569 1.00 0.00 C ATOM 766 CD GLU A 438 0.273 -7.342 -4.317 1.00 0.00 C ATOM 767 OE1 GLU A 438 -0.720 -7.714 -4.977 1.00 0.00 O ATOM 768 OE2 GLU A 438 1.332 -8.001 -4.245 1.00 0.00 O ATOM 0 H GLU A 438 0.813 -4.758 -0.540 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.184 -4.224 -2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.429 -6.519 -1.502 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.125 -6.974 -2.173 1.00 0.00 H new ATOM 0 HG2 GLU A 438 -0.438 -5.333 -4.129 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.183 -5.581 -3.512 1.00 0.00 H new ATOM 775 N ASP A 439 -2.189 -5.747 0.320 1.00 0.00 N ATOM 776 CA ASP A 439 -3.367 -6.071 1.112 1.00 0.00 C ATOM 777 C ASP A 439 -4.097 -4.790 1.506 1.00 0.00 C ATOM 778 O ASP A 439 -5.329 -4.749 1.549 1.00 0.00 O ATOM 779 CB ASP A 439 -2.972 -6.857 2.364 1.00 0.00 C ATOM 780 CG ASP A 439 -3.963 -7.955 2.693 1.00 0.00 C ATOM 781 OD1 ASP A 439 -5.152 -7.638 2.907 1.00 0.00 O ATOM 782 OD2 ASP A 439 -3.550 -9.133 2.739 1.00 0.00 O ATOM 0 H ASP A 439 -1.301 -5.957 0.775 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.032 -6.690 0.510 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -1.984 -7.294 2.219 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.897 -6.174 3.210 1.00 0.00 H new ATOM 787 N HIS A 440 -3.323 -3.745 1.789 1.00 0.00 N ATOM 788 CA HIS A 440 -3.884 -2.457 2.179 1.00 0.00 C ATOM 789 C HIS A 440 -4.694 -1.843 1.041 1.00 0.00 C ATOM 790 O HIS A 440 -5.821 -1.394 1.245 1.00 0.00 O ATOM 791 CB HIS A 440 -2.764 -1.503 2.597 1.00 0.00 C ATOM 792 CG HIS A 440 -3.251 -0.155 3.029 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.858 0.090 4.241 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.208 1.038 2.384 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.158 1.394 4.293 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.782 2.014 3.192 1.00 0.00 N ATOM 0 H HIS A 440 -2.304 -3.767 1.755 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.553 -2.620 3.024 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.200 -1.954 3.413 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.074 -1.380 1.763 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -4.046 -0.599 4.969 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.794 1.203 1.400 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.645 1.875 5.128 1.00 0.00 H new ATOM 804 N VAL A 441 -4.121 -1.833 -0.161 1.00 0.00 N ATOM 805 CA VAL A 441 -4.809 -1.279 -1.322 1.00 0.00 C ATOM 806 C VAL A 441 -6.012 -2.139 -1.686 1.00 0.00 C ATOM 807 O VAL A 441 -7.030 -1.636 -2.161 1.00 0.00 O ATOM 808 CB VAL A 441 -3.887 -1.169 -2.556 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.400 -0.099 -3.505 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.453 -0.872 -2.146 1.00 0.00 C ATOM 0 H VAL A 441 -3.189 -2.200 -0.354 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.129 -0.275 -1.044 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.897 -2.130 -3.071 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.740 -0.033 -4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.406 -0.358 -3.835 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.422 0.862 -2.992 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.828 -0.800 -3.036 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.418 0.071 -1.601 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.084 -1.674 -1.507 1.00 0.00 H new ATOM 820 N PHE A 442 -5.887 -3.442 -1.455 1.00 0.00 N ATOM 821 CA PHE A 442 -6.961 -4.380 -1.752 1.00 0.00 C ATOM 822 C PHE A 442 -8.190 -4.082 -0.900 1.00 0.00 C ATOM 823 O PHE A 442 -9.317 -4.087 -1.395 1.00 0.00 O ATOM 824 CB PHE A 442 -6.494 -5.818 -1.514 1.00 0.00 C ATOM 825 CG PHE A 442 -6.219 -6.577 -2.780 1.00 0.00 C ATOM 826 CD1 PHE A 442 -7.232 -6.811 -3.697 1.00 0.00 C ATOM 827 CD2 PHE A 442 -4.949 -7.060 -3.053 1.00 0.00 C ATOM 828 CE1 PHE A 442 -6.982 -7.510 -4.863 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.693 -7.760 -4.216 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.712 -7.985 -5.123 1.00 0.00 C ATOM 0 H PHE A 442 -5.050 -3.872 -1.062 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.231 -4.266 -2.802 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.589 -5.802 -0.906 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.254 -6.348 -0.940 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -8.228 -6.443 -3.498 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.150 -6.887 -2.348 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -7.780 -7.684 -5.570 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.699 -8.131 -4.416 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.515 -8.531 -6.033 1.00 0.00 H new ATOM 840 N CYS A 443 -7.965 -3.818 0.384 1.00 0.00 N ATOM 841 CA CYS A 443 -9.058 -3.515 1.303 1.00 0.00 C ATOM 842 C CYS A 443 -9.902 -2.359 0.779 1.00 0.00 C ATOM 843 O CYS A 443 -11.104 -2.286 1.033 1.00 0.00 O ATOM 844 CB CYS A 443 -8.504 -3.166 2.687 1.00 0.00 C ATOM 845 SG CYS A 443 -9.683 -3.410 4.036 1.00 0.00 S ATOM 0 H CYS A 443 -7.039 -3.808 0.811 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.690 -4.399 1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.620 -3.775 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.180 -2.125 2.685 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.123 -3.091 5.165 1.00 0.00 H new ATOM 851 N HIS A 444 -9.261 -1.458 0.042 1.00 0.00 N ATOM 852 CA HIS A 444 -9.945 -0.303 -0.526 1.00 0.00 C ATOM 853 C HIS A 444 -10.721 -0.687 -1.784 1.00 0.00 C ATOM 854 O HIS A 444 -11.639 0.022 -2.196 1.00 0.00 O ATOM 855 CB HIS A 444 -8.931 0.798 -0.844 1.00 0.00 C ATOM 856 CG HIS A 444 -7.930 1.009 0.250 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.230 0.906 1.589 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.609 1.310 0.184 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.108 1.142 2.281 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.095 1.391 1.473 1.00 0.00 N ATOM 0 H HIS A 444 -8.266 -1.506 -0.176 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.659 0.068 0.209 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.406 0.545 -1.765 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.463 1.732 -1.027 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.145 0.688 1.984 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.046 1.462 -0.725 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.041 1.130 3.359 1.00 0.00 H new ATOM 868 N SER A 445 -10.348 -1.811 -2.391 1.00 0.00 N ATOM 869 CA SER A 445 -11.013 -2.282 -3.601 1.00 0.00 C ATOM 870 C SER A 445 -12.037 -3.373 -3.282 1.00 0.00 C ATOM 871 O SER A 445 -12.887 -3.696 -4.112 1.00 0.00 O ATOM 872 CB SER A 445 -9.983 -2.812 -4.599 1.00 0.00 C ATOM 873 OG SER A 445 -9.573 -1.797 -5.498 1.00 0.00 O ATOM 0 H SER A 445 -9.590 -2.411 -2.065 1.00 0.00 H new ATOM 0 HA SER A 445 -11.541 -1.437 -4.043 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.117 -3.197 -4.062 1.00 0.00 H new ATOM 0 HB3 SER A 445 -10.409 -3.646 -5.157 1.00 0.00 H new ATOM 0 HG SER A 445 -8.913 -2.162 -6.124 1.00 0.00 H new ATOM 879 N LEU A 446 -11.954 -3.936 -2.079 1.00 0.00 N ATOM 880 CA LEU A 446 -12.877 -4.986 -1.665 1.00 0.00 C ATOM 881 C LEU A 446 -14.054 -4.401 -0.889 1.00 0.00 C ATOM 882 O LEU A 446 -15.179 -4.406 -1.430 1.00 0.00 O ATOM 883 CB LEU A 446 -12.154 -6.027 -0.806 1.00 0.00 C ATOM 884 CG LEU A 446 -11.005 -6.763 -1.500 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.492 -7.898 -0.629 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.451 -7.291 -2.857 1.00 0.00 C ATOM 887 OXT LEU A 446 -13.839 -3.943 0.253 1.00 0.00 O ATOM 0 H LEU A 446 -11.259 -3.683 -1.377 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.259 -5.470 -2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -11.763 -5.532 0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -12.883 -6.763 -0.466 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.190 -6.056 -1.656 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.676 -8.409 -1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.132 -7.496 0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.300 -8.605 -0.439 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.621 -7.811 -3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.283 -7.982 -2.723 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.768 -6.458 -3.485 1.00 0.00 H new