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 156:sc= -0.0681 USER MOD Set 1.2: A 425 CYS SG : rot -150:sc= -1.87 USER MOD Set 1.3: A 440 HIS :FLIP no HD1:sc= -3.65 F(o=-11!,f=-10) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -4.39 K(o=-10,f=-17!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.319 X(o=-0.32,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= -0.16 X(o=-0.16,f=-0.019) USER MOD Single : A 443 CYS SG : rot 180:sc= 0 USER MOD Single : A 445 SER OG : rot 70:sc= 0.00851 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.282 2.340 -2.670 1.00 0.00 N ATOM 459 CA CYS A 419 8.295 2.845 -1.722 1.00 0.00 C ATOM 460 C CYS A 419 6.904 2.867 -2.348 1.00 0.00 C ATOM 461 O CYS A 419 6.757 2.749 -3.565 1.00 0.00 O ATOM 462 CB CYS A 419 8.680 4.248 -1.246 1.00 0.00 C ATOM 463 SG CYS A 419 8.585 5.521 -2.529 1.00 0.00 S ATOM 0 HA CYS A 419 8.276 2.174 -0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.027 4.531 -0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.696 4.220 -0.853 1.00 0.00 H new ATOM 0 HG CYS A 419 8.927 6.670 -2.026 1.00 0.00 H new ATOM 469 N PHE A 420 5.885 3.020 -1.510 1.00 0.00 N ATOM 470 CA PHE A 420 4.506 3.057 -1.982 1.00 0.00 C ATOM 471 C PHE A 420 3.713 4.142 -1.262 1.00 0.00 C ATOM 472 O PHE A 420 4.007 4.481 -0.116 1.00 0.00 O ATOM 473 CB PHE A 420 3.836 1.699 -1.773 1.00 0.00 C ATOM 474 CG PHE A 420 4.508 0.576 -2.510 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.518 0.548 -3.895 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.129 -0.451 -1.817 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.136 -0.482 -4.576 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.748 -1.485 -2.494 1.00 0.00 C ATOM 479 CZ PHE A 420 5.751 -1.501 -3.874 1.00 0.00 C ATOM 0 H PHE A 420 5.988 3.120 -0.500 1.00 0.00 H new ATOM 0 HA PHE A 420 4.520 3.288 -3.047 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.826 1.468 -0.708 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.797 1.763 -2.095 1.00 0.00 H new ATOM 0 HD1 PHE A 420 4.037 1.341 -4.448 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.129 -0.443 -0.737 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.139 -0.491 -5.656 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.229 -2.280 -1.943 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.233 -2.309 -4.404 1.00 0.00 H new ATOM 489 N ASN A 421 2.706 4.683 -1.942 1.00 0.00 N ATOM 490 CA ASN A 421 1.870 5.728 -1.364 1.00 0.00 C ATOM 491 C ASN A 421 0.406 5.519 -1.740 1.00 0.00 C ATOM 492 O ASN A 421 0.032 5.636 -2.907 1.00 0.00 O ATOM 493 CB ASN A 421 2.340 7.106 -1.835 1.00 0.00 C ATOM 494 CG ASN A 421 2.362 8.125 -0.712 1.00 0.00 C ATOM 495 OD1 ASN A 421 3.287 8.931 -0.608 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.341 8.092 0.136 1.00 0.00 N ATOM 0 H ASN A 421 2.450 4.415 -2.892 1.00 0.00 H new ATOM 0 HA ASN A 421 1.960 5.675 -0.279 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.339 7.019 -2.263 1.00 0.00 H new ATOM 0 HB3 ASN A 421 1.682 7.459 -2.629 1.00 0.00 H new ATOM 0 HD21 ASN A 421 1.301 8.752 0.912 1.00 0.00 H new ATOM 0 HD22 ASN A 421 0.596 7.406 0.011 1.00 0.00 H new ATOM 503 N CYS A 422 -0.418 5.208 -0.745 1.00 0.00 N ATOM 504 CA CYS A 422 -1.840 4.983 -0.974 1.00 0.00 C ATOM 505 C CYS A 422 -2.582 6.307 -1.145 1.00 0.00 C ATOM 506 O CYS A 422 -2.695 7.086 -0.201 1.00 0.00 O ATOM 507 CB CYS A 422 -2.452 4.196 0.188 1.00 0.00 C ATOM 508 SG CYS A 422 -4.190 3.754 -0.053 1.00 0.00 S ATOM 0 H CYS A 422 -0.126 5.106 0.227 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.943 4.404 -1.892 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.874 3.284 0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.361 4.786 1.100 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.476 2.709 0.666 1.00 0.00 H new ATOM 513 N PRO A 423 -3.106 6.583 -2.354 1.00 0.00 N ATOM 514 CA PRO A 423 -3.844 7.819 -2.625 1.00 0.00 C ATOM 515 C PRO A 423 -5.256 7.792 -2.049 1.00 0.00 C ATOM 516 O PRO A 423 -6.001 8.765 -2.161 1.00 0.00 O ATOM 517 CB PRO A 423 -3.889 7.868 -4.151 1.00 0.00 C ATOM 518 CG PRO A 423 -3.859 6.439 -4.573 1.00 0.00 C ATOM 519 CD PRO A 423 -3.029 5.714 -3.546 1.00 0.00 C ATOM 0 HA PRO A 423 -3.371 8.688 -2.168 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.791 8.367 -4.505 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.040 8.419 -4.555 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.867 6.026 -4.621 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.425 6.336 -5.567 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.424 4.719 -3.342 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.000 5.585 -3.882 1.00 0.00 H new ATOM 527 N ILE A 424 -5.617 6.671 -1.433 1.00 0.00 N ATOM 528 CA ILE A 424 -6.934 6.512 -0.841 1.00 0.00 C ATOM 529 C ILE A 424 -6.897 6.771 0.664 1.00 0.00 C ATOM 530 O ILE A 424 -7.886 7.207 1.252 1.00 0.00 O ATOM 531 CB ILE A 424 -7.485 5.095 -1.104 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.709 4.882 -2.602 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.775 4.867 -0.333 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.340 3.493 -3.077 1.00 0.00 C ATOM 0 H ILE A 424 -5.010 5.857 -1.332 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.592 7.245 -1.308 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.749 4.370 -0.756 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.757 5.070 -2.835 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.123 5.615 -3.157 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.146 3.862 -0.533 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.585 4.978 0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.520 5.598 -0.647 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.525 3.414 -4.148 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.285 3.308 -2.876 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -7.945 2.755 -2.549 1.00 0.00 H new ATOM 546 N CYS A 425 -5.754 6.492 1.282 1.00 0.00 N ATOM 547 CA CYS A 425 -5.597 6.685 2.720 1.00 0.00 C ATOM 548 C CYS A 425 -4.402 7.584 3.045 1.00 0.00 C ATOM 549 O CYS A 425 -4.211 7.975 4.197 1.00 0.00 O ATOM 550 CB CYS A 425 -5.432 5.334 3.411 1.00 0.00 C ATOM 551 SG CYS A 425 -6.738 4.153 3.011 1.00 0.00 S ATOM 0 H CYS A 425 -4.924 6.132 0.811 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.496 7.179 3.088 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.469 4.907 3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.410 5.487 4.490 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.919 3.349 4.016 1.00 0.00 H new ATOM 556 N ASP A 426 -3.601 7.907 2.033 1.00 0.00 N ATOM 557 CA ASP A 426 -2.430 8.756 2.227 1.00 0.00 C ATOM 558 C ASP A 426 -1.410 8.072 3.134 1.00 0.00 C ATOM 559 O ASP A 426 -0.735 8.724 3.930 1.00 0.00 O ATOM 560 CB ASP A 426 -2.842 10.106 2.820 1.00 0.00 C ATOM 561 CG ASP A 426 -3.006 11.177 1.758 1.00 0.00 C ATOM 562 OD1 ASP A 426 -1.996 11.536 1.118 1.00 0.00 O ATOM 563 OD2 ASP A 426 -4.144 11.654 1.569 1.00 0.00 O ATOM 0 H ASP A 426 -3.741 7.594 1.072 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.968 8.926 1.255 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.780 9.990 3.364 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.092 10.427 3.543 1.00 0.00 H new ATOM 568 N LYS A 427 -1.305 6.753 3.005 1.00 0.00 N ATOM 569 CA LYS A 427 -0.370 5.977 3.812 1.00 0.00 C ATOM 570 C LYS A 427 0.788 5.466 2.959 1.00 0.00 C ATOM 571 O LYS A 427 0.595 5.049 1.818 1.00 0.00 O ATOM 572 CB LYS A 427 -1.094 4.801 4.474 1.00 0.00 C ATOM 573 CG LYS A 427 -1.007 4.809 5.992 1.00 0.00 C ATOM 574 CD LYS A 427 -2.321 4.386 6.631 1.00 0.00 C ATOM 575 CE LYS A 427 -2.104 3.344 7.718 1.00 0.00 C ATOM 576 NZ LYS A 427 -3.364 2.631 8.062 1.00 0.00 N ATOM 0 H LYS A 427 -1.856 6.199 2.349 1.00 0.00 H new ATOM 0 HA LYS A 427 0.035 6.628 4.587 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -2.143 4.818 4.178 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.673 3.868 4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -0.212 4.137 6.315 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -0.739 5.808 6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -2.817 5.258 7.056 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -2.985 3.983 5.867 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -1.358 2.623 7.386 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -1.705 3.827 8.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -3.174 1.930 8.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -4.068 3.316 8.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -3.732 2.148 7.217 1.00 0.00 H new ATOM 590 N ILE A 428 1.991 5.501 3.523 1.00 0.00 N ATOM 591 CA ILE A 428 3.179 5.040 2.814 1.00 0.00 C ATOM 592 C ILE A 428 3.537 3.613 3.214 1.00 0.00 C ATOM 593 O ILE A 428 3.343 3.212 4.362 1.00 0.00 O ATOM 594 CB ILE A 428 4.387 5.956 3.087 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.005 7.420 2.864 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.560 5.567 2.198 1.00 0.00 C ATOM 597 CD1 ILE A 428 3.523 8.115 4.119 1.00 0.00 C ATOM 0 H ILE A 428 2.169 5.843 4.467 1.00 0.00 H new ATOM 0 HA ILE A 428 2.944 5.069 1.750 1.00 0.00 H new ATOM 0 HB ILE A 428 4.689 5.833 4.127 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.868 7.957 2.469 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.223 7.472 2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.405 6.224 2.403 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.844 4.535 2.402 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.271 5.664 1.151 1.00 0.00 H new ATOM 0 HD11 ILE A 428 3.269 9.150 3.887 1.00 0.00 H new ATOM 0 HD12 ILE A 428 2.641 7.602 4.503 1.00 0.00 H new ATOM 0 HD13 ILE A 428 4.311 8.094 4.872 1.00 0.00 H new ATOM 609 N PHE A 429 4.060 2.848 2.260 1.00 0.00 N ATOM 610 CA PHE A 429 4.442 1.465 2.518 1.00 0.00 C ATOM 611 C PHE A 429 5.781 1.132 1.855 1.00 0.00 C ATOM 612 O PHE A 429 5.891 1.139 0.630 1.00 0.00 O ATOM 613 CB PHE A 429 3.359 0.513 2.005 1.00 0.00 C ATOM 614 CG PHE A 429 2.005 0.758 2.606 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.734 0.380 3.911 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.001 1.364 1.866 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.489 0.602 4.468 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.246 1.589 2.417 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.502 1.207 3.720 1.00 0.00 C ATOM 0 H PHE A 429 4.228 3.162 1.304 1.00 0.00 H new ATOM 0 HA PHE A 429 4.550 1.341 3.595 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.288 0.608 0.921 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.660 -0.513 2.216 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.505 -0.094 4.500 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.196 1.664 0.847 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.291 0.303 5.487 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -1.019 2.063 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.476 1.381 4.153 1.00 0.00 H new ATOM 629 N PRO A 430 6.819 0.831 2.658 1.00 0.00 N ATOM 630 CA PRO A 430 8.150 0.492 2.135 1.00 0.00 C ATOM 631 C PRO A 430 8.100 -0.661 1.137 1.00 0.00 C ATOM 632 O PRO A 430 7.160 -1.455 1.138 1.00 0.00 O ATOM 633 CB PRO A 430 8.935 0.085 3.385 1.00 0.00 C ATOM 634 CG PRO A 430 8.238 0.765 4.511 1.00 0.00 C ATOM 635 CD PRO A 430 6.784 0.797 4.133 1.00 0.00 C ATOM 0 HA PRO A 430 8.598 1.323 1.590 1.00 0.00 H new ATOM 0 HB2 PRO A 430 8.936 -0.997 3.516 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.977 0.399 3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.387 0.225 5.446 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.626 1.773 4.659 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.253 -0.080 4.503 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.280 1.672 4.544 1.00 0.00 H new ATOM 643 N ALA A 431 9.116 -0.744 0.281 1.00 0.00 N ATOM 644 CA ALA A 431 9.184 -1.797 -0.728 1.00 0.00 C ATOM 645 C ALA A 431 9.046 -3.180 -0.098 1.00 0.00 C ATOM 646 O ALA A 431 8.481 -4.092 -0.701 1.00 0.00 O ATOM 647 CB ALA A 431 10.488 -1.698 -1.505 1.00 0.00 C ATOM 0 H ALA A 431 9.903 -0.095 0.266 1.00 0.00 H new ATOM 0 HA ALA A 431 8.349 -1.658 -1.415 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.526 -2.489 -2.254 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.545 -0.728 -1.998 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.329 -1.806 -0.820 1.00 0.00 H new ATOM 653 N THR A 432 9.553 -3.326 1.122 1.00 0.00 N ATOM 654 CA THR A 432 9.472 -4.598 1.833 1.00 0.00 C ATOM 655 C THR A 432 8.057 -4.836 2.345 1.00 0.00 C ATOM 656 O THR A 432 7.656 -5.976 2.585 1.00 0.00 O ATOM 657 CB THR A 432 10.463 -4.623 2.998 1.00 0.00 C ATOM 658 OG1 THR A 432 10.402 -5.862 3.681 1.00 0.00 O ATOM 659 CG2 THR A 432 10.221 -3.527 4.013 1.00 0.00 C ATOM 0 H THR A 432 10.023 -2.582 1.638 1.00 0.00 H new ATOM 0 HA THR A 432 9.729 -5.396 1.136 1.00 0.00 H new ATOM 0 HB THR A 432 11.443 -4.468 2.547 1.00 0.00 H new ATOM 0 HG1 THR A 432 11.044 -5.859 4.422 1.00 0.00 H new ATOM 0 HG21 THR A 432 10.958 -3.602 4.812 1.00 0.00 H new ATOM 0 HG22 THR A 432 10.310 -2.555 3.527 1.00 0.00 H new ATOM 0 HG23 THR A 432 9.220 -3.633 4.431 1.00 0.00 H new ATOM 667 N GLU A 433 7.299 -3.754 2.502 1.00 0.00 N ATOM 668 CA GLU A 433 5.925 -3.848 2.973 1.00 0.00 C ATOM 669 C GLU A 433 4.953 -3.956 1.799 1.00 0.00 C ATOM 670 O GLU A 433 3.751 -3.750 1.960 1.00 0.00 O ATOM 671 CB GLU A 433 5.577 -2.633 3.837 1.00 0.00 C ATOM 672 CG GLU A 433 5.308 -2.980 5.292 1.00 0.00 C ATOM 673 CD GLU A 433 6.450 -2.585 6.208 1.00 0.00 C ATOM 674 OE1 GLU A 433 7.159 -1.608 5.887 1.00 0.00 O ATOM 675 OE2 GLU A 433 6.638 -3.255 7.247 1.00 0.00 O ATOM 0 H GLU A 433 7.615 -2.804 2.309 1.00 0.00 H new ATOM 0 HA GLU A 433 5.833 -4.750 3.577 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.397 -1.916 3.788 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.698 -2.141 3.421 1.00 0.00 H new ATOM 0 HG2 GLU A 433 4.396 -2.480 5.618 1.00 0.00 H new ATOM 0 HG3 GLU A 433 5.132 -4.052 5.379 1.00 0.00 H new ATOM 682 N LYS A 434 5.481 -4.283 0.619 1.00 0.00 N ATOM 683 CA LYS A 434 4.655 -4.420 -0.574 1.00 0.00 C ATOM 684 C LYS A 434 3.529 -5.416 -0.334 1.00 0.00 C ATOM 685 O LYS A 434 2.429 -5.265 -0.865 1.00 0.00 O ATOM 686 CB LYS A 434 5.507 -4.870 -1.762 1.00 0.00 C ATOM 687 CG LYS A 434 4.794 -4.751 -3.100 1.00 0.00 C ATOM 688 CD LYS A 434 5.551 -5.475 -4.201 1.00 0.00 C ATOM 689 CE LYS A 434 5.207 -4.916 -5.574 1.00 0.00 C ATOM 690 NZ LYS A 434 5.036 -5.996 -6.584 1.00 0.00 N ATOM 0 H LYS A 434 6.475 -4.457 0.467 1.00 0.00 H new ATOM 0 HA LYS A 434 4.218 -3.448 -0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.419 -4.274 -1.791 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.808 -5.907 -1.611 1.00 0.00 H new ATOM 0 HG2 LYS A 434 3.789 -5.164 -3.016 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.685 -3.699 -3.363 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.623 -5.383 -4.028 1.00 0.00 H new ATOM 0 HD3 LYS A 434 5.313 -6.538 -4.170 1.00 0.00 H new ATOM 0 HE2 LYS A 434 4.290 -4.331 -5.509 1.00 0.00 H new ATOM 0 HE3 LYS A 434 5.996 -4.237 -5.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 4.803 -5.575 -7.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 5.919 -6.539 -6.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 4.266 -6.630 -6.288 1.00 0.00 H new ATOM 704 N GLN A 435 3.809 -6.430 0.476 1.00 0.00 N ATOM 705 CA GLN A 435 2.814 -7.446 0.795 1.00 0.00 C ATOM 706 C GLN A 435 1.654 -6.818 1.562 1.00 0.00 C ATOM 707 O GLN A 435 0.484 -6.989 1.206 1.00 0.00 O ATOM 708 CB GLN A 435 3.445 -8.570 1.624 1.00 0.00 C ATOM 709 CG GLN A 435 4.878 -8.899 1.228 1.00 0.00 C ATOM 710 CD GLN A 435 5.334 -10.244 1.758 1.00 0.00 C ATOM 711 OE1 GLN A 435 6.360 -10.344 2.431 1.00 0.00 O ATOM 712 NE2 GLN A 435 4.574 -11.289 1.454 1.00 0.00 N ATOM 0 H GLN A 435 4.715 -6.570 0.923 1.00 0.00 H new ATOM 0 HA GLN A 435 2.437 -7.870 -0.136 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.425 -8.287 2.676 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.835 -9.468 1.524 1.00 0.00 H new ATOM 0 HG2 GLN A 435 4.961 -8.893 0.141 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.543 -8.120 1.603 1.00 0.00 H new ATOM 0 HE21 GLN A 435 3.732 -11.161 0.893 1.00 0.00 H new ATOM 0 HE22 GLN A 435 4.832 -12.220 1.781 1.00 0.00 H new ATOM 721 N ILE A 436 1.994 -6.063 2.603 1.00 0.00 N ATOM 722 CA ILE A 436 0.991 -5.383 3.408 1.00 0.00 C ATOM 723 C ILE A 436 0.341 -4.275 2.595 1.00 0.00 C ATOM 724 O ILE A 436 -0.849 -3.996 2.739 1.00 0.00 O ATOM 725 CB ILE A 436 1.601 -4.788 4.694 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.283 -5.884 5.514 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.530 -4.091 5.522 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.744 -6.078 5.171 1.00 0.00 C ATOM 0 H ILE A 436 2.956 -5.908 2.906 1.00 0.00 H new ATOM 0 HA ILE A 436 0.242 -6.120 3.698 1.00 0.00 H new ATOM 0 HB ILE A 436 2.350 -4.048 4.411 1.00 0.00 H new ATOM 0 HG12 ILE A 436 2.196 -5.641 6.573 1.00 0.00 H new ATOM 0 HG13 ILE A 436 1.754 -6.824 5.359 1.00 0.00 H new ATOM 0 HG21 ILE A 436 0.980 -3.678 6.425 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.085 -3.286 4.937 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.242 -4.810 5.797 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.161 -6.871 5.792 1.00 0.00 H new ATOM 0 HD12 ILE A 436 3.838 -6.353 4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 436 4.287 -5.151 5.353 1.00 0.00 H new ATOM 740 N PHE A 437 1.132 -3.656 1.723 1.00 0.00 N ATOM 741 CA PHE A 437 0.634 -2.591 0.869 1.00 0.00 C ATOM 742 C PHE A 437 -0.415 -3.141 -0.089 1.00 0.00 C ATOM 743 O PHE A 437 -1.487 -2.561 -0.253 1.00 0.00 O ATOM 744 CB PHE A 437 1.781 -1.952 0.080 1.00 0.00 C ATOM 745 CG PHE A 437 1.317 -0.973 -0.960 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.291 -0.084 -0.681 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.899 -0.944 -2.217 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.147 0.812 -1.634 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.466 -0.047 -3.175 1.00 0.00 C ATOM 750 CZ PHE A 437 0.441 0.831 -2.882 1.00 0.00 C ATOM 0 H PHE A 437 2.119 -3.876 1.592 1.00 0.00 H new ATOM 0 HA PHE A 437 0.179 -1.826 1.498 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.450 -1.444 0.774 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.361 -2.738 -0.404 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.171 -0.093 0.295 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.700 -1.630 -2.451 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.949 1.498 -1.404 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.928 -0.033 -4.151 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.100 1.532 -3.629 1.00 0.00 H new ATOM 760 N GLU A 438 -0.101 -4.275 -0.710 1.00 0.00 N ATOM 761 CA GLU A 438 -1.022 -4.913 -1.641 1.00 0.00 C ATOM 762 C GLU A 438 -2.329 -5.233 -0.933 1.00 0.00 C ATOM 763 O GLU A 438 -3.413 -4.983 -1.462 1.00 0.00 O ATOM 764 CB GLU A 438 -0.406 -6.190 -2.214 1.00 0.00 C ATOM 765 CG GLU A 438 0.380 -5.966 -3.496 1.00 0.00 C ATOM 766 CD GLU A 438 -0.133 -6.805 -4.651 1.00 0.00 C ATOM 767 OE1 GLU A 438 -0.086 -8.049 -4.547 1.00 0.00 O ATOM 768 OE2 GLU A 438 -0.580 -6.218 -5.658 1.00 0.00 O ATOM 0 H GLU A 438 0.783 -4.769 -0.585 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.220 -4.227 -2.465 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.253 -6.632 -1.467 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.200 -6.912 -2.406 1.00 0.00 H new ATOM 0 HG2 GLU A 438 0.331 -4.912 -3.768 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.430 -6.201 -3.320 1.00 0.00 H new ATOM 775 N ASP A 439 -2.218 -5.768 0.278 1.00 0.00 N ATOM 776 CA ASP A 439 -3.394 -6.095 1.070 1.00 0.00 C ATOM 777 C ASP A 439 -4.125 -4.818 1.472 1.00 0.00 C ATOM 778 O ASP A 439 -5.355 -4.778 1.519 1.00 0.00 O ATOM 779 CB ASP A 439 -2.994 -6.886 2.318 1.00 0.00 C ATOM 780 CG ASP A 439 -4.091 -7.823 2.785 1.00 0.00 C ATOM 781 OD1 ASP A 439 -4.217 -8.923 2.209 1.00 0.00 O ATOM 782 OD2 ASP A 439 -4.826 -7.455 3.726 1.00 0.00 O ATOM 0 H ASP A 439 -1.329 -5.983 0.730 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.061 -6.711 0.466 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.093 -7.462 2.106 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.747 -6.192 3.121 1.00 0.00 H new ATOM 787 N HIS A 440 -3.351 -3.772 1.757 1.00 0.00 N ATOM 788 CA HIS A 440 -3.910 -2.486 2.154 1.00 0.00 C ATOM 789 C HIS A 440 -4.728 -1.871 1.022 1.00 0.00 C ATOM 790 O HIS A 440 -5.854 -1.420 1.234 1.00 0.00 O ATOM 791 CB HIS A 440 -2.786 -1.531 2.564 1.00 0.00 C ATOM 792 CG HIS A 440 -3.268 -0.178 2.989 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.222 1.010 2.336 1.00 0.00 N flip ATOM 794 CD2 HIS A 440 -3.867 0.077 4.201 1.00 0.00 C flip ATOM 795 CE1 HIS A 440 -3.787 1.994 3.141 1.00 0.00 C flip ATOM 796 NE2 HIS A 440 -4.160 1.383 4.247 1.00 0.00 N flip ATOM 0 H HIS A 440 -2.332 -3.793 1.719 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.572 -2.650 3.004 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.221 -1.979 3.382 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.097 -1.415 1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -4.066 -0.647 4.977 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -3.897 3.043 2.907 1.00 0.00 H new ATOM 0 HE2 HIS A 440 -4.613 1.845 5.036 1.00 0.00 H new ATOM 804 N VAL A 441 -4.162 -1.861 -0.182 1.00 0.00 N ATOM 805 CA VAL A 441 -4.858 -1.307 -1.339 1.00 0.00 C ATOM 806 C VAL A 441 -6.066 -2.163 -1.695 1.00 0.00 C ATOM 807 O VAL A 441 -7.086 -1.656 -2.163 1.00 0.00 O ATOM 808 CB VAL A 441 -3.941 -1.195 -2.577 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.455 -0.122 -3.522 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.503 -0.901 -2.173 1.00 0.00 C ATOM 0 H VAL A 441 -3.231 -2.227 -0.381 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.178 -0.303 -1.059 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.956 -2.155 -3.093 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.798 -0.056 -4.389 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.463 -0.378 -3.849 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.474 0.838 -3.007 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.882 -0.828 -3.066 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.464 0.041 -1.626 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.132 -1.705 -1.538 1.00 0.00 H new ATOM 820 N PHE A 442 -5.944 -3.467 -1.465 1.00 0.00 N ATOM 821 CA PHE A 442 -7.025 -4.400 -1.755 1.00 0.00 C ATOM 822 C PHE A 442 -8.241 -4.100 -0.884 1.00 0.00 C ATOM 823 O PHE A 442 -9.376 -4.111 -1.361 1.00 0.00 O ATOM 824 CB PHE A 442 -6.560 -5.841 -1.527 1.00 0.00 C ATOM 825 CG PHE A 442 -6.189 -6.559 -2.793 1.00 0.00 C ATOM 826 CD1 PHE A 442 -6.998 -6.477 -3.915 1.00 0.00 C ATOM 827 CD2 PHE A 442 -5.032 -7.319 -2.861 1.00 0.00 C ATOM 828 CE1 PHE A 442 -6.660 -7.138 -5.081 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.688 -7.982 -4.022 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.503 -7.892 -5.134 1.00 0.00 C ATOM 0 H PHE A 442 -5.106 -3.901 -1.078 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.308 -4.281 -2.801 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.700 -5.835 -0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.353 -6.395 -1.024 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -7.904 -5.890 -3.878 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.391 -7.393 -1.995 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -7.299 -7.065 -5.949 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.783 -8.570 -4.061 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.236 -8.410 -6.043 1.00 0.00 H new ATOM 840 N CYS A 443 -7.996 -3.828 0.394 1.00 0.00 N ATOM 841 CA CYS A 443 -9.073 -3.519 1.331 1.00 0.00 C ATOM 842 C CYS A 443 -9.927 -2.366 0.814 1.00 0.00 C ATOM 843 O CYS A 443 -11.124 -2.290 1.092 1.00 0.00 O ATOM 844 CB CYS A 443 -8.497 -3.164 2.704 1.00 0.00 C ATOM 845 SG CYS A 443 -9.650 -3.409 4.074 1.00 0.00 S ATOM 0 H CYS A 443 -7.063 -3.815 0.805 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.704 -4.403 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.607 -3.768 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.178 -2.122 2.694 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.071 -3.084 5.192 1.00 0.00 H new ATOM 851 N HIS A 444 -9.298 -1.471 0.062 1.00 0.00 N ATOM 852 CA HIS A 444 -9.989 -0.316 -0.499 1.00 0.00 C ATOM 853 C HIS A 444 -10.791 -0.705 -1.739 1.00 0.00 C ATOM 854 O HIS A 444 -11.754 -0.030 -2.103 1.00 0.00 O ATOM 855 CB HIS A 444 -8.979 0.780 -0.840 1.00 0.00 C ATOM 856 CG HIS A 444 -7.965 0.999 0.239 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.249 0.907 1.583 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.643 1.297 0.156 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.119 1.147 2.259 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.114 1.387 1.439 1.00 0.00 N ATOM 0 H HIS A 444 -8.307 -1.523 -0.174 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.688 0.062 0.247 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.466 0.518 -1.765 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.512 1.713 -1.024 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.159 0.694 1.991 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.090 1.441 -0.761 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.040 1.144 3.336 1.00 0.00 H new ATOM 868 N SER A 445 -10.392 -1.798 -2.382 1.00 0.00 N ATOM 869 CA SER A 445 -11.078 -2.275 -3.578 1.00 0.00 C ATOM 870 C SER A 445 -12.192 -3.258 -3.219 1.00 0.00 C ATOM 871 O SER A 445 -13.057 -3.556 -4.044 1.00 0.00 O ATOM 872 CB SER A 445 -10.084 -2.942 -4.530 1.00 0.00 C ATOM 873 OG SER A 445 -9.016 -2.066 -4.848 1.00 0.00 O ATOM 0 H SER A 445 -9.598 -2.370 -2.095 1.00 0.00 H new ATOM 0 HA SER A 445 -11.526 -1.413 -4.073 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.690 -3.849 -4.072 1.00 0.00 H new ATOM 0 HB3 SER A 445 -10.596 -3.242 -5.444 1.00 0.00 H new ATOM 0 HG SER A 445 -8.448 -1.943 -4.059 1.00 0.00 H new ATOM 879 N LEU A 446 -12.169 -3.759 -1.986 1.00 0.00 N ATOM 880 CA LEU A 446 -13.179 -4.706 -1.526 1.00 0.00 C ATOM 881 C LEU A 446 -13.401 -4.578 -0.022 1.00 0.00 C ATOM 882 O LEU A 446 -14.334 -3.849 0.377 1.00 0.00 O ATOM 883 CB LEU A 446 -12.764 -6.139 -1.870 1.00 0.00 C ATOM 884 CG LEU A 446 -11.263 -6.420 -1.786 1.00 0.00 C ATOM 885 CD1 LEU A 446 -11.013 -7.856 -1.350 1.00 0.00 C ATOM 886 CD2 LEU A 446 -10.593 -6.143 -3.123 1.00 0.00 C ATOM 887 OXT LEU A 446 -12.640 -5.207 0.743 1.00 0.00 O ATOM 0 H LEU A 446 -11.462 -3.525 -1.289 1.00 0.00 H new ATOM 0 HA LEU A 446 -14.114 -4.474 -2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -13.283 -6.822 -1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -13.104 -6.366 -2.880 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.829 -5.754 -1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.940 -8.038 -1.296 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -11.459 -8.021 -0.369 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.461 -8.539 -2.072 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -9.525 -6.348 -3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -11.030 -6.784 -3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -10.742 -5.098 -3.395 1.00 0.00 H new