USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 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 166:sc= 0.17 USER MOD Set 1.2: A 425 CYS SG : rot -160:sc= -1.84 USER MOD Set 1.3: A 440 HIS : no HE2:sc= -1.33 K(o=-6.8,f=-7.8) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -3.82 K(o=-6.8,f=-15!) USER MOD Single : A 419 CYS SG : rot 19:sc= 0.00452 USER MOD Single : A 421 ASN : amide:sc= -0.253 X(o=-0.25,f=0) USER MOD Single : A 427 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 432 THR OG1 : rot -21:sc= 0.46! USER MOD Single : A 434 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.00912) 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 21:sc= 0.142 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.203 1.844 -2.736 1.00 0.00 N ATOM 459 CA CYS A 419 8.260 2.303 -1.726 1.00 0.00 C ATOM 460 C CYS A 419 6.895 2.500 -2.356 1.00 0.00 C ATOM 461 O CYS A 419 6.777 2.640 -3.573 1.00 0.00 O ATOM 462 CB CYS A 419 8.734 3.609 -1.083 1.00 0.00 C ATOM 463 SG CYS A 419 10.514 3.693 -0.776 1.00 0.00 S ATOM 0 HA CYS A 419 8.195 1.546 -0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.450 4.440 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 419 8.209 3.745 -0.138 1.00 0.00 H new ATOM 0 HG CYS A 419 11.122 2.802 -1.501 1.00 0.00 H new ATOM 469 N PHE A 420 5.859 2.469 -1.532 1.00 0.00 N ATOM 470 CA PHE A 420 4.503 2.601 -2.032 1.00 0.00 C ATOM 471 C PHE A 420 3.732 3.707 -1.336 1.00 0.00 C ATOM 472 O PHE A 420 4.061 4.116 -0.223 1.00 0.00 O ATOM 473 CB PHE A 420 3.777 1.272 -1.875 1.00 0.00 C ATOM 474 CG PHE A 420 4.575 0.119 -2.404 1.00 0.00 C ATOM 475 CD1 PHE A 420 5.648 -0.392 -1.689 1.00 0.00 C ATOM 476 CD2 PHE A 420 4.260 -0.441 -3.624 1.00 0.00 C ATOM 477 CE1 PHE A 420 6.389 -1.444 -2.184 1.00 0.00 C ATOM 478 CE2 PHE A 420 4.992 -1.492 -4.126 1.00 0.00 C ATOM 479 CZ PHE A 420 6.060 -1.999 -3.407 1.00 0.00 C ATOM 0 H PHE A 420 5.932 2.354 -0.521 1.00 0.00 H new ATOM 0 HA PHE A 420 4.562 2.874 -3.086 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.556 1.104 -0.821 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.822 1.319 -2.397 1.00 0.00 H new ATOM 0 HD1 PHE A 420 5.906 0.039 -0.733 1.00 0.00 H new ATOM 0 HD2 PHE A 420 3.429 -0.050 -4.192 1.00 0.00 H new ATOM 0 HE1 PHE A 420 7.223 -1.833 -1.619 1.00 0.00 H new ATOM 0 HE2 PHE A 420 4.733 -1.922 -5.082 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.634 -2.825 -3.800 1.00 0.00 H new ATOM 489 N ASN A 421 2.698 4.180 -2.015 1.00 0.00 N ATOM 490 CA ASN A 421 1.850 5.244 -1.489 1.00 0.00 C ATOM 491 C ASN A 421 0.384 4.981 -1.817 1.00 0.00 C ATOM 492 O ASN A 421 0.033 4.726 -2.969 1.00 0.00 O ATOM 493 CB ASN A 421 2.279 6.596 -2.062 1.00 0.00 C ATOM 494 CG ASN A 421 1.466 7.748 -1.503 1.00 0.00 C ATOM 495 OD1 ASN A 421 0.966 8.590 -2.249 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.329 7.790 -0.183 1.00 0.00 N ATOM 0 H ASN A 421 2.423 3.843 -2.937 1.00 0.00 H new ATOM 0 HA ASN A 421 1.963 5.265 -0.405 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.334 6.761 -1.844 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.177 6.576 -3.147 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.792 8.541 0.250 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.761 7.071 0.398 1.00 0.00 H new ATOM 503 N CYS A 422 -0.469 5.048 -0.800 1.00 0.00 N ATOM 504 CA CYS A 422 -1.897 4.819 -0.991 1.00 0.00 C ATOM 505 C CYS A 422 -2.628 6.137 -1.240 1.00 0.00 C ATOM 506 O CYS A 422 -2.716 6.980 -0.347 1.00 0.00 O ATOM 507 CB CYS A 422 -2.496 4.118 0.232 1.00 0.00 C ATOM 508 SG CYS A 422 -4.234 3.657 0.037 1.00 0.00 S ATOM 0 H CYS A 422 -0.198 5.258 0.161 1.00 0.00 H new ATOM 0 HA CYS A 422 -2.021 4.179 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.914 3.221 0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.399 4.774 1.097 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.570 2.824 0.976 1.00 0.00 H new ATOM 513 N PRO A 423 -3.169 6.337 -2.455 1.00 0.00 N ATOM 514 CA PRO A 423 -3.896 7.561 -2.797 1.00 0.00 C ATOM 515 C PRO A 423 -5.301 7.591 -2.200 1.00 0.00 C ATOM 516 O PRO A 423 -6.041 8.556 -2.381 1.00 0.00 O ATOM 517 CB PRO A 423 -3.963 7.510 -4.322 1.00 0.00 C ATOM 518 CG PRO A 423 -3.958 6.056 -4.647 1.00 0.00 C ATOM 519 CD PRO A 423 -3.121 5.389 -3.586 1.00 0.00 C ATOM 0 HA PRO A 423 -3.406 8.452 -2.405 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.863 7.997 -4.696 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.113 8.021 -4.774 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.972 5.655 -4.652 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.541 5.881 -5.639 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.526 4.415 -3.310 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.099 5.224 -3.927 1.00 0.00 H new ATOM 527 N ILE A 424 -5.660 6.526 -1.489 1.00 0.00 N ATOM 528 CA ILE A 424 -6.970 6.429 -0.867 1.00 0.00 C ATOM 529 C ILE A 424 -6.894 6.739 0.628 1.00 0.00 C ATOM 530 O ILE A 424 -7.866 7.198 1.226 1.00 0.00 O ATOM 531 CB ILE A 424 -7.566 5.020 -1.067 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.843 4.767 -2.550 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.838 4.851 -0.249 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.710 3.315 -2.952 1.00 0.00 C ATOM 0 H ILE A 424 -5.058 5.718 -1.331 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.615 7.165 -1.347 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.839 4.286 -0.719 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.850 5.110 -2.786 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.154 5.365 -3.147 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.241 3.850 -0.405 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.612 4.990 0.808 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.574 5.591 -0.563 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.921 3.211 -4.016 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.696 2.972 -2.748 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -8.418 2.713 -2.382 1.00 0.00 H new ATOM 546 N CYS A 425 -5.736 6.475 1.227 1.00 0.00 N ATOM 547 CA CYS A 425 -5.541 6.719 2.653 1.00 0.00 C ATOM 548 C CYS A 425 -4.321 7.602 2.917 1.00 0.00 C ATOM 549 O CYS A 425 -4.077 8.007 4.054 1.00 0.00 O ATOM 550 CB CYS A 425 -5.394 5.388 3.388 1.00 0.00 C ATOM 551 SG CYS A 425 -6.759 4.244 3.094 1.00 0.00 S ATOM 0 H CYS A 425 -4.920 6.093 0.748 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.417 7.250 3.025 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.462 4.914 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.316 5.580 4.458 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.788 3.351 4.039 1.00 0.00 H new ATOM 556 N ASP A 426 -3.560 7.904 1.868 1.00 0.00 N ATOM 557 CA ASP A 426 -2.372 8.741 2.001 1.00 0.00 C ATOM 558 C ASP A 426 -1.352 8.098 2.935 1.00 0.00 C ATOM 559 O ASP A 426 -0.745 8.771 3.768 1.00 0.00 O ATOM 560 CB ASP A 426 -2.757 10.127 2.523 1.00 0.00 C ATOM 561 CG ASP A 426 -3.693 10.861 1.582 1.00 0.00 C ATOM 562 OD1 ASP A 426 -4.704 10.258 1.162 1.00 0.00 O ATOM 563 OD2 ASP A 426 -3.415 12.037 1.265 1.00 0.00 O ATOM 0 H ASP A 426 -3.745 7.582 0.918 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.918 8.843 1.015 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.233 10.025 3.498 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -1.855 10.721 2.669 1.00 0.00 H new ATOM 568 N LYS A 427 -1.167 6.789 2.791 1.00 0.00 N ATOM 569 CA LYS A 427 -0.221 6.054 3.622 1.00 0.00 C ATOM 570 C LYS A 427 0.925 5.492 2.786 1.00 0.00 C ATOM 571 O LYS A 427 0.714 4.990 1.682 1.00 0.00 O ATOM 572 CB LYS A 427 -0.933 4.917 4.356 1.00 0.00 C ATOM 573 CG LYS A 427 -1.530 5.332 5.691 1.00 0.00 C ATOM 574 CD LYS A 427 -0.884 4.589 6.851 1.00 0.00 C ATOM 575 CE LYS A 427 -1.916 4.155 7.880 1.00 0.00 C ATOM 576 NZ LYS A 427 -1.496 2.924 8.604 1.00 0.00 N ATOM 0 H LYS A 427 -1.660 6.216 2.106 1.00 0.00 H new ATOM 0 HA LYS A 427 0.195 6.749 4.352 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.726 4.526 3.719 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.226 4.104 4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -1.401 6.405 5.829 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -2.603 5.138 5.686 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -0.355 3.714 6.474 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -0.142 5.230 7.327 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -2.075 4.961 8.597 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -2.870 3.977 7.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -2.227 2.662 9.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -1.369 2.148 7.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -0.599 3.101 9.099 1.00 0.00 H new ATOM 590 N ILE A 428 2.138 5.572 3.324 1.00 0.00 N ATOM 591 CA ILE A 428 3.318 5.064 2.634 1.00 0.00 C ATOM 592 C ILE A 428 3.679 3.673 3.142 1.00 0.00 C ATOM 593 O ILE A 428 3.379 3.325 4.284 1.00 0.00 O ATOM 594 CB ILE A 428 4.527 6.000 2.822 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.139 7.442 2.487 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.691 5.544 1.955 1.00 0.00 C ATOM 597 CD1 ILE A 428 5.154 8.464 2.950 1.00 0.00 C ATOM 0 H ILE A 428 2.329 5.984 4.237 1.00 0.00 H new ATOM 0 HA ILE A 428 3.075 5.014 1.573 1.00 0.00 H new ATOM 0 HB ILE A 428 4.840 5.960 3.865 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.009 7.534 1.409 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.175 7.666 2.944 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.537 6.216 2.099 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.979 4.531 2.236 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.391 5.558 0.907 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.814 9.463 2.679 1.00 0.00 H new ATOM 0 HD12 ILE A 428 5.267 8.400 4.032 1.00 0.00 H new ATOM 0 HD13 ILE A 428 6.114 8.266 2.473 1.00 0.00 H new ATOM 609 N PHE A 429 4.314 2.874 2.290 1.00 0.00 N ATOM 610 CA PHE A 429 4.695 1.518 2.668 1.00 0.00 C ATOM 611 C PHE A 429 6.101 1.163 2.177 1.00 0.00 C ATOM 612 O PHE A 429 6.374 1.204 0.979 1.00 0.00 O ATOM 613 CB PHE A 429 3.687 0.514 2.105 1.00 0.00 C ATOM 614 CG PHE A 429 2.360 0.527 2.812 1.00 0.00 C ATOM 615 CD1 PHE A 429 2.247 0.044 4.105 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.229 1.023 2.182 1.00 0.00 C ATOM 617 CE1 PHE A 429 1.029 0.053 4.758 1.00 0.00 C ATOM 618 CE2 PHE A 429 0.009 1.034 2.830 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.092 0.549 4.119 1.00 0.00 C ATOM 0 H PHE A 429 4.574 3.140 1.340 1.00 0.00 H new ATOM 0 HA PHE A 429 4.697 1.470 3.757 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.527 0.727 1.048 1.00 0.00 H new ATOM 0 HB3 PHE A 429 4.112 -0.488 2.168 1.00 0.00 H new ATOM 0 HD1 PHE A 429 3.120 -0.344 4.609 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.302 1.405 1.174 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.953 -0.327 5.766 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.865 1.422 2.329 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.045 0.557 4.627 1.00 0.00 H new ATOM 629 N PRO A 430 7.011 0.792 3.099 1.00 0.00 N ATOM 630 CA PRO A 430 8.386 0.405 2.751 1.00 0.00 C ATOM 631 C PRO A 430 8.413 -0.760 1.765 1.00 0.00 C ATOM 632 O PRO A 430 7.433 -1.493 1.638 1.00 0.00 O ATOM 633 CB PRO A 430 9.003 -0.011 4.091 1.00 0.00 C ATOM 634 CG PRO A 430 8.158 0.649 5.125 1.00 0.00 C ATOM 635 CD PRO A 430 6.771 0.702 4.551 1.00 0.00 C ATOM 0 HA PRO A 430 8.927 1.215 2.262 1.00 0.00 H new ATOM 0 HB2 PRO A 430 8.997 -1.095 4.209 1.00 0.00 H new ATOM 0 HB3 PRO A 430 10.041 0.312 4.165 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.173 0.087 6.059 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.526 1.650 5.350 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.194 -0.186 4.810 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.214 1.563 4.921 1.00 0.00 H new ATOM 643 N ALA A 431 9.528 -0.920 1.055 1.00 0.00 N ATOM 644 CA ALA A 431 9.655 -1.994 0.069 1.00 0.00 C ATOM 645 C ALA A 431 9.321 -3.352 0.675 1.00 0.00 C ATOM 646 O ALA A 431 8.770 -4.221 -0.002 1.00 0.00 O ATOM 647 CB ALA A 431 11.062 -2.015 -0.509 1.00 0.00 C ATOM 0 H ALA A 431 10.352 -0.325 1.142 1.00 0.00 H new ATOM 0 HA ALA A 431 8.940 -1.797 -0.730 1.00 0.00 H new ATOM 0 HB1 ALA A 431 11.143 -2.819 -1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 431 11.271 -1.061 -0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.782 -2.181 0.292 1.00 0.00 H new ATOM 653 N THR A 432 9.637 -3.528 1.952 1.00 0.00 N ATOM 654 CA THR A 432 9.345 -4.781 2.637 1.00 0.00 C ATOM 655 C THR A 432 7.857 -4.874 2.962 1.00 0.00 C ATOM 656 O THR A 432 7.370 -5.918 3.398 1.00 0.00 O ATOM 657 CB THR A 432 10.171 -4.893 3.920 1.00 0.00 C ATOM 658 OG1 THR A 432 9.756 -6.010 4.687 1.00 0.00 O ATOM 659 CG2 THR A 432 10.075 -3.668 4.803 1.00 0.00 C ATOM 0 H THR A 432 10.093 -2.823 2.532 1.00 0.00 H new ATOM 0 HA THR A 432 9.612 -5.606 1.976 1.00 0.00 H new ATOM 0 HB THR A 432 11.204 -5.002 3.590 1.00 0.00 H new ATOM 0 HG1 THR A 432 8.846 -6.265 4.428 1.00 0.00 H new ATOM 0 HG21 THR A 432 10.684 -3.814 5.695 1.00 0.00 H new ATOM 0 HG22 THR A 432 10.435 -2.796 4.256 1.00 0.00 H new ATOM 0 HG23 THR A 432 9.037 -3.510 5.094 1.00 0.00 H new ATOM 667 N GLU A 433 7.139 -3.775 2.743 1.00 0.00 N ATOM 668 CA GLU A 433 5.711 -3.728 3.004 1.00 0.00 C ATOM 669 C GLU A 433 4.912 -3.810 1.708 1.00 0.00 C ATOM 670 O GLU A 433 3.730 -3.472 1.680 1.00 0.00 O ATOM 671 CB GLU A 433 5.352 -2.448 3.760 1.00 0.00 C ATOM 672 CG GLU A 433 5.236 -2.643 5.264 1.00 0.00 C ATOM 673 CD GLU A 433 6.545 -2.395 5.987 1.00 0.00 C ATOM 674 OE1 GLU A 433 7.489 -3.190 5.797 1.00 0.00 O ATOM 675 OE2 GLU A 433 6.626 -1.404 6.744 1.00 0.00 O ATOM 0 H GLU A 433 7.529 -2.904 2.384 1.00 0.00 H new ATOM 0 HA GLU A 433 5.453 -4.590 3.619 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.110 -1.691 3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.407 -2.063 3.378 1.00 0.00 H new ATOM 0 HG2 GLU A 433 4.475 -1.968 5.656 1.00 0.00 H new ATOM 0 HG3 GLU A 433 4.898 -3.659 5.470 1.00 0.00 H new ATOM 682 N LYS A 434 5.553 -4.273 0.637 1.00 0.00 N ATOM 683 CA LYS A 434 4.878 -4.408 -0.646 1.00 0.00 C ATOM 684 C LYS A 434 3.675 -5.329 -0.500 1.00 0.00 C ATOM 685 O LYS A 434 2.592 -5.048 -1.014 1.00 0.00 O ATOM 686 CB LYS A 434 5.838 -4.959 -1.702 1.00 0.00 C ATOM 687 CG LYS A 434 5.203 -5.129 -3.073 1.00 0.00 C ATOM 688 CD LYS A 434 6.222 -5.575 -4.108 1.00 0.00 C ATOM 689 CE LYS A 434 5.623 -6.574 -5.084 1.00 0.00 C ATOM 690 NZ LYS A 434 5.464 -7.923 -4.472 1.00 0.00 N ATOM 0 H LYS A 434 6.532 -4.559 0.634 1.00 0.00 H new ATOM 0 HA LYS A 434 4.539 -3.424 -0.969 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.694 -4.289 -1.788 1.00 0.00 H new ATOM 0 HB3 LYS A 434 6.220 -5.923 -1.366 1.00 0.00 H new ATOM 0 HG2 LYS A 434 4.398 -5.862 -3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.753 -4.187 -3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.591 -4.707 -4.655 1.00 0.00 H new ATOM 0 HD3 LYS A 434 7.079 -6.024 -3.606 1.00 0.00 H new ATOM 0 HE2 LYS A 434 4.652 -6.213 -5.423 1.00 0.00 H new ATOM 0 HE3 LYS A 434 6.261 -6.648 -5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 5.165 -8.602 -5.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 6.371 -8.229 -4.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 4.745 -7.881 -3.722 1.00 0.00 H new ATOM 704 N GLN A 435 3.876 -6.423 0.226 1.00 0.00 N ATOM 705 CA GLN A 435 2.813 -7.389 0.472 1.00 0.00 C ATOM 706 C GLN A 435 1.702 -6.744 1.296 1.00 0.00 C ATOM 707 O GLN A 435 0.521 -6.828 0.948 1.00 0.00 O ATOM 708 CB GLN A 435 3.363 -8.618 1.206 1.00 0.00 C ATOM 709 CG GLN A 435 4.788 -8.986 0.814 1.00 0.00 C ATOM 710 CD GLN A 435 5.125 -10.430 1.128 1.00 0.00 C ATOM 711 OE1 GLN A 435 5.286 -11.252 0.225 1.00 0.00 O ATOM 712 NE2 GLN A 435 5.234 -10.747 2.413 1.00 0.00 N ATOM 0 H GLN A 435 4.769 -6.663 0.656 1.00 0.00 H new ATOM 0 HA GLN A 435 2.406 -7.710 -0.487 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.328 -8.433 2.280 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.711 -9.469 1.008 1.00 0.00 H new ATOM 0 HG2 GLN A 435 4.925 -8.809 -0.253 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.485 -8.332 1.338 1.00 0.00 H new ATOM 0 HE21 GLN A 435 5.092 -10.034 3.128 1.00 0.00 H new ATOM 0 HE22 GLN A 435 5.459 -11.704 2.685 1.00 0.00 H new ATOM 721 N ILE A 436 2.095 -6.089 2.384 1.00 0.00 N ATOM 722 CA ILE A 436 1.142 -5.414 3.258 1.00 0.00 C ATOM 723 C ILE A 436 0.429 -4.304 2.502 1.00 0.00 C ATOM 724 O ILE A 436 -0.773 -4.094 2.669 1.00 0.00 O ATOM 725 CB ILE A 436 1.824 -4.807 4.507 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.985 -5.684 4.990 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.806 -4.616 5.621 1.00 0.00 C ATOM 728 CD1 ILE A 436 2.657 -7.161 5.044 1.00 0.00 C ATOM 0 H ILE A 436 3.068 -6.011 2.682 1.00 0.00 H new ATOM 0 HA ILE A 436 0.427 -6.168 3.588 1.00 0.00 H new ATOM 0 HB ILE A 436 2.233 -3.835 4.229 1.00 0.00 H new ATOM 0 HG12 ILE A 436 3.839 -5.535 4.329 1.00 0.00 H new ATOM 0 HG13 ILE A 436 3.289 -5.353 5.983 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.298 -4.188 6.494 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.018 -3.943 5.283 1.00 0.00 H new ATOM 0 HG23 ILE A 436 0.371 -5.580 5.885 1.00 0.00 H new ATOM 0 HD11 ILE A 436 3.528 -7.715 5.395 1.00 0.00 H new ATOM 0 HD12 ILE A 436 1.824 -7.324 5.728 1.00 0.00 H new ATOM 0 HD13 ILE A 436 2.383 -7.509 4.048 1.00 0.00 H new ATOM 740 N PHE A 437 1.181 -3.599 1.665 1.00 0.00 N ATOM 741 CA PHE A 437 0.628 -2.513 0.871 1.00 0.00 C ATOM 742 C PHE A 437 -0.446 -3.040 -0.070 1.00 0.00 C ATOM 743 O PHE A 437 -1.532 -2.474 -0.163 1.00 0.00 O ATOM 744 CB PHE A 437 1.738 -1.817 0.076 1.00 0.00 C ATOM 745 CG PHE A 437 1.231 -0.944 -1.039 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.326 0.073 -0.784 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.657 -1.145 -2.341 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.142 0.875 -1.806 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.193 -0.349 -3.368 1.00 0.00 C ATOM 750 CZ PHE A 437 0.291 0.664 -3.101 1.00 0.00 C ATOM 0 H PHE A 437 2.177 -3.762 1.520 1.00 0.00 H new ATOM 0 HA PHE A 437 0.174 -1.786 1.544 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.334 -1.210 0.757 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.402 -2.574 -0.341 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.018 0.241 0.226 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.362 -1.935 -2.555 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.846 1.666 -1.593 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.534 -0.517 -4.379 1.00 0.00 H new ATOM 0 HZ PHE A 437 -0.074 1.289 -3.903 1.00 0.00 H new ATOM 760 N GLU A 438 -0.138 -4.135 -0.762 1.00 0.00 N ATOM 761 CA GLU A 438 -1.087 -4.736 -1.693 1.00 0.00 C ATOM 762 C GLU A 438 -2.374 -5.102 -0.967 1.00 0.00 C ATOM 763 O GLU A 438 -3.471 -4.859 -1.470 1.00 0.00 O ATOM 764 CB GLU A 438 -0.476 -5.978 -2.349 1.00 0.00 C ATOM 765 CG GLU A 438 -0.218 -5.813 -3.838 1.00 0.00 C ATOM 766 CD GLU A 438 0.778 -6.825 -4.371 1.00 0.00 C ATOM 767 OE1 GLU A 438 1.997 -6.585 -4.234 1.00 0.00 O ATOM 768 OE2 GLU A 438 0.340 -7.854 -4.927 1.00 0.00 O ATOM 0 H GLU A 438 0.756 -4.621 -0.696 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.318 -4.010 -2.473 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.463 -6.218 -1.850 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.144 -6.826 -2.196 1.00 0.00 H new ATOM 0 HG2 GLU A 438 -1.158 -5.914 -4.380 1.00 0.00 H new ATOM 0 HG3 GLU A 438 0.154 -4.806 -4.030 1.00 0.00 H new ATOM 775 N ASP A 439 -2.235 -5.666 0.228 1.00 0.00 N ATOM 776 CA ASP A 439 -3.395 -6.037 1.026 1.00 0.00 C ATOM 777 C ASP A 439 -4.141 -4.782 1.470 1.00 0.00 C ATOM 778 O ASP A 439 -5.372 -4.758 1.524 1.00 0.00 O ATOM 779 CB ASP A 439 -2.966 -6.856 2.246 1.00 0.00 C ATOM 780 CG ASP A 439 -3.218 -8.340 2.062 1.00 0.00 C ATOM 781 OD1 ASP A 439 -3.136 -8.819 0.912 1.00 0.00 O ATOM 782 OD2 ASP A 439 -3.499 -9.023 3.070 1.00 0.00 O ATOM 0 H ASP A 439 -1.336 -5.875 0.662 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.059 -6.649 0.416 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -1.906 -6.691 2.437 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -3.506 -6.504 3.125 1.00 0.00 H new ATOM 787 N HIS A 440 -3.377 -3.736 1.778 1.00 0.00 N ATOM 788 CA HIS A 440 -3.949 -2.467 2.211 1.00 0.00 C ATOM 789 C HIS A 440 -4.768 -1.833 1.093 1.00 0.00 C ATOM 790 O HIS A 440 -5.897 -1.393 1.311 1.00 0.00 O ATOM 791 CB HIS A 440 -2.837 -1.512 2.652 1.00 0.00 C ATOM 792 CG HIS A 440 -3.337 -0.173 3.100 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.965 0.049 4.306 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.286 1.033 2.478 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.268 1.352 4.376 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.876 1.993 3.293 1.00 0.00 N ATOM 0 H HIS A 440 -2.358 -3.744 1.735 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.610 -2.660 3.056 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.277 -1.972 3.466 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.141 -1.372 1.825 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -4.164 -0.653 5.018 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.856 1.217 1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.769 1.817 5.212 1.00 0.00 H new ATOM 804 N VAL A 441 -4.198 -1.797 -0.109 1.00 0.00 N ATOM 805 CA VAL A 441 -4.894 -1.224 -1.257 1.00 0.00 C ATOM 806 C VAL A 441 -6.106 -2.076 -1.613 1.00 0.00 C ATOM 807 O VAL A 441 -7.128 -1.564 -2.069 1.00 0.00 O ATOM 808 CB VAL A 441 -3.988 -1.098 -2.507 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.412 0.098 -3.345 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.521 -0.975 -2.128 1.00 0.00 C ATOM 0 H VAL A 441 -3.265 -2.154 -0.312 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.201 -0.220 -0.964 1.00 0.00 H new ATOM 0 HB VAL A 441 -4.105 -2.010 -3.093 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.767 0.176 -4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.446 -0.031 -3.666 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.327 1.007 -2.750 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.918 -0.889 -3.032 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.378 -0.088 -1.510 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.214 -1.860 -1.570 1.00 0.00 H new ATOM 820 N PHE A 442 -5.981 -3.382 -1.392 1.00 0.00 N ATOM 821 CA PHE A 442 -7.064 -4.314 -1.677 1.00 0.00 C ATOM 822 C PHE A 442 -8.276 -4.016 -0.803 1.00 0.00 C ATOM 823 O PHE A 442 -9.412 -4.025 -1.275 1.00 0.00 O ATOM 824 CB PHE A 442 -6.597 -5.755 -1.451 1.00 0.00 C ATOM 825 CG PHE A 442 -6.343 -6.512 -2.723 1.00 0.00 C ATOM 826 CD1 PHE A 442 -7.337 -6.635 -3.680 1.00 0.00 C ATOM 827 CD2 PHE A 442 -5.112 -7.101 -2.960 1.00 0.00 C ATOM 828 CE1 PHE A 442 -7.108 -7.332 -4.850 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.876 -7.800 -4.128 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.876 -7.915 -5.074 1.00 0.00 C ATOM 0 H PHE A 442 -5.139 -3.818 -1.016 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.352 -4.194 -2.721 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.683 -5.743 -0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.350 -6.285 -0.867 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -8.302 -6.181 -3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.327 -7.013 -2.223 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -7.891 -7.421 -5.589 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.912 -8.255 -4.301 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.695 -8.460 -5.988 1.00 0.00 H new ATOM 840 N CYS A 443 -8.025 -3.746 0.476 1.00 0.00 N ATOM 841 CA CYS A 443 -9.099 -3.441 1.416 1.00 0.00 C ATOM 842 C CYS A 443 -9.957 -2.290 0.902 1.00 0.00 C ATOM 843 O CYS A 443 -11.154 -2.219 1.180 1.00 0.00 O ATOM 844 CB CYS A 443 -8.518 -3.082 2.787 1.00 0.00 C ATOM 845 SG CYS A 443 -9.666 -3.331 4.162 1.00 0.00 S ATOM 0 H CYS A 443 -7.090 -3.732 0.884 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.726 -4.327 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.625 -3.682 2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.203 -2.039 2.775 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.085 -3.003 5.278 1.00 0.00 H new ATOM 851 N HIS A 444 -9.332 -1.394 0.150 1.00 0.00 N ATOM 852 CA HIS A 444 -10.027 -0.242 -0.411 1.00 0.00 C ATOM 853 C HIS A 444 -10.826 -0.629 -1.653 1.00 0.00 C ATOM 854 O HIS A 444 -11.733 0.092 -2.067 1.00 0.00 O ATOM 855 CB HIS A 444 -9.018 0.856 -0.751 1.00 0.00 C ATOM 856 CG HIS A 444 -8.007 1.079 0.329 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.296 0.996 1.673 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.685 1.372 0.248 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.167 1.236 2.351 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.160 1.469 1.532 1.00 0.00 N ATOM 0 H HIS A 444 -8.341 -1.443 -0.087 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.729 0.131 0.335 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.502 0.594 -1.675 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.553 1.787 -0.938 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.208 0.789 2.080 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.129 1.508 -0.668 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.091 1.238 3.428 1.00 0.00 H new ATOM 868 N SER A 445 -10.487 -1.772 -2.244 1.00 0.00 N ATOM 869 CA SER A 445 -11.178 -2.250 -3.436 1.00 0.00 C ATOM 870 C SER A 445 -12.215 -3.317 -3.087 1.00 0.00 C ATOM 871 O SER A 445 -13.083 -3.637 -3.899 1.00 0.00 O ATOM 872 CB SER A 445 -10.171 -2.814 -4.440 1.00 0.00 C ATOM 873 OG SER A 445 -9.234 -3.662 -3.801 1.00 0.00 O ATOM 0 H SER A 445 -9.739 -2.383 -1.917 1.00 0.00 H new ATOM 0 HA SER A 445 -11.698 -1.403 -3.883 1.00 0.00 H new ATOM 0 HB2 SER A 445 -10.698 -3.369 -5.216 1.00 0.00 H new ATOM 0 HB3 SER A 445 -9.648 -1.995 -4.934 1.00 0.00 H new ATOM 0 HG SER A 445 -9.601 -3.970 -2.946 1.00 0.00 H new ATOM 879 N LEU A 446 -12.124 -3.864 -1.877 1.00 0.00 N ATOM 880 CA LEU A 446 -13.060 -4.892 -1.433 1.00 0.00 C ATOM 881 C LEU A 446 -14.181 -4.281 -0.598 1.00 0.00 C ATOM 882 O LEU A 446 -13.883 -3.752 0.493 1.00 0.00 O ATOM 883 CB LEU A 446 -12.330 -5.965 -0.620 1.00 0.00 C ATOM 884 CG LEU A 446 -11.191 -6.676 -1.355 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.657 -7.830 -0.520 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.660 -7.175 -2.714 1.00 0.00 C ATOM 887 OXT LEU A 446 -15.346 -4.336 -1.043 1.00 0.00 O ATOM 0 H LEU A 446 -11.414 -3.613 -1.189 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.498 -5.354 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -11.927 -5.504 0.282 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -13.056 -6.712 -0.299 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.384 -5.960 -1.512 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.848 -8.324 -1.058 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.282 -7.449 0.430 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.458 -8.545 -0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.836 -7.678 -3.221 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.485 -7.875 -2.580 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.995 -6.330 -3.316 1.00 0.00 H new