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 157:sc= -0.161 USER MOD Set 1.2: A 425 CYS SG : rot -159:sc= -1.84 USER MOD Set 1.3: A 440 HIS :FLIP no HD1:sc= -3.53 F(o=-11,f=-9.9) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -4.38 K(o=-9.9,f=-17!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.023 X(o=-0.023,f=-0.044) 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+ -149:sc= -0.276 (180deg=-1.57!) 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 9.237 2.316 -2.722 1.00 0.00 N ATOM 459 CA CYS A 419 8.271 2.846 -1.767 1.00 0.00 C ATOM 460 C CYS A 419 6.874 2.881 -2.379 1.00 0.00 C ATOM 461 O CYS A 419 6.716 2.770 -3.594 1.00 0.00 O ATOM 462 CB CYS A 419 8.682 4.249 -1.313 1.00 0.00 C ATOM 463 SG CYS A 419 8.639 5.494 -2.624 1.00 0.00 S ATOM 0 HA CYS A 419 8.254 2.187 -0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.022 4.565 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.691 4.205 -0.902 1.00 0.00 H new ATOM 0 HG CYS A 419 9.000 6.646 -2.141 1.00 0.00 H new ATOM 469 N PHE A 420 5.863 3.034 -1.531 1.00 0.00 N ATOM 470 CA PHE A 420 4.483 3.081 -1.994 1.00 0.00 C ATOM 471 C PHE A 420 3.697 4.165 -1.266 1.00 0.00 C ATOM 472 O PHE A 420 4.000 4.504 -0.123 1.00 0.00 O ATOM 473 CB PHE A 420 3.809 1.724 -1.786 1.00 0.00 C ATOM 474 CG PHE A 420 4.509 0.592 -2.482 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.510 0.509 -3.865 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.165 -0.388 -1.755 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.153 -0.530 -4.509 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.809 -1.429 -2.393 1.00 0.00 C ATOM 479 CZ PHE A 420 5.803 -1.501 -3.772 1.00 0.00 C ATOM 0 H PHE A 420 5.974 3.127 -0.521 1.00 0.00 H new ATOM 0 HA PHE A 420 4.493 3.319 -3.058 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.763 1.510 -0.718 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.781 1.780 -2.144 1.00 0.00 H new ATOM 0 HD1 PHE A 420 4.002 1.265 -4.446 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.173 -0.337 -0.676 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.148 -0.583 -5.588 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.317 -2.186 -1.814 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.306 -2.315 -4.273 1.00 0.00 H new ATOM 489 N ASN A 421 2.685 4.704 -1.937 1.00 0.00 N ATOM 490 CA ASN A 421 1.849 5.749 -1.356 1.00 0.00 C ATOM 491 C ASN A 421 0.385 5.536 -1.723 1.00 0.00 C ATOM 492 O ASN A 421 0.004 5.650 -2.888 1.00 0.00 O ATOM 493 CB ASN A 421 2.315 7.128 -1.831 1.00 0.00 C ATOM 494 CG ASN A 421 2.465 8.113 -0.688 1.00 0.00 C ATOM 495 OD1 ASN A 421 3.496 8.770 -0.551 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.434 8.219 0.141 1.00 0.00 N ATOM 0 H ASN A 421 2.423 4.434 -2.885 1.00 0.00 H new ATOM 0 HA ASN A 421 1.944 5.698 -0.271 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.269 7.028 -2.348 1.00 0.00 H new ATOM 0 HB3 ASN A 421 1.600 7.521 -2.554 1.00 0.00 H new ATOM 0 HD21 ASN A 421 1.478 8.865 0.929 1.00 0.00 H new ATOM 0 HD22 ASN A 421 0.598 7.655 -0.010 1.00 0.00 H new ATOM 503 N CYS A 422 -0.434 5.222 -0.723 1.00 0.00 N ATOM 504 CA CYS A 422 -1.857 4.992 -0.949 1.00 0.00 C ATOM 505 C CYS A 422 -2.606 6.313 -1.114 1.00 0.00 C ATOM 506 O CYS A 422 -2.724 7.086 -0.164 1.00 0.00 O ATOM 507 CB CYS A 422 -2.459 4.204 0.218 1.00 0.00 C ATOM 508 SG CYS A 422 -4.196 3.753 -0.016 1.00 0.00 S ATOM 0 H CYS A 422 -0.138 5.121 0.248 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.961 4.415 -1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.876 3.296 0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.368 4.796 1.128 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.480 2.722 0.723 1.00 0.00 H new ATOM 513 N PRO A 423 -3.131 6.595 -2.321 1.00 0.00 N ATOM 514 CA PRO A 423 -3.876 7.828 -2.588 1.00 0.00 C ATOM 515 C PRO A 423 -5.275 7.798 -1.981 1.00 0.00 C ATOM 516 O PRO A 423 -6.015 8.780 -2.056 1.00 0.00 O ATOM 517 CB PRO A 423 -3.961 7.889 -4.123 1.00 0.00 C ATOM 518 CG PRO A 423 -3.122 6.756 -4.629 1.00 0.00 C ATOM 519 CD PRO A 423 -3.053 5.751 -3.517 1.00 0.00 C ATOM 0 HA PRO A 423 -3.386 8.696 -2.147 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.993 7.791 -4.461 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.592 8.844 -4.496 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -3.562 6.316 -5.524 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -2.125 7.102 -4.902 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.875 5.037 -3.564 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.128 5.175 -3.548 1.00 0.00 H new ATOM 527 N ILE A 424 -5.634 6.666 -1.386 1.00 0.00 N ATOM 528 CA ILE A 424 -6.944 6.505 -0.772 1.00 0.00 C ATOM 529 C ILE A 424 -6.889 6.766 0.732 1.00 0.00 C ATOM 530 O ILE A 424 -7.873 7.200 1.331 1.00 0.00 O ATOM 531 CB ILE A 424 -7.495 5.087 -1.024 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.723 4.864 -2.521 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.784 4.865 -0.247 1.00 0.00 C ATOM 534 CD1 ILE A 424 -6.638 4.040 -3.180 1.00 0.00 C ATOM 0 H ILE A 424 -5.033 5.845 -1.316 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.608 7.238 -1.231 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.759 4.363 -0.674 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.683 4.368 -2.664 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.787 5.831 -3.019 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.156 3.859 -0.439 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.591 4.983 0.819 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.530 5.594 -0.564 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -6.864 3.922 -4.240 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -5.679 4.545 -3.068 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -6.589 3.059 -2.708 1.00 0.00 H new ATOM 546 N CYS A 425 -5.740 6.488 1.339 1.00 0.00 N ATOM 547 CA CYS A 425 -5.570 6.682 2.776 1.00 0.00 C ATOM 548 C CYS A 425 -4.371 7.575 3.094 1.00 0.00 C ATOM 549 O CYS A 425 -4.162 7.953 4.247 1.00 0.00 O ATOM 550 CB CYS A 425 -5.411 5.328 3.466 1.00 0.00 C ATOM 551 SG CYS A 425 -6.724 4.154 3.066 1.00 0.00 S ATOM 0 H CYS A 425 -4.914 6.128 0.860 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.462 7.184 3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.451 4.896 3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.387 5.480 4.545 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.780 3.236 3.984 1.00 0.00 H new ATOM 556 N ASP A 426 -3.585 7.910 2.074 1.00 0.00 N ATOM 557 CA ASP A 426 -2.411 8.756 2.260 1.00 0.00 C ATOM 558 C ASP A 426 -1.384 8.073 3.157 1.00 0.00 C ATOM 559 O ASP A 426 -0.708 8.725 3.953 1.00 0.00 O ATOM 560 CB ASP A 426 -2.816 10.106 2.857 1.00 0.00 C ATOM 561 CG ASP A 426 -3.057 11.160 1.794 1.00 0.00 C ATOM 562 OD1 ASP A 426 -2.072 11.625 1.186 1.00 0.00 O ATOM 563 OD2 ASP A 426 -4.232 11.521 1.572 1.00 0.00 O ATOM 0 H ASP A 426 -3.740 7.609 1.112 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.957 8.923 1.283 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.721 9.980 3.452 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.034 10.450 3.535 1.00 0.00 H new ATOM 568 N LYS A 427 -1.273 6.756 3.021 1.00 0.00 N ATOM 569 CA LYS A 427 -0.328 5.982 3.817 1.00 0.00 C ATOM 570 C LYS A 427 0.832 5.491 2.958 1.00 0.00 C ATOM 571 O LYS A 427 0.633 5.039 1.830 1.00 0.00 O ATOM 572 CB LYS A 427 -1.033 4.792 4.470 1.00 0.00 C ATOM 573 CG LYS A 427 -1.897 5.174 5.661 1.00 0.00 C ATOM 574 CD LYS A 427 -2.642 3.970 6.220 1.00 0.00 C ATOM 575 CE LYS A 427 -2.460 3.848 7.725 1.00 0.00 C ATOM 576 NZ LYS A 427 -3.645 4.355 8.471 1.00 0.00 N ATOM 0 H LYS A 427 -1.826 6.202 2.367 1.00 0.00 H new ATOM 0 HA LYS A 427 0.070 6.632 4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.655 4.296 3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.284 4.069 4.793 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -1.272 5.610 6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -2.613 5.939 5.362 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -3.703 4.058 5.987 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -2.283 3.062 5.735 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -2.286 2.804 7.986 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -1.574 4.405 8.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -3.481 4.254 9.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -3.796 5.358 8.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -4.486 3.807 8.200 1.00 0.00 H new ATOM 590 N ILE A 428 2.043 5.582 3.496 1.00 0.00 N ATOM 591 CA ILE A 428 3.232 5.147 2.776 1.00 0.00 C ATOM 592 C ILE A 428 3.646 3.742 3.202 1.00 0.00 C ATOM 593 O ILE A 428 3.604 3.405 4.385 1.00 0.00 O ATOM 594 CB ILE A 428 4.415 6.109 3.002 1.00 0.00 C ATOM 595 CG1 ILE A 428 3.980 7.557 2.759 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.581 5.740 2.096 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.448 8.515 3.832 1.00 0.00 C ATOM 0 H ILE A 428 2.226 5.953 4.428 1.00 0.00 H new ATOM 0 HA ILE A 428 2.976 5.145 1.717 1.00 0.00 H new ATOM 0 HB ILE A 428 4.743 6.018 4.037 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.366 7.887 1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 428 2.892 7.596 2.697 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.408 6.429 2.268 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.905 4.723 2.316 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.267 5.804 1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.104 9.522 3.596 1.00 0.00 H new ATOM 0 HD12 ILE A 428 4.041 8.209 4.796 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.537 8.505 3.879 1.00 0.00 H new ATOM 609 N PHE A 429 4.044 2.926 2.231 1.00 0.00 N ATOM 610 CA PHE A 429 4.465 1.557 2.509 1.00 0.00 C ATOM 611 C PHE A 429 5.797 1.244 1.826 1.00 0.00 C ATOM 612 O PHE A 429 5.924 1.378 0.608 1.00 0.00 O ATOM 613 CB PHE A 429 3.397 0.569 2.036 1.00 0.00 C ATOM 614 CG PHE A 429 2.041 0.808 2.640 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.777 0.435 3.948 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.031 1.403 1.899 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.530 0.650 4.506 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.216 1.620 2.452 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.467 1.243 3.756 1.00 0.00 C ATOM 0 H PHE A 429 4.084 3.188 1.246 1.00 0.00 H new ATOM 0 HA PHE A 429 4.597 1.457 3.586 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.317 0.627 0.951 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.719 -0.444 2.278 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.554 -0.029 4.538 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.222 1.700 0.878 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.336 0.355 5.527 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.994 2.084 1.864 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.442 1.411 4.189 1.00 0.00 H new ATOM 629 N PRO A 430 6.812 0.814 2.600 1.00 0.00 N ATOM 630 CA PRO A 430 8.133 0.477 2.056 1.00 0.00 C ATOM 631 C PRO A 430 8.074 -0.717 1.109 1.00 0.00 C ATOM 632 O PRO A 430 7.144 -1.521 1.167 1.00 0.00 O ATOM 633 CB PRO A 430 8.968 0.142 3.295 1.00 0.00 C ATOM 634 CG PRO A 430 7.974 -0.211 4.347 1.00 0.00 C ATOM 635 CD PRO A 430 6.754 0.616 4.060 1.00 0.00 C ATOM 0 HA PRO A 430 8.549 1.293 1.465 1.00 0.00 H new ATOM 0 HB2 PRO A 430 9.648 -0.688 3.100 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.580 0.991 3.600 1.00 0.00 H new ATOM 0 HG2 PRO A 430 7.739 -1.275 4.320 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.366 0.004 5.341 1.00 0.00 H new ATOM 0 HD2 PRO A 430 5.841 0.102 4.360 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.777 1.565 4.596 1.00 0.00 H new ATOM 643 N ALA A 431 9.067 -0.824 0.230 1.00 0.00 N ATOM 644 CA ALA A 431 9.121 -1.918 -0.735 1.00 0.00 C ATOM 645 C ALA A 431 9.008 -3.272 -0.041 1.00 0.00 C ATOM 646 O ALA A 431 8.438 -4.214 -0.591 1.00 0.00 O ATOM 647 CB ALA A 431 10.406 -1.844 -1.545 1.00 0.00 C ATOM 0 H ALA A 431 9.845 -0.167 0.166 1.00 0.00 H new ATOM 0 HA ALA A 431 8.272 -1.815 -1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.433 -2.666 -2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.445 -0.895 -2.080 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.263 -1.918 -0.875 1.00 0.00 H new ATOM 653 N THR A 432 9.540 -3.362 1.173 1.00 0.00 N ATOM 654 CA THR A 432 9.482 -4.601 1.940 1.00 0.00 C ATOM 655 C THR A 432 8.064 -4.855 2.435 1.00 0.00 C ATOM 656 O THR A 432 7.672 -5.999 2.664 1.00 0.00 O ATOM 657 CB THR A 432 10.451 -4.545 3.123 1.00 0.00 C ATOM 658 OG1 THR A 432 10.353 -5.721 3.906 1.00 0.00 O ATOM 659 CG2 THR A 432 10.211 -3.363 4.038 1.00 0.00 C ATOM 0 H THR A 432 10.015 -2.594 1.646 1.00 0.00 H new ATOM 0 HA THR A 432 9.776 -5.422 1.287 1.00 0.00 H new ATOM 0 HB THR A 432 11.442 -4.446 2.681 1.00 0.00 H new ATOM 0 HG1 THR A 432 10.981 -5.668 4.657 1.00 0.00 H new ATOM 0 HG21 THR A 432 10.932 -3.383 4.855 1.00 0.00 H new ATOM 0 HG22 THR A 432 10.327 -2.437 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 432 9.201 -3.416 4.444 1.00 0.00 H new ATOM 667 N GLU A 433 7.294 -3.780 2.587 1.00 0.00 N ATOM 668 CA GLU A 433 5.915 -3.891 3.040 1.00 0.00 C ATOM 669 C GLU A 433 4.960 -3.985 1.853 1.00 0.00 C ATOM 670 O GLU A 433 3.756 -3.780 1.999 1.00 0.00 O ATOM 671 CB GLU A 433 5.542 -2.693 3.914 1.00 0.00 C ATOM 672 CG GLU A 433 5.942 -2.855 5.372 1.00 0.00 C ATOM 673 CD GLU A 433 5.216 -1.889 6.286 1.00 0.00 C ATOM 674 OE1 GLU A 433 5.684 -0.739 6.428 1.00 0.00 O ATOM 675 OE2 GLU A 433 4.177 -2.280 6.860 1.00 0.00 O ATOM 0 H GLU A 433 7.603 -2.826 2.403 1.00 0.00 H new ATOM 0 HA GLU A 433 5.826 -4.803 3.631 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.018 -1.799 3.512 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.465 -2.533 3.857 1.00 0.00 H new ATOM 0 HG2 GLU A 433 5.734 -3.877 5.691 1.00 0.00 H new ATOM 0 HG3 GLU A 433 7.017 -2.703 5.469 1.00 0.00 H new ATOM 682 N LYS A 434 5.501 -4.303 0.677 1.00 0.00 N ATOM 683 CA LYS A 434 4.689 -4.429 -0.527 1.00 0.00 C ATOM 684 C LYS A 434 3.557 -5.420 -0.299 1.00 0.00 C ATOM 685 O LYS A 434 2.458 -5.259 -0.829 1.00 0.00 O ATOM 686 CB LYS A 434 5.551 -4.878 -1.708 1.00 0.00 C ATOM 687 CG LYS A 434 4.880 -4.688 -3.058 1.00 0.00 C ATOM 688 CD LYS A 434 5.876 -4.813 -4.199 1.00 0.00 C ATOM 689 CE LYS A 434 6.008 -6.254 -4.667 1.00 0.00 C ATOM 690 NZ LYS A 434 6.714 -7.102 -3.668 1.00 0.00 N ATOM 0 H LYS A 434 6.496 -4.477 0.535 1.00 0.00 H new ATOM 0 HA LYS A 434 4.261 -3.454 -0.758 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.488 -4.321 -1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.804 -5.931 -1.583 1.00 0.00 H new ATOM 0 HG2 LYS A 434 4.090 -5.429 -3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.405 -3.708 -3.094 1.00 0.00 H new ATOM 0 HD2 LYS A 434 5.557 -4.186 -5.032 1.00 0.00 H new ATOM 0 HD3 LYS A 434 6.849 -4.443 -3.876 1.00 0.00 H new ATOM 0 HE2 LYS A 434 5.017 -6.666 -4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 434 6.550 -6.280 -5.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 7.238 -7.854 -4.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 7.378 -6.516 -3.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 6.019 -7.529 -3.023 1.00 0.00 H new ATOM 704 N GLN A 435 3.832 -6.441 0.505 1.00 0.00 N ATOM 705 CA GLN A 435 2.833 -7.453 0.820 1.00 0.00 C ATOM 706 C GLN A 435 1.681 -6.819 1.594 1.00 0.00 C ATOM 707 O GLN A 435 0.508 -6.982 1.241 1.00 0.00 O ATOM 708 CB GLN A 435 3.460 -8.585 1.642 1.00 0.00 C ATOM 709 CG GLN A 435 4.900 -8.902 1.259 1.00 0.00 C ATOM 710 CD GLN A 435 5.353 -10.257 1.767 1.00 0.00 C ATOM 711 OE1 GLN A 435 5.841 -11.089 1.002 1.00 0.00 O ATOM 712 NE2 GLN A 435 5.192 -10.486 3.066 1.00 0.00 N ATOM 0 H GLN A 435 4.738 -6.589 0.950 1.00 0.00 H new ATOM 0 HA GLN A 435 2.450 -7.872 -0.111 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.426 -8.316 2.698 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.856 -9.485 1.523 1.00 0.00 H new ATOM 0 HG2 GLN A 435 4.998 -8.873 0.174 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.557 -8.130 1.659 1.00 0.00 H new ATOM 0 HE21 GLN A 435 4.783 -9.768 3.664 1.00 0.00 H new ATOM 0 HE22 GLN A 435 5.477 -11.380 3.465 1.00 0.00 H new ATOM 721 N ILE A 436 2.029 -6.070 2.636 1.00 0.00 N ATOM 722 CA ILE A 436 1.035 -5.386 3.449 1.00 0.00 C ATOM 723 C ILE A 436 0.379 -4.278 2.642 1.00 0.00 C ATOM 724 O ILE A 436 -0.811 -4.002 2.792 1.00 0.00 O ATOM 725 CB ILE A 436 1.660 -4.785 4.723 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.485 -5.841 5.460 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.574 -4.223 5.630 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.970 -5.747 5.185 1.00 0.00 C ATOM 0 H ILE A 436 2.993 -5.923 2.936 1.00 0.00 H new ATOM 0 HA ILE A 436 0.289 -6.123 3.748 1.00 0.00 H new ATOM 0 HB ILE A 436 2.324 -3.970 4.435 1.00 0.00 H new ATOM 0 HG12 ILE A 436 2.315 -5.740 6.532 1.00 0.00 H new ATOM 0 HG13 ILE A 436 2.132 -6.832 5.173 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.030 -3.802 6.526 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.026 -3.443 5.101 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.112 -5.021 5.913 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.493 -6.526 5.740 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.151 -5.878 4.118 1.00 0.00 H new ATOM 0 HD13 ILE A 436 4.337 -4.770 5.498 1.00 0.00 H new ATOM 740 N PHE A 437 1.166 -3.654 1.769 1.00 0.00 N ATOM 741 CA PHE A 437 0.663 -2.588 0.919 1.00 0.00 C ATOM 742 C PHE A 437 -0.382 -3.139 -0.042 1.00 0.00 C ATOM 743 O PHE A 437 -1.450 -2.555 -0.215 1.00 0.00 O ATOM 744 CB PHE A 437 1.809 -1.938 0.137 1.00 0.00 C ATOM 745 CG PHE A 437 1.345 -0.970 -0.914 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.331 -0.068 -0.639 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.915 -0.967 -2.176 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.106 0.821 -1.600 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.481 -0.081 -3.145 1.00 0.00 C ATOM 750 CZ PHE A 437 0.469 0.813 -2.855 1.00 0.00 C ATOM 0 H PHE A 437 2.154 -3.871 1.635 1.00 0.00 H new ATOM 0 HA PHE A 437 0.201 -1.828 1.549 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.465 -1.417 0.835 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.404 -2.719 -0.337 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.124 -0.060 0.340 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.707 -1.664 -2.406 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.896 1.521 -1.371 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.932 -0.088 -4.126 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.128 1.506 -3.610 1.00 0.00 H new ATOM 760 N GLU A 438 -0.069 -4.279 -0.655 1.00 0.00 N ATOM 761 CA GLU A 438 -0.988 -4.917 -1.586 1.00 0.00 C ATOM 762 C GLU A 438 -2.300 -5.229 -0.883 1.00 0.00 C ATOM 763 O GLU A 438 -3.380 -4.976 -1.416 1.00 0.00 O ATOM 764 CB GLU A 438 -0.375 -6.201 -2.148 1.00 0.00 C ATOM 765 CG GLU A 438 0.678 -5.955 -3.216 1.00 0.00 C ATOM 766 CD GLU A 438 0.081 -5.476 -4.524 1.00 0.00 C ATOM 767 OE1 GLU A 438 -0.972 -6.011 -4.928 1.00 0.00 O ATOM 768 OE2 GLU A 438 0.666 -4.562 -5.144 1.00 0.00 O ATOM 0 H GLU A 438 0.812 -4.776 -0.522 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.179 -4.234 -2.414 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.073 -6.768 -1.332 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.169 -6.819 -2.567 1.00 0.00 H new ATOM 0 HG2 GLU A 438 1.391 -5.215 -2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.235 -6.876 -3.391 1.00 0.00 H new ATOM 775 N ASP A 439 -2.196 -5.759 0.332 1.00 0.00 N ATOM 776 CA ASP A 439 -3.377 -6.078 1.121 1.00 0.00 C ATOM 777 C ASP A 439 -4.102 -4.796 1.517 1.00 0.00 C ATOM 778 O ASP A 439 -5.333 -4.750 1.557 1.00 0.00 O ATOM 779 CB ASP A 439 -2.986 -6.870 2.371 1.00 0.00 C ATOM 780 CG ASP A 439 -4.178 -7.543 3.023 1.00 0.00 C ATOM 781 OD1 ASP A 439 -4.961 -6.841 3.698 1.00 0.00 O ATOM 782 OD2 ASP A 439 -4.328 -8.772 2.861 1.00 0.00 O ATOM 0 H ASP A 439 -1.310 -5.975 0.788 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.046 -6.691 0.517 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.247 -7.625 2.103 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.512 -6.201 3.089 1.00 0.00 H new ATOM 787 N HIS A 440 -3.324 -3.755 1.805 1.00 0.00 N ATOM 788 CA HIS A 440 -3.881 -2.465 2.198 1.00 0.00 C ATOM 789 C HIS A 440 -4.695 -1.854 1.062 1.00 0.00 C ATOM 790 O HIS A 440 -5.822 -1.401 1.269 1.00 0.00 O ATOM 791 CB HIS A 440 -2.757 -1.510 2.605 1.00 0.00 C ATOM 792 CG HIS A 440 -3.238 -0.160 3.032 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.203 1.029 2.376 1.00 0.00 N flip ATOM 794 CD2 HIS A 440 -3.827 0.096 4.249 1.00 0.00 C flip ATOM 795 CE1 HIS A 440 -3.763 2.012 3.184 1.00 0.00 C flip ATOM 796 NE2 HIS A 440 -4.125 1.402 4.295 1.00 0.00 N flip ATOM 0 H HIS A 440 -2.305 -3.781 1.773 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.544 -2.625 3.049 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.190 -1.958 3.421 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.071 -1.393 1.766 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -4.016 -0.627 5.029 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -3.878 3.060 2.950 1.00 0.00 H new ATOM 0 HE2 HIS A 440 -4.573 1.864 5.086 1.00 0.00 H new ATOM 804 N VAL A 441 -4.127 -1.850 -0.142 1.00 0.00 N ATOM 805 CA VAL A 441 -4.819 -1.301 -1.302 1.00 0.00 C ATOM 806 C VAL A 441 -6.021 -2.164 -1.662 1.00 0.00 C ATOM 807 O VAL A 441 -7.041 -1.663 -2.135 1.00 0.00 O ATOM 808 CB VAL A 441 -3.897 -1.192 -2.538 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.413 -0.126 -3.490 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.463 -0.889 -2.129 1.00 0.00 C ATOM 0 H VAL A 441 -3.196 -2.218 -0.338 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.143 -0.298 -1.026 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.904 -2.154 -3.050 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.753 -0.061 -4.355 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.419 -0.388 -3.819 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.438 0.837 -2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.838 -0.818 -3.019 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.431 0.056 -1.587 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.091 -1.688 -1.487 1.00 0.00 H new ATOM 820 N PHE A 442 -5.894 -3.467 -1.427 1.00 0.00 N ATOM 821 CA PHE A 442 -6.969 -4.407 -1.719 1.00 0.00 C ATOM 822 C PHE A 442 -8.199 -4.098 -0.873 1.00 0.00 C ATOM 823 O PHE A 442 -9.324 -4.106 -1.371 1.00 0.00 O ATOM 824 CB PHE A 442 -6.503 -5.843 -1.463 1.00 0.00 C ATOM 825 CG PHE A 442 -6.224 -6.616 -2.719 1.00 0.00 C ATOM 826 CD1 PHE A 442 -5.178 -6.255 -3.553 1.00 0.00 C ATOM 827 CD2 PHE A 442 -7.007 -7.704 -3.066 1.00 0.00 C ATOM 828 CE1 PHE A 442 -4.919 -6.966 -4.710 1.00 0.00 C ATOM 829 CE2 PHE A 442 -6.754 -8.419 -4.221 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.708 -8.049 -5.044 1.00 0.00 C ATOM 0 H PHE A 442 -5.056 -3.895 -1.035 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.237 -4.304 -2.771 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.601 -5.820 -0.852 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.265 -6.366 -0.886 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -4.558 -5.409 -3.296 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -7.826 -7.997 -2.426 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -4.101 -6.675 -5.352 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -7.373 -9.265 -4.480 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.508 -8.606 -5.947 1.00 0.00 H new ATOM 840 N CYS A 443 -7.976 -3.822 0.409 1.00 0.00 N ATOM 841 CA CYS A 443 -9.070 -3.508 1.324 1.00 0.00 C ATOM 842 C CYS A 443 -9.911 -2.356 0.787 1.00 0.00 C ATOM 843 O CYS A 443 -11.117 -2.286 1.028 1.00 0.00 O ATOM 844 CB CYS A 443 -8.519 -3.149 2.707 1.00 0.00 C ATOM 845 SG CYS A 443 -9.701 -3.383 4.054 1.00 0.00 S ATOM 0 H CYS A 443 -7.050 -3.809 0.837 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.704 -4.390 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.635 -3.756 2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.195 -2.108 2.699 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.144 -3.056 5.182 1.00 0.00 H new ATOM 851 N HIS A 444 -9.265 -1.456 0.058 1.00 0.00 N ATOM 852 CA HIS A 444 -9.945 -0.303 -0.521 1.00 0.00 C ATOM 853 C HIS A 444 -10.707 -0.692 -1.786 1.00 0.00 C ATOM 854 O HIS A 444 -11.618 0.016 -2.213 1.00 0.00 O ATOM 855 CB HIS A 444 -8.933 0.800 -0.830 1.00 0.00 C ATOM 856 CG HIS A 444 -7.934 1.009 0.266 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.239 0.917 1.605 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.610 1.301 0.202 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.117 1.150 2.298 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.100 1.387 1.493 1.00 0.00 N ATOM 0 H HIS A 444 -8.267 -1.502 -0.148 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.667 0.068 0.206 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.405 0.552 -1.751 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.466 1.734 -1.009 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.156 0.708 1.999 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.043 1.444 -0.706 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.053 1.144 3.376 1.00 0.00 H new ATOM 868 N SER A 445 -10.329 -1.820 -2.383 1.00 0.00 N ATOM 869 CA SER A 445 -10.980 -2.297 -3.597 1.00 0.00 C ATOM 870 C SER A 445 -12.036 -3.356 -3.283 1.00 0.00 C ATOM 871 O SER A 445 -12.876 -3.674 -4.125 1.00 0.00 O ATOM 872 CB SER A 445 -9.941 -2.870 -4.564 1.00 0.00 C ATOM 873 OG SER A 445 -9.412 -1.857 -5.403 1.00 0.00 O ATOM 0 H SER A 445 -9.576 -2.419 -2.045 1.00 0.00 H new ATOM 0 HA SER A 445 -11.479 -1.447 -4.064 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.134 -3.338 -4.000 1.00 0.00 H new ATOM 0 HB3 SER A 445 -10.398 -3.650 -5.174 1.00 0.00 H new ATOM 0 HG SER A 445 -8.750 -2.248 -6.010 1.00 0.00 H new ATOM 879 N LEU A 446 -11.992 -3.901 -2.069 1.00 0.00 N ATOM 880 CA LEU A 446 -12.949 -4.921 -1.657 1.00 0.00 C ATOM 881 C LEU A 446 -14.102 -4.300 -0.875 1.00 0.00 C ATOM 882 O LEU A 446 -15.261 -4.697 -1.116 1.00 0.00 O ATOM 883 CB LEU A 446 -12.259 -5.991 -0.806 1.00 0.00 C ATOM 884 CG LEU A 446 -11.109 -6.731 -1.495 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.631 -7.891 -0.636 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.539 -7.226 -2.868 1.00 0.00 C ATOM 887 OXT LEU A 446 -13.836 -3.422 -0.027 1.00 0.00 O ATOM 0 H LEU A 446 -11.305 -3.653 -1.357 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.351 -5.388 -2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -11.876 -5.521 0.100 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -13.005 -6.722 -0.495 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.281 -6.034 -1.625 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.814 -8.405 -1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.283 -7.513 0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.454 -8.588 -0.475 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.709 -7.749 -3.343 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.384 -7.907 -2.761 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.833 -6.377 -3.485 1.00 0.00 H new