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 164:sc= 0.0167 USER MOD Set 1.2: A 425 CYS SG : rot 112:sc= -1.3! USER MOD Set 1.3: A 440 HIS : no HE2:sc= -3.04 K(o=-7.8,f=-8.8) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -3.47! C(o=-7.8!,f=-16!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.0923 X(o=-0.092,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= -0.299 X(o=-0.3,f=-0.016) USER MOD Single : A 443 CYS SG : rot 180:sc= 0 USER MOD Single : A 445 SER OG : rot 72:sc= 0.0632 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.206 2.211 -2.720 1.00 0.00 N ATOM 459 CA CYS A 419 8.237 2.731 -1.762 1.00 0.00 C ATOM 460 C CYS A 419 6.845 2.790 -2.382 1.00 0.00 C ATOM 461 O CYS A 419 6.694 2.699 -3.600 1.00 0.00 O ATOM 462 CB CYS A 419 8.657 4.121 -1.276 1.00 0.00 C ATOM 463 SG CYS A 419 8.595 5.404 -2.550 1.00 0.00 S ATOM 0 HA CYS A 419 8.207 2.055 -0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.011 4.415 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.672 4.064 -0.883 1.00 0.00 H new ATOM 0 HG CYS A 419 8.966 6.541 -2.040 1.00 0.00 H new ATOM 469 N PHE A 420 5.831 2.942 -1.538 1.00 0.00 N ATOM 470 CA PHE A 420 4.453 3.012 -2.007 1.00 0.00 C ATOM 471 C PHE A 420 3.677 4.095 -1.265 1.00 0.00 C ATOM 472 O PHE A 420 3.985 4.417 -0.117 1.00 0.00 O ATOM 473 CB PHE A 420 3.761 1.662 -1.821 1.00 0.00 C ATOM 474 CG PHE A 420 4.436 0.534 -2.547 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.342 0.425 -3.925 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.164 -0.418 -1.850 1.00 0.00 C ATOM 477 CE1 PHE A 420 4.962 -0.612 -4.595 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.787 -1.457 -2.515 1.00 0.00 C ATOM 479 CZ PHE A 420 5.686 -1.554 -3.889 1.00 0.00 C ATOM 0 H PHE A 420 5.937 3.019 -0.526 1.00 0.00 H new ATOM 0 HA PHE A 420 4.471 3.264 -3.067 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.722 1.427 -0.757 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.731 1.741 -2.168 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.778 1.159 -4.482 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.245 -0.347 -0.775 1.00 0.00 H new ATOM 0 HE1 PHE A 420 4.881 -0.686 -5.669 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.352 -2.192 -1.961 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.172 -2.365 -4.411 1.00 0.00 H new ATOM 489 N ASN A 421 2.668 4.652 -1.927 1.00 0.00 N ATOM 490 CA ASN A 421 1.845 5.697 -1.330 1.00 0.00 C ATOM 491 C ASN A 421 0.377 5.505 -1.696 1.00 0.00 C ATOM 492 O ASN A 421 -0.005 5.642 -2.858 1.00 0.00 O ATOM 493 CB ASN A 421 2.324 7.076 -1.788 1.00 0.00 C ATOM 494 CG ASN A 421 2.427 8.063 -0.642 1.00 0.00 C ATOM 495 OD1 ASN A 421 3.419 8.779 -0.511 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.398 8.104 0.198 1.00 0.00 N ATOM 0 H ASN A 421 2.401 4.397 -2.878 1.00 0.00 H new ATOM 0 HA ASN A 421 1.942 5.630 -0.246 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.298 6.978 -2.268 1.00 0.00 H new ATOM 0 HB3 ASN A 421 1.636 7.466 -2.539 1.00 0.00 H new ATOM 0 HD21 ASN A 421 1.411 8.747 0.989 1.00 0.00 H new ATOM 0 HD22 ASN A 421 0.595 7.492 0.051 1.00 0.00 H new ATOM 503 N CYS A 422 -0.443 5.188 -0.698 1.00 0.00 N ATOM 504 CA CYS A 422 -1.870 4.978 -0.922 1.00 0.00 C ATOM 505 C CYS A 422 -2.598 6.311 -1.094 1.00 0.00 C ATOM 506 O CYS A 422 -2.700 7.092 -0.149 1.00 0.00 O ATOM 507 CB CYS A 422 -2.486 4.204 0.246 1.00 0.00 C ATOM 508 SG CYS A 422 -4.227 3.768 0.003 1.00 0.00 S ATOM 0 H CYS A 422 -0.145 5.071 0.271 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.983 4.397 -1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.912 3.291 0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.395 4.802 1.153 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.563 2.838 0.847 1.00 0.00 H new ATOM 513 N PRO A 423 -3.121 6.590 -2.301 1.00 0.00 N ATOM 514 CA PRO A 423 -3.847 7.834 -2.572 1.00 0.00 C ATOM 515 C PRO A 423 -5.260 7.818 -1.997 1.00 0.00 C ATOM 516 O PRO A 423 -5.996 8.798 -2.109 1.00 0.00 O ATOM 517 CB PRO A 423 -3.889 7.883 -4.098 1.00 0.00 C ATOM 518 CG PRO A 423 -3.879 6.454 -4.519 1.00 0.00 C ATOM 519 CD PRO A 423 -3.057 5.719 -3.492 1.00 0.00 C ATOM 0 HA PRO A 423 -3.367 8.699 -2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.783 8.395 -4.454 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.031 8.421 -4.501 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.892 6.055 -4.565 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.448 6.344 -5.514 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.465 4.729 -3.286 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.030 5.577 -3.829 1.00 0.00 H new ATOM 527 N ILE A 424 -5.631 6.700 -1.383 1.00 0.00 N ATOM 528 CA ILE A 424 -6.952 6.553 -0.791 1.00 0.00 C ATOM 529 C ILE A 424 -6.912 6.812 0.714 1.00 0.00 C ATOM 530 O ILE A 424 -7.897 7.257 1.302 1.00 0.00 O ATOM 531 CB ILE A 424 -7.516 5.141 -1.052 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.743 4.926 -2.551 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.807 4.927 -0.277 1.00 0.00 C ATOM 534 CD1 ILE A 424 -6.753 3.971 -3.180 1.00 0.00 C ATOM 0 H ILE A 424 -5.032 5.881 -1.283 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.603 7.291 -1.259 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.787 4.409 -0.705 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.752 4.545 -2.707 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.683 5.887 -3.061 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.188 3.925 -0.475 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.613 5.037 0.790 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.546 5.665 -0.590 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -6.973 3.866 -4.242 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -5.743 4.360 -3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -6.829 2.997 -2.696 1.00 0.00 H new ATOM 546 N CYS A 425 -5.773 6.518 1.332 1.00 0.00 N ATOM 547 CA CYS A 425 -5.614 6.708 2.770 1.00 0.00 C ATOM 548 C CYS A 425 -4.414 7.599 3.098 1.00 0.00 C ATOM 549 O CYS A 425 -4.218 7.984 4.250 1.00 0.00 O ATOM 550 CB CYS A 425 -5.464 5.354 3.458 1.00 0.00 C ATOM 551 SG CYS A 425 -6.788 4.191 3.061 1.00 0.00 S ATOM 0 H CYS A 425 -4.947 6.148 0.861 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.508 7.211 3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.508 4.915 3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.436 5.505 4.537 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.309 3.215 2.348 1.00 0.00 H new ATOM 556 N ASP A 426 -3.613 7.922 2.085 1.00 0.00 N ATOM 557 CA ASP A 426 -2.438 8.765 2.279 1.00 0.00 C ATOM 558 C ASP A 426 -1.426 8.086 3.197 1.00 0.00 C ATOM 559 O ASP A 426 -0.830 8.726 4.064 1.00 0.00 O ATOM 560 CB ASP A 426 -2.847 10.122 2.856 1.00 0.00 C ATOM 561 CG ASP A 426 -3.085 11.161 1.776 1.00 0.00 C ATOM 562 OD1 ASP A 426 -2.331 11.167 0.781 1.00 0.00 O ATOM 563 OD2 ASP A 426 -4.026 11.968 1.927 1.00 0.00 O ATOM 0 H ASP A 426 -3.757 7.613 1.124 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.968 8.921 1.308 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.754 10.003 3.449 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.069 10.476 3.532 1.00 0.00 H new ATOM 568 N LYS A 427 -1.234 6.786 2.999 1.00 0.00 N ATOM 569 CA LYS A 427 -0.293 6.018 3.807 1.00 0.00 C ATOM 570 C LYS A 427 0.860 5.502 2.953 1.00 0.00 C ATOM 571 O LYS A 427 0.661 5.071 1.817 1.00 0.00 O ATOM 572 CB LYS A 427 -1.008 4.847 4.485 1.00 0.00 C ATOM 573 CG LYS A 427 -1.366 5.112 5.939 1.00 0.00 C ATOM 574 CD LYS A 427 -0.820 4.030 6.857 1.00 0.00 C ATOM 575 CE LYS A 427 -1.892 3.019 7.230 1.00 0.00 C ATOM 576 NZ LYS A 427 -2.020 2.862 8.705 1.00 0.00 N ATOM 0 H LYS A 427 -1.718 6.241 2.285 1.00 0.00 H new ATOM 0 HA LYS A 427 0.114 6.677 4.574 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.919 4.618 3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.372 3.963 4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -0.968 6.081 6.241 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -2.450 5.166 6.043 1.00 0.00 H new ATOM 0 HD2 LYS A 427 0.008 3.519 6.366 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -0.420 4.488 7.762 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -2.849 3.335 6.814 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -1.653 2.055 6.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -2.761 2.164 8.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -1.115 2.536 9.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -2.274 3.776 9.131 1.00 0.00 H new ATOM 590 N ILE A 428 2.067 5.548 3.508 1.00 0.00 N ATOM 591 CA ILE A 428 3.253 5.084 2.800 1.00 0.00 C ATOM 592 C ILE A 428 3.626 3.668 3.223 1.00 0.00 C ATOM 593 O ILE A 428 3.516 3.312 4.397 1.00 0.00 O ATOM 594 CB ILE A 428 4.454 6.017 3.046 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.050 7.478 2.829 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.617 5.640 2.137 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.173 8.329 4.074 1.00 0.00 C ATOM 0 H ILE A 428 2.249 5.902 4.447 1.00 0.00 H new ATOM 0 HA ILE A 428 3.011 5.090 1.737 1.00 0.00 H new ATOM 0 HB ILE A 428 4.777 5.901 4.081 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.672 7.906 2.043 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.020 7.513 2.475 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.457 6.309 2.324 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.919 4.613 2.340 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.308 5.728 1.095 1.00 0.00 H new ATOM 0 HD11 ILE A 428 3.871 9.351 3.847 1.00 0.00 H new ATOM 0 HD12 ILE A 428 3.530 7.925 4.856 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.208 8.324 4.417 1.00 0.00 H new ATOM 609 N PHE A 429 4.064 2.861 2.262 1.00 0.00 N ATOM 610 CA PHE A 429 4.450 1.483 2.539 1.00 0.00 C ATOM 611 C PHE A 429 5.808 1.154 1.916 1.00 0.00 C ATOM 612 O PHE A 429 5.958 1.178 0.694 1.00 0.00 O ATOM 613 CB PHE A 429 3.388 0.519 2.005 1.00 0.00 C ATOM 614 CG PHE A 429 2.065 0.635 2.707 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.876 0.057 3.953 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.012 1.322 2.124 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.663 0.162 4.604 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.204 1.431 2.771 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.379 0.850 4.012 1.00 0.00 C ATOM 0 H PHE A 429 4.160 3.138 1.285 1.00 0.00 H new ATOM 0 HA PHE A 429 4.531 1.368 3.620 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.243 0.704 0.941 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.754 -0.503 2.104 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.687 -0.482 4.420 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.143 1.777 1.153 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.529 -0.293 5.574 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -1.017 1.970 2.307 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.329 0.933 4.519 1.00 0.00 H new ATOM 629 N PRO A 430 6.820 0.840 2.748 1.00 0.00 N ATOM 630 CA PRO A 430 8.165 0.504 2.265 1.00 0.00 C ATOM 631 C PRO A 430 8.147 -0.635 1.249 1.00 0.00 C ATOM 632 O PRO A 430 7.205 -1.426 1.209 1.00 0.00 O ATOM 633 CB PRO A 430 8.909 0.075 3.533 1.00 0.00 C ATOM 634 CG PRO A 430 8.176 0.736 4.647 1.00 0.00 C ATOM 635 CD PRO A 430 6.736 0.786 4.220 1.00 0.00 C ATOM 0 HA PRO A 430 8.630 1.343 1.748 1.00 0.00 H new ATOM 0 HB2 PRO A 430 8.906 -1.009 3.646 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.952 0.389 3.505 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.289 0.176 5.575 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.564 1.738 4.830 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.185 -0.091 4.560 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.226 1.660 4.626 1.00 0.00 H new ATOM 643 N ALA A 431 9.190 -0.709 0.426 1.00 0.00 N ATOM 644 CA ALA A 431 9.288 -1.749 -0.594 1.00 0.00 C ATOM 645 C ALA A 431 9.124 -3.138 0.017 1.00 0.00 C ATOM 646 O ALA A 431 8.574 -4.041 -0.612 1.00 0.00 O ATOM 647 CB ALA A 431 10.617 -1.646 -1.327 1.00 0.00 C ATOM 0 H ALA A 431 9.978 -0.062 0.446 1.00 0.00 H new ATOM 0 HA ALA A 431 8.479 -1.598 -1.308 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.676 -2.428 -2.084 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.694 -0.670 -1.806 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.435 -1.767 -0.616 1.00 0.00 H new ATOM 653 N THR A 432 9.592 -3.298 1.251 1.00 0.00 N ATOM 654 CA THR A 432 9.481 -4.574 1.949 1.00 0.00 C ATOM 655 C THR A 432 8.045 -4.811 2.399 1.00 0.00 C ATOM 656 O THR A 432 7.631 -5.949 2.620 1.00 0.00 O ATOM 657 CB THR A 432 10.422 -4.609 3.153 1.00 0.00 C ATOM 658 OG1 THR A 432 10.292 -5.832 3.857 1.00 0.00 O ATOM 659 CG2 THR A 432 10.177 -3.485 4.138 1.00 0.00 C ATOM 0 H THR A 432 10.051 -2.562 1.787 1.00 0.00 H new ATOM 0 HA THR A 432 9.767 -5.368 1.259 1.00 0.00 H new ATOM 0 HB THR A 432 11.424 -4.496 2.739 1.00 0.00 H new ATOM 0 HG1 THR A 432 10.903 -5.835 4.623 1.00 0.00 H new ATOM 0 HG21 THR A 432 10.879 -3.569 4.968 1.00 0.00 H new ATOM 0 HG22 THR A 432 10.319 -2.526 3.639 1.00 0.00 H new ATOM 0 HG23 THR A 432 9.157 -3.549 4.517 1.00 0.00 H new ATOM 667 N GLU A 433 7.285 -3.726 2.523 1.00 0.00 N ATOM 668 CA GLU A 433 5.894 -3.813 2.934 1.00 0.00 C ATOM 669 C GLU A 433 4.973 -3.891 1.720 1.00 0.00 C ATOM 670 O GLU A 433 3.772 -3.649 1.830 1.00 0.00 O ATOM 671 CB GLU A 433 5.519 -2.607 3.798 1.00 0.00 C ATOM 672 CG GLU A 433 5.757 -2.826 5.283 1.00 0.00 C ATOM 673 CD GLU A 433 4.990 -1.844 6.146 1.00 0.00 C ATOM 674 OE1 GLU A 433 3.773 -2.047 6.340 1.00 0.00 O ATOM 675 OE2 GLU A 433 5.607 -0.872 6.631 1.00 0.00 O ATOM 0 H GLU A 433 7.613 -2.777 2.344 1.00 0.00 H new ATOM 0 HA GLU A 433 5.770 -4.723 3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.095 -1.742 3.470 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.467 -2.369 3.638 1.00 0.00 H new ATOM 0 HG2 GLU A 433 5.465 -3.842 5.548 1.00 0.00 H new ATOM 0 HG3 GLU A 433 6.822 -2.735 5.494 1.00 0.00 H new ATOM 682 N LYS A 434 5.537 -4.240 0.562 1.00 0.00 N ATOM 683 CA LYS A 434 4.751 -4.357 -0.661 1.00 0.00 C ATOM 684 C LYS A 434 3.587 -5.311 -0.443 1.00 0.00 C ATOM 685 O LYS A 434 2.476 -5.080 -0.920 1.00 0.00 O ATOM 686 CB LYS A 434 5.627 -4.850 -1.815 1.00 0.00 C ATOM 687 CG LYS A 434 4.900 -4.902 -3.149 1.00 0.00 C ATOM 688 CD LYS A 434 5.473 -5.982 -4.053 1.00 0.00 C ATOM 689 CE LYS A 434 4.382 -6.680 -4.849 1.00 0.00 C ATOM 690 NZ LYS A 434 4.943 -7.550 -5.918 1.00 0.00 N ATOM 0 H LYS A 434 6.530 -4.445 0.449 1.00 0.00 H new ATOM 0 HA LYS A 434 4.359 -3.373 -0.919 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.494 -4.196 -1.908 1.00 0.00 H new ATOM 0 HB3 LYS A 434 6.003 -5.845 -1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 434 3.840 -5.092 -2.980 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.975 -3.934 -3.644 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.197 -5.539 -4.737 1.00 0.00 H new ATOM 0 HD3 LYS A 434 6.010 -6.714 -3.451 1.00 0.00 H new ATOM 0 HE2 LYS A 434 3.770 -7.281 -4.176 1.00 0.00 H new ATOM 0 HE3 LYS A 434 3.725 -5.934 -5.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 4.166 -8.007 -6.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 5.506 -6.973 -6.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 5.549 -8.279 -5.490 1.00 0.00 H new ATOM 704 N GLN A 435 3.850 -6.378 0.304 1.00 0.00 N ATOM 705 CA GLN A 435 2.825 -7.365 0.613 1.00 0.00 C ATOM 706 C GLN A 435 1.725 -6.723 1.452 1.00 0.00 C ATOM 707 O GLN A 435 0.535 -6.863 1.157 1.00 0.00 O ATOM 708 CB GLN A 435 3.427 -8.568 1.356 1.00 0.00 C ATOM 709 CG GLN A 435 4.612 -8.224 2.250 1.00 0.00 C ATOM 710 CD GLN A 435 4.940 -9.332 3.232 1.00 0.00 C ATOM 711 OE1 GLN A 435 6.072 -9.811 3.291 1.00 0.00 O ATOM 712 NE2 GLN A 435 3.946 -9.748 4.009 1.00 0.00 N ATOM 0 H GLN A 435 4.765 -6.580 0.706 1.00 0.00 H new ATOM 0 HA GLN A 435 2.398 -7.725 -0.323 1.00 0.00 H new ATOM 0 HB2 GLN A 435 2.650 -9.030 1.965 1.00 0.00 H new ATOM 0 HB3 GLN A 435 3.743 -9.311 0.624 1.00 0.00 H new ATOM 0 HG2 GLN A 435 5.485 -8.023 1.629 1.00 0.00 H new ATOM 0 HG3 GLN A 435 4.394 -7.308 2.800 1.00 0.00 H new ATOM 0 HE21 GLN A 435 3.022 -9.323 3.927 1.00 0.00 H new ATOM 0 HE22 GLN A 435 4.106 -10.492 4.688 1.00 0.00 H new ATOM 721 N ILE A 436 2.136 -5.993 2.487 1.00 0.00 N ATOM 722 CA ILE A 436 1.189 -5.304 3.356 1.00 0.00 C ATOM 723 C ILE A 436 0.476 -4.214 2.574 1.00 0.00 C ATOM 724 O ILE A 436 -0.709 -3.953 2.781 1.00 0.00 O ATOM 725 CB ILE A 436 1.875 -4.663 4.586 1.00 0.00 C ATOM 726 CG1 ILE A 436 3.090 -5.481 5.041 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.878 -4.519 5.726 1.00 0.00 C ATOM 728 CD1 ILE A 436 2.802 -6.956 5.222 1.00 0.00 C ATOM 0 H ILE A 436 3.115 -5.865 2.742 1.00 0.00 H new ATOM 0 HA ILE A 436 0.482 -6.052 3.714 1.00 0.00 H new ATOM 0 HB ILE A 436 2.230 -3.674 4.295 1.00 0.00 H new ATOM 0 HG12 ILE A 436 3.889 -5.364 4.309 1.00 0.00 H new ATOM 0 HG13 ILE A 436 3.458 -5.074 5.983 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.372 -4.067 6.586 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.051 -3.885 5.408 1.00 0.00 H new ATOM 0 HG23 ILE A 436 0.496 -5.502 6.002 1.00 0.00 H new ATOM 0 HD11 ILE A 436 3.709 -7.467 5.544 1.00 0.00 H new ATOM 0 HD12 ILE A 436 2.025 -7.085 5.976 1.00 0.00 H new ATOM 0 HD13 ILE A 436 2.464 -7.379 4.276 1.00 0.00 H new ATOM 740 N PHE A 437 1.212 -3.590 1.661 1.00 0.00 N ATOM 741 CA PHE A 437 0.666 -2.534 0.825 1.00 0.00 C ATOM 742 C PHE A 437 -0.406 -3.096 -0.099 1.00 0.00 C ATOM 743 O PHE A 437 -1.484 -2.521 -0.237 1.00 0.00 O ATOM 744 CB PHE A 437 1.779 -1.878 0.004 1.00 0.00 C ATOM 745 CG PHE A 437 1.278 -0.887 -1.008 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.315 0.045 -0.662 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.767 -0.893 -2.304 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.151 0.955 -1.589 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.305 0.016 -3.237 1.00 0.00 C ATOM 750 CZ PHE A 437 0.343 0.940 -2.878 1.00 0.00 C ATOM 0 H PHE A 437 2.194 -3.801 1.483 1.00 0.00 H new ATOM 0 HA PHE A 437 0.214 -1.779 1.468 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.470 -1.375 0.681 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.345 -2.655 -0.510 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.076 0.060 0.345 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.517 -1.616 -2.588 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.902 1.678 -1.306 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.695 0.004 -4.244 1.00 0.00 H new ATOM 0 HZ PHE A 437 -0.022 1.650 -3.605 1.00 0.00 H new ATOM 760 N GLU A 438 -0.104 -4.232 -0.723 1.00 0.00 N ATOM 761 CA GLU A 438 -1.046 -4.875 -1.629 1.00 0.00 C ATOM 762 C GLU A 438 -2.342 -5.195 -0.898 1.00 0.00 C ATOM 763 O GLU A 438 -3.433 -4.955 -1.413 1.00 0.00 O ATOM 764 CB GLU A 438 -0.438 -6.155 -2.210 1.00 0.00 C ATOM 765 CG GLU A 438 -0.650 -6.301 -3.709 1.00 0.00 C ATOM 766 CD GLU A 438 -0.208 -7.655 -4.230 1.00 0.00 C ATOM 767 OE1 GLU A 438 -0.985 -8.624 -4.096 1.00 0.00 O ATOM 768 OE2 GLU A 438 0.914 -7.746 -4.770 1.00 0.00 O ATOM 0 H GLU A 438 0.784 -4.723 -0.617 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.264 -4.190 -2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.631 -6.168 -1.999 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -0.873 -7.017 -1.704 1.00 0.00 H new ATOM 0 HG2 GLU A 438 -1.705 -6.154 -3.939 1.00 0.00 H new ATOM 0 HG3 GLU A 438 -0.098 -5.518 -4.229 1.00 0.00 H new ATOM 775 N ASP A 439 -2.214 -5.723 0.315 1.00 0.00 N ATOM 776 CA ASP A 439 -3.381 -6.052 1.121 1.00 0.00 C ATOM 777 C ASP A 439 -4.117 -4.778 1.526 1.00 0.00 C ATOM 778 O ASP A 439 -5.347 -4.747 1.584 1.00 0.00 O ATOM 779 CB ASP A 439 -2.965 -6.837 2.367 1.00 0.00 C ATOM 780 CG ASP A 439 -4.155 -7.262 3.206 1.00 0.00 C ATOM 781 OD1 ASP A 439 -4.990 -8.041 2.701 1.00 0.00 O ATOM 782 OD2 ASP A 439 -4.250 -6.816 4.369 1.00 0.00 O ATOM 0 H ASP A 439 -1.319 -5.931 0.758 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.050 -6.672 0.525 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.402 -7.720 2.066 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.297 -6.225 2.973 1.00 0.00 H new ATOM 787 N HIS A 440 -3.348 -3.728 1.804 1.00 0.00 N ATOM 788 CA HIS A 440 -3.917 -2.445 2.203 1.00 0.00 C ATOM 789 C HIS A 440 -4.725 -1.826 1.067 1.00 0.00 C ATOM 790 O HIS A 440 -5.854 -1.381 1.272 1.00 0.00 O ATOM 791 CB HIS A 440 -2.805 -1.488 2.635 1.00 0.00 C ATOM 792 CG HIS A 440 -3.303 -0.142 3.060 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.906 0.106 4.272 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.272 1.047 2.407 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.217 1.409 4.317 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.851 2.024 3.210 1.00 0.00 N ATOM 0 H HIS A 440 -2.329 -3.741 1.760 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.588 -2.619 3.044 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.250 -1.937 3.459 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.104 -1.363 1.810 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -4.085 -0.580 5.006 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.863 1.209 1.421 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.704 1.892 5.151 1.00 0.00 H new ATOM 804 N VAL A 441 -4.149 -1.807 -0.132 1.00 0.00 N ATOM 805 CA VAL A 441 -4.839 -1.246 -1.290 1.00 0.00 C ATOM 806 C VAL A 441 -6.031 -2.115 -1.663 1.00 0.00 C ATOM 807 O VAL A 441 -7.056 -1.618 -2.132 1.00 0.00 O ATOM 808 CB VAL A 441 -3.914 -1.103 -2.520 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.408 0.015 -3.424 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.473 -0.847 -2.106 1.00 0.00 C ATOM 0 H VAL A 441 -3.216 -2.170 -0.326 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.172 -0.248 -1.003 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.942 -2.044 -3.069 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.747 0.105 -4.286 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.419 -0.211 -3.763 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.413 0.955 -2.871 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.850 -0.752 -2.996 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.419 0.074 -1.525 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.115 -1.679 -1.500 1.00 0.00 H new ATOM 820 N PHE A 442 -5.892 -3.419 -1.444 1.00 0.00 N ATOM 821 CA PHE A 442 -6.957 -4.366 -1.746 1.00 0.00 C ATOM 822 C PHE A 442 -8.187 -4.078 -0.893 1.00 0.00 C ATOM 823 O PHE A 442 -9.315 -4.100 -1.385 1.00 0.00 O ATOM 824 CB PHE A 442 -6.478 -5.799 -1.507 1.00 0.00 C ATOM 825 CG PHE A 442 -6.193 -6.556 -2.773 1.00 0.00 C ATOM 826 CD1 PHE A 442 -5.169 -6.160 -3.618 1.00 0.00 C ATOM 827 CD2 PHE A 442 -6.951 -7.664 -3.117 1.00 0.00 C ATOM 828 CE1 PHE A 442 -4.906 -6.855 -4.783 1.00 0.00 C ATOM 829 CE2 PHE A 442 -6.693 -8.363 -4.280 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.669 -7.958 -5.115 1.00 0.00 C ATOM 0 H PHE A 442 -5.049 -3.844 -1.057 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.227 -4.255 -2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.575 -5.775 -0.897 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.235 -6.336 -0.935 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -4.570 -5.298 -3.363 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -7.753 -7.985 -2.468 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -4.105 -6.536 -5.433 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -7.291 -9.225 -4.537 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.466 -8.503 -6.025 1.00 0.00 H new ATOM 840 N CYS A 443 -7.962 -3.805 0.389 1.00 0.00 N ATOM 841 CA CYS A 443 -9.054 -3.510 1.312 1.00 0.00 C ATOM 842 C CYS A 443 -9.914 -2.367 0.784 1.00 0.00 C ATOM 843 O CYS A 443 -11.118 -2.310 1.038 1.00 0.00 O ATOM 844 CB CYS A 443 -8.501 -3.148 2.692 1.00 0.00 C ATOM 845 SG CYS A 443 -9.668 -3.410 4.047 1.00 0.00 S ATOM 0 H CYS A 443 -7.034 -3.782 0.812 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.674 -4.402 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.605 -3.740 2.879 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.196 -2.101 2.686 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.108 -3.078 5.172 1.00 0.00 H new ATOM 851 N HIS A 444 -9.285 -1.458 0.049 1.00 0.00 N ATOM 852 CA HIS A 444 -9.983 -0.312 -0.519 1.00 0.00 C ATOM 853 C HIS A 444 -10.754 -0.704 -1.779 1.00 0.00 C ATOM 854 O HIS A 444 -11.640 0.024 -2.224 1.00 0.00 O ATOM 855 CB HIS A 444 -8.983 0.801 -0.835 1.00 0.00 C ATOM 856 CG HIS A 444 -7.988 1.028 0.261 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.293 0.932 1.600 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.668 1.337 0.199 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.176 1.181 2.295 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.161 1.430 1.490 1.00 0.00 N ATOM 0 H HIS A 444 -8.289 -1.493 -0.168 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.703 0.049 0.216 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.452 0.553 -1.754 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.527 1.727 -1.021 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.208 0.710 1.993 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.102 1.487 -0.708 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.114 1.178 3.373 1.00 0.00 H new ATOM 868 N SER A 445 -10.413 -1.858 -2.348 1.00 0.00 N ATOM 869 CA SER A 445 -11.079 -2.340 -3.554 1.00 0.00 C ATOM 870 C SER A 445 -12.099 -3.430 -3.226 1.00 0.00 C ATOM 871 O SER A 445 -12.949 -3.761 -4.052 1.00 0.00 O ATOM 872 CB SER A 445 -10.047 -2.875 -4.548 1.00 0.00 C ATOM 873 OG SER A 445 -8.972 -1.966 -4.709 1.00 0.00 O ATOM 0 H SER A 445 -9.682 -2.475 -1.994 1.00 0.00 H new ATOM 0 HA SER A 445 -11.610 -1.500 -4.002 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.666 -3.835 -4.199 1.00 0.00 H new ATOM 0 HB3 SER A 445 -10.524 -3.052 -5.512 1.00 0.00 H new ATOM 0 HG SER A 445 -8.414 -1.973 -3.903 1.00 0.00 H new ATOM 879 N LEU A 446 -12.013 -3.984 -2.019 1.00 0.00 N ATOM 880 CA LEU A 446 -12.934 -5.032 -1.595 1.00 0.00 C ATOM 881 C LEU A 446 -14.092 -4.447 -0.792 1.00 0.00 C ATOM 882 O LEU A 446 -14.384 -3.245 -0.969 1.00 0.00 O ATOM 883 CB LEU A 446 -12.200 -6.084 -0.758 1.00 0.00 C ATOM 884 CG LEU A 446 -11.040 -6.785 -1.467 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.487 -7.907 -0.603 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.486 -7.323 -2.819 1.00 0.00 C ATOM 887 OXT LEU A 446 -14.695 -5.194 0.006 1.00 0.00 O ATOM 0 H LEU A 446 -11.317 -3.725 -1.320 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.337 -5.507 -2.490 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -11.818 -5.606 0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -12.919 -6.838 -0.439 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.247 -6.055 -1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.663 -8.394 -1.123 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.128 -7.496 0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.273 -8.636 -0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.647 -7.818 -3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.297 -8.038 -2.677 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.834 -6.499 -3.442 1.00 0.00 H new