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 157:sc= -0.0566 USER MOD Set 1.2: A 425 CYS SG : rot 107:sc= -1.45! USER MOD Set 1.3: A 440 HIS :FLIP no HD1:sc= -2.77 F(o=-9.4,f=-8.5) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -4.2! C(o=-8.5!,f=-17!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.458 X(o=-0.46,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= 0.045 USER MOD Single : A 434 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 435 GLN : amide:sc= -0.0714 X(o=-0.071,f=0) USER MOD Single : A 443 CYS SG : rot 180:sc= 0 USER MOD Single : A 445 SER OG : rot -29:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.267 2.248 -2.586 1.00 0.00 N ATOM 459 CA CYS A 419 8.267 2.715 -1.633 1.00 0.00 C ATOM 460 C CYS A 419 6.895 2.803 -2.292 1.00 0.00 C ATOM 461 O CYS A 419 6.779 2.732 -3.515 1.00 0.00 O ATOM 462 CB CYS A 419 8.662 4.082 -1.069 1.00 0.00 C ATOM 463 SG CYS A 419 10.316 4.133 -0.337 1.00 0.00 S ATOM 0 HA CYS A 419 8.217 1.996 -0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.608 4.822 -1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 419 7.933 4.375 -0.313 1.00 0.00 H new ATOM 0 HG CYS A 419 10.557 5.330 0.109 1.00 0.00 H new ATOM 469 N PHE A 420 5.858 2.955 -1.475 1.00 0.00 N ATOM 470 CA PHE A 420 4.496 3.050 -1.987 1.00 0.00 C ATOM 471 C PHE A 420 3.707 4.129 -1.254 1.00 0.00 C ATOM 472 O PHE A 420 4.007 4.462 -0.108 1.00 0.00 O ATOM 473 CB PHE A 420 3.786 1.702 -1.849 1.00 0.00 C ATOM 474 CG PHE A 420 4.501 0.577 -2.540 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.503 0.487 -3.921 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.171 -0.389 -1.806 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.160 -0.547 -4.560 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.830 -1.425 -2.439 1.00 0.00 C ATOM 479 CZ PHE A 420 5.824 -1.505 -3.818 1.00 0.00 C ATOM 0 H PHE A 420 5.934 3.015 -0.460 1.00 0.00 H new ATOM 0 HA PHE A 420 4.550 3.323 -3.041 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.682 1.461 -0.791 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.779 1.787 -2.257 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.985 1.233 -4.506 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.178 -0.331 -0.728 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.155 -0.606 -5.638 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.349 -2.172 -1.856 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.337 -2.315 -4.315 1.00 0.00 H new ATOM 489 N ASN A 421 2.694 4.669 -1.925 1.00 0.00 N ATOM 490 CA ASN A 421 1.856 5.709 -1.341 1.00 0.00 C ATOM 491 C ASN A 421 0.391 5.497 -1.712 1.00 0.00 C ATOM 492 O ASN A 421 0.014 5.609 -2.879 1.00 0.00 O ATOM 493 CB ASN A 421 2.318 7.091 -1.811 1.00 0.00 C ATOM 494 CG ASN A 421 1.519 8.214 -1.181 1.00 0.00 C ATOM 495 OD1 ASN A 421 1.030 9.108 -1.873 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.381 8.174 0.139 1.00 0.00 N ATOM 0 H ASN A 421 2.434 4.403 -2.875 1.00 0.00 H new ATOM 0 HA ASN A 421 1.951 5.652 -0.257 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.373 7.220 -1.569 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.230 7.151 -2.896 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.853 8.903 0.619 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.803 7.414 0.673 1.00 0.00 H new ATOM 503 N CYS A 422 -0.431 5.191 -0.714 1.00 0.00 N ATOM 504 CA CYS A 422 -1.854 4.963 -0.940 1.00 0.00 C ATOM 505 C CYS A 422 -2.597 6.286 -1.113 1.00 0.00 C ATOM 506 O CYS A 422 -2.710 7.068 -0.171 1.00 0.00 O ATOM 507 CB CYS A 422 -2.462 4.181 0.228 1.00 0.00 C ATOM 508 SG CYS A 422 -4.200 3.736 -0.010 1.00 0.00 S ATOM 0 H CYS A 422 -0.137 5.095 0.258 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.959 4.380 -1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.883 3.271 0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.371 4.776 1.137 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.491 2.709 0.732 1.00 0.00 H new ATOM 513 N PRO A 423 -3.124 6.558 -2.322 1.00 0.00 N ATOM 514 CA PRO A 423 -3.861 7.792 -2.598 1.00 0.00 C ATOM 515 C PRO A 423 -5.278 7.762 -2.033 1.00 0.00 C ATOM 516 O PRO A 423 -6.028 8.731 -2.159 1.00 0.00 O ATOM 517 CB PRO A 423 -3.894 7.842 -4.124 1.00 0.00 C ATOM 518 CG PRO A 423 -3.867 6.413 -4.545 1.00 0.00 C ATOM 519 CD PRO A 423 -3.046 5.685 -3.511 1.00 0.00 C ATOM 0 HA PRO A 423 -3.393 8.662 -2.137 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.791 8.345 -4.485 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.039 8.389 -4.522 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.876 6.004 -4.599 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.427 6.308 -5.536 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.449 4.693 -3.306 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.016 5.549 -3.841 1.00 0.00 H new ATOM 527 N ILE A 424 -5.640 6.644 -1.412 1.00 0.00 N ATOM 528 CA ILE A 424 -6.963 6.486 -0.829 1.00 0.00 C ATOM 529 C ILE A 424 -6.939 6.767 0.672 1.00 0.00 C ATOM 530 O ILE A 424 -7.928 7.225 1.243 1.00 0.00 O ATOM 531 CB ILE A 424 -7.504 5.062 -1.074 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.726 4.829 -2.570 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.792 4.833 -0.297 1.00 0.00 C ATOM 534 CD1 ILE A 424 -6.601 4.068 -3.235 1.00 0.00 C ATOM 0 H ILE A 424 -5.032 5.833 -1.301 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.621 7.208 -1.313 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.764 4.346 -0.718 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.658 4.281 -2.710 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.845 5.792 -3.066 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.155 3.823 -0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.601 4.958 0.769 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.544 5.554 -0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -6.825 3.939 -4.294 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -5.671 4.625 -3.126 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -6.495 3.090 -2.765 1.00 0.00 H new ATOM 546 N CYS A 425 -5.806 6.479 1.304 1.00 0.00 N ATOM 547 CA CYS A 425 -5.658 6.691 2.740 1.00 0.00 C ATOM 548 C CYS A 425 -4.482 7.616 3.058 1.00 0.00 C ATOM 549 O CYS A 425 -4.318 8.049 4.199 1.00 0.00 O ATOM 550 CB CYS A 425 -5.473 5.350 3.446 1.00 0.00 C ATOM 551 SG CYS A 425 -6.755 4.143 3.049 1.00 0.00 S ATOM 0 H CYS A 425 -4.978 6.099 0.846 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.566 7.173 3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.501 4.938 3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.461 5.514 4.523 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.261 3.224 2.274 1.00 0.00 H new ATOM 556 N ASP A 426 -3.665 7.914 2.051 1.00 0.00 N ATOM 557 CA ASP A 426 -2.509 8.786 2.236 1.00 0.00 C ATOM 558 C ASP A 426 -1.470 8.124 3.135 1.00 0.00 C ATOM 559 O ASP A 426 -0.821 8.788 3.944 1.00 0.00 O ATOM 560 CB ASP A 426 -2.940 10.128 2.833 1.00 0.00 C ATOM 561 CG ASP A 426 -1.865 11.188 2.708 1.00 0.00 C ATOM 562 OD1 ASP A 426 -1.636 11.672 1.579 1.00 0.00 O ATOM 563 OD2 ASP A 426 -1.251 11.536 3.738 1.00 0.00 O ATOM 0 H ASP A 426 -3.782 7.565 1.100 1.00 0.00 H new ATOM 0 HA ASP A 426 -2.060 8.963 1.259 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.845 10.471 2.332 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -3.191 9.991 3.885 1.00 0.00 H new ATOM 568 N LYS A 427 -1.317 6.813 2.986 1.00 0.00 N ATOM 569 CA LYS A 427 -0.356 6.058 3.783 1.00 0.00 C ATOM 570 C LYS A 427 0.814 5.594 2.923 1.00 0.00 C ATOM 571 O LYS A 427 0.649 5.295 1.741 1.00 0.00 O ATOM 572 CB LYS A 427 -1.040 4.855 4.438 1.00 0.00 C ATOM 573 CG LYS A 427 -1.131 4.956 5.952 1.00 0.00 C ATOM 574 CD LYS A 427 -1.884 3.776 6.546 1.00 0.00 C ATOM 575 CE LYS A 427 -1.217 3.269 7.815 1.00 0.00 C ATOM 576 NZ LYS A 427 -2.214 2.936 8.870 1.00 0.00 N ATOM 0 H LYS A 427 -1.846 6.250 2.320 1.00 0.00 H new ATOM 0 HA LYS A 427 0.031 6.713 4.564 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -2.045 4.751 4.028 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.494 3.949 4.175 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -0.128 4.999 6.376 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -1.633 5.884 6.226 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -2.910 4.072 6.766 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -1.935 2.970 5.814 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -0.623 2.385 7.585 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -0.529 4.026 8.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -1.720 2.594 9.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -2.764 3.786 9.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -2.855 2.195 8.521 1.00 0.00 H new ATOM 590 N ILE A 428 1.997 5.534 3.526 1.00 0.00 N ATOM 591 CA ILE A 428 3.196 5.105 2.816 1.00 0.00 C ATOM 592 C ILE A 428 3.593 3.689 3.216 1.00 0.00 C ATOM 593 O ILE A 428 3.454 3.299 4.374 1.00 0.00 O ATOM 594 CB ILE A 428 4.378 6.055 3.086 1.00 0.00 C ATOM 595 CG1 ILE A 428 3.953 7.508 2.868 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.558 5.701 2.193 1.00 0.00 C ATOM 597 CD1 ILE A 428 3.407 8.172 4.113 1.00 0.00 C ATOM 0 H ILE A 428 2.151 5.777 4.505 1.00 0.00 H new ATOM 0 HA ILE A 428 2.960 5.126 1.752 1.00 0.00 H new ATOM 0 HB ILE A 428 4.688 5.940 4.125 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.809 8.078 2.508 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.195 7.543 2.085 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.385 6.381 2.396 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.873 4.677 2.395 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.263 5.790 1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 428 3.126 9.200 3.884 1.00 0.00 H new ATOM 0 HD12 ILE A 428 2.531 7.626 4.462 1.00 0.00 H new ATOM 0 HD13 ILE A 428 4.170 8.170 4.891 1.00 0.00 H new ATOM 609 N PHE A 429 4.088 2.923 2.248 1.00 0.00 N ATOM 610 CA PHE A 429 4.508 1.549 2.501 1.00 0.00 C ATOM 611 C PHE A 429 5.839 1.248 1.811 1.00 0.00 C ATOM 612 O PHE A 429 5.963 1.403 0.596 1.00 0.00 O ATOM 613 CB PHE A 429 3.439 0.569 2.011 1.00 0.00 C ATOM 614 CG PHE A 429 2.089 0.779 2.638 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.850 0.385 3.945 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.060 1.366 1.919 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.609 0.573 4.524 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.183 1.557 2.493 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.409 1.159 3.796 1.00 0.00 C ATOM 0 H PHE A 429 4.208 3.230 1.283 1.00 0.00 H new ATOM 0 HA PHE A 429 4.640 1.430 3.576 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.345 0.660 0.929 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.771 -0.449 2.217 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.642 -0.074 4.518 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.231 1.678 0.899 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.435 0.262 5.544 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.977 2.017 1.923 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.380 1.306 4.245 1.00 0.00 H new ATOM 629 N PRO A 430 6.855 0.803 2.574 1.00 0.00 N ATOM 630 CA PRO A 430 8.172 0.476 2.019 1.00 0.00 C ATOM 631 C PRO A 430 8.112 -0.713 1.066 1.00 0.00 C ATOM 632 O PRO A 430 7.184 -1.520 1.128 1.00 0.00 O ATOM 633 CB PRO A 430 9.016 0.136 3.252 1.00 0.00 C ATOM 634 CG PRO A 430 8.031 -0.240 4.303 1.00 0.00 C ATOM 635 CD PRO A 430 6.799 0.579 4.031 1.00 0.00 C ATOM 0 HA PRO A 430 8.580 1.297 1.430 1.00 0.00 H new ATOM 0 HB2 PRO A 430 9.704 -0.684 3.045 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.620 0.988 3.564 1.00 0.00 H new ATOM 0 HG2 PRO A 430 7.807 -1.306 4.264 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.425 -0.033 5.298 1.00 0.00 H new ATOM 0 HD2 PRO A 430 5.892 0.050 4.322 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.811 1.519 4.583 1.00 0.00 H new ATOM 643 N ALA A 431 9.097 -0.812 0.180 1.00 0.00 N ATOM 644 CA ALA A 431 9.144 -1.901 -0.792 1.00 0.00 C ATOM 645 C ALA A 431 9.041 -3.260 -0.106 1.00 0.00 C ATOM 646 O ALA A 431 8.498 -4.209 -0.670 1.00 0.00 O ATOM 647 CB ALA A 431 10.422 -1.819 -1.613 1.00 0.00 C ATOM 0 H ALA A 431 9.873 -0.153 0.114 1.00 0.00 H new ATOM 0 HA ALA A 431 8.287 -1.796 -1.458 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.445 -2.636 -2.334 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.454 -0.867 -2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.285 -1.895 -0.951 1.00 0.00 H new ATOM 653 N THR A 432 9.552 -3.344 1.118 1.00 0.00 N ATOM 654 CA THR A 432 9.501 -4.586 1.879 1.00 0.00 C ATOM 655 C THR A 432 8.085 -4.847 2.379 1.00 0.00 C ATOM 656 O THR A 432 7.697 -5.994 2.605 1.00 0.00 O ATOM 657 CB THR A 432 10.472 -4.531 3.060 1.00 0.00 C ATOM 658 OG1 THR A 432 11.495 -3.580 2.824 1.00 0.00 O ATOM 659 CG2 THR A 432 11.138 -5.860 3.348 1.00 0.00 C ATOM 0 H THR A 432 10.005 -2.569 1.603 1.00 0.00 H new ATOM 0 HA THR A 432 9.797 -5.403 1.221 1.00 0.00 H new ATOM 0 HB THR A 432 9.865 -4.252 3.921 1.00 0.00 H new ATOM 0 HG1 THR A 432 12.105 -3.558 3.591 1.00 0.00 H new ATOM 0 HG21 THR A 432 11.814 -5.752 4.196 1.00 0.00 H new ATOM 0 HG22 THR A 432 10.377 -6.605 3.582 1.00 0.00 H new ATOM 0 HG23 THR A 432 11.703 -6.181 2.473 1.00 0.00 H new ATOM 667 N GLU A 433 7.312 -3.776 2.537 1.00 0.00 N ATOM 668 CA GLU A 433 5.935 -3.893 2.997 1.00 0.00 C ATOM 669 C GLU A 433 4.974 -3.978 1.815 1.00 0.00 C ATOM 670 O GLU A 433 3.769 -3.777 1.971 1.00 0.00 O ATOM 671 CB GLU A 433 5.565 -2.705 3.886 1.00 0.00 C ATOM 672 CG GLU A 433 5.931 -2.903 5.349 1.00 0.00 C ATOM 673 CD GLU A 433 4.944 -2.243 6.292 1.00 0.00 C ATOM 674 OE1 GLU A 433 3.770 -2.076 5.900 1.00 0.00 O ATOM 675 OE2 GLU A 433 5.346 -1.892 7.421 1.00 0.00 O ATOM 0 H GLU A 433 7.617 -2.820 2.353 1.00 0.00 H new ATOM 0 HA GLU A 433 5.851 -4.810 3.580 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.066 -1.812 3.512 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.493 -2.524 3.809 1.00 0.00 H new ATOM 0 HG2 GLU A 433 5.978 -3.970 5.567 1.00 0.00 H new ATOM 0 HG3 GLU A 433 6.927 -2.497 5.529 1.00 0.00 H new ATOM 682 N LYS A 434 5.509 -4.283 0.632 1.00 0.00 N ATOM 683 CA LYS A 434 4.687 -4.399 -0.567 1.00 0.00 C ATOM 684 C LYS A 434 3.560 -5.397 -0.340 1.00 0.00 C ATOM 685 O LYS A 434 2.460 -5.239 -0.867 1.00 0.00 O ATOM 686 CB LYS A 434 5.540 -4.834 -1.761 1.00 0.00 C ATOM 687 CG LYS A 434 4.951 -4.443 -3.105 1.00 0.00 C ATOM 688 CD LYS A 434 3.922 -5.457 -3.581 1.00 0.00 C ATOM 689 CE LYS A 434 4.488 -6.360 -4.666 1.00 0.00 C ATOM 690 NZ LYS A 434 3.632 -7.557 -4.896 1.00 0.00 N ATOM 0 H LYS A 434 6.503 -4.453 0.481 1.00 0.00 H new ATOM 0 HA LYS A 434 4.255 -3.422 -0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.533 -4.394 -1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.667 -5.916 -1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 434 4.486 -3.460 -3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 434 5.749 -4.360 -3.843 1.00 0.00 H new ATOM 0 HD2 LYS A 434 3.591 -6.063 -2.738 1.00 0.00 H new ATOM 0 HD3 LYS A 434 3.045 -4.935 -3.962 1.00 0.00 H new ATOM 0 HE2 LYS A 434 4.581 -5.797 -5.595 1.00 0.00 H new ATOM 0 HE3 LYS A 434 5.491 -6.680 -4.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 4.053 -8.146 -5.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 3.563 -8.109 -4.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 2.682 -7.253 -5.189 1.00 0.00 H new ATOM 704 N GLN A 435 3.841 -6.418 0.462 1.00 0.00 N ATOM 705 CA GLN A 435 2.847 -7.435 0.777 1.00 0.00 C ATOM 706 C GLN A 435 1.693 -6.808 1.554 1.00 0.00 C ATOM 707 O GLN A 435 0.521 -6.975 1.203 1.00 0.00 O ATOM 708 CB GLN A 435 3.480 -8.567 1.595 1.00 0.00 C ATOM 709 CG GLN A 435 4.919 -8.880 1.204 1.00 0.00 C ATOM 710 CD GLN A 435 5.376 -10.238 1.700 1.00 0.00 C ATOM 711 OE1 GLN A 435 6.348 -10.343 2.448 1.00 0.00 O ATOM 712 NE2 GLN A 435 4.676 -11.286 1.285 1.00 0.00 N ATOM 0 H GLN A 435 4.748 -6.563 0.905 1.00 0.00 H new ATOM 0 HA GLN A 435 2.465 -7.853 -0.154 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.451 -8.299 2.651 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.878 -9.468 1.478 1.00 0.00 H new ATOM 0 HG2 GLN A 435 5.013 -8.843 0.119 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.577 -8.110 1.607 1.00 0.00 H new ATOM 0 HE21 GLN A 435 3.877 -11.153 0.665 1.00 0.00 H new ATOM 0 HE22 GLN A 435 4.937 -12.225 1.586 1.00 0.00 H new ATOM 721 N ILE A 436 2.040 -6.060 2.597 1.00 0.00 N ATOM 722 CA ILE A 436 1.044 -5.382 3.413 1.00 0.00 C ATOM 723 C ILE A 436 0.386 -4.271 2.611 1.00 0.00 C ATOM 724 O ILE A 436 -0.806 -4.003 2.755 1.00 0.00 O ATOM 725 CB ILE A 436 1.666 -4.786 4.691 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.488 -5.845 5.430 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.581 -4.222 5.596 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.931 -5.445 5.648 1.00 0.00 C ATOM 0 H ILE A 436 3.004 -5.909 2.895 1.00 0.00 H new ATOM 0 HA ILE A 436 0.300 -6.122 3.707 1.00 0.00 H new ATOM 0 HB ILE A 436 2.333 -3.972 4.405 1.00 0.00 H new ATOM 0 HG12 ILE A 436 2.025 -6.044 6.396 1.00 0.00 H new ATOM 0 HG13 ILE A 436 2.459 -6.776 4.864 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.037 -3.805 6.494 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.037 -3.439 5.068 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.110 -5.018 5.876 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.454 -6.242 6.177 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.411 -5.274 4.684 1.00 0.00 H new ATOM 0 HD13 ILE A 436 3.970 -4.531 6.240 1.00 0.00 H new ATOM 740 N PHE A 437 1.176 -3.638 1.748 1.00 0.00 N ATOM 741 CA PHE A 437 0.675 -2.566 0.904 1.00 0.00 C ATOM 742 C PHE A 437 -0.375 -3.111 -0.056 1.00 0.00 C ATOM 743 O PHE A 437 -1.448 -2.530 -0.215 1.00 0.00 O ATOM 744 CB PHE A 437 1.820 -1.919 0.120 1.00 0.00 C ATOM 745 CG PHE A 437 1.354 -0.966 -0.943 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.345 -0.056 -0.678 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.921 -0.984 -2.208 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.093 0.817 -1.651 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.487 -0.110 -3.187 1.00 0.00 C ATOM 750 CZ PHE A 437 0.477 0.791 -2.908 1.00 0.00 C ATOM 0 H PHE A 437 2.165 -3.851 1.617 1.00 0.00 H new ATOM 0 HA PHE A 437 0.219 -1.806 1.538 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.470 -1.387 0.814 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.421 -2.702 -0.343 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.105 -0.030 0.304 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.709 -1.688 -2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.882 1.521 -1.430 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.937 -0.131 -4.169 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.134 1.473 -3.672 1.00 0.00 H new ATOM 760 N GLU A 438 -0.061 -4.241 -0.684 1.00 0.00 N ATOM 761 CA GLU A 438 -0.982 -4.874 -1.617 1.00 0.00 C ATOM 762 C GLU A 438 -2.289 -5.199 -0.911 1.00 0.00 C ATOM 763 O GLU A 438 -3.373 -4.948 -1.438 1.00 0.00 O ATOM 764 CB GLU A 438 -0.365 -6.149 -2.197 1.00 0.00 C ATOM 765 CG GLU A 438 0.604 -5.890 -3.341 1.00 0.00 C ATOM 766 CD GLU A 438 0.126 -6.475 -4.656 1.00 0.00 C ATOM 767 OE1 GLU A 438 -0.047 -7.710 -4.728 1.00 0.00 O ATOM 768 OE2 GLU A 438 -0.075 -5.699 -5.613 1.00 0.00 O ATOM 0 H GLU A 438 0.823 -4.735 -0.563 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.181 -4.183 -2.437 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.157 -6.684 -1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.164 -6.802 -2.549 1.00 0.00 H new ATOM 0 HG2 GLU A 438 0.745 -4.815 -3.456 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.576 -6.314 -3.091 1.00 0.00 H new ATOM 775 N ASP A 439 -2.177 -5.739 0.298 1.00 0.00 N ATOM 776 CA ASP A 439 -3.353 -6.074 1.088 1.00 0.00 C ATOM 777 C ASP A 439 -4.088 -4.800 1.494 1.00 0.00 C ATOM 778 O ASP A 439 -5.318 -4.763 1.538 1.00 0.00 O ATOM 779 CB ASP A 439 -2.952 -6.868 2.334 1.00 0.00 C ATOM 780 CG ASP A 439 -4.151 -7.292 3.159 1.00 0.00 C ATOM 781 OD1 ASP A 439 -4.989 -8.058 2.640 1.00 0.00 O ATOM 782 OD2 ASP A 439 -4.251 -6.859 4.326 1.00 0.00 O ATOM 0 H ASP A 439 -1.288 -5.953 0.749 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.017 -6.691 0.482 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.390 -7.752 2.033 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.287 -6.262 2.949 1.00 0.00 H new ATOM 787 N HIS A 440 -3.317 -3.753 1.785 1.00 0.00 N ATOM 788 CA HIS A 440 -3.883 -2.470 2.186 1.00 0.00 C ATOM 789 C HIS A 440 -4.700 -1.856 1.053 1.00 0.00 C ATOM 790 O HIS A 440 -5.829 -1.412 1.262 1.00 0.00 O ATOM 791 CB HIS A 440 -2.766 -1.511 2.603 1.00 0.00 C ATOM 792 CG HIS A 440 -3.257 -0.165 3.034 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.216 1.029 2.389 1.00 0.00 N flip ATOM 794 CD2 HIS A 440 -3.862 0.080 4.246 1.00 0.00 C flip ATOM 795 CE1 HIS A 440 -3.789 2.005 3.197 1.00 0.00 C flip ATOM 796 NE2 HIS A 440 -4.163 1.386 4.299 1.00 0.00 N flip ATOM 0 H HIS A 440 -2.298 -3.770 1.750 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.546 -2.640 3.034 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.200 -1.960 3.419 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.076 -1.386 1.768 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -4.059 -0.650 5.017 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -3.904 3.054 2.969 1.00 0.00 H new ATOM 0 HE2 HIS A 440 -4.621 1.841 5.089 1.00 0.00 H new ATOM 804 N VAL A 441 -4.131 -1.841 -0.150 1.00 0.00 N ATOM 805 CA VAL A 441 -4.826 -1.287 -1.308 1.00 0.00 C ATOM 806 C VAL A 441 -6.030 -2.147 -1.667 1.00 0.00 C ATOM 807 O VAL A 441 -7.050 -1.643 -2.136 1.00 0.00 O ATOM 808 CB VAL A 441 -3.907 -1.173 -2.546 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.416 -0.089 -3.483 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.468 -0.893 -2.142 1.00 0.00 C ATOM 0 H VAL A 441 -3.198 -2.203 -0.347 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.148 -0.284 -1.028 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.927 -2.129 -3.069 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.759 -0.020 -4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.426 -0.336 -3.811 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.429 0.867 -2.960 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.847 -0.818 -3.035 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.421 0.045 -1.588 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.102 -1.704 -1.513 1.00 0.00 H new ATOM 820 N PHE A 442 -5.904 -3.450 -1.436 1.00 0.00 N ATOM 821 CA PHE A 442 -6.981 -4.387 -1.729 1.00 0.00 C ATOM 822 C PHE A 442 -8.202 -4.092 -0.866 1.00 0.00 C ATOM 823 O PHE A 442 -9.333 -4.101 -1.351 1.00 0.00 O ATOM 824 CB PHE A 442 -6.511 -5.826 -1.496 1.00 0.00 C ATOM 825 CG PHE A 442 -6.244 -6.581 -2.766 1.00 0.00 C ATOM 826 CD1 PHE A 442 -7.220 -6.684 -3.743 1.00 0.00 C ATOM 827 CD2 PHE A 442 -5.018 -7.190 -2.982 1.00 0.00 C ATOM 828 CE1 PHE A 442 -6.980 -7.379 -4.913 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.771 -7.887 -4.150 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.753 -7.982 -5.117 1.00 0.00 C ATOM 0 H PHE A 442 -5.065 -3.881 -1.046 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.260 -4.270 -2.776 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.602 -5.810 -0.894 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.267 -6.358 -0.918 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -8.181 -6.215 -3.589 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.247 -7.119 -2.229 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -7.750 -7.451 -5.667 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.811 -8.357 -4.306 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.562 -8.526 -6.030 1.00 0.00 H new ATOM 840 N CYS A 443 -7.967 -3.824 0.415 1.00 0.00 N ATOM 841 CA CYS A 443 -9.052 -3.522 1.344 1.00 0.00 C ATOM 842 C CYS A 443 -9.905 -2.369 0.824 1.00 0.00 C ATOM 843 O CYS A 443 -11.105 -2.300 1.089 1.00 0.00 O ATOM 844 CB CYS A 443 -8.487 -3.169 2.722 1.00 0.00 C ATOM 845 SG CYS A 443 -9.654 -3.414 4.082 1.00 0.00 S ATOM 0 H CYS A 443 -7.037 -3.810 0.833 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.681 -4.408 1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.599 -3.775 2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.166 -2.127 2.716 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.085 -3.091 5.205 1.00 0.00 H new ATOM 851 N HIS A 444 -9.273 -1.468 0.082 1.00 0.00 N ATOM 852 CA HIS A 444 -9.963 -0.316 -0.481 1.00 0.00 C ATOM 853 C HIS A 444 -10.749 -0.701 -1.733 1.00 0.00 C ATOM 854 O HIS A 444 -11.667 0.009 -2.143 1.00 0.00 O ATOM 855 CB HIS A 444 -8.954 0.786 -0.808 1.00 0.00 C ATOM 856 CG HIS A 444 -7.945 0.998 0.276 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.235 0.905 1.618 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.622 1.293 0.199 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.107 1.139 2.301 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.099 1.379 1.485 1.00 0.00 N ATOM 0 H HIS A 444 -8.279 -1.514 -0.144 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.672 0.054 0.260 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.437 0.534 -1.734 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.489 1.719 -0.986 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.148 0.695 2.021 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.065 1.438 -0.715 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.033 1.132 3.378 1.00 0.00 H new ATOM 868 N SER A 445 -10.385 -1.830 -2.338 1.00 0.00 N ATOM 869 CA SER A 445 -11.059 -2.304 -3.540 1.00 0.00 C ATOM 870 C SER A 445 -12.135 -3.337 -3.203 1.00 0.00 C ATOM 871 O SER A 445 -12.991 -3.644 -4.032 1.00 0.00 O ATOM 872 CB SER A 445 -10.045 -2.908 -4.512 1.00 0.00 C ATOM 873 OG SER A 445 -9.552 -4.147 -4.032 1.00 0.00 O ATOM 0 H SER A 445 -9.628 -2.431 -2.014 1.00 0.00 H new ATOM 0 HA SER A 445 -11.544 -1.448 -4.010 1.00 0.00 H new ATOM 0 HB2 SER A 445 -10.512 -3.052 -5.486 1.00 0.00 H new ATOM 0 HB3 SER A 445 -9.216 -2.214 -4.655 1.00 0.00 H new ATOM 0 HG SER A 445 -9.568 -4.148 -3.052 1.00 0.00 H new ATOM 879 N LEU A 446 -12.089 -3.869 -1.983 1.00 0.00 N ATOM 880 CA LEU A 446 -13.065 -4.864 -1.549 1.00 0.00 C ATOM 881 C LEU A 446 -14.143 -4.224 -0.681 1.00 0.00 C ATOM 882 O LEU A 446 -15.225 -4.832 -0.538 1.00 0.00 O ATOM 883 CB LEU A 446 -12.374 -5.990 -0.776 1.00 0.00 C ATOM 884 CG LEU A 446 -11.227 -6.681 -1.518 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.732 -7.887 -0.734 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.666 -7.097 -2.914 1.00 0.00 C ATOM 887 OXT LEU A 446 -13.896 -3.121 -0.150 1.00 0.00 O ATOM 0 H LEU A 446 -11.389 -3.628 -1.281 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.538 -5.282 -2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -11.988 -5.584 0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -13.120 -6.740 -0.514 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.405 -5.972 -1.613 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.917 -8.365 -1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.376 -7.564 0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.548 -8.598 -0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.837 -7.586 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.506 -7.788 -2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.970 -6.215 -3.478 1.00 0.00 H new