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 163:sc= 0.0249 USER MOD Set 1.2: A 425 CYS SG : rot -160:sc= -1.86 USER MOD Set 1.3: A 440 HIS : no HE2:sc= -2.81 X(o=-8.8,f=-8.9) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -4.18 K(o=-8.8,f=-16!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.211 X(o=-0.21,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 X(o=0,f=-0.33) 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 9.252 2.364 -2.691 1.00 0.00 N ATOM 459 CA CYS A 419 8.256 2.870 -1.754 1.00 0.00 C ATOM 460 C CYS A 419 6.867 2.870 -2.385 1.00 0.00 C ATOM 461 O CYS A 419 6.727 2.738 -3.601 1.00 0.00 O ATOM 462 CB CYS A 419 8.625 4.283 -1.294 1.00 0.00 C ATOM 463 SG CYS A 419 8.536 5.536 -2.596 1.00 0.00 S ATOM 0 HA CYS A 419 8.240 2.209 -0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 419 7.960 4.573 -0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.637 4.268 -0.889 1.00 0.00 H new ATOM 0 HG CYS A 419 8.864 6.695 -2.106 1.00 0.00 H new ATOM 469 N PHE A 420 5.844 3.019 -1.550 1.00 0.00 N ATOM 470 CA PHE A 420 4.467 3.038 -2.027 1.00 0.00 C ATOM 471 C PHE A 420 3.660 4.122 -1.318 1.00 0.00 C ATOM 472 O PHE A 420 3.958 4.486 -0.181 1.00 0.00 O ATOM 473 CB PHE A 420 3.811 1.675 -1.803 1.00 0.00 C ATOM 474 CG PHE A 420 4.503 0.548 -2.517 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.458 0.455 -3.899 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.196 -0.419 -1.806 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.092 -0.581 -4.558 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.832 -1.457 -2.459 1.00 0.00 C ATOM 479 CZ PHE A 420 5.779 -1.539 -3.837 1.00 0.00 C ATOM 0 H PHE A 420 5.943 3.128 -0.541 1.00 0.00 H new ATOM 0 HA PHE A 420 4.482 3.259 -3.094 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.794 1.461 -0.734 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.774 1.722 -2.135 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.922 1.200 -4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.239 -0.360 -0.728 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.051 -0.642 -5.635 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.370 -2.203 -1.893 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.274 -2.351 -4.350 1.00 0.00 H new ATOM 489 N ASN A 421 2.637 4.631 -1.996 1.00 0.00 N ATOM 490 CA ASN A 421 1.788 5.672 -1.428 1.00 0.00 C ATOM 491 C ASN A 421 0.323 5.435 -1.781 1.00 0.00 C ATOM 492 O ASN A 421 -0.058 5.488 -2.951 1.00 0.00 O ATOM 493 CB ASN A 421 2.229 7.049 -1.929 1.00 0.00 C ATOM 494 CG ASN A 421 1.431 8.176 -1.300 1.00 0.00 C ATOM 495 OD1 ASN A 421 0.919 9.051 -1.997 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.324 8.159 0.023 1.00 0.00 N ATOM 0 H ASN A 421 2.376 4.340 -2.938 1.00 0.00 H new ATOM 0 HA ASN A 421 1.891 5.637 -0.343 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.287 7.191 -1.710 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.119 7.091 -3.013 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.800 8.892 0.502 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.765 7.413 0.561 1.00 0.00 H new ATOM 503 N CYS A 422 -0.494 5.175 -0.766 1.00 0.00 N ATOM 504 CA CYS A 422 -1.918 4.933 -0.976 1.00 0.00 C ATOM 505 C CYS A 422 -2.672 6.251 -1.145 1.00 0.00 C ATOM 506 O CYS A 422 -2.782 7.032 -0.201 1.00 0.00 O ATOM 507 CB CYS A 422 -2.504 4.153 0.204 1.00 0.00 C ATOM 508 SG CYS A 422 -4.250 3.718 0.008 1.00 0.00 S ATOM 0 H CYS A 422 -0.196 5.126 0.208 1.00 0.00 H new ATOM 0 HA CYS A 422 -2.031 4.345 -1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.927 3.239 0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.388 4.746 1.111 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.562 2.783 0.856 1.00 0.00 H new ATOM 513 N PRO A 423 -3.208 6.522 -2.350 1.00 0.00 N ATOM 514 CA PRO A 423 -3.955 7.752 -2.622 1.00 0.00 C ATOM 515 C PRO A 423 -5.347 7.737 -1.996 1.00 0.00 C ATOM 516 O PRO A 423 -6.087 8.718 -2.081 1.00 0.00 O ATOM 517 CB PRO A 423 -4.061 7.795 -4.156 1.00 0.00 C ATOM 518 CG PRO A 423 -3.222 6.663 -4.659 1.00 0.00 C ATOM 519 CD PRO A 423 -3.136 5.669 -3.539 1.00 0.00 C ATOM 0 HA PRO A 423 -3.456 8.623 -2.197 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -5.096 7.687 -4.479 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.704 8.748 -4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -3.669 6.212 -5.545 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -2.230 7.012 -4.945 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.954 4.949 -3.572 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.208 5.099 -3.573 1.00 0.00 H new ATOM 527 N ILE A 424 -5.701 6.619 -1.374 1.00 0.00 N ATOM 528 CA ILE A 424 -7.003 6.473 -0.743 1.00 0.00 C ATOM 529 C ILE A 424 -6.925 6.731 0.761 1.00 0.00 C ATOM 530 O ILE A 424 -7.902 7.154 1.378 1.00 0.00 O ATOM 531 CB ILE A 424 -7.577 5.062 -0.990 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.851 4.854 -2.479 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.845 4.847 -0.178 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.502 3.465 -2.969 1.00 0.00 C ATOM 0 H ILE A 424 -5.101 5.798 -1.294 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.664 7.215 -1.192 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.839 4.328 -0.667 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.906 5.046 -2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.281 5.586 -3.051 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.233 3.846 -0.367 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.620 4.954 0.883 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.592 5.586 -0.467 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.722 3.389 -4.034 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.441 3.277 -2.803 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -8.091 2.728 -2.423 1.00 0.00 H new ATOM 546 N CYS A 425 -5.763 6.461 1.348 1.00 0.00 N ATOM 547 CA CYS A 425 -5.574 6.653 2.783 1.00 0.00 C ATOM 548 C CYS A 425 -4.370 7.548 3.084 1.00 0.00 C ATOM 549 O CYS A 425 -4.155 7.939 4.232 1.00 0.00 O ATOM 550 CB CYS A 425 -5.404 5.299 3.468 1.00 0.00 C ATOM 551 SG CYS A 425 -6.744 4.141 3.119 1.00 0.00 S ATOM 0 H CYS A 425 -4.941 6.110 0.856 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.461 7.153 3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.460 4.856 3.150 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.338 5.452 4.545 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.762 3.212 4.028 1.00 0.00 H new ATOM 556 N ASP A 426 -3.590 7.872 2.057 1.00 0.00 N ATOM 557 CA ASP A 426 -2.415 8.720 2.228 1.00 0.00 C ATOM 558 C ASP A 426 -1.397 8.059 3.153 1.00 0.00 C ATOM 559 O ASP A 426 -0.818 8.710 4.024 1.00 0.00 O ATOM 560 CB ASP A 426 -2.822 10.086 2.784 1.00 0.00 C ATOM 561 CG ASP A 426 -3.145 11.084 1.689 1.00 0.00 C ATOM 562 OD1 ASP A 426 -2.357 11.182 0.725 1.00 0.00 O ATOM 563 OD2 ASP A 426 -4.186 11.765 1.794 1.00 0.00 O ATOM 0 H ASP A 426 -3.750 7.561 1.099 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.952 8.859 1.251 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.691 9.967 3.431 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.015 10.478 3.403 1.00 0.00 H new ATOM 568 N LYS A 427 -1.182 6.762 2.957 1.00 0.00 N ATOM 569 CA LYS A 427 -0.233 6.012 3.771 1.00 0.00 C ATOM 570 C LYS A 427 0.949 5.538 2.932 1.00 0.00 C ATOM 571 O LYS A 427 0.796 5.219 1.753 1.00 0.00 O ATOM 572 CB LYS A 427 -0.924 4.812 4.422 1.00 0.00 C ATOM 573 CG LYS A 427 -1.805 5.185 5.602 1.00 0.00 C ATOM 574 CD LYS A 427 -1.826 4.086 6.652 1.00 0.00 C ATOM 575 CE LYS A 427 -3.061 4.182 7.535 1.00 0.00 C ATOM 576 NZ LYS A 427 -2.798 4.969 8.772 1.00 0.00 N ATOM 0 H LYS A 427 -1.653 6.209 2.241 1.00 0.00 H new ATOM 0 HA LYS A 427 0.141 6.675 4.551 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.530 4.302 3.673 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.166 4.103 4.755 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -1.442 6.110 6.050 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -2.820 5.376 5.253 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -1.803 3.113 6.162 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -0.930 4.154 7.269 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -3.873 4.646 6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -3.393 3.180 7.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -3.664 5.011 9.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -2.041 4.513 9.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -2.506 5.933 8.514 1.00 0.00 H new ATOM 590 N ILE A 428 2.128 5.497 3.545 1.00 0.00 N ATOM 591 CA ILE A 428 3.335 5.064 2.852 1.00 0.00 C ATOM 592 C ILE A 428 3.719 3.642 3.250 1.00 0.00 C ATOM 593 O ILE A 428 3.618 3.265 4.417 1.00 0.00 O ATOM 594 CB ILE A 428 4.520 6.004 3.145 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.114 7.460 2.909 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.718 5.634 2.279 1.00 0.00 C ATOM 597 CD1 ILE A 428 3.693 8.180 4.171 1.00 0.00 C ATOM 0 H ILE A 428 2.273 5.759 4.520 1.00 0.00 H new ATOM 0 HA ILE A 428 3.113 5.093 1.785 1.00 0.00 H new ATOM 0 HB ILE A 428 4.805 5.891 4.191 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.950 7.994 2.457 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.293 7.489 2.192 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.547 6.307 2.498 1.00 0.00 H new ATOM 0 HG22 ILE A 428 6.018 4.608 2.492 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.447 5.722 1.227 1.00 0.00 H new ATOM 0 HD11 ILE A 428 3.419 9.207 3.930 1.00 0.00 H new ATOM 0 HD12 ILE A 428 2.837 7.670 4.613 1.00 0.00 H new ATOM 0 HD13 ILE A 428 4.520 8.183 4.881 1.00 0.00 H new ATOM 609 N PHE A 429 4.164 2.861 2.272 1.00 0.00 N ATOM 610 CA PHE A 429 4.568 1.482 2.519 1.00 0.00 C ATOM 611 C PHE A 429 5.903 1.177 1.837 1.00 0.00 C ATOM 612 O PHE A 429 6.014 1.262 0.615 1.00 0.00 O ATOM 613 CB PHE A 429 3.497 0.514 2.008 1.00 0.00 C ATOM 614 CG PHE A 429 2.156 0.688 2.662 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.945 0.263 3.963 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.104 1.273 1.973 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.712 0.418 4.567 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.131 1.430 2.571 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.328 1.001 3.869 1.00 0.00 C ATOM 0 H PHE A 429 4.254 3.159 1.301 1.00 0.00 H new ATOM 0 HA PHE A 429 4.686 1.352 3.595 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.385 0.647 0.932 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.839 -0.508 2.169 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.754 -0.195 4.512 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.252 1.610 0.958 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.562 0.084 5.583 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.942 1.888 2.024 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.294 1.121 4.338 1.00 0.00 H new ATOM 629 N PRO A 430 6.940 0.810 2.617 1.00 0.00 N ATOM 630 CA PRO A 430 8.261 0.490 2.067 1.00 0.00 C ATOM 631 C PRO A 430 8.206 -0.689 1.101 1.00 0.00 C ATOM 632 O PRO A 430 7.280 -1.498 1.146 1.00 0.00 O ATOM 633 CB PRO A 430 9.105 0.143 3.298 1.00 0.00 C ATOM 634 CG PRO A 430 8.123 -0.160 4.377 1.00 0.00 C ATOM 635 CD PRO A 430 6.908 0.674 4.083 1.00 0.00 C ATOM 0 HA PRO A 430 8.671 1.318 1.489 1.00 0.00 H new ATOM 0 HB2 PRO A 430 9.751 -0.713 3.103 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.752 0.974 3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 430 7.873 -1.221 4.390 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.534 0.082 5.357 1.00 0.00 H new ATOM 0 HD2 PRO A 430 5.994 0.187 4.422 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.956 1.644 4.579 1.00 0.00 H new ATOM 643 N ALA A 431 9.197 -0.775 0.218 1.00 0.00 N ATOM 644 CA ALA A 431 9.255 -1.850 -0.768 1.00 0.00 C ATOM 645 C ALA A 431 9.153 -3.222 -0.108 1.00 0.00 C ATOM 646 O ALA A 431 8.736 -4.193 -0.740 1.00 0.00 O ATOM 647 CB ALA A 431 10.536 -1.748 -1.582 1.00 0.00 C ATOM 0 H ALA A 431 9.971 -0.113 0.165 1.00 0.00 H new ATOM 0 HA ALA A 431 8.400 -1.739 -1.434 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.567 -2.555 -2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.563 -0.789 -2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.397 -1.827 -0.918 1.00 0.00 H new ATOM 653 N THR A 432 9.523 -3.299 1.167 1.00 0.00 N ATOM 654 CA THR A 432 9.455 -4.554 1.906 1.00 0.00 C ATOM 655 C THR A 432 8.038 -4.796 2.410 1.00 0.00 C ATOM 656 O THR A 432 7.644 -5.934 2.667 1.00 0.00 O ATOM 657 CB THR A 432 10.436 -4.539 3.078 1.00 0.00 C ATOM 658 OG1 THR A 432 10.377 -5.758 3.798 1.00 0.00 O ATOM 659 CG2 THR A 432 10.180 -3.414 4.059 1.00 0.00 C ATOM 0 H THR A 432 9.872 -2.508 1.708 1.00 0.00 H new ATOM 0 HA THR A 432 9.731 -5.365 1.232 1.00 0.00 H new ATOM 0 HB THR A 432 11.419 -4.392 2.630 1.00 0.00 H new ATOM 0 HG1 THR A 432 11.013 -5.729 4.543 1.00 0.00 H new ATOM 0 HG21 THR A 432 10.911 -3.461 4.866 1.00 0.00 H new ATOM 0 HG22 THR A 432 10.268 -2.457 3.546 1.00 0.00 H new ATOM 0 HG23 THR A 432 9.176 -3.513 4.473 1.00 0.00 H new ATOM 667 N GLU A 433 7.274 -3.717 2.540 1.00 0.00 N ATOM 668 CA GLU A 433 5.898 -3.807 3.000 1.00 0.00 C ATOM 669 C GLU A 433 4.936 -3.897 1.818 1.00 0.00 C ATOM 670 O GLU A 433 3.734 -3.673 1.964 1.00 0.00 O ATOM 671 CB GLU A 433 5.552 -2.597 3.868 1.00 0.00 C ATOM 672 CG GLU A 433 4.334 -2.810 4.748 1.00 0.00 C ATOM 673 CD GLU A 433 4.448 -2.101 6.084 1.00 0.00 C ATOM 674 OE1 GLU A 433 4.312 -0.860 6.111 1.00 0.00 O ATOM 675 OE2 GLU A 433 4.673 -2.788 7.102 1.00 0.00 O ATOM 0 H GLU A 433 7.588 -2.769 2.332 1.00 0.00 H new ATOM 0 HA GLU A 433 5.795 -4.713 3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.408 -2.356 4.498 1.00 0.00 H new ATOM 0 HB3 GLU A 433 5.378 -1.735 3.223 1.00 0.00 H new ATOM 0 HG2 GLU A 433 3.446 -2.453 4.226 1.00 0.00 H new ATOM 0 HG3 GLU A 433 4.196 -3.878 4.918 1.00 0.00 H new ATOM 682 N LYS A 434 5.471 -4.232 0.643 1.00 0.00 N ATOM 683 CA LYS A 434 4.658 -4.356 -0.561 1.00 0.00 C ATOM 684 C LYS A 434 3.529 -5.354 -0.343 1.00 0.00 C ATOM 685 O LYS A 434 2.430 -5.188 -0.870 1.00 0.00 O ATOM 686 CB LYS A 434 5.524 -4.798 -1.744 1.00 0.00 C ATOM 687 CG LYS A 434 4.824 -4.679 -3.089 1.00 0.00 C ATOM 688 CD LYS A 434 4.655 -6.035 -3.757 1.00 0.00 C ATOM 689 CE LYS A 434 4.878 -5.951 -5.259 1.00 0.00 C ATOM 690 NZ LYS A 434 6.190 -6.531 -5.659 1.00 0.00 N ATOM 0 H LYS A 434 6.463 -4.422 0.503 1.00 0.00 H new ATOM 0 HA LYS A 434 4.225 -3.381 -0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.433 -4.197 -1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.829 -5.833 -1.593 1.00 0.00 H new ATOM 0 HG2 LYS A 434 3.846 -4.217 -2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 434 5.398 -4.021 -3.741 1.00 0.00 H new ATOM 0 HD2 LYS A 434 5.359 -6.745 -3.323 1.00 0.00 H new ATOM 0 HD3 LYS A 434 3.654 -6.417 -3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 434 4.076 -6.478 -5.775 1.00 0.00 H new ATOM 0 HE3 LYS A 434 4.830 -4.909 -5.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 6.304 -6.454 -6.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 6.958 -6.012 -5.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 6.226 -7.532 -5.380 1.00 0.00 H new ATOM 704 N GLN A 435 3.808 -6.386 0.445 1.00 0.00 N ATOM 705 CA GLN A 435 2.810 -7.407 0.743 1.00 0.00 C ATOM 706 C GLN A 435 1.651 -6.793 1.521 1.00 0.00 C ATOM 707 O GLN A 435 0.481 -6.958 1.160 1.00 0.00 O ATOM 708 CB GLN A 435 3.440 -8.549 1.549 1.00 0.00 C ATOM 709 CG GLN A 435 4.872 -8.872 1.144 1.00 0.00 C ATOM 710 CD GLN A 435 5.319 -10.238 1.625 1.00 0.00 C ATOM 711 OE1 GLN A 435 4.823 -10.749 2.629 1.00 0.00 O ATOM 712 NE2 GLN A 435 6.264 -10.838 0.909 1.00 0.00 N ATOM 0 H GLN A 435 4.714 -6.538 0.888 1.00 0.00 H new ATOM 0 HA GLN A 435 2.432 -7.811 -0.196 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.422 -8.287 2.607 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.829 -9.444 1.432 1.00 0.00 H new ATOM 0 HG2 GLN A 435 4.958 -8.827 0.058 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.540 -8.112 1.548 1.00 0.00 H new ATOM 0 HE21 GLN A 435 6.648 -10.378 0.083 1.00 0.00 H new ATOM 0 HE22 GLN A 435 6.606 -11.759 1.185 1.00 0.00 H new ATOM 721 N ILE A 436 1.987 -6.058 2.577 1.00 0.00 N ATOM 722 CA ILE A 436 0.981 -5.395 3.391 1.00 0.00 C ATOM 723 C ILE A 436 0.330 -4.273 2.598 1.00 0.00 C ATOM 724 O ILE A 436 -0.860 -4.001 2.746 1.00 0.00 O ATOM 725 CB ILE A 436 1.583 -4.815 4.686 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.445 -5.865 5.391 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.478 -4.321 5.608 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.068 -5.370 6.678 1.00 0.00 C ATOM 0 H ILE A 436 2.947 -5.908 2.886 1.00 0.00 H new ATOM 0 HA ILE A 436 0.237 -6.143 3.665 1.00 0.00 H new ATOM 0 HB ILE A 436 2.218 -3.968 4.426 1.00 0.00 H new ATOM 0 HG12 ILE A 436 1.833 -6.741 5.606 1.00 0.00 H new ATOM 0 HG13 ILE A 436 3.236 -6.188 4.714 1.00 0.00 H new ATOM 0 HG21 ILE A 436 0.918 -3.914 6.518 1.00 0.00 H new ATOM 0 HG22 ILE A 436 -0.096 -3.544 5.104 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.181 -5.151 5.863 1.00 0.00 H new ATOM 0 HD11 ILE A 436 3.665 -6.166 7.123 1.00 0.00 H new ATOM 0 HD12 ILE A 436 3.707 -4.512 6.467 1.00 0.00 H new ATOM 0 HD13 ILE A 436 2.282 -5.074 7.373 1.00 0.00 H new ATOM 740 N PHE A 437 1.122 -3.636 1.740 1.00 0.00 N ATOM 741 CA PHE A 437 0.622 -2.556 0.904 1.00 0.00 C ATOM 742 C PHE A 437 -0.429 -3.091 -0.057 1.00 0.00 C ATOM 743 O PHE A 437 -1.505 -2.513 -0.201 1.00 0.00 O ATOM 744 CB PHE A 437 1.767 -1.903 0.123 1.00 0.00 C ATOM 745 CG PHE A 437 1.296 -0.941 -0.932 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.291 -0.031 -0.654 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.855 -0.953 -2.200 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.151 0.850 -1.620 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.418 -0.072 -3.171 1.00 0.00 C ATOM 750 CZ PHE A 437 0.412 0.830 -2.880 1.00 0.00 C ATOM 0 H PHE A 437 2.110 -3.851 1.608 1.00 0.00 H new ATOM 0 HA PHE A 437 0.169 -1.800 1.545 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.419 -1.376 0.820 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.367 -2.682 -0.348 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.153 -0.010 0.330 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.640 -1.658 -2.432 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.937 1.554 -1.390 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.862 -0.088 -4.155 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.067 1.518 -3.637 1.00 0.00 H new ATOM 760 N GLU A 438 -0.112 -4.209 -0.706 1.00 0.00 N ATOM 761 CA GLU A 438 -1.035 -4.830 -1.646 1.00 0.00 C ATOM 762 C GLU A 438 -2.340 -5.168 -0.941 1.00 0.00 C ATOM 763 O GLU A 438 -3.425 -4.909 -1.459 1.00 0.00 O ATOM 764 CB GLU A 438 -0.415 -6.091 -2.251 1.00 0.00 C ATOM 765 CG GLU A 438 -0.449 -6.117 -3.771 1.00 0.00 C ATOM 766 CD GLU A 438 -0.283 -7.516 -4.333 1.00 0.00 C ATOM 767 OE1 GLU A 438 -0.935 -8.446 -3.813 1.00 0.00 O ATOM 768 OE2 GLU A 438 0.498 -7.681 -5.293 1.00 0.00 O ATOM 0 H GLU A 438 0.775 -4.701 -0.597 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.240 -4.128 -2.454 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.620 -6.173 -1.918 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -0.943 -6.965 -1.869 1.00 0.00 H new ATOM 0 HG2 GLU A 438 -1.395 -5.700 -4.117 1.00 0.00 H new ATOM 0 HG3 GLU A 438 0.343 -5.477 -4.160 1.00 0.00 H new ATOM 775 N ASP A 439 -2.225 -5.728 0.260 1.00 0.00 N ATOM 776 CA ASP A 439 -3.399 -6.073 1.047 1.00 0.00 C ATOM 777 C ASP A 439 -4.132 -4.804 1.468 1.00 0.00 C ATOM 778 O ASP A 439 -5.363 -4.766 1.514 1.00 0.00 O ATOM 779 CB ASP A 439 -2.996 -6.882 2.282 1.00 0.00 C ATOM 780 CG ASP A 439 -4.179 -7.567 2.936 1.00 0.00 C ATOM 781 OD1 ASP A 439 -5.245 -6.926 3.054 1.00 0.00 O ATOM 782 OD2 ASP A 439 -4.041 -8.744 3.329 1.00 0.00 O ATOM 0 H ASP A 439 -1.335 -5.951 0.705 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.064 -6.683 0.436 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.258 -7.632 1.997 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.517 -6.222 3.005 1.00 0.00 H new ATOM 787 N HIS A 440 -3.359 -3.763 1.772 1.00 0.00 N ATOM 788 CA HIS A 440 -3.917 -2.483 2.188 1.00 0.00 C ATOM 789 C HIS A 440 -4.736 -1.854 1.065 1.00 0.00 C ATOM 790 O HIS A 440 -5.861 -1.405 1.283 1.00 0.00 O ATOM 791 CB HIS A 440 -2.792 -1.534 2.610 1.00 0.00 C ATOM 792 CG HIS A 440 -3.272 -0.185 3.047 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.854 0.065 4.269 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.236 1.008 2.399 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.147 1.371 4.325 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.791 1.987 3.215 1.00 0.00 N ATOM 0 H HIS A 440 -2.340 -3.784 1.737 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.578 -2.658 3.037 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.230 -1.991 3.425 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.101 -1.411 1.776 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -4.031 -0.622 5.002 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.839 1.170 1.408 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.614 1.856 5.169 1.00 0.00 H new ATOM 804 N VAL A 441 -4.171 -1.831 -0.141 1.00 0.00 N ATOM 805 CA VAL A 441 -4.866 -1.262 -1.290 1.00 0.00 C ATOM 806 C VAL A 441 -6.076 -2.114 -1.654 1.00 0.00 C ATOM 807 O VAL A 441 -7.096 -1.601 -2.115 1.00 0.00 O ATOM 808 CB VAL A 441 -3.953 -1.138 -2.531 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.442 -0.020 -3.438 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.505 -0.899 -2.132 1.00 0.00 C ATOM 0 H VAL A 441 -3.241 -2.197 -0.345 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.181 -0.260 -0.997 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.999 -2.081 -3.075 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.789 0.055 -4.307 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.459 -0.236 -3.766 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.429 0.923 -2.892 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.890 -0.817 -3.028 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.434 0.024 -1.557 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.152 -1.733 -1.525 1.00 0.00 H new ATOM 820 N PHE A 442 -5.954 -3.421 -1.437 1.00 0.00 N ATOM 821 CA PHE A 442 -7.035 -4.350 -1.735 1.00 0.00 C ATOM 822 C PHE A 442 -8.256 -4.057 -0.869 1.00 0.00 C ATOM 823 O PHE A 442 -9.387 -4.056 -1.353 1.00 0.00 O ATOM 824 CB PHE A 442 -6.571 -5.793 -1.514 1.00 0.00 C ATOM 825 CG PHE A 442 -6.310 -6.541 -2.790 1.00 0.00 C ATOM 826 CD1 PHE A 442 -7.281 -6.612 -3.777 1.00 0.00 C ATOM 827 CD2 PHE A 442 -5.096 -7.173 -3.004 1.00 0.00 C ATOM 828 CE1 PHE A 442 -7.045 -7.300 -4.952 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.854 -7.863 -4.177 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.831 -7.926 -5.152 1.00 0.00 C ATOM 0 H PHE A 442 -5.116 -3.859 -1.055 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.314 -4.222 -2.781 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.661 -5.786 -0.914 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.328 -6.326 -0.938 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -8.233 -6.124 -3.626 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.329 -7.126 -2.245 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -7.810 -7.348 -5.713 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.903 -8.352 -4.331 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.645 -8.464 -6.070 1.00 0.00 H new ATOM 840 N CYS A 443 -8.019 -3.803 0.416 1.00 0.00 N ATOM 841 CA CYS A 443 -9.103 -3.506 1.348 1.00 0.00 C ATOM 842 C CYS A 443 -9.951 -2.344 0.841 1.00 0.00 C ATOM 843 O CYS A 443 -11.150 -2.271 1.107 1.00 0.00 O ATOM 844 CB CYS A 443 -8.538 -3.169 2.730 1.00 0.00 C ATOM 845 SG CYS A 443 -9.703 -3.427 4.088 1.00 0.00 S ATOM 0 H CYS A 443 -7.089 -3.797 0.834 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.735 -4.391 1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.651 -3.778 2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.216 -2.128 2.735 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.132 -3.117 5.214 1.00 0.00 H new ATOM 851 N HIS A 444 -9.315 -1.439 0.107 1.00 0.00 N ATOM 852 CA HIS A 444 -10.001 -0.277 -0.444 1.00 0.00 C ATOM 853 C HIS A 444 -10.790 -0.647 -1.698 1.00 0.00 C ATOM 854 O HIS A 444 -11.708 0.069 -2.098 1.00 0.00 O ATOM 855 CB HIS A 444 -8.988 0.824 -0.761 1.00 0.00 C ATOM 856 CG HIS A 444 -7.977 1.021 0.324 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.265 0.916 1.665 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.652 1.310 0.248 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.134 1.140 2.348 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.126 1.382 1.532 1.00 0.00 N ATOM 0 H HIS A 444 -8.322 -1.488 -0.121 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.707 0.089 0.301 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.473 0.579 -1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.519 1.761 -0.929 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.178 0.705 2.068 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.096 1.460 -0.665 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.058 1.124 3.425 1.00 0.00 H new ATOM 868 N SER A 445 -10.430 -1.770 -2.315 1.00 0.00 N ATOM 869 CA SER A 445 -11.109 -2.232 -3.521 1.00 0.00 C ATOM 870 C SER A 445 -12.110 -3.343 -3.202 1.00 0.00 C ATOM 871 O SER A 445 -12.968 -3.667 -4.023 1.00 0.00 O ATOM 872 CB SER A 445 -10.087 -2.730 -4.544 1.00 0.00 C ATOM 873 OG SER A 445 -9.499 -3.950 -4.125 1.00 0.00 O ATOM 0 H SER A 445 -9.673 -2.376 -1.999 1.00 0.00 H new ATOM 0 HA SER A 445 -11.658 -1.389 -3.941 1.00 0.00 H new ATOM 0 HB2 SER A 445 -10.573 -2.870 -5.510 1.00 0.00 H new ATOM 0 HB3 SER A 445 -9.311 -1.977 -4.683 1.00 0.00 H new ATOM 0 HG SER A 445 -9.492 -3.991 -3.146 1.00 0.00 H new ATOM 879 N LEU A 446 -11.997 -3.923 -2.010 1.00 0.00 N ATOM 880 CA LEU A 446 -12.897 -4.994 -1.595 1.00 0.00 C ATOM 881 C LEU A 446 -14.097 -4.434 -0.839 1.00 0.00 C ATOM 882 O LEU A 446 -15.232 -4.585 -1.339 1.00 0.00 O ATOM 883 CB LEU A 446 -12.154 -6.006 -0.717 1.00 0.00 C ATOM 884 CG LEU A 446 -11.017 -6.759 -1.411 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.475 -7.856 -0.508 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.490 -7.343 -2.734 1.00 0.00 C ATOM 887 OXT LEU A 446 -13.894 -3.849 0.245 1.00 0.00 O ATOM 0 H LEU A 446 -11.293 -3.670 -1.317 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.257 -5.498 -2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -11.747 -5.483 0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -12.873 -6.733 -0.340 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.213 -6.052 -1.616 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.667 -8.381 -1.018 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.096 -7.414 0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.273 -8.560 -0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.667 -7.874 -3.212 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.312 -8.035 -2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.830 -6.538 -3.386 1.00 0.00 H new