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= 0.153 USER MOD Set 1.2: A 425 CYS SG : rot -160:sc= -1.73 USER MOD Set 1.3: A 440 HIS : no HE2:sc= -1.72 K(o=-6.9,f=-8) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -3.61 K(o=-6.9,f=-15!) USER MOD Single : A 419 CYS SG : rot -24:sc= 0.0295 USER MOD Single : A 421 ASN : amide:sc= -0.212 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 92:sc= 0.0408 USER MOD Single : A 434 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 435 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.014) USER MOD Single : A 443 CYS SG : rot 180:sc= 0 USER MOD Single : A 445 SER OG : rot 180:sc=-0.00371 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.080 1.753 -2.740 1.00 0.00 N ATOM 459 CA CYS A 419 8.209 2.430 -1.794 1.00 0.00 C ATOM 460 C CYS A 419 6.813 2.523 -2.382 1.00 0.00 C ATOM 461 O CYS A 419 6.639 2.426 -3.596 1.00 0.00 O ATOM 462 CB CYS A 419 8.743 3.822 -1.445 1.00 0.00 C ATOM 463 SG CYS A 419 9.550 4.681 -2.817 1.00 0.00 S ATOM 0 HA CYS A 419 8.177 1.854 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 419 7.916 4.435 -1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.453 3.730 -0.623 1.00 0.00 H new ATOM 0 HG CYS A 419 9.974 3.811 -3.685 1.00 0.00 H new ATOM 469 N PHE A 420 5.817 2.676 -1.526 1.00 0.00 N ATOM 470 CA PHE A 420 4.443 2.740 -1.993 1.00 0.00 C ATOM 471 C PHE A 420 3.654 3.825 -1.281 1.00 0.00 C ATOM 472 O PHE A 420 3.959 4.195 -0.149 1.00 0.00 O ATOM 473 CB PHE A 420 3.779 1.379 -1.799 1.00 0.00 C ATOM 474 CG PHE A 420 4.564 0.258 -2.419 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.382 -0.068 -3.750 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.493 -0.459 -1.677 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.105 -1.087 -4.333 1.00 0.00 C ATOM 478 CE2 PHE A 420 6.223 -1.480 -2.255 1.00 0.00 C ATOM 479 CZ PHE A 420 6.028 -1.795 -3.586 1.00 0.00 C ATOM 0 H PHE A 420 5.931 2.757 -0.516 1.00 0.00 H new ATOM 0 HA PHE A 420 4.453 2.995 -3.053 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.659 1.187 -0.733 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.780 1.401 -2.234 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.665 0.482 -4.341 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.647 -0.216 -0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 420 4.950 -1.332 -5.373 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.944 -2.030 -1.668 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.596 -2.593 -4.042 1.00 0.00 H new ATOM 489 N ASN A 421 2.636 4.330 -1.964 1.00 0.00 N ATOM 490 CA ASN A 421 1.787 5.379 -1.414 1.00 0.00 C ATOM 491 C ASN A 421 0.325 5.136 -1.773 1.00 0.00 C ATOM 492 O ASN A 421 -0.021 4.995 -2.946 1.00 0.00 O ATOM 493 CB ASN A 421 2.231 6.748 -1.933 1.00 0.00 C ATOM 494 CG ASN A 421 1.416 7.884 -1.346 1.00 0.00 C ATOM 495 OD1 ASN A 421 0.923 8.748 -2.071 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.271 7.889 -0.025 1.00 0.00 N ATOM 0 H ASN A 421 2.377 4.029 -2.904 1.00 0.00 H new ATOM 0 HA ASN A 421 1.885 5.361 -0.329 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.284 6.899 -1.694 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.144 6.767 -3.019 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.734 8.629 0.426 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.697 7.153 0.538 1.00 0.00 H new ATOM 503 N CYS A 422 -0.528 5.088 -0.757 1.00 0.00 N ATOM 504 CA CYS A 422 -1.952 4.861 -0.969 1.00 0.00 C ATOM 505 C CYS A 422 -2.688 6.184 -1.181 1.00 0.00 C ATOM 506 O CYS A 422 -2.793 6.992 -0.262 1.00 0.00 O ATOM 507 CB CYS A 422 -2.553 4.123 0.229 1.00 0.00 C ATOM 508 SG CYS A 422 -4.303 3.707 0.042 1.00 0.00 S ATOM 0 H CYS A 422 -0.259 5.203 0.220 1.00 0.00 H new ATOM 0 HA CYS A 422 -2.069 4.250 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.989 3.205 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.431 4.739 1.120 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.633 2.810 0.924 1.00 0.00 H new ATOM 513 N PRO A 423 -3.214 6.426 -2.397 1.00 0.00 N ATOM 514 CA PRO A 423 -3.943 7.658 -2.710 1.00 0.00 C ATOM 515 C PRO A 423 -5.335 7.683 -2.084 1.00 0.00 C ATOM 516 O PRO A 423 -6.061 8.670 -2.202 1.00 0.00 O ATOM 517 CB PRO A 423 -4.049 7.650 -4.244 1.00 0.00 C ATOM 518 CG PRO A 423 -3.219 6.497 -4.710 1.00 0.00 C ATOM 519 CD PRO A 423 -3.146 5.535 -3.561 1.00 0.00 C ATOM 0 HA PRO A 423 -3.432 8.536 -2.314 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -5.085 7.538 -4.563 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.685 8.587 -4.665 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -3.667 6.024 -5.584 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -2.223 6.829 -5.002 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.971 4.822 -3.575 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.223 4.955 -3.575 1.00 0.00 H new ATOM 527 N ILE A 424 -5.705 6.591 -1.425 1.00 0.00 N ATOM 528 CA ILE A 424 -7.009 6.487 -0.789 1.00 0.00 C ATOM 529 C ILE A 424 -6.920 6.759 0.711 1.00 0.00 C ATOM 530 O ILE A 424 -7.892 7.192 1.331 1.00 0.00 O ATOM 531 CB ILE A 424 -7.619 5.088 -1.018 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.912 4.874 -2.505 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.883 4.910 -0.192 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.695 3.449 -2.964 1.00 0.00 C ATOM 0 H ILE A 424 -5.117 5.764 -1.318 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.651 7.241 -1.244 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.896 4.339 -0.695 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.944 5.160 -2.709 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.276 5.537 -3.092 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.296 3.917 -0.369 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.645 5.021 0.866 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.615 5.664 -0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.921 3.371 -4.027 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.657 3.166 -2.792 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -8.350 2.782 -2.403 1.00 0.00 H new ATOM 546 N CYS A 425 -5.755 6.494 1.295 1.00 0.00 N ATOM 547 CA CYS A 425 -5.554 6.701 2.725 1.00 0.00 C ATOM 548 C CYS A 425 -4.332 7.575 3.010 1.00 0.00 C ATOM 549 O CYS A 425 -4.092 7.961 4.154 1.00 0.00 O ATOM 550 CB CYS A 425 -5.411 5.353 3.428 1.00 0.00 C ATOM 551 SG CYS A 425 -6.798 4.232 3.135 1.00 0.00 S ATOM 0 H CYS A 425 -4.938 6.136 0.801 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.428 7.226 3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.491 4.874 3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.311 5.521 4.500 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.821 3.319 4.060 1.00 0.00 H new ATOM 556 N ASP A 426 -3.561 7.886 1.971 1.00 0.00 N ATOM 557 CA ASP A 426 -2.369 8.715 2.125 1.00 0.00 C ATOM 558 C ASP A 426 -1.356 8.053 3.055 1.00 0.00 C ATOM 559 O ASP A 426 -0.765 8.710 3.912 1.00 0.00 O ATOM 560 CB ASP A 426 -2.750 10.096 2.663 1.00 0.00 C ATOM 561 CG ASP A 426 -3.159 11.054 1.562 1.00 0.00 C ATOM 562 OD1 ASP A 426 -4.145 10.758 0.854 1.00 0.00 O ATOM 563 OD2 ASP A 426 -2.494 12.100 1.408 1.00 0.00 O ATOM 0 H ASP A 426 -3.740 7.577 1.015 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.908 8.829 1.144 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.570 9.992 3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -1.906 10.515 3.210 1.00 0.00 H new ATOM 568 N LYS A 427 -1.163 6.751 2.881 1.00 0.00 N ATOM 569 CA LYS A 427 -0.222 6.001 3.706 1.00 0.00 C ATOM 570 C LYS A 427 0.936 5.468 2.868 1.00 0.00 C ATOM 571 O LYS A 427 0.737 4.969 1.760 1.00 0.00 O ATOM 572 CB LYS A 427 -0.938 4.841 4.403 1.00 0.00 C ATOM 573 CG LYS A 427 -0.477 4.614 5.835 1.00 0.00 C ATOM 574 CD LYS A 427 -0.197 3.144 6.105 1.00 0.00 C ATOM 575 CE LYS A 427 0.204 2.911 7.553 1.00 0.00 C ATOM 576 NZ LYS A 427 1.683 2.870 7.720 1.00 0.00 N ATOM 0 H LYS A 427 -1.645 6.192 2.177 1.00 0.00 H new ATOM 0 HA LYS A 427 0.182 6.678 4.459 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -2.011 5.034 4.402 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.777 3.928 3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 427 0.424 5.198 6.025 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -1.241 4.973 6.525 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -1.084 2.555 5.872 1.00 0.00 H new ATOM 0 HD3 LYS A 427 0.598 2.797 5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -0.210 3.704 8.176 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -0.227 1.973 7.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 1.915 2.709 8.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 2.076 2.097 7.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 2.093 3.775 7.411 1.00 0.00 H new ATOM 590 N ILE A 428 2.148 5.572 3.406 1.00 0.00 N ATOM 591 CA ILE A 428 3.337 5.094 2.710 1.00 0.00 C ATOM 592 C ILE A 428 3.732 3.707 3.204 1.00 0.00 C ATOM 593 O ILE A 428 3.585 3.397 4.386 1.00 0.00 O ATOM 594 CB ILE A 428 4.526 6.057 2.898 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.103 7.491 2.570 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.704 5.631 2.030 1.00 0.00 C ATOM 597 CD1 ILE A 428 5.221 8.501 2.713 1.00 0.00 C ATOM 0 H ILE A 428 2.332 5.983 4.321 1.00 0.00 H new ATOM 0 HA ILE A 428 3.090 5.045 1.649 1.00 0.00 H new ATOM 0 HB ILE A 428 4.842 6.019 3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 428 3.723 7.524 1.549 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.280 7.777 3.225 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.533 6.323 2.177 1.00 0.00 H new ATOM 0 HG22 ILE A 428 6.017 4.625 2.310 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.405 5.640 0.982 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.848 9.495 2.465 1.00 0.00 H new ATOM 0 HD12 ILE A 428 5.586 8.497 3.740 1.00 0.00 H new ATOM 0 HD13 ILE A 428 6.036 8.240 2.037 1.00 0.00 H new ATOM 609 N PHE A 429 4.224 2.870 2.295 1.00 0.00 N ATOM 610 CA PHE A 429 4.625 1.514 2.652 1.00 0.00 C ATOM 611 C PHE A 429 6.013 1.171 2.105 1.00 0.00 C ATOM 612 O PHE A 429 6.224 1.164 0.894 1.00 0.00 O ATOM 613 CB PHE A 429 3.605 0.504 2.118 1.00 0.00 C ATOM 614 CG PHE A 429 2.266 0.578 2.794 1.00 0.00 C ATOM 615 CD1 PHE A 429 2.103 0.109 4.088 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.169 1.110 2.134 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.872 0.172 4.712 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.064 1.176 2.753 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.213 0.707 4.044 1.00 0.00 C ATOM 0 H PHE A 429 4.354 3.106 1.311 1.00 0.00 H new ATOM 0 HA PHE A 429 4.664 1.461 3.740 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.471 0.668 1.049 1.00 0.00 H new ATOM 0 HB3 PHE A 429 4.007 -0.502 2.238 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.948 -0.310 4.614 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.280 1.477 1.124 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.758 -0.196 5.721 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.911 1.594 2.228 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.176 0.758 4.530 1.00 0.00 H new ATOM 629 N PRO A 430 6.977 0.860 2.993 1.00 0.00 N ATOM 630 CA PRO A 430 8.339 0.489 2.590 1.00 0.00 C ATOM 631 C PRO A 430 8.338 -0.741 1.685 1.00 0.00 C ATOM 632 O PRO A 430 7.372 -1.504 1.671 1.00 0.00 O ATOM 633 CB PRO A 430 9.047 0.179 3.914 1.00 0.00 C ATOM 634 CG PRO A 430 8.228 0.853 4.960 1.00 0.00 C ATOM 635 CD PRO A 430 6.812 0.825 4.458 1.00 0.00 C ATOM 0 HA PRO A 430 8.827 1.279 2.019 1.00 0.00 H new ATOM 0 HB2 PRO A 430 9.103 -0.895 4.089 1.00 0.00 H new ATOM 0 HB3 PRO A 430 10.070 0.555 3.911 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.314 0.336 5.916 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.565 1.877 5.120 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.286 -0.073 4.783 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.239 1.679 4.820 1.00 0.00 H new ATOM 643 N ALA A 431 9.407 -0.923 0.915 1.00 0.00 N ATOM 644 CA ALA A 431 9.499 -2.058 -0.003 1.00 0.00 C ATOM 645 C ALA A 431 9.241 -3.377 0.719 1.00 0.00 C ATOM 646 O ALA A 431 8.668 -4.304 0.148 1.00 0.00 O ATOM 647 CB ALA A 431 10.864 -2.088 -0.676 1.00 0.00 C ATOM 0 H ALA A 431 10.218 -0.304 0.907 1.00 0.00 H new ATOM 0 HA ALA A 431 8.730 -1.933 -0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.916 -2.938 -1.356 1.00 0.00 H new ATOM 0 HB2 ALA A 431 11.013 -1.165 -1.237 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.642 -2.182 0.082 1.00 0.00 H new ATOM 653 N THR A 432 9.647 -3.450 1.981 1.00 0.00 N ATOM 654 CA THR A 432 9.432 -4.654 2.775 1.00 0.00 C ATOM 655 C THR A 432 7.949 -4.823 3.082 1.00 0.00 C ATOM 656 O THR A 432 7.504 -5.899 3.482 1.00 0.00 O ATOM 657 CB THR A 432 10.235 -4.588 4.075 1.00 0.00 C ATOM 658 OG1 THR A 432 11.413 -3.821 3.899 1.00 0.00 O ATOM 659 CG2 THR A 432 10.647 -5.949 4.593 1.00 0.00 C ATOM 0 H THR A 432 10.124 -2.695 2.474 1.00 0.00 H new ATOM 0 HA THR A 432 9.773 -5.514 2.200 1.00 0.00 H new ATOM 0 HB THR A 432 9.568 -4.126 4.803 1.00 0.00 H new ATOM 0 HG1 THR A 432 11.233 -2.886 4.133 1.00 0.00 H new ATOM 0 HG21 THR A 432 11.213 -5.831 5.517 1.00 0.00 H new ATOM 0 HG22 THR A 432 9.758 -6.549 4.786 1.00 0.00 H new ATOM 0 HG23 THR A 432 11.267 -6.449 3.849 1.00 0.00 H new ATOM 667 N GLU A 433 7.188 -3.752 2.880 1.00 0.00 N ATOM 668 CA GLU A 433 5.756 -3.774 3.121 1.00 0.00 C ATOM 669 C GLU A 433 4.982 -3.810 1.807 1.00 0.00 C ATOM 670 O GLU A 433 3.788 -3.517 1.776 1.00 0.00 O ATOM 671 CB GLU A 433 5.338 -2.556 3.947 1.00 0.00 C ATOM 672 CG GLU A 433 4.851 -2.907 5.344 1.00 0.00 C ATOM 673 CD GLU A 433 5.160 -1.823 6.358 1.00 0.00 C ATOM 674 OE1 GLU A 433 6.352 -1.489 6.525 1.00 0.00 O ATOM 675 OE2 GLU A 433 4.210 -1.309 6.985 1.00 0.00 O ATOM 0 H GLU A 433 7.545 -2.856 2.548 1.00 0.00 H new ATOM 0 HA GLU A 433 5.520 -4.679 3.681 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.184 -1.874 4.027 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.547 -2.023 3.419 1.00 0.00 H new ATOM 0 HG2 GLU A 433 3.775 -3.078 5.317 1.00 0.00 H new ATOM 0 HG3 GLU A 433 5.315 -3.841 5.663 1.00 0.00 H new ATOM 682 N LYS A 434 5.661 -4.182 0.722 1.00 0.00 N ATOM 683 CA LYS A 434 5.016 -4.266 -0.583 1.00 0.00 C ATOM 684 C LYS A 434 3.799 -5.177 -0.497 1.00 0.00 C ATOM 685 O LYS A 434 2.727 -4.858 -1.012 1.00 0.00 O ATOM 686 CB LYS A 434 5.997 -4.794 -1.634 1.00 0.00 C ATOM 687 CG LYS A 434 5.380 -4.968 -3.012 1.00 0.00 C ATOM 688 CD LYS A 434 6.414 -5.414 -4.033 1.00 0.00 C ATOM 689 CE LYS A 434 6.635 -6.918 -3.986 1.00 0.00 C ATOM 690 NZ LYS A 434 6.174 -7.586 -5.234 1.00 0.00 N ATOM 0 H LYS A 434 6.651 -4.428 0.723 1.00 0.00 H new ATOM 0 HA LYS A 434 4.696 -3.268 -0.882 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.841 -4.108 -1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 434 6.393 -5.753 -1.299 1.00 0.00 H new ATOM 0 HG2 LYS A 434 4.576 -5.703 -2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.932 -4.027 -3.333 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.088 -5.125 -5.032 1.00 0.00 H new ATOM 0 HD3 LYS A 434 7.357 -4.901 -3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 434 7.694 -7.125 -3.834 1.00 0.00 H new ATOM 0 HE3 LYS A 434 6.102 -7.337 -3.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 6.342 -8.610 -5.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 5.158 -7.410 -5.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 6.700 -7.205 -6.046 1.00 0.00 H new ATOM 704 N GLN A 435 3.976 -6.305 0.180 1.00 0.00 N ATOM 705 CA GLN A 435 2.895 -7.265 0.366 1.00 0.00 C ATOM 706 C GLN A 435 1.779 -6.637 1.196 1.00 0.00 C ATOM 707 O GLN A 435 0.595 -6.766 0.873 1.00 0.00 O ATOM 708 CB GLN A 435 3.412 -8.539 1.048 1.00 0.00 C ATOM 709 CG GLN A 435 4.487 -8.291 2.101 1.00 0.00 C ATOM 710 CD GLN A 435 4.708 -9.493 2.999 1.00 0.00 C ATOM 711 OE1 GLN A 435 5.831 -9.976 3.142 1.00 0.00 O ATOM 712 NE2 GLN A 435 3.634 -9.981 3.609 1.00 0.00 N ATOM 0 H GLN A 435 4.860 -6.578 0.610 1.00 0.00 H new ATOM 0 HA GLN A 435 2.500 -7.538 -0.613 1.00 0.00 H new ATOM 0 HB2 GLN A 435 2.573 -9.054 1.516 1.00 0.00 H new ATOM 0 HB3 GLN A 435 3.812 -9.209 0.287 1.00 0.00 H new ATOM 0 HG2 GLN A 435 5.424 -8.034 1.606 1.00 0.00 H new ATOM 0 HG3 GLN A 435 4.203 -7.433 2.711 1.00 0.00 H new ATOM 0 HE21 GLN A 435 2.722 -9.548 3.461 1.00 0.00 H new ATOM 0 HE22 GLN A 435 3.721 -10.789 4.226 1.00 0.00 H new ATOM 721 N ILE A 436 2.169 -5.941 2.259 1.00 0.00 N ATOM 722 CA ILE A 436 1.211 -5.273 3.131 1.00 0.00 C ATOM 723 C ILE A 436 0.504 -4.158 2.378 1.00 0.00 C ATOM 724 O ILE A 436 -0.692 -3.927 2.559 1.00 0.00 O ATOM 725 CB ILE A 436 1.888 -4.675 4.385 1.00 0.00 C ATOM 726 CG1 ILE A 436 3.000 -5.593 4.904 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.853 -4.428 5.473 1.00 0.00 C ATOM 728 CD1 ILE A 436 2.580 -7.038 5.047 1.00 0.00 C ATOM 0 H ILE A 436 3.143 -5.825 2.537 1.00 0.00 H new ATOM 0 HA ILE A 436 0.493 -6.027 3.453 1.00 0.00 H new ATOM 0 HB ILE A 436 2.341 -3.724 4.105 1.00 0.00 H new ATOM 0 HG12 ILE A 436 3.851 -5.537 4.225 1.00 0.00 H new ATOM 0 HG13 ILE A 436 3.340 -5.225 5.872 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.342 -4.007 6.351 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.100 -3.730 5.107 1.00 0.00 H new ATOM 0 HG23 ILE A 436 0.375 -5.370 5.741 1.00 0.00 H new ATOM 0 HD11 ILE A 436 3.419 -7.626 5.419 1.00 0.00 H new ATOM 0 HD12 ILE A 436 1.749 -7.108 5.749 1.00 0.00 H new ATOM 0 HD13 ILE A 436 2.268 -7.424 4.076 1.00 0.00 H new ATOM 740 N PHE A 437 1.255 -3.471 1.524 1.00 0.00 N ATOM 741 CA PHE A 437 0.709 -2.381 0.731 1.00 0.00 C ATOM 742 C PHE A 437 -0.364 -2.904 -0.215 1.00 0.00 C ATOM 743 O PHE A 437 -1.452 -2.339 -0.303 1.00 0.00 O ATOM 744 CB PHE A 437 1.824 -1.690 -0.062 1.00 0.00 C ATOM 745 CG PHE A 437 1.321 -0.801 -1.164 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.380 0.180 -0.903 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.785 -0.953 -2.461 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.090 0.995 -1.914 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.318 -0.142 -3.477 1.00 0.00 C ATOM 750 CZ PHE A 437 0.378 0.833 -3.203 1.00 0.00 C ATOM 0 H PHE A 437 2.246 -3.652 1.365 1.00 0.00 H new ATOM 0 HA PHE A 437 0.257 -1.652 1.404 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.431 -1.097 0.623 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.478 -2.450 -0.490 1.00 0.00 H new ATOM 0 HD1 PHE A 437 0.009 0.310 0.103 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.520 -1.714 -2.680 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.823 1.758 -1.697 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.687 -0.270 -4.484 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.010 1.467 -3.996 1.00 0.00 H new ATOM 760 N GLU A 438 -0.057 -3.996 -0.910 1.00 0.00 N ATOM 761 CA GLU A 438 -1.004 -4.596 -1.842 1.00 0.00 C ATOM 762 C GLU A 438 -2.286 -4.976 -1.115 1.00 0.00 C ATOM 763 O GLU A 438 -3.387 -4.716 -1.600 1.00 0.00 O ATOM 764 CB GLU A 438 -0.392 -5.828 -2.508 1.00 0.00 C ATOM 765 CG GLU A 438 0.703 -5.498 -3.511 1.00 0.00 C ATOM 766 CD GLU A 438 0.237 -5.634 -4.947 1.00 0.00 C ATOM 767 OE1 GLU A 438 -0.950 -5.358 -5.215 1.00 0.00 O ATOM 768 OE2 GLU A 438 1.062 -6.015 -5.804 1.00 0.00 O ATOM 0 H GLU A 438 0.838 -4.481 -0.845 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.240 -3.865 -2.615 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.018 -6.481 -1.738 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.180 -6.386 -3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 438 1.052 -4.479 -3.341 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.554 -6.158 -3.345 1.00 0.00 H new ATOM 775 N ASP A 439 -2.136 -5.576 0.061 1.00 0.00 N ATOM 776 CA ASP A 439 -3.287 -5.968 0.860 1.00 0.00 C ATOM 777 C ASP A 439 -4.048 -4.728 1.320 1.00 0.00 C ATOM 778 O ASP A 439 -5.278 -4.726 1.384 1.00 0.00 O ATOM 779 CB ASP A 439 -2.843 -6.791 2.071 1.00 0.00 C ATOM 780 CG ASP A 439 -2.887 -8.283 1.805 1.00 0.00 C ATOM 781 OD1 ASP A 439 -3.935 -8.770 1.330 1.00 0.00 O ATOM 782 OD2 ASP A 439 -1.875 -8.964 2.071 1.00 0.00 O ATOM 0 H ASP A 439 -1.233 -5.800 0.479 1.00 0.00 H new ATOM 0 HA ASP A 439 -3.945 -6.583 0.246 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -1.829 -6.504 2.349 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -3.485 -6.557 2.920 1.00 0.00 H new ATOM 787 N HIS A 440 -3.300 -3.674 1.631 1.00 0.00 N ATOM 788 CA HIS A 440 -3.890 -2.419 2.082 1.00 0.00 C ATOM 789 C HIS A 440 -4.716 -1.775 0.973 1.00 0.00 C ATOM 790 O HIS A 440 -5.851 -1.358 1.198 1.00 0.00 O ATOM 791 CB HIS A 440 -2.793 -1.457 2.543 1.00 0.00 C ATOM 792 CG HIS A 440 -3.314 -0.138 3.023 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.936 0.048 4.237 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.288 1.081 2.426 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.262 1.343 4.337 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.888 2.013 3.266 1.00 0.00 N ATOM 0 H HIS A 440 -2.281 -3.665 1.579 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.552 -2.636 2.921 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.223 -1.927 3.345 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.101 -1.286 1.718 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -4.116 -0.673 4.936 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.868 1.293 1.454 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.766 1.781 5.186 1.00 0.00 H new ATOM 804 N VAL A 441 -4.146 -1.706 -0.229 1.00 0.00 N ATOM 805 CA VAL A 441 -4.852 -1.118 -1.365 1.00 0.00 C ATOM 806 C VAL A 441 -6.055 -1.976 -1.737 1.00 0.00 C ATOM 807 O VAL A 441 -7.083 -1.465 -2.182 1.00 0.00 O ATOM 808 CB VAL A 441 -3.950 -0.958 -2.612 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.401 0.237 -3.437 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.486 -0.807 -2.230 1.00 0.00 C ATOM 0 H VAL A 441 -3.208 -2.046 -0.440 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.171 -0.124 -1.051 1.00 0.00 H new ATOM 0 HB VAL A 441 -4.047 -1.865 -3.209 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.758 0.339 -4.312 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.432 0.088 -3.759 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.337 1.142 -2.832 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.884 -0.697 -3.132 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.363 0.075 -1.602 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.160 -1.691 -1.682 1.00 0.00 H new ATOM 820 N PHE A 442 -5.918 -3.284 -1.545 1.00 0.00 N ATOM 821 CA PHE A 442 -6.991 -4.221 -1.853 1.00 0.00 C ATOM 822 C PHE A 442 -8.193 -3.979 -0.946 1.00 0.00 C ATOM 823 O PHE A 442 -9.338 -4.006 -1.397 1.00 0.00 O ATOM 824 CB PHE A 442 -6.500 -5.662 -1.699 1.00 0.00 C ATOM 825 CG PHE A 442 -6.117 -6.304 -3.001 1.00 0.00 C ATOM 826 CD1 PHE A 442 -5.266 -5.659 -3.884 1.00 0.00 C ATOM 827 CD2 PHE A 442 -6.607 -7.554 -3.341 1.00 0.00 C ATOM 828 CE1 PHE A 442 -4.913 -6.247 -5.083 1.00 0.00 C ATOM 829 CE2 PHE A 442 -6.258 -8.149 -4.540 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.409 -7.494 -5.412 1.00 0.00 C ATOM 0 H PHE A 442 -5.072 -3.719 -1.177 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.298 -4.061 -2.887 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.640 -5.675 -1.029 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.282 -6.256 -1.226 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -4.874 -4.685 -3.632 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -7.269 -8.070 -2.662 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -4.250 -5.733 -5.763 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -6.648 -9.123 -4.794 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.134 -7.956 -6.349 1.00 0.00 H new ATOM 840 N CYS A 443 -7.924 -3.735 0.335 1.00 0.00 N ATOM 841 CA CYS A 443 -8.988 -3.482 1.303 1.00 0.00 C ATOM 842 C CYS A 443 -9.879 -2.337 0.835 1.00 0.00 C ATOM 843 O CYS A 443 -11.069 -2.292 1.145 1.00 0.00 O ATOM 844 CB CYS A 443 -8.388 -3.144 2.672 1.00 0.00 C ATOM 845 SG CYS A 443 -9.495 -3.473 4.063 1.00 0.00 S ATOM 0 H CYS A 443 -6.982 -3.707 0.725 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.593 -4.384 1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.471 -3.718 2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.109 -2.090 2.685 1.00 0.00 H new ATOM 0 HG CYS A 443 -8.900 -3.158 5.175 1.00 0.00 H new ATOM 851 N HIS A 444 -9.289 -1.415 0.085 1.00 0.00 N ATOM 852 CA HIS A 444 -10.014 -0.264 -0.436 1.00 0.00 C ATOM 853 C HIS A 444 -10.839 -0.640 -1.664 1.00 0.00 C ATOM 854 O HIS A 444 -11.803 0.044 -2.008 1.00 0.00 O ATOM 855 CB HIS A 444 -9.028 0.854 -0.776 1.00 0.00 C ATOM 856 CG HIS A 444 -8.018 1.084 0.304 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.300 0.974 1.647 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.702 1.405 0.222 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.174 1.225 2.324 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.174 1.492 1.506 1.00 0.00 N ATOM 0 H HIS A 444 -8.304 -1.443 -0.177 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.704 0.086 0.331 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.512 0.607 -1.704 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.580 1.777 -0.954 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.206 0.742 2.053 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.153 1.567 -0.694 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.094 1.211 3.401 1.00 0.00 H new ATOM 868 N SER A 445 -10.460 -1.734 -2.319 1.00 0.00 N ATOM 869 CA SER A 445 -11.170 -2.200 -3.504 1.00 0.00 C ATOM 870 C SER A 445 -12.161 -3.308 -3.153 1.00 0.00 C ATOM 871 O SER A 445 -13.044 -3.636 -3.946 1.00 0.00 O ATOM 872 CB SER A 445 -10.177 -2.703 -4.554 1.00 0.00 C ATOM 873 OG SER A 445 -10.835 -3.450 -5.563 1.00 0.00 O ATOM 0 H SER A 445 -9.665 -2.313 -2.048 1.00 0.00 H new ATOM 0 HA SER A 445 -11.728 -1.358 -3.913 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.659 -1.856 -5.004 1.00 0.00 H new ATOM 0 HB3 SER A 445 -9.419 -3.322 -4.075 1.00 0.00 H new ATOM 0 HG SER A 445 -10.179 -3.759 -6.222 1.00 0.00 H new ATOM 879 N LEU A 446 -12.014 -3.882 -1.961 1.00 0.00 N ATOM 880 CA LEU A 446 -12.901 -4.950 -1.511 1.00 0.00 C ATOM 881 C LEU A 446 -13.031 -4.944 0.008 1.00 0.00 C ATOM 882 O LEU A 446 -12.067 -5.357 0.686 1.00 0.00 O ATOM 883 CB LEU A 446 -12.383 -6.309 -1.984 1.00 0.00 C ATOM 884 CG LEU A 446 -10.868 -6.499 -1.887 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.532 -7.945 -1.560 1.00 0.00 C ATOM 886 CD2 LEU A 446 -10.194 -6.071 -3.182 1.00 0.00 C ATOM 887 OXT LEU A 446 -14.096 -4.526 0.509 1.00 0.00 O ATOM 0 H LEU A 446 -11.290 -3.625 -1.291 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.886 -4.775 -1.944 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -12.869 -7.089 -1.398 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -12.686 -6.454 -3.021 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.492 -5.870 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.450 -8.061 -1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.984 -8.217 -0.606 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -10.920 -8.595 -2.344 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -9.117 -6.213 -3.096 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -10.574 -6.674 -4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -10.407 -5.019 -3.373 1.00 0.00 H new