USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 422 CYS SG : rot 162:sc= 0.0993 USER MOD Set 1.2: A 425 CYS SG : rot 101:sc= -1.45! USER MOD Set 1.3: A 440 HIS : no HE2:sc= -2.48 X(o=-7.7,f=-8) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -3.9! C(o=-7.7!,f=-16!) USER MOD Single : A 419 CYS SG : rot -18:sc= 0.0116 USER MOD Single : A 421 ASN : amide:sc= -0.399 X(o=-0.4,f=-0.032) USER MOD Single : A 427 LYS NZ :NH3+ 149:sc= -0.171 (180deg=-0.914) USER MOD Single : A 432 THR OG1 : rot 180:sc= 0.0174 USER MOD Single : A 434 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 435 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.25) USER MOD Single : A 443 CYS SG : rot 180:sc= 0 USER MOD Single : A 445 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.201 1.899 -2.644 1.00 0.00 N ATOM 459 CA CYS A 419 8.234 2.453 -1.708 1.00 0.00 C ATOM 460 C CYS A 419 6.879 2.585 -2.377 1.00 0.00 C ATOM 461 O CYS A 419 6.779 2.610 -3.604 1.00 0.00 O ATOM 462 CB CYS A 419 8.702 3.812 -1.179 1.00 0.00 C ATOM 463 SG CYS A 419 9.489 4.864 -2.422 1.00 0.00 S ATOM 0 HA CYS A 419 8.146 1.772 -0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 419 7.845 4.341 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.404 3.648 -0.361 1.00 0.00 H new ATOM 0 HG CYS A 419 9.847 4.139 -3.440 1.00 0.00 H new ATOM 469 N PHE A 420 5.833 2.632 -1.568 1.00 0.00 N ATOM 470 CA PHE A 420 4.482 2.716 -2.092 1.00 0.00 C ATOM 471 C PHE A 420 3.687 3.835 -1.445 1.00 0.00 C ATOM 472 O PHE A 420 4.007 4.296 -0.349 1.00 0.00 O ATOM 473 CB PHE A 420 3.779 1.380 -1.888 1.00 0.00 C ATOM 474 CG PHE A 420 4.587 0.221 -2.390 1.00 0.00 C ATOM 475 CD1 PHE A 420 5.651 -0.278 -1.652 1.00 0.00 C ATOM 476 CD2 PHE A 420 4.286 -0.364 -3.603 1.00 0.00 C ATOM 477 CE1 PHE A 420 6.397 -1.338 -2.121 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.025 -1.422 -4.078 1.00 0.00 C ATOM 479 CZ PHE A 420 6.084 -1.914 -3.337 1.00 0.00 C ATOM 0 H PHE A 420 5.894 2.613 -0.550 1.00 0.00 H new ATOM 0 HA PHE A 420 4.545 2.944 -3.156 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.571 1.241 -0.827 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.818 1.397 -2.401 1.00 0.00 H new ATOM 0 HD1 PHE A 420 5.897 0.169 -0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 420 3.460 0.014 -4.187 1.00 0.00 H new ATOM 0 HE1 PHE A 420 7.224 -1.717 -1.539 1.00 0.00 H new ATOM 0 HE2 PHE A 420 4.778 -1.869 -5.030 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.664 -2.746 -3.708 1.00 0.00 H new ATOM 489 N ASN A 421 2.648 4.266 -2.143 1.00 0.00 N ATOM 490 CA ASN A 421 1.787 5.339 -1.658 1.00 0.00 C ATOM 491 C ASN A 421 0.322 5.043 -1.961 1.00 0.00 C ATOM 492 O ASN A 421 -0.041 4.760 -3.103 1.00 0.00 O ATOM 493 CB ASN A 421 2.196 6.671 -2.290 1.00 0.00 C ATOM 494 CG ASN A 421 2.387 7.766 -1.258 1.00 0.00 C ATOM 495 OD1 ASN A 421 3.322 8.562 -1.348 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.500 7.811 -0.271 1.00 0.00 N ATOM 0 H ASN A 421 2.378 3.889 -3.051 1.00 0.00 H new ATOM 0 HA ASN A 421 1.905 5.407 -0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.122 6.536 -2.848 1.00 0.00 H new ATOM 0 HB3 ASN A 421 1.434 6.979 -3.006 1.00 0.00 H new ATOM 0 HD21 ASN A 421 1.578 8.526 0.452 1.00 0.00 H new ATOM 0 HD22 ASN A 421 0.741 7.131 -0.236 1.00 0.00 H new ATOM 503 N CYS A 422 -0.514 5.113 -0.932 1.00 0.00 N ATOM 504 CA CYS A 422 -1.940 4.855 -1.087 1.00 0.00 C ATOM 505 C CYS A 422 -2.708 6.161 -1.287 1.00 0.00 C ATOM 506 O CYS A 422 -2.789 6.983 -0.376 1.00 0.00 O ATOM 507 CB CYS A 422 -2.484 4.117 0.139 1.00 0.00 C ATOM 508 SG CYS A 422 -4.224 3.643 0.005 1.00 0.00 S ATOM 0 H CYS A 422 -0.229 5.346 0.019 1.00 0.00 H new ATOM 0 HA CYS A 422 -2.077 4.230 -1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.886 3.221 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.358 4.751 1.017 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.492 2.722 0.883 1.00 0.00 H new ATOM 513 N PRO A 423 -3.289 6.373 -2.483 1.00 0.00 N ATOM 514 CA PRO A 423 -4.053 7.588 -2.779 1.00 0.00 C ATOM 515 C PRO A 423 -5.439 7.578 -2.138 1.00 0.00 C ATOM 516 O PRO A 423 -6.206 8.528 -2.285 1.00 0.00 O ATOM 517 CB PRO A 423 -4.167 7.562 -4.302 1.00 0.00 C ATOM 518 CG PRO A 423 -4.139 6.116 -4.656 1.00 0.00 C ATOM 519 CD PRO A 423 -3.253 5.450 -3.634 1.00 0.00 C ATOM 0 HA PRO A 423 -3.570 8.482 -2.385 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -5.090 8.035 -4.639 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.343 8.101 -4.770 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -5.143 5.691 -4.637 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.750 5.969 -5.663 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.625 4.461 -3.366 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.238 5.318 -4.009 1.00 0.00 H new ATOM 527 N ILE A 424 -5.751 6.499 -1.430 1.00 0.00 N ATOM 528 CA ILE A 424 -7.038 6.363 -0.768 1.00 0.00 C ATOM 529 C ILE A 424 -6.921 6.659 0.726 1.00 0.00 C ATOM 530 O ILE A 424 -7.885 7.087 1.361 1.00 0.00 O ATOM 531 CB ILE A 424 -7.610 4.944 -0.967 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.948 4.711 -2.441 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.838 4.728 -0.095 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.659 3.302 -2.912 1.00 0.00 C ATOM 0 H ILE A 424 -5.126 5.704 -1.301 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.716 7.088 -1.219 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.851 4.222 -0.665 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -9.003 4.930 -2.602 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.380 5.413 -3.051 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.224 3.721 -0.253 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.566 4.853 0.953 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.605 5.456 -0.360 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.923 3.209 -3.966 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.599 3.086 -2.783 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -8.247 2.595 -2.327 1.00 0.00 H new ATOM 546 N CYS A 425 -5.738 6.419 1.283 1.00 0.00 N ATOM 547 CA CYS A 425 -5.501 6.651 2.705 1.00 0.00 C ATOM 548 C CYS A 425 -4.306 7.577 2.937 1.00 0.00 C ATOM 549 O CYS A 425 -4.058 8.008 4.064 1.00 0.00 O ATOM 550 CB CYS A 425 -5.280 5.316 3.416 1.00 0.00 C ATOM 551 SG CYS A 425 -6.624 4.136 3.172 1.00 0.00 S ATOM 0 H CYS A 425 -4.929 6.064 0.773 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.382 7.143 3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.350 4.873 3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.157 5.498 4.484 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.283 3.272 2.262 1.00 0.00 H new ATOM 556 N ASP A 426 -3.571 7.886 1.871 1.00 0.00 N ATOM 557 CA ASP A 426 -2.409 8.763 1.971 1.00 0.00 C ATOM 558 C ASP A 426 -1.362 8.181 2.916 1.00 0.00 C ATOM 559 O ASP A 426 -0.771 8.899 3.722 1.00 0.00 O ATOM 560 CB ASP A 426 -2.834 10.152 2.453 1.00 0.00 C ATOM 561 CG ASP A 426 -3.262 11.054 1.313 1.00 0.00 C ATOM 562 OD1 ASP A 426 -2.573 11.062 0.272 1.00 0.00 O ATOM 563 OD2 ASP A 426 -4.288 11.752 1.462 1.00 0.00 O ATOM 0 H ASP A 426 -3.760 7.542 0.930 1.00 0.00 H new ATOM 0 HA ASP A 426 -1.965 8.849 0.979 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.656 10.052 3.162 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.006 10.616 2.989 1.00 0.00 H new ATOM 568 N LYS A 427 -1.138 6.876 2.812 1.00 0.00 N ATOM 569 CA LYS A 427 -0.163 6.197 3.659 1.00 0.00 C ATOM 570 C LYS A 427 0.994 5.645 2.831 1.00 0.00 C ATOM 571 O LYS A 427 0.798 5.163 1.715 1.00 0.00 O ATOM 572 CB LYS A 427 -0.838 5.066 4.440 1.00 0.00 C ATOM 573 CG LYS A 427 -0.905 5.317 5.937 1.00 0.00 C ATOM 574 CD LYS A 427 -0.782 4.022 6.724 1.00 0.00 C ATOM 575 CE LYS A 427 -1.585 4.076 8.013 1.00 0.00 C ATOM 576 NZ LYS A 427 -3.037 4.285 7.756 1.00 0.00 N ATOM 0 H LYS A 427 -1.618 6.267 2.150 1.00 0.00 H new ATOM 0 HA LYS A 427 0.240 6.926 4.363 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.849 4.925 4.058 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.297 4.137 4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -0.106 5.999 6.229 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -1.848 5.806 6.183 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -1.129 3.189 6.113 1.00 0.00 H new ATOM 0 HD3 LYS A 427 0.266 3.833 6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -1.445 3.148 8.567 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -1.208 4.883 8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -3.592 3.819 8.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -3.246 5.304 7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -3.288 3.879 6.832 1.00 0.00 H new ATOM 590 N ILE A 428 2.198 5.708 3.391 1.00 0.00 N ATOM 591 CA ILE A 428 3.386 5.206 2.713 1.00 0.00 C ATOM 592 C ILE A 428 3.729 3.803 3.202 1.00 0.00 C ATOM 593 O ILE A 428 3.460 3.457 4.352 1.00 0.00 O ATOM 594 CB ILE A 428 4.599 6.130 2.938 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.230 7.580 2.618 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.778 5.676 2.091 1.00 0.00 C ATOM 597 CD1 ILE A 428 3.881 8.399 3.840 1.00 0.00 C ATOM 0 H ILE A 428 2.376 6.103 4.315 1.00 0.00 H new ATOM 0 HA ILE A 428 3.161 5.179 1.647 1.00 0.00 H new ATOM 0 HB ILE A 428 4.890 6.073 3.987 1.00 0.00 H new ATOM 0 HG12 ILE A 428 5.065 8.053 2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 428 3.383 7.588 1.932 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.626 6.339 2.262 1.00 0.00 H new ATOM 0 HG22 ILE A 428 6.053 4.658 2.366 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.501 5.705 1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 428 3.630 9.416 3.537 1.00 0.00 H new ATOM 0 HD12 ILE A 428 3.027 7.950 4.347 1.00 0.00 H new ATOM 0 HD13 ILE A 428 4.734 8.422 4.518 1.00 0.00 H new ATOM 609 N PHE A 429 4.313 2.992 2.324 1.00 0.00 N ATOM 610 CA PHE A 429 4.672 1.626 2.683 1.00 0.00 C ATOM 611 C PHE A 429 6.078 1.262 2.195 1.00 0.00 C ATOM 612 O PHE A 429 6.374 1.369 1.006 1.00 0.00 O ATOM 613 CB PHE A 429 3.650 0.649 2.100 1.00 0.00 C ATOM 614 CG PHE A 429 2.283 0.769 2.710 1.00 0.00 C ATOM 615 CD1 PHE A 429 2.062 0.397 4.026 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.216 1.254 1.967 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.805 0.505 4.591 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.042 1.365 2.527 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.248 0.990 3.840 1.00 0.00 C ATOM 0 H PHE A 429 4.546 3.255 1.366 1.00 0.00 H new ATOM 0 HA PHE A 429 4.668 1.556 3.771 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.574 0.815 1.025 1.00 0.00 H new ATOM 0 HB3 PHE A 429 4.013 -0.369 2.241 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.882 0.018 4.618 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.371 1.548 0.939 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.647 0.211 5.618 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.864 1.745 1.938 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.231 1.076 4.279 1.00 0.00 H new ATOM 629 N PRO A 430 6.962 0.814 3.108 1.00 0.00 N ATOM 630 CA PRO A 430 8.336 0.417 2.765 1.00 0.00 C ATOM 631 C PRO A 430 8.363 -0.735 1.762 1.00 0.00 C ATOM 632 O PRO A 430 7.383 -1.466 1.623 1.00 0.00 O ATOM 633 CB PRO A 430 8.940 -0.026 4.102 1.00 0.00 C ATOM 634 CG PRO A 430 8.069 0.584 5.145 1.00 0.00 C ATOM 635 CD PRO A 430 6.693 0.648 4.548 1.00 0.00 C ATOM 0 HA PRO A 430 8.886 1.231 2.292 1.00 0.00 H new ATOM 0 HB2 PRO A 430 8.954 -1.113 4.187 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.971 0.315 4.201 1.00 0.00 H new ATOM 0 HG2 PRO A 430 8.072 -0.015 6.055 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.423 1.578 5.417 1.00 0.00 H new ATOM 0 HD2 PRO A 430 6.123 -0.259 4.750 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.117 1.482 4.950 1.00 0.00 H new ATOM 643 N ALA A 431 9.480 -0.885 1.055 1.00 0.00 N ATOM 644 CA ALA A 431 9.615 -1.945 0.057 1.00 0.00 C ATOM 645 C ALA A 431 9.290 -3.314 0.644 1.00 0.00 C ATOM 646 O ALA A 431 8.748 -4.179 -0.044 1.00 0.00 O ATOM 647 CB ALA A 431 11.023 -1.949 -0.523 1.00 0.00 C ATOM 0 H ALA A 431 10.302 -0.289 1.153 1.00 0.00 H new ATOM 0 HA ALA A 431 8.898 -1.742 -0.738 1.00 0.00 H new ATOM 0 HB1 ALA A 431 11.109 -2.743 -1.265 1.00 0.00 H new ATOM 0 HB2 ALA A 431 11.224 -0.988 -0.996 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.745 -2.119 0.276 1.00 0.00 H new ATOM 653 N THR A 432 9.608 -3.503 1.919 1.00 0.00 N ATOM 654 CA THR A 432 9.329 -4.765 2.590 1.00 0.00 C ATOM 655 C THR A 432 7.848 -4.865 2.945 1.00 0.00 C ATOM 656 O THR A 432 7.378 -5.905 3.405 1.00 0.00 O ATOM 657 CB THR A 432 10.181 -4.898 3.853 1.00 0.00 C ATOM 658 OG1 THR A 432 11.387 -4.167 3.722 1.00 0.00 O ATOM 659 CG2 THR A 432 10.547 -6.330 4.180 1.00 0.00 C ATOM 0 H THR A 432 10.058 -2.801 2.507 1.00 0.00 H new ATOM 0 HA THR A 432 9.581 -5.578 1.909 1.00 0.00 H new ATOM 0 HB THR A 432 9.564 -4.504 4.661 1.00 0.00 H new ATOM 0 HG1 THR A 432 11.918 -4.263 4.540 1.00 0.00 H new ATOM 0 HG21 THR A 432 11.151 -6.353 5.087 1.00 0.00 H new ATOM 0 HG22 THR A 432 9.638 -6.912 4.335 1.00 0.00 H new ATOM 0 HG23 THR A 432 11.115 -6.758 3.354 1.00 0.00 H new ATOM 667 N GLU A 433 7.119 -3.774 2.723 1.00 0.00 N ATOM 668 CA GLU A 433 5.695 -3.735 3.012 1.00 0.00 C ATOM 669 C GLU A 433 4.873 -3.789 1.728 1.00 0.00 C ATOM 670 O GLU A 433 3.690 -3.449 1.727 1.00 0.00 O ATOM 671 CB GLU A 433 5.354 -2.473 3.804 1.00 0.00 C ATOM 672 CG GLU A 433 4.153 -2.635 4.721 1.00 0.00 C ATOM 673 CD GLU A 433 4.233 -1.751 5.949 1.00 0.00 C ATOM 674 OE1 GLU A 433 5.358 -1.518 6.441 1.00 0.00 O ATOM 675 OE2 GLU A 433 3.172 -1.289 6.418 1.00 0.00 O ATOM 0 H GLU A 433 7.495 -2.905 2.343 1.00 0.00 H new ATOM 0 HA GLU A 433 5.445 -4.611 3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.219 -2.184 4.400 1.00 0.00 H new ATOM 0 HB3 GLU A 433 5.161 -1.658 3.107 1.00 0.00 H new ATOM 0 HG2 GLU A 433 3.244 -2.400 4.168 1.00 0.00 H new ATOM 0 HG3 GLU A 433 4.076 -3.677 5.032 1.00 0.00 H new ATOM 682 N LYS A 434 5.499 -4.229 0.639 1.00 0.00 N ATOM 683 CA LYS A 434 4.813 -4.335 -0.642 1.00 0.00 C ATOM 684 C LYS A 434 3.642 -5.305 -0.531 1.00 0.00 C ATOM 685 O LYS A 434 2.560 -5.054 -1.061 1.00 0.00 O ATOM 686 CB LYS A 434 5.781 -4.803 -1.730 1.00 0.00 C ATOM 687 CG LYS A 434 5.132 -4.960 -3.096 1.00 0.00 C ATOM 688 CD LYS A 434 6.134 -5.430 -4.138 1.00 0.00 C ATOM 689 CE LYS A 434 5.442 -6.107 -5.311 1.00 0.00 C ATOM 690 NZ LYS A 434 6.178 -5.896 -6.587 1.00 0.00 N ATOM 0 H LYS A 434 6.477 -4.517 0.620 1.00 0.00 H new ATOM 0 HA LYS A 434 4.433 -3.350 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.601 -4.089 -1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 434 6.216 -5.757 -1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 434 4.312 -5.675 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.701 -4.008 -3.407 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.713 -4.579 -4.497 1.00 0.00 H new ATOM 0 HD3 LYS A 434 6.838 -6.124 -3.680 1.00 0.00 H new ATOM 0 HE2 LYS A 434 5.356 -7.176 -5.114 1.00 0.00 H new ATOM 0 HE3 LYS A 434 4.428 -5.718 -5.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 5.674 -6.373 -7.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 6.238 -4.878 -6.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 7.137 -6.290 -6.504 1.00 0.00 H new ATOM 704 N GLN A 435 3.869 -6.408 0.175 1.00 0.00 N ATOM 705 CA GLN A 435 2.832 -7.413 0.372 1.00 0.00 C ATOM 706 C GLN A 435 1.680 -6.824 1.177 1.00 0.00 C ATOM 707 O GLN A 435 0.512 -6.929 0.789 1.00 0.00 O ATOM 708 CB GLN A 435 3.406 -8.638 1.095 1.00 0.00 C ATOM 709 CG GLN A 435 4.824 -9.000 0.670 1.00 0.00 C ATOM 710 CD GLN A 435 4.981 -9.076 -0.837 1.00 0.00 C ATOM 711 OE1 GLN A 435 5.811 -8.381 -1.421 1.00 0.00 O ATOM 712 NE2 GLN A 435 4.182 -9.925 -1.473 1.00 0.00 N ATOM 0 H GLN A 435 4.760 -6.628 0.619 1.00 0.00 H new ATOM 0 HA GLN A 435 2.460 -7.726 -0.604 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.396 -8.451 2.169 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.754 -9.493 0.914 1.00 0.00 H new ATOM 0 HG2 GLN A 435 5.518 -8.259 1.067 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.097 -9.960 1.109 1.00 0.00 H new ATOM 0 HE21 GLN A 435 3.508 -10.482 -0.948 1.00 0.00 H new ATOM 0 HE22 GLN A 435 4.242 -10.020 -2.487 1.00 0.00 H new ATOM 721 N ILE A 436 2.021 -6.184 2.292 1.00 0.00 N ATOM 722 CA ILE A 436 1.022 -5.558 3.144 1.00 0.00 C ATOM 723 C ILE A 436 0.359 -4.404 2.406 1.00 0.00 C ATOM 724 O ILE A 436 -0.831 -4.142 2.580 1.00 0.00 O ATOM 725 CB ILE A 436 1.641 -5.041 4.460 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.295 -6.192 5.229 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.582 -4.361 5.318 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.805 -6.200 5.138 1.00 0.00 C ATOM 0 H ILE A 436 2.981 -6.087 2.624 1.00 0.00 H new ATOM 0 HA ILE A 436 0.278 -6.314 3.393 1.00 0.00 H new ATOM 0 HB ILE A 436 2.408 -4.307 4.216 1.00 0.00 H new ATOM 0 HG12 ILE A 436 2.003 -6.130 6.277 1.00 0.00 H new ATOM 0 HG13 ILE A 436 1.911 -7.138 4.847 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.037 -4.003 6.242 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.158 -3.518 4.772 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.207 -5.074 5.555 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.199 -7.042 5.706 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.106 -6.293 4.095 1.00 0.00 H new ATOM 0 HD13 ILE A 436 4.199 -5.270 5.547 1.00 0.00 H new ATOM 740 N PHE A 437 1.136 -3.725 1.566 1.00 0.00 N ATOM 741 CA PHE A 437 0.616 -2.611 0.788 1.00 0.00 C ATOM 742 C PHE A 437 -0.454 -3.106 -0.174 1.00 0.00 C ATOM 743 O PHE A 437 -1.534 -2.527 -0.265 1.00 0.00 O ATOM 744 CB PHE A 437 1.742 -1.921 0.012 1.00 0.00 C ATOM 745 CG PHE A 437 1.249 -1.008 -1.077 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.344 0.001 -0.793 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.685 -1.165 -2.381 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.115 0.839 -1.790 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.228 -0.332 -3.384 1.00 0.00 C ATOM 750 CZ PHE A 437 0.327 0.673 -3.088 1.00 0.00 C ATOM 0 H PHE A 437 2.123 -3.928 1.409 1.00 0.00 H new ATOM 0 HA PHE A 437 0.175 -1.886 1.472 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.353 -1.346 0.708 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.388 -2.681 -0.427 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.007 0.134 0.220 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.391 -1.948 -2.617 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.819 1.624 -1.555 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.574 -0.466 -4.398 1.00 0.00 H new ATOM 0 HZ PHE A 437 -0.031 1.327 -3.870 1.00 0.00 H new ATOM 760 N GLU A 438 -0.152 -4.193 -0.881 1.00 0.00 N ATOM 761 CA GLU A 438 -1.099 -4.769 -1.827 1.00 0.00 C ATOM 762 C GLU A 438 -2.389 -5.136 -1.108 1.00 0.00 C ATOM 763 O GLU A 438 -3.485 -4.863 -1.599 1.00 0.00 O ATOM 764 CB GLU A 438 -0.500 -6.005 -2.500 1.00 0.00 C ATOM 765 CG GLU A 438 0.315 -5.686 -3.743 1.00 0.00 C ATOM 766 CD GLU A 438 1.512 -6.601 -3.906 1.00 0.00 C ATOM 767 OE1 GLU A 438 2.154 -6.928 -2.885 1.00 0.00 O ATOM 768 OE2 GLU A 438 1.808 -6.992 -5.055 1.00 0.00 O ATOM 0 H GLU A 438 0.737 -4.689 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.318 -4.030 -2.597 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.135 -6.527 -1.784 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.306 -6.688 -2.769 1.00 0.00 H new ATOM 0 HG2 GLU A 438 -0.323 -5.769 -4.623 1.00 0.00 H new ATOM 0 HG3 GLU A 438 0.657 -4.652 -3.693 1.00 0.00 H new ATOM 775 N ASP A 439 -2.252 -5.734 0.070 1.00 0.00 N ATOM 776 CA ASP A 439 -3.412 -6.108 0.866 1.00 0.00 C ATOM 777 C ASP A 439 -4.135 -4.853 1.348 1.00 0.00 C ATOM 778 O ASP A 439 -5.365 -4.814 1.414 1.00 0.00 O ATOM 779 CB ASP A 439 -2.987 -6.963 2.062 1.00 0.00 C ATOM 780 CG ASP A 439 -3.994 -8.049 2.384 1.00 0.00 C ATOM 781 OD1 ASP A 439 -4.508 -8.682 1.437 1.00 0.00 O ATOM 782 OD2 ASP A 439 -4.270 -8.267 3.582 1.00 0.00 O ATOM 0 H ASP A 439 -1.354 -5.969 0.492 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.089 -6.695 0.245 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.019 -7.419 1.853 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.856 -6.323 2.934 1.00 0.00 H new ATOM 787 N HIS A 440 -3.353 -3.827 1.675 1.00 0.00 N ATOM 788 CA HIS A 440 -3.898 -2.559 2.145 1.00 0.00 C ATOM 789 C HIS A 440 -4.733 -1.892 1.056 1.00 0.00 C ATOM 790 O HIS A 440 -5.850 -1.439 1.308 1.00 0.00 O ATOM 791 CB HIS A 440 -2.762 -1.629 2.578 1.00 0.00 C ATOM 792 CG HIS A 440 -3.222 -0.274 3.023 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.802 -0.021 4.246 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.168 0.923 2.381 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.075 1.289 4.309 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.707 1.906 3.204 1.00 0.00 N ATOM 0 H HIS A 440 -2.335 -3.851 1.622 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.544 -2.758 3.000 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.210 -2.100 3.392 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.066 -1.511 1.748 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -3.990 -0.709 4.975 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.770 1.085 1.390 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.537 1.776 5.155 1.00 0.00 H new ATOM 804 N VAL A 441 -4.189 -1.840 -0.156 1.00 0.00 N ATOM 805 CA VAL A 441 -4.897 -1.232 -1.280 1.00 0.00 C ATOM 806 C VAL A 441 -6.127 -2.057 -1.637 1.00 0.00 C ATOM 807 O VAL A 441 -7.147 -1.518 -2.066 1.00 0.00 O ATOM 808 CB VAL A 441 -4.007 -1.089 -2.537 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.465 0.095 -3.374 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.539 -0.934 -2.168 1.00 0.00 C ATOM 0 H VAL A 441 -3.266 -2.209 -0.385 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.189 -0.232 -0.959 1.00 0.00 H new ATOM 0 HB VAL A 441 -4.109 -2.003 -3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.830 0.185 -4.256 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.499 -0.057 -3.685 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.395 1.008 -2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.944 -0.836 -3.076 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.411 -0.044 -1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.209 -1.811 -1.611 1.00 0.00 H new ATOM 820 N PHE A 442 -6.021 -3.370 -1.453 1.00 0.00 N ATOM 821 CA PHE A 442 -7.123 -4.276 -1.748 1.00 0.00 C ATOM 822 C PHE A 442 -8.308 -3.995 -0.831 1.00 0.00 C ATOM 823 O PHE A 442 -9.458 -3.986 -1.270 1.00 0.00 O ATOM 824 CB PHE A 442 -6.673 -5.730 -1.593 1.00 0.00 C ATOM 825 CG PHE A 442 -6.327 -6.392 -2.895 1.00 0.00 C ATOM 826 CD1 PHE A 442 -5.337 -5.869 -3.712 1.00 0.00 C ATOM 827 CD2 PHE A 442 -6.991 -7.538 -3.303 1.00 0.00 C ATOM 828 CE1 PHE A 442 -5.016 -6.476 -4.911 1.00 0.00 C ATOM 829 CE2 PHE A 442 -6.675 -8.150 -4.502 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.686 -7.618 -5.306 1.00 0.00 C ATOM 0 H PHE A 442 -5.181 -3.829 -1.100 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.434 -4.112 -2.780 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.805 -5.765 -0.935 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.466 -6.297 -1.105 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -4.810 -4.977 -3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -7.764 -7.958 -2.677 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -4.243 -6.058 -5.539 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -7.200 -9.042 -4.809 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.437 -8.094 -6.243 1.00 0.00 H new ATOM 840 N CYS A 443 -8.020 -3.758 0.447 1.00 0.00 N ATOM 841 CA CYS A 443 -9.064 -3.470 1.425 1.00 0.00 C ATOM 842 C CYS A 443 -9.925 -2.298 0.966 1.00 0.00 C ATOM 843 O CYS A 443 -11.109 -2.217 1.289 1.00 0.00 O ATOM 844 CB CYS A 443 -8.441 -3.152 2.788 1.00 0.00 C ATOM 845 SG CYS A 443 -9.557 -3.408 4.186 1.00 0.00 S ATOM 0 H CYS A 443 -7.074 -3.760 0.828 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.696 -4.353 1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.556 -3.773 2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.106 -2.115 2.789 1.00 0.00 H new ATOM 0 HG CYS A 443 -8.941 -3.115 5.293 1.00 0.00 H new ATOM 851 N HIS A 444 -9.314 -1.393 0.209 1.00 0.00 N ATOM 852 CA HIS A 444 -10.011 -0.222 -0.303 1.00 0.00 C ATOM 853 C HIS A 444 -10.860 -0.578 -1.519 1.00 0.00 C ATOM 854 O HIS A 444 -11.855 0.087 -1.811 1.00 0.00 O ATOM 855 CB HIS A 444 -9.000 0.868 -0.660 1.00 0.00 C ATOM 856 CG HIS A 444 -7.947 1.056 0.386 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.184 0.936 1.738 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.628 1.347 0.262 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.027 1.153 2.377 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.053 1.406 1.526 1.00 0.00 N ATOM 0 H HIS A 444 -8.333 -1.450 -0.064 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.679 0.150 0.474 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.522 0.616 -1.607 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.528 1.810 -0.810 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.080 0.720 2.174 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.107 1.507 -0.671 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -6.908 1.124 3.450 1.00 0.00 H new ATOM 868 N SER A 445 -10.463 -1.632 -2.227 1.00 0.00 N ATOM 869 CA SER A 445 -11.191 -2.077 -3.409 1.00 0.00 C ATOM 870 C SER A 445 -12.228 -3.141 -3.052 1.00 0.00 C ATOM 871 O SER A 445 -13.122 -3.436 -3.844 1.00 0.00 O ATOM 872 CB SER A 445 -10.219 -2.628 -4.454 1.00 0.00 C ATOM 873 OG SER A 445 -9.456 -1.588 -5.040 1.00 0.00 O ATOM 0 H SER A 445 -9.641 -2.193 -2.002 1.00 0.00 H new ATOM 0 HA SER A 445 -11.714 -1.215 -3.824 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.553 -3.354 -3.988 1.00 0.00 H new ATOM 0 HB3 SER A 445 -10.774 -3.157 -5.229 1.00 0.00 H new ATOM 0 HG SER A 445 -8.842 -1.967 -5.703 1.00 0.00 H new ATOM 879 N LEU A 446 -12.106 -3.711 -1.856 1.00 0.00 N ATOM 880 CA LEU A 446 -13.037 -4.738 -1.401 1.00 0.00 C ATOM 881 C LEU A 446 -13.185 -4.704 0.116 1.00 0.00 C ATOM 882 O LEU A 446 -12.319 -5.281 0.809 1.00 0.00 O ATOM 883 CB LEU A 446 -12.563 -6.123 -1.846 1.00 0.00 C ATOM 884 CG LEU A 446 -11.067 -6.387 -1.668 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.821 -7.848 -1.323 1.00 0.00 C ATOM 886 CD2 LEU A 446 -10.304 -5.999 -2.925 1.00 0.00 C ATOM 887 OXT LEU A 446 -14.165 -4.100 0.602 1.00 0.00 O ATOM 0 H LEU A 446 -11.373 -3.479 -1.186 1.00 0.00 H new ATOM 0 HA LEU A 446 -14.009 -4.533 -1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -13.118 -6.876 -1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -12.817 -6.256 -2.898 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.705 -5.773 -0.843 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.751 -8.018 -1.200 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -11.337 -8.094 -0.395 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.199 -8.480 -2.127 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -9.241 -6.194 -2.780 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -10.669 -6.586 -3.768 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -10.454 -4.939 -3.129 1.00 0.00 H new