USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=10 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 166:sc= -0.0705 USER MOD Set 1.2: A 425 CYS SG : rot 107:sc= -1.45! USER MOD Set 1.3: A 440 HIS : no HE2:sc= -4.34 X(o=-10,f=-9.9) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -4.45! C(o=-10!,f=-18!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.215 X(o=-0.21,f=0) USER MOD Single : A 427 LYS NZ :NH3+ -115:sc= 0.508 (180deg=-0.134) USER MOD Single : A 432 THR OG1 : rot 180:sc= 0 USER MOD Single : A 434 LYS NZ :NH3+ -170:sc= 0.00139 (180deg=0) USER MOD Single : A 435 GLN : amide:sc= -0.0091 X(o=-0.0091,f=0) 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 9.196 2.246 -2.782 1.00 0.00 N ATOM 459 CA CYS A 419 8.236 2.787 -1.827 1.00 0.00 C ATOM 460 C CYS A 419 6.837 2.825 -2.433 1.00 0.00 C ATOM 461 O CYS A 419 6.673 2.709 -3.647 1.00 0.00 O ATOM 462 CB CYS A 419 8.655 4.191 -1.386 1.00 0.00 C ATOM 463 SG CYS A 419 8.611 5.428 -2.704 1.00 0.00 S ATOM 0 HA CYS A 419 8.219 2.134 -0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.001 4.516 -0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.666 4.145 -0.980 1.00 0.00 H new ATOM 0 HG CYS A 419 8.980 6.581 -2.230 1.00 0.00 H new ATOM 469 N PHE A 420 5.829 2.983 -1.581 1.00 0.00 N ATOM 470 CA PHE A 420 4.446 3.032 -2.040 1.00 0.00 C ATOM 471 C PHE A 420 3.664 4.120 -1.313 1.00 0.00 C ATOM 472 O PHE A 420 3.983 4.476 -0.179 1.00 0.00 O ATOM 473 CB PHE A 420 3.771 1.677 -1.827 1.00 0.00 C ATOM 474 CG PHE A 420 4.474 0.542 -2.515 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.449 0.430 -3.895 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.159 -0.414 -1.780 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.095 -0.613 -4.532 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.807 -1.459 -2.411 1.00 0.00 C ATOM 479 CZ PHE A 420 5.774 -1.559 -3.788 1.00 0.00 C ATOM 0 H PHE A 420 5.944 3.079 -0.572 1.00 0.00 H new ATOM 0 HA PHE A 420 4.453 3.268 -3.104 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.722 1.469 -0.758 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.744 1.731 -2.189 1.00 0.00 H new ATOM 0 HD1 PHE A 420 3.919 1.166 -4.481 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.186 -0.341 -0.703 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.069 -0.688 -5.609 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.339 -2.197 -1.828 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.278 -2.376 -4.283 1.00 0.00 H new ATOM 489 N ASN A 421 2.636 4.642 -1.975 1.00 0.00 N ATOM 490 CA ASN A 421 1.801 5.688 -1.395 1.00 0.00 C ATOM 491 C ASN A 421 0.331 5.462 -1.735 1.00 0.00 C ATOM 492 O ASN A 421 -0.059 5.500 -2.903 1.00 0.00 O ATOM 493 CB ASN A 421 2.248 7.063 -1.898 1.00 0.00 C ATOM 494 CG ASN A 421 1.461 8.194 -1.265 1.00 0.00 C ATOM 495 OD1 ASN A 421 0.954 9.075 -1.959 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.356 8.175 0.058 1.00 0.00 N ATOM 0 H ASN A 421 2.361 4.357 -2.915 1.00 0.00 H new ATOM 0 HA ASN A 421 1.914 5.650 -0.312 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.308 7.198 -1.684 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.133 7.106 -2.981 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.839 8.911 0.539 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.793 7.425 0.594 1.00 0.00 H new ATOM 503 N CYS A 422 -0.483 5.227 -0.710 1.00 0.00 N ATOM 504 CA CYS A 422 -1.909 4.996 -0.907 1.00 0.00 C ATOM 505 C CYS A 422 -2.662 6.318 -1.055 1.00 0.00 C ATOM 506 O CYS A 422 -2.756 7.091 -0.103 1.00 0.00 O ATOM 507 CB CYS A 422 -2.491 4.201 0.266 1.00 0.00 C ATOM 508 SG CYS A 422 -4.231 3.750 0.059 1.00 0.00 S ATOM 0 H CYS A 422 -0.180 5.192 0.263 1.00 0.00 H new ATOM 0 HA CYS A 422 -2.029 4.420 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.905 3.292 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.385 4.789 1.178 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.554 2.850 0.940 1.00 0.00 H new ATOM 513 N PRO A 423 -3.213 6.595 -2.250 1.00 0.00 N ATOM 514 CA PRO A 423 -3.961 7.829 -2.501 1.00 0.00 C ATOM 515 C PRO A 423 -5.370 7.786 -1.917 1.00 0.00 C ATOM 516 O PRO A 423 -6.126 8.752 -2.021 1.00 0.00 O ATOM 517 CB PRO A 423 -4.015 7.895 -4.026 1.00 0.00 C ATOM 518 CG PRO A 423 -3.996 6.470 -4.460 1.00 0.00 C ATOM 519 CD PRO A 423 -3.158 5.732 -3.447 1.00 0.00 C ATOM 0 HA PRO A 423 -3.492 8.696 -2.036 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.916 8.403 -4.370 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.165 8.445 -4.430 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -5.006 6.062 -4.501 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.573 6.373 -5.460 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.559 4.739 -3.243 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.134 5.597 -3.796 1.00 0.00 H new ATOM 527 N ILE A 424 -5.717 6.659 -1.305 1.00 0.00 N ATOM 528 CA ILE A 424 -7.031 6.487 -0.706 1.00 0.00 C ATOM 529 C ILE A 424 -6.987 6.750 0.798 1.00 0.00 C ATOM 530 O ILE A 424 -7.973 7.188 1.390 1.00 0.00 O ATOM 531 CB ILE A 424 -7.568 5.063 -0.961 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.823 4.851 -2.454 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.837 4.814 -0.160 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.431 3.475 -2.945 1.00 0.00 C ATOM 0 H ILE A 424 -5.103 5.850 -1.212 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.700 7.211 -1.172 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.815 4.347 -0.633 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.881 5.014 -2.660 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.269 5.601 -3.019 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.198 3.804 -0.355 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.624 4.924 0.903 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.600 5.535 -0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.640 3.396 -4.012 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.367 3.316 -2.771 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -8.004 2.720 -2.407 1.00 0.00 H new ATOM 546 N CYS A 425 -5.841 6.470 1.410 1.00 0.00 N ATOM 547 CA CYS A 425 -5.674 6.666 2.845 1.00 0.00 C ATOM 548 C CYS A 425 -4.496 7.590 3.159 1.00 0.00 C ATOM 549 O CYS A 425 -4.318 8.011 4.302 1.00 0.00 O ATOM 550 CB CYS A 425 -5.478 5.317 3.533 1.00 0.00 C ATOM 551 SG CYS A 425 -6.767 4.114 3.142 1.00 0.00 S ATOM 0 H CYS A 425 -5.015 6.107 0.935 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.578 7.143 3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.510 4.908 3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.450 5.469 4.612 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.286 3.206 2.346 1.00 0.00 H new ATOM 556 N ASP A 426 -3.694 7.903 2.144 1.00 0.00 N ATOM 557 CA ASP A 426 -2.539 8.777 2.324 1.00 0.00 C ATOM 558 C ASP A 426 -1.493 8.118 3.218 1.00 0.00 C ATOM 559 O ASP A 426 -0.879 8.773 4.061 1.00 0.00 O ATOM 560 CB ASP A 426 -2.970 10.118 2.924 1.00 0.00 C ATOM 561 CG ASP A 426 -1.957 11.217 2.668 1.00 0.00 C ATOM 562 OD1 ASP A 426 -0.947 11.275 3.400 1.00 0.00 O ATOM 563 OD2 ASP A 426 -2.176 12.020 1.737 1.00 0.00 O ATOM 0 H ASP A 426 -3.823 7.565 1.190 1.00 0.00 H new ATOM 0 HA ASP A 426 -2.095 8.955 1.344 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.932 10.409 2.503 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -3.114 10.003 3.998 1.00 0.00 H new ATOM 568 N LYS A 427 -1.294 6.818 3.027 1.00 0.00 N ATOM 569 CA LYS A 427 -0.321 6.069 3.814 1.00 0.00 C ATOM 570 C LYS A 427 0.815 5.561 2.933 1.00 0.00 C ATOM 571 O LYS A 427 0.595 5.148 1.795 1.00 0.00 O ATOM 572 CB LYS A 427 -1.001 4.893 4.517 1.00 0.00 C ATOM 573 CG LYS A 427 -1.786 5.293 5.756 1.00 0.00 C ATOM 574 CD LYS A 427 -2.624 4.139 6.281 1.00 0.00 C ATOM 575 CE LYS A 427 -1.908 3.394 7.395 1.00 0.00 C ATOM 576 NZ LYS A 427 -1.051 2.296 6.868 1.00 0.00 N ATOM 0 H LYS A 427 -1.794 6.261 2.334 1.00 0.00 H new ATOM 0 HA LYS A 427 0.097 6.740 4.564 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.674 4.401 3.815 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.243 4.162 4.798 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -1.097 5.627 6.532 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -2.434 6.137 5.521 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -3.577 4.518 6.649 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -2.848 3.450 5.466 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -1.294 4.093 7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -2.643 2.981 8.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -1.421 1.380 7.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -1.055 2.321 5.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -0.078 2.419 7.213 1.00 0.00 H new ATOM 590 N ILE A 428 2.031 5.595 3.468 1.00 0.00 N ATOM 591 CA ILE A 428 3.202 5.137 2.729 1.00 0.00 C ATOM 592 C ILE A 428 3.607 3.732 3.161 1.00 0.00 C ATOM 593 O ILE A 428 3.500 3.378 4.335 1.00 0.00 O ATOM 594 CB ILE A 428 4.399 6.088 2.924 1.00 0.00 C ATOM 595 CG1 ILE A 428 3.980 7.537 2.659 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.549 5.687 2.010 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.518 8.517 3.679 1.00 0.00 C ATOM 0 H ILE A 428 2.231 5.934 4.409 1.00 0.00 H new ATOM 0 HA ILE A 428 2.927 5.126 1.674 1.00 0.00 H new ATOM 0 HB ILE A 428 4.738 6.012 3.957 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.324 7.831 1.668 1.00 0.00 H new ATOM 0 HG13 ILE A 428 2.892 7.596 2.649 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.387 6.368 2.159 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.862 4.670 2.244 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.222 5.736 0.971 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.182 9.523 3.429 1.00 0.00 H new ATOM 0 HD12 ILE A 428 4.153 8.248 4.670 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.608 8.486 3.673 1.00 0.00 H new ATOM 609 N PHE A 429 4.072 2.935 2.205 1.00 0.00 N ATOM 610 CA PHE A 429 4.493 1.568 2.487 1.00 0.00 C ATOM 611 C PHE A 429 5.826 1.254 1.807 1.00 0.00 C ATOM 612 O PHE A 429 5.962 1.417 0.593 1.00 0.00 O ATOM 613 CB PHE A 429 3.425 0.577 2.019 1.00 0.00 C ATOM 614 CG PHE A 429 2.092 0.760 2.690 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.865 0.253 3.959 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.064 1.437 2.049 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.640 0.416 4.577 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.162 1.602 2.662 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.376 1.092 3.927 1.00 0.00 C ATOM 0 H PHE A 429 4.167 3.212 1.228 1.00 0.00 H new ATOM 0 HA PHE A 429 4.624 1.471 3.565 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.296 0.678 0.941 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.778 -0.438 2.204 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.655 -0.276 4.471 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.225 1.839 1.060 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.476 0.016 5.567 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.954 2.130 2.152 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.335 1.221 4.408 1.00 0.00 H new ATOM 629 N PRO A 430 6.831 0.793 2.577 1.00 0.00 N ATOM 630 CA PRO A 430 8.151 0.453 2.032 1.00 0.00 C ATOM 631 C PRO A 430 8.090 -0.738 1.083 1.00 0.00 C ATOM 632 O PRO A 430 7.159 -1.543 1.140 1.00 0.00 O ATOM 633 CB PRO A 430 8.981 0.112 3.273 1.00 0.00 C ATOM 634 CG PRO A 430 7.983 -0.265 4.312 1.00 0.00 C ATOM 635 CD PRO A 430 6.759 0.561 4.031 1.00 0.00 C ATOM 0 HA PRO A 430 8.570 1.268 1.442 1.00 0.00 H new ATOM 0 HB2 PRO A 430 9.671 -0.707 3.073 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.581 0.964 3.593 1.00 0.00 H new ATOM 0 HG2 PRO A 430 7.754 -1.330 4.265 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.367 -0.065 5.312 1.00 0.00 H new ATOM 0 HD2 PRO A 430 5.846 0.034 4.309 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.769 1.498 4.589 1.00 0.00 H new ATOM 643 N ALA A 431 9.083 -0.845 0.204 1.00 0.00 N ATOM 644 CA ALA A 431 9.134 -1.937 -0.763 1.00 0.00 C ATOM 645 C ALA A 431 9.022 -3.293 -0.072 1.00 0.00 C ATOM 646 O ALA A 431 8.448 -4.234 -0.620 1.00 0.00 O ATOM 647 CB ALA A 431 10.418 -1.864 -1.576 1.00 0.00 C ATOM 0 H ALA A 431 9.862 -0.190 0.142 1.00 0.00 H new ATOM 0 HA ALA A 431 8.283 -1.830 -1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.442 -2.685 -2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.457 -0.915 -2.110 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.276 -1.940 -0.908 1.00 0.00 H new ATOM 653 N THR A 432 9.559 -3.383 1.141 1.00 0.00 N ATOM 654 CA THR A 432 9.501 -4.623 1.909 1.00 0.00 C ATOM 655 C THR A 432 8.086 -4.866 2.419 1.00 0.00 C ATOM 656 O THR A 432 7.690 -6.006 2.661 1.00 0.00 O ATOM 657 CB THR A 432 10.482 -4.573 3.082 1.00 0.00 C ATOM 658 OG1 THR A 432 10.234 -3.440 3.895 1.00 0.00 O ATOM 659 CG2 THR A 432 11.931 -4.518 2.649 1.00 0.00 C ATOM 0 H THR A 432 10.038 -2.615 1.612 1.00 0.00 H new ATOM 0 HA THR A 432 9.783 -5.447 1.253 1.00 0.00 H new ATOM 0 HB THR A 432 10.319 -5.499 3.634 1.00 0.00 H new ATOM 0 HG1 THR A 432 10.870 -3.427 4.640 1.00 0.00 H new ATOM 0 HG21 THR A 432 12.573 -4.484 3.529 1.00 0.00 H new ATOM 0 HG22 THR A 432 12.169 -5.404 2.060 1.00 0.00 H new ATOM 0 HG23 THR A 432 12.097 -3.626 2.045 1.00 0.00 H new ATOM 667 N GLU A 433 7.324 -3.787 2.567 1.00 0.00 N ATOM 668 CA GLU A 433 5.948 -3.886 3.034 1.00 0.00 C ATOM 669 C GLU A 433 4.983 -3.985 1.854 1.00 0.00 C ATOM 670 O GLU A 433 3.780 -3.771 2.007 1.00 0.00 O ATOM 671 CB GLU A 433 5.589 -2.679 3.902 1.00 0.00 C ATOM 672 CG GLU A 433 6.080 -2.795 5.336 1.00 0.00 C ATOM 673 CD GLU A 433 5.692 -1.599 6.184 1.00 0.00 C ATOM 674 OE1 GLU A 433 4.607 -1.028 5.945 1.00 0.00 O ATOM 675 OE2 GLU A 433 6.473 -1.234 7.088 1.00 0.00 O ATOM 0 H GLU A 433 7.636 -2.836 2.370 1.00 0.00 H new ATOM 0 HA GLU A 433 5.859 -4.791 3.634 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.012 -1.780 3.453 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.506 -2.554 3.906 1.00 0.00 H new ATOM 0 HG2 GLU A 433 5.672 -3.701 5.784 1.00 0.00 H new ATOM 0 HG3 GLU A 433 7.165 -2.900 5.337 1.00 0.00 H new ATOM 682 N LYS A 434 5.515 -4.318 0.677 1.00 0.00 N ATOM 683 CA LYS A 434 4.693 -4.452 -0.520 1.00 0.00 C ATOM 684 C LYS A 434 3.558 -5.436 -0.276 1.00 0.00 C ATOM 685 O LYS A 434 2.458 -5.275 -0.799 1.00 0.00 O ATOM 686 CB LYS A 434 5.546 -4.918 -1.703 1.00 0.00 C ATOM 687 CG LYS A 434 4.779 -4.990 -3.014 1.00 0.00 C ATOM 688 CD LYS A 434 5.125 -6.246 -3.797 1.00 0.00 C ATOM 689 CE LYS A 434 4.311 -6.349 -5.076 1.00 0.00 C ATOM 690 NZ LYS A 434 3.960 -7.759 -5.399 1.00 0.00 N ATOM 0 H LYS A 434 6.508 -4.499 0.530 1.00 0.00 H new ATOM 0 HA LYS A 434 4.267 -3.477 -0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.390 -4.238 -1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.958 -5.902 -1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 434 3.708 -4.971 -2.811 1.00 0.00 H new ATOM 0 HG3 LYS A 434 5.005 -4.111 -3.617 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.187 -6.243 -4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 434 4.943 -7.124 -3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 434 3.398 -5.762 -4.974 1.00 0.00 H new ATOM 0 HE3 LYS A 434 4.876 -5.917 -5.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 3.556 -7.806 -6.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 4.816 -8.349 -5.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 3.263 -8.109 -4.711 1.00 0.00 H new ATOM 704 N GLN A 435 3.834 -6.451 0.537 1.00 0.00 N ATOM 705 CA GLN A 435 2.833 -7.455 0.869 1.00 0.00 C ATOM 706 C GLN A 435 1.688 -6.810 1.643 1.00 0.00 C ATOM 707 O GLN A 435 0.512 -6.970 1.300 1.00 0.00 O ATOM 708 CB GLN A 435 3.460 -8.582 1.698 1.00 0.00 C ATOM 709 CG GLN A 435 4.896 -8.908 1.309 1.00 0.00 C ATOM 710 CD GLN A 435 5.348 -10.259 1.826 1.00 0.00 C ATOM 711 OE1 GLN A 435 6.193 -10.346 2.717 1.00 0.00 O ATOM 712 NE2 GLN A 435 4.784 -11.325 1.268 1.00 0.00 N ATOM 0 H GLN A 435 4.742 -6.599 0.977 1.00 0.00 H new ATOM 0 HA GLN A 435 2.443 -7.880 -0.056 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.434 -8.303 2.751 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.852 -9.480 1.591 1.00 0.00 H new ATOM 0 HG2 GLN A 435 4.987 -8.890 0.223 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.558 -8.134 1.698 1.00 0.00 H new ATOM 0 HE21 GLN A 435 4.088 -11.207 0.532 1.00 0.00 H new ATOM 0 HE22 GLN A 435 5.048 -12.261 1.576 1.00 0.00 H new ATOM 721 N ILE A 436 2.047 -6.053 2.678 1.00 0.00 N ATOM 722 CA ILE A 436 1.062 -5.358 3.491 1.00 0.00 C ATOM 723 C ILE A 436 0.411 -4.250 2.679 1.00 0.00 C ATOM 724 O ILE A 436 -0.775 -3.961 2.836 1.00 0.00 O ATOM 725 CB ILE A 436 1.699 -4.753 4.759 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.491 -5.819 5.516 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.627 -4.147 5.653 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.502 -5.246 6.486 1.00 0.00 C ATOM 0 H ILE A 436 3.013 -5.908 2.970 1.00 0.00 H new ATOM 0 HA ILE A 436 0.312 -6.087 3.798 1.00 0.00 H new ATOM 0 HB ILE A 436 2.386 -3.961 4.460 1.00 0.00 H new ATOM 0 HG12 ILE A 436 1.796 -6.457 6.063 1.00 0.00 H new ATOM 0 HG13 ILE A 436 3.009 -6.454 4.797 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.092 -3.724 6.544 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.102 -3.361 5.110 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.082 -4.921 5.947 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.027 -6.059 6.987 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.220 -4.632 5.943 1.00 0.00 H new ATOM 0 HD13 ILE A 436 2.988 -4.634 7.228 1.00 0.00 H new ATOM 740 N PHE A 437 1.196 -3.645 1.793 1.00 0.00 N ATOM 741 CA PHE A 437 0.699 -2.582 0.935 1.00 0.00 C ATOM 742 C PHE A 437 -0.359 -3.133 -0.011 1.00 0.00 C ATOM 743 O PHE A 437 -1.426 -2.543 -0.176 1.00 0.00 O ATOM 744 CB PHE A 437 1.846 -1.957 0.136 1.00 0.00 C ATOM 745 CG PHE A 437 1.382 -0.984 -0.909 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.432 -0.025 -0.603 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.889 -1.034 -2.198 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.004 0.869 -1.560 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.455 -0.143 -3.162 1.00 0.00 C ATOM 750 CZ PHE A 437 0.507 0.811 -2.840 1.00 0.00 C ATOM 0 H PHE A 437 2.180 -3.875 1.653 1.00 0.00 H new ATOM 0 HA PHE A 437 0.252 -1.809 1.559 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.522 -1.447 0.822 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.419 -2.750 -0.345 1.00 0.00 H new ATOM 0 HD1 PHE A 437 0.027 0.024 0.397 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.631 -1.777 -2.452 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.745 1.613 -1.307 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.855 -0.192 -4.164 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.167 1.510 -3.590 1.00 0.00 H new ATOM 760 N GLU A 438 -0.059 -4.277 -0.618 1.00 0.00 N ATOM 761 CA GLU A 438 -0.990 -4.917 -1.538 1.00 0.00 C ATOM 762 C GLU A 438 -2.299 -5.217 -0.823 1.00 0.00 C ATOM 763 O GLU A 438 -3.381 -4.965 -1.352 1.00 0.00 O ATOM 764 CB GLU A 438 -0.387 -6.208 -2.098 1.00 0.00 C ATOM 765 CG GLU A 438 0.534 -5.983 -3.286 1.00 0.00 C ATOM 766 CD GLU A 438 0.785 -7.252 -4.077 1.00 0.00 C ATOM 767 OE1 GLU A 438 1.235 -8.249 -3.474 1.00 0.00 O ATOM 768 OE2 GLU A 438 0.532 -7.247 -5.300 1.00 0.00 O ATOM 0 H GLU A 438 0.820 -4.778 -0.489 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.185 -4.238 -2.368 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.169 -6.712 -1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.194 -6.877 -2.396 1.00 0.00 H new ATOM 0 HG2 GLU A 438 0.097 -5.230 -3.942 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.485 -5.585 -2.933 1.00 0.00 H new ATOM 775 N ASP A 439 -2.190 -5.739 0.395 1.00 0.00 N ATOM 776 CA ASP A 439 -3.367 -6.049 1.192 1.00 0.00 C ATOM 777 C ASP A 439 -4.089 -4.764 1.585 1.00 0.00 C ATOM 778 O ASP A 439 -5.319 -4.716 1.633 1.00 0.00 O ATOM 779 CB ASP A 439 -2.971 -6.833 2.445 1.00 0.00 C ATOM 780 CG ASP A 439 -4.176 -7.354 3.205 1.00 0.00 C ATOM 781 OD1 ASP A 439 -5.254 -6.730 3.107 1.00 0.00 O ATOM 782 OD2 ASP A 439 -4.041 -8.384 3.898 1.00 0.00 O ATOM 0 H ASP A 439 -1.302 -5.955 0.848 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.040 -6.664 0.594 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.334 -7.671 2.160 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -2.381 -6.192 3.100 1.00 0.00 H new ATOM 787 N HIS A 440 -3.309 -3.721 1.863 1.00 0.00 N ATOM 788 CA HIS A 440 -3.864 -2.429 2.252 1.00 0.00 C ATOM 789 C HIS A 440 -4.663 -1.810 1.109 1.00 0.00 C ATOM 790 O HIS A 440 -5.789 -1.351 1.306 1.00 0.00 O ATOM 791 CB HIS A 440 -2.741 -1.480 2.677 1.00 0.00 C ATOM 792 CG HIS A 440 -3.224 -0.131 3.110 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.814 0.119 4.329 1.00 0.00 N ATOM 794 CD2 HIS A 440 -3.192 1.061 2.459 1.00 0.00 C ATOM 795 CE1 HIS A 440 -4.114 1.423 4.380 1.00 0.00 C ATOM 796 NE2 HIS A 440 -3.755 2.039 3.271 1.00 0.00 N ATOM 0 H HIS A 440 -2.290 -3.747 1.826 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.538 -2.589 3.094 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.182 -1.936 3.495 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.047 -1.358 1.846 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -3.991 -0.567 5.063 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -2.793 1.223 1.469 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -4.589 1.907 5.221 1.00 0.00 H new ATOM 804 N VAL A 441 -4.082 -1.806 -0.089 1.00 0.00 N ATOM 805 CA VAL A 441 -4.760 -1.247 -1.254 1.00 0.00 C ATOM 806 C VAL A 441 -5.952 -2.112 -1.642 1.00 0.00 C ATOM 807 O VAL A 441 -6.968 -1.610 -2.125 1.00 0.00 O ATOM 808 CB VAL A 441 -3.822 -1.118 -2.475 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.329 -0.039 -3.419 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.394 -0.818 -2.045 1.00 0.00 C ATOM 0 H VAL A 441 -3.152 -2.180 -0.277 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.093 -0.249 -0.970 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.820 -2.073 -3.000 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.658 0.041 -4.274 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.329 -0.299 -3.765 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.363 0.916 -2.895 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.759 -0.733 -2.927 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.371 0.119 -1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.028 -1.625 -1.410 1.00 0.00 H new ATOM 820 N PHE A 442 -5.822 -3.417 -1.420 1.00 0.00 N ATOM 821 CA PHE A 442 -6.887 -4.357 -1.739 1.00 0.00 C ATOM 822 C PHE A 442 -8.132 -4.065 -0.907 1.00 0.00 C ATOM 823 O PHE A 442 -9.248 -4.066 -1.425 1.00 0.00 O ATOM 824 CB PHE A 442 -6.418 -5.793 -1.492 1.00 0.00 C ATOM 825 CG PHE A 442 -6.116 -6.549 -2.755 1.00 0.00 C ATOM 826 CD1 PHE A 442 -5.107 -6.127 -3.606 1.00 0.00 C ATOM 827 CD2 PHE A 442 -6.841 -7.683 -3.088 1.00 0.00 C ATOM 828 CE1 PHE A 442 -4.828 -6.821 -4.769 1.00 0.00 C ATOM 829 CE2 PHE A 442 -6.565 -8.380 -4.248 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.558 -7.949 -5.089 1.00 0.00 C ATOM 0 H PHE A 442 -4.988 -3.846 -1.020 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.140 -4.242 -2.793 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.525 -5.773 -0.867 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.186 -6.327 -0.933 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -4.532 -5.247 -3.358 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -7.629 -8.025 -2.434 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -4.041 -6.482 -5.426 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -7.137 -9.262 -4.497 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.341 -8.494 -5.996 1.00 0.00 H new ATOM 840 N CYS A 443 -7.932 -3.811 0.383 1.00 0.00 N ATOM 841 CA CYS A 443 -9.041 -3.515 1.282 1.00 0.00 C ATOM 842 C CYS A 443 -9.877 -2.356 0.751 1.00 0.00 C ATOM 843 O CYS A 443 -11.087 -2.295 0.967 1.00 0.00 O ATOM 844 CB CYS A 443 -8.516 -3.179 2.680 1.00 0.00 C ATOM 845 SG CYS A 443 -9.727 -3.420 4.001 1.00 0.00 S ATOM 0 H CYS A 443 -7.014 -3.804 0.828 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.674 -4.400 1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.642 -3.796 2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.183 -2.141 2.692 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.189 -3.112 5.144 1.00 0.00 H new ATOM 851 N HIS A 444 -9.220 -1.439 0.051 1.00 0.00 N ATOM 852 CA HIS A 444 -9.894 -0.280 -0.518 1.00 0.00 C ATOM 853 C HIS A 444 -10.627 -0.649 -1.807 1.00 0.00 C ATOM 854 O HIS A 444 -11.559 0.041 -2.221 1.00 0.00 O ATOM 855 CB HIS A 444 -8.883 0.836 -0.789 1.00 0.00 C ATOM 856 CG HIS A 444 -7.895 1.021 0.320 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.213 0.905 1.656 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.569 1.308 0.276 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.097 1.121 2.364 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.071 1.369 1.573 1.00 0.00 N ATOM 0 H HIS A 444 -8.218 -1.477 -0.136 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.631 0.072 0.203 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.346 0.615 -1.711 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.419 1.772 -0.949 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.135 0.692 2.038 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -5.992 1.464 -0.624 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.044 1.095 3.442 1.00 0.00 H new ATOM 868 N SER A 445 -10.201 -1.741 -2.437 1.00 0.00 N ATOM 869 CA SER A 445 -10.819 -2.197 -3.678 1.00 0.00 C ATOM 870 C SER A 445 -11.877 -3.268 -3.410 1.00 0.00 C ATOM 871 O SER A 445 -12.694 -3.572 -4.279 1.00 0.00 O ATOM 872 CB SER A 445 -9.754 -2.744 -4.630 1.00 0.00 C ATOM 873 OG SER A 445 -9.086 -1.694 -5.306 1.00 0.00 O ATOM 0 H SER A 445 -9.432 -2.325 -2.109 1.00 0.00 H new ATOM 0 HA SER A 445 -11.310 -1.341 -4.141 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.031 -3.338 -4.070 1.00 0.00 H new ATOM 0 HB3 SER A 445 -10.219 -3.410 -5.356 1.00 0.00 H new ATOM 0 HG SER A 445 -8.409 -2.070 -5.907 1.00 0.00 H new ATOM 879 N LEU A 446 -11.861 -3.837 -2.207 1.00 0.00 N ATOM 880 CA LEU A 446 -12.825 -4.869 -1.841 1.00 0.00 C ATOM 881 C LEU A 446 -14.003 -4.268 -1.081 1.00 0.00 C ATOM 882 O LEU A 446 -15.149 -4.694 -1.336 1.00 0.00 O ATOM 883 CB LEU A 446 -12.154 -5.951 -0.990 1.00 0.00 C ATOM 884 CG LEU A 446 -10.993 -6.688 -1.663 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.568 -7.887 -0.830 1.00 0.00 C ATOM 886 CD2 LEU A 446 -11.378 -7.125 -3.069 1.00 0.00 C ATOM 887 OXT LEU A 446 -13.770 -3.378 -0.238 1.00 0.00 O ATOM 0 H LEU A 446 -11.194 -3.602 -1.472 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.199 -5.321 -2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -11.788 -5.492 -0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -12.909 -6.683 -0.702 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.149 -6.002 -1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.742 -8.399 -1.324 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.249 -7.550 0.156 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.408 -8.573 -0.724 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -10.540 -7.647 -3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -12.238 -7.793 -3.020 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.632 -6.249 -3.665 1.00 0.00 H new