USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 308 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 Single : A 42 LYS NZ :NH3+ -174:sc= 0.249 (180deg=0.241) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.7 K(o=-1.7,f=-1.2) USER MOD Single : A 50 THR OG1 : rot -70:sc= 0.976! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.105 K(o=-0.11,f=-0.7) USER MOD Single : A 54 GLN : amide:sc= -0.133 K(o=-0.13,f=-1.4!) USER MOD Single : A 57 CYS SG : rot 59:sc= 0.193 USER MOD Single : A 62 HIS : no HD1:sc= -0.855 K(o=-0.86,f=-0.2) USER MOD Single : A 64 CYS SG : rot 70:sc= -1.14 USER MOD Single : A 65 ASN : amide:sc= -0.094 K(o=-0.094,f=-1.6!) USER MOD Single : A 69 ASN : amide:sc= -0.299 X(o=-0.3,f=-0.31) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 527 N ALA A 37 -5.576 -9.860 9.387 1.00 0.00 N ATOM 528 CA ALA A 37 -5.399 -9.583 10.802 1.00 0.00 C ATOM 529 C ALA A 37 -4.100 -8.800 11.005 1.00 0.00 C ATOM 530 O ALA A 37 -4.120 -7.681 11.516 1.00 0.00 O ATOM 531 CB ALA A 37 -5.415 -10.897 11.586 1.00 0.00 C ATOM 0 HA ALA A 37 -6.217 -8.969 11.178 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.282 -10.689 12.648 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.369 -11.401 11.432 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.605 -11.538 11.238 1.00 0.00 H new ATOM 537 N ASP A 38 -3.003 -9.418 10.595 1.00 0.00 N ATOM 538 CA ASP A 38 -1.698 -8.793 10.726 1.00 0.00 C ATOM 539 C ASP A 38 -1.804 -7.316 10.339 1.00 0.00 C ATOM 540 O ASP A 38 -1.547 -6.436 11.158 1.00 0.00 O ATOM 541 CB ASP A 38 -0.676 -9.453 9.798 1.00 0.00 C ATOM 542 CG ASP A 38 -0.549 -10.970 9.950 1.00 0.00 C ATOM 543 OD1 ASP A 38 -1.279 -11.517 10.804 1.00 0.00 O ATOM 544 OD2 ASP A 38 0.274 -11.547 9.208 1.00 0.00 O ATOM 0 H ASP A 38 -2.991 -10.346 10.171 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.372 -8.906 11.760 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -0.946 -9.228 8.766 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.300 -9.002 9.978 1.00 0.00 H new ATOM 549 N PHE A 39 -2.184 -7.091 9.090 1.00 0.00 N ATOM 550 CA PHE A 39 -2.327 -5.736 8.584 1.00 0.00 C ATOM 551 C PHE A 39 -3.297 -4.928 9.448 1.00 0.00 C ATOM 552 O PHE A 39 -3.010 -3.788 9.809 1.00 0.00 O ATOM 553 CB PHE A 39 -2.895 -5.845 7.167 1.00 0.00 C ATOM 554 CG PHE A 39 -3.159 -4.495 6.497 1.00 0.00 C ATOM 555 CD1 PHE A 39 -4.347 -3.862 6.689 1.00 0.00 C ATOM 556 CD2 PHE A 39 -2.205 -3.928 5.711 1.00 0.00 C ATOM 557 CE1 PHE A 39 -4.593 -2.609 6.067 1.00 0.00 C ATOM 558 CE2 PHE A 39 -2.450 -2.675 5.089 1.00 0.00 C ATOM 559 CZ PHE A 39 -3.639 -2.042 5.280 1.00 0.00 C ATOM 0 H PHE A 39 -2.397 -7.824 8.413 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.362 -5.230 8.598 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.200 -6.415 6.551 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.827 -6.410 7.202 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.104 -4.312 7.315 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.261 -4.431 5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.537 -2.107 6.219 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.693 -2.225 4.464 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.826 -1.089 4.807 1.00 0.00 H new ATOM 569 N GLU A 40 -4.425 -5.551 9.756 1.00 0.00 N ATOM 570 CA GLU A 40 -5.439 -4.904 10.571 1.00 0.00 C ATOM 571 C GLU A 40 -4.809 -4.320 11.838 1.00 0.00 C ATOM 572 O GLU A 40 -4.902 -3.119 12.085 1.00 0.00 O ATOM 573 CB GLU A 40 -6.567 -5.877 10.919 1.00 0.00 C ATOM 574 CG GLU A 40 -7.634 -5.893 9.823 1.00 0.00 C ATOM 575 CD GLU A 40 -8.737 -4.874 10.116 1.00 0.00 C ATOM 576 OE1 GLU A 40 -9.161 -4.820 11.291 1.00 0.00 O ATOM 577 OE2 GLU A 40 -9.131 -4.172 9.160 1.00 0.00 O ATOM 0 H GLU A 40 -4.659 -6.497 9.456 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.873 -4.087 9.994 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.160 -6.880 11.050 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.020 -5.590 11.868 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.175 -5.670 8.860 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.067 -6.891 9.746 1.00 0.00 H new ATOM 584 N GLU A 41 -4.182 -5.198 12.607 1.00 0.00 N ATOM 585 CA GLU A 41 -3.537 -4.785 13.841 1.00 0.00 C ATOM 586 C GLU A 41 -2.564 -3.635 13.573 1.00 0.00 C ATOM 587 O GLU A 41 -2.406 -2.744 14.406 1.00 0.00 O ATOM 588 CB GLU A 41 -2.822 -5.963 14.507 1.00 0.00 C ATOM 589 CG GLU A 41 -3.550 -6.397 15.781 1.00 0.00 C ATOM 590 CD GLU A 41 -2.555 -6.816 16.865 1.00 0.00 C ATOM 591 OE1 GLU A 41 -1.496 -7.359 16.484 1.00 0.00 O ATOM 592 OE2 GLU A 41 -2.877 -6.585 18.051 1.00 0.00 O ATOM 0 H GLU A 41 -4.107 -6.194 12.399 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.306 -4.432 14.529 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.768 -6.801 13.811 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.797 -5.682 14.748 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.169 -5.578 16.147 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.220 -7.227 15.557 1.00 0.00 H new ATOM 599 N LYS A 42 -1.938 -3.691 12.407 1.00 0.00 N ATOM 600 CA LYS A 42 -0.986 -2.665 12.018 1.00 0.00 C ATOM 601 C LYS A 42 -1.733 -1.358 11.746 1.00 0.00 C ATOM 602 O LYS A 42 -1.349 -0.304 12.249 1.00 0.00 O ATOM 603 CB LYS A 42 -0.134 -3.143 10.840 1.00 0.00 C ATOM 604 CG LYS A 42 0.962 -4.103 11.310 1.00 0.00 C ATOM 605 CD LYS A 42 2.128 -4.130 10.320 1.00 0.00 C ATOM 606 CE LYS A 42 3.198 -5.132 10.760 1.00 0.00 C ATOM 607 NZ LYS A 42 4.551 -4.593 10.497 1.00 0.00 N ATOM 0 H LYS A 42 -2.072 -4.432 11.718 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.285 -2.469 12.830 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.768 -3.640 10.106 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.318 -2.285 10.342 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.321 -3.797 12.293 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.550 -5.106 11.419 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.762 -4.396 9.328 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.566 -3.135 10.242 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.087 -5.349 11.822 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.065 -6.073 10.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.262 -5.323 10.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.625 -4.313 9.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.718 -3.764 11.102 1.00 0.00 H new ATOM 621 N VAL A 43 -2.787 -1.471 10.951 1.00 0.00 N ATOM 622 CA VAL A 43 -3.591 -0.311 10.606 1.00 0.00 C ATOM 623 C VAL A 43 -3.893 0.490 11.874 1.00 0.00 C ATOM 624 O VAL A 43 -3.674 1.699 11.915 1.00 0.00 O ATOM 625 CB VAL A 43 -4.854 -0.753 9.862 1.00 0.00 C ATOM 626 CG1 VAL A 43 -5.769 0.440 9.581 1.00 0.00 C ATOM 627 CG2 VAL A 43 -4.499 -1.489 8.569 1.00 0.00 C ATOM 0 H VAL A 43 -3.103 -2.348 10.536 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.044 0.346 9.929 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.396 -1.447 10.504 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.659 0.099 9.052 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.062 0.903 10.523 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.239 1.169 8.968 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.414 -1.792 8.060 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.925 -0.828 7.920 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.905 -2.372 8.804 1.00 0.00 H new ATOM 637 N LYS A 44 -4.392 -0.217 12.877 1.00 0.00 N ATOM 638 CA LYS A 44 -4.727 0.413 14.143 1.00 0.00 C ATOM 639 C LYS A 44 -3.478 1.083 14.720 1.00 0.00 C ATOM 640 O LYS A 44 -3.509 2.260 15.077 1.00 0.00 O ATOM 641 CB LYS A 44 -5.375 -0.598 15.090 1.00 0.00 C ATOM 642 CG LYS A 44 -6.872 -0.734 14.806 1.00 0.00 C ATOM 643 CD LYS A 44 -7.508 -1.792 15.710 1.00 0.00 C ATOM 644 CE LYS A 44 -7.713 -1.253 17.127 1.00 0.00 C ATOM 645 NZ LYS A 44 -9.150 -1.255 17.479 1.00 0.00 N ATOM 0 H LYS A 44 -4.573 -1.220 12.839 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.470 1.196 13.994 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.891 -1.568 14.979 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.224 -0.283 16.123 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.364 0.226 14.962 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.024 -1.004 13.761 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.466 -2.103 15.293 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.873 -2.677 15.742 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.157 -1.864 17.839 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.316 -0.240 17.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.272 -0.886 18.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.672 -0.654 16.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.518 -2.227 17.431 1.00 0.00 H new ATOM 659 N GLN A 45 -2.408 0.305 14.793 1.00 0.00 N ATOM 660 CA GLN A 45 -1.151 0.808 15.320 1.00 0.00 C ATOM 661 C GLN A 45 -0.804 2.151 14.674 1.00 0.00 C ATOM 662 O GLN A 45 -0.273 3.043 15.334 1.00 0.00 O ATOM 663 CB GLN A 45 -0.025 -0.206 15.115 1.00 0.00 C ATOM 664 CG GLN A 45 0.338 -0.897 16.432 1.00 0.00 C ATOM 665 CD GLN A 45 1.319 -0.048 17.243 1.00 0.00 C ATOM 666 OE1 GLN A 45 0.940 0.815 18.018 1.00 0.00 O ATOM 667 NE2 GLN A 45 2.597 -0.342 17.024 1.00 0.00 N ATOM 0 H GLN A 45 -2.386 -0.670 14.496 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.265 0.962 16.393 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.332 -0.952 14.381 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.853 0.297 14.710 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.565 -1.073 17.016 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.779 -1.872 16.226 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.845 -1.077 16.361 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.329 0.167 17.519 1.00 0.00 H new ATOM 676 N LEU A 46 -1.119 2.253 13.391 1.00 0.00 N ATOM 677 CA LEU A 46 -0.847 3.471 12.648 1.00 0.00 C ATOM 678 C LEU A 46 -1.715 4.604 13.199 1.00 0.00 C ATOM 679 O LEU A 46 -1.227 5.709 13.431 1.00 0.00 O ATOM 680 CB LEU A 46 -1.024 3.235 11.147 1.00 0.00 C ATOM 681 CG LEU A 46 0.183 2.648 10.413 1.00 0.00 C ATOM 682 CD1 LEU A 46 -0.196 2.208 8.997 1.00 0.00 C ATOM 683 CD2 LEU A 46 1.356 3.630 10.413 1.00 0.00 C ATOM 0 H LEU A 46 -1.560 1.511 12.847 1.00 0.00 H new ATOM 0 HA LEU A 46 0.192 3.772 12.779 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.873 2.566 11.002 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.283 4.184 10.678 1.00 0.00 H new ATOM 0 HG LEU A 46 0.509 1.757 10.950 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.680 1.795 8.498 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.976 1.449 9.049 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.562 3.067 8.435 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.201 3.188 9.885 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.058 4.552 9.914 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.646 3.851 11.440 1.00 0.00 H new ATOM 695 N ILE A 47 -2.988 4.291 13.392 1.00 0.00 N ATOM 696 CA ILE A 47 -3.929 5.268 13.911 1.00 0.00 C ATOM 697 C ILE A 47 -3.529 5.647 15.338 1.00 0.00 C ATOM 698 O ILE A 47 -3.597 6.815 15.716 1.00 0.00 O ATOM 699 CB ILE A 47 -5.363 4.748 13.792 1.00 0.00 C ATOM 700 CG1 ILE A 47 -5.895 4.926 12.368 1.00 0.00 C ATOM 701 CG2 ILE A 47 -6.273 5.406 14.830 1.00 0.00 C ATOM 702 CD1 ILE A 47 -7.160 4.094 12.147 1.00 0.00 C ATOM 0 H ILE A 47 -3.390 3.374 13.198 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.896 6.181 13.317 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.356 3.678 14.002 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.111 5.979 12.186 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.130 4.629 11.650 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.286 5.019 14.723 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -5.903 5.184 15.831 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.279 6.485 14.677 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.517 4.239 11.127 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.934 3.040 12.306 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.931 4.410 12.850 1.00 0.00 H new ATOM 714 N ASP A 48 -3.121 4.637 16.092 1.00 0.00 N ATOM 715 CA ASP A 48 -2.710 4.849 17.469 1.00 0.00 C ATOM 716 C ASP A 48 -1.378 5.601 17.489 1.00 0.00 C ATOM 717 O ASP A 48 -1.153 6.450 18.350 1.00 0.00 O ATOM 718 CB ASP A 48 -2.512 3.517 18.197 1.00 0.00 C ATOM 719 CG ASP A 48 -3.506 3.244 19.327 1.00 0.00 C ATOM 720 OD1 ASP A 48 -4.722 3.316 19.043 1.00 0.00 O ATOM 721 OD2 ASP A 48 -3.029 2.968 20.448 1.00 0.00 O ATOM 0 H ASP A 48 -3.066 3.669 15.775 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.492 5.421 17.970 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.581 2.709 17.469 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.502 3.491 18.607 1.00 0.00 H new ATOM 726 N ILE A 49 -0.529 5.262 16.530 1.00 0.00 N ATOM 727 CA ILE A 49 0.775 5.895 16.427 1.00 0.00 C ATOM 728 C ILE A 49 0.608 7.309 15.869 1.00 0.00 C ATOM 729 O ILE A 49 0.802 8.290 16.585 1.00 0.00 O ATOM 730 CB ILE A 49 1.732 5.021 15.613 1.00 0.00 C ATOM 731 CG1 ILE A 49 2.059 3.725 16.357 1.00 0.00 C ATOM 732 CG2 ILE A 49 2.994 5.798 15.232 1.00 0.00 C ATOM 733 CD1 ILE A 49 2.469 2.621 15.381 1.00 0.00 C ATOM 0 H ILE A 49 -0.719 4.557 15.817 1.00 0.00 H new ATOM 0 HA ILE A 49 1.230 5.993 17.413 1.00 0.00 H new ATOM 0 HB ILE A 49 1.233 4.742 14.685 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.865 3.904 17.069 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.191 3.403 16.932 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.657 5.154 14.654 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.720 6.667 14.634 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.505 6.127 16.136 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.696 1.711 15.936 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.652 2.428 14.686 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.352 2.937 14.825 1.00 0.00 H new ATOM 745 N THR A 50 0.250 7.370 14.594 1.00 0.00 N ATOM 746 CA THR A 50 0.055 8.648 13.932 1.00 0.00 C ATOM 747 C THR A 50 -1.317 9.227 14.284 1.00 0.00 C ATOM 748 O THR A 50 -1.415 10.163 15.075 1.00 0.00 O ATOM 749 CB THR A 50 0.259 8.438 12.430 1.00 0.00 C ATOM 750 OG1 THR A 50 -0.843 7.622 12.041 1.00 0.00 O ATOM 751 CG2 THR A 50 1.486 7.579 12.120 1.00 0.00 C ATOM 0 H THR A 50 0.090 6.555 14.003 1.00 0.00 H new ATOM 0 HA THR A 50 0.781 9.386 14.273 1.00 0.00 H new ATOM 0 HB THR A 50 0.360 9.406 11.939 1.00 0.00 H new ATOM 0 HG1 THR A 50 -0.728 6.720 12.408 1.00 0.00 H new ATOM 0 HG21 THR A 50 1.584 7.461 11.041 1.00 0.00 H new ATOM 0 HG22 THR A 50 2.379 8.064 12.515 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.370 6.599 12.583 1.00 0.00 H new ATOM 759 N GLY A 51 -2.342 8.646 13.678 1.00 0.00 N ATOM 760 CA GLY A 51 -3.704 9.092 13.917 1.00 0.00 C ATOM 761 C GLY A 51 -4.302 9.727 12.660 1.00 0.00 C ATOM 762 O GLY A 51 -5.192 10.570 12.750 1.00 0.00 O ATOM 0 H GLY A 51 -2.256 7.870 13.022 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.318 8.247 14.229 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.716 9.813 14.734 1.00 0.00 H new ATOM 766 N LYS A 52 -3.788 9.297 11.517 1.00 0.00 N ATOM 767 CA LYS A 52 -4.260 9.812 10.243 1.00 0.00 C ATOM 768 C LYS A 52 -5.539 9.075 9.842 1.00 0.00 C ATOM 769 O LYS A 52 -6.001 8.190 10.560 1.00 0.00 O ATOM 770 CB LYS A 52 -3.151 9.738 9.191 1.00 0.00 C ATOM 771 CG LYS A 52 -1.886 10.449 9.676 1.00 0.00 C ATOM 772 CD LYS A 52 -2.000 11.962 9.485 1.00 0.00 C ATOM 773 CE LYS A 52 -0.657 12.565 9.069 1.00 0.00 C ATOM 774 NZ LYS A 52 -0.857 13.639 8.071 1.00 0.00 N ATOM 0 H LYS A 52 -3.049 8.597 11.447 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.515 10.868 10.330 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.924 8.695 8.970 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -3.495 10.193 8.262 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.719 10.223 10.729 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.021 10.074 9.129 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.751 12.181 8.726 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.339 12.425 10.412 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.145 12.965 9.944 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.016 11.788 8.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.065 14.037 7.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.326 13.248 7.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.450 14.388 8.481 1.00 0.00 H new ATOM 788 N ASN A 53 -6.075 9.468 8.696 1.00 0.00 N ATOM 789 CA ASN A 53 -7.292 8.855 8.191 1.00 0.00 C ATOM 790 C ASN A 53 -7.067 7.352 8.016 1.00 0.00 C ATOM 791 O ASN A 53 -6.199 6.936 7.251 1.00 0.00 O ATOM 792 CB ASN A 53 -7.677 9.437 6.829 1.00 0.00 C ATOM 793 CG ASN A 53 -7.902 10.947 6.922 1.00 0.00 C ATOM 794 OD1 ASN A 53 -8.262 11.485 7.956 1.00 0.00 O ATOM 795 ND2 ASN A 53 -7.671 11.600 5.786 1.00 0.00 N ATOM 0 H ASN A 53 -5.689 10.203 8.103 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.090 9.051 8.907 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -6.890 9.227 6.104 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -8.583 8.952 6.465 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -7.793 12.612 5.745 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -7.371 11.089 4.956 1.00 0.00 H new ATOM 802 N GLN A 54 -7.864 6.579 8.739 1.00 0.00 N ATOM 803 CA GLN A 54 -7.763 5.131 8.674 1.00 0.00 C ATOM 804 C GLN A 54 -7.493 4.682 7.236 1.00 0.00 C ATOM 805 O GLN A 54 -6.502 4.003 6.970 1.00 0.00 O ATOM 806 CB GLN A 54 -9.025 4.467 9.227 1.00 0.00 C ATOM 807 CG GLN A 54 -8.796 2.975 9.476 1.00 0.00 C ATOM 808 CD GLN A 54 -9.782 2.434 10.513 1.00 0.00 C ATOM 809 OE1 GLN A 54 -10.228 3.134 11.408 1.00 0.00 O ATOM 810 NE2 GLN A 54 -10.097 1.153 10.345 1.00 0.00 N ATOM 0 H GLN A 54 -8.583 6.928 9.373 1.00 0.00 H new ATOM 0 HA GLN A 54 -6.925 4.817 9.296 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -9.318 4.954 10.157 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -9.848 4.600 8.524 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -8.908 2.425 8.541 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.775 2.813 9.821 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -9.688 0.624 9.575 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.748 0.700 10.986 1.00 0.00 H new ATOM 819 N ASP A 55 -8.391 5.079 6.347 1.00 0.00 N ATOM 820 CA ASP A 55 -8.263 4.726 4.944 1.00 0.00 C ATOM 821 C ASP A 55 -6.819 4.958 4.495 1.00 0.00 C ATOM 822 O ASP A 55 -6.129 4.018 4.101 1.00 0.00 O ATOM 823 CB ASP A 55 -9.174 5.593 4.072 1.00 0.00 C ATOM 824 CG ASP A 55 -10.659 5.540 4.436 1.00 0.00 C ATOM 825 OD1 ASP A 55 -11.094 4.458 4.886 1.00 0.00 O ATOM 826 OD2 ASP A 55 -11.325 6.582 4.255 1.00 0.00 O ATOM 0 H ASP A 55 -9.211 5.642 6.572 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.547 3.679 4.832 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -8.836 6.627 4.136 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.059 5.284 3.033 1.00 0.00 H new ATOM 831 N GLU A 56 -6.404 6.214 4.568 1.00 0.00 N ATOM 832 CA GLU A 56 -5.054 6.580 4.174 1.00 0.00 C ATOM 833 C GLU A 56 -4.037 5.644 4.829 1.00 0.00 C ATOM 834 O GLU A 56 -3.084 5.207 4.185 1.00 0.00 O ATOM 835 CB GLU A 56 -4.759 8.040 4.522 1.00 0.00 C ATOM 836 CG GLU A 56 -5.627 8.988 3.692 1.00 0.00 C ATOM 837 CD GLU A 56 -4.946 9.337 2.367 1.00 0.00 C ATOM 838 OE1 GLU A 56 -5.047 8.505 1.441 1.00 0.00 O ATOM 839 OE2 GLU A 56 -4.339 10.429 2.311 1.00 0.00 O ATOM 0 H GLU A 56 -6.979 6.991 4.894 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.971 6.474 3.092 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.942 8.209 5.583 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.706 8.255 4.342 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -6.594 8.524 3.497 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.819 9.900 4.257 1.00 0.00 H new ATOM 846 N CYS A 57 -4.273 5.363 6.102 1.00 0.00 N ATOM 847 CA CYS A 57 -3.390 4.486 6.852 1.00 0.00 C ATOM 848 C CYS A 57 -3.361 3.124 6.156 1.00 0.00 C ATOM 849 O CYS A 57 -2.294 2.538 5.975 1.00 0.00 O ATOM 850 CB CYS A 57 -3.818 4.369 8.316 1.00 0.00 C ATOM 851 SG CYS A 57 -3.798 6.019 9.107 1.00 0.00 S ATOM 0 H CYS A 57 -5.064 5.727 6.633 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.385 4.907 6.868 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.818 3.939 8.378 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.147 3.694 8.847 1.00 0.00 H new ATOM 0 HG CYS A 57 -4.599 6.817 8.466 1.00 0.00 H new ATOM 857 N VAL A 58 -4.545 2.659 5.784 1.00 0.00 N ATOM 858 CA VAL A 58 -4.668 1.377 5.112 1.00 0.00 C ATOM 859 C VAL A 58 -3.874 1.413 3.805 1.00 0.00 C ATOM 860 O VAL A 58 -3.035 0.547 3.560 1.00 0.00 O ATOM 861 CB VAL A 58 -6.145 1.035 4.904 1.00 0.00 C ATOM 862 CG1 VAL A 58 -6.301 -0.268 4.117 1.00 0.00 C ATOM 863 CG2 VAL A 58 -6.884 0.960 6.242 1.00 0.00 C ATOM 0 H VAL A 58 -5.427 3.148 5.935 1.00 0.00 H new ATOM 0 HA VAL A 58 -4.247 0.582 5.727 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.595 1.836 4.317 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -7.360 -0.488 3.983 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.826 -0.163 3.141 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.828 -1.083 4.665 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.932 0.716 6.066 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.431 0.189 6.865 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.816 1.922 6.749 1.00 0.00 H new ATOM 873 N ILE A 59 -4.166 2.423 2.999 1.00 0.00 N ATOM 874 CA ILE A 59 -3.489 2.583 1.723 1.00 0.00 C ATOM 875 C ILE A 59 -1.977 2.629 1.955 1.00 0.00 C ATOM 876 O ILE A 59 -1.233 1.839 1.376 1.00 0.00 O ATOM 877 CB ILE A 59 -4.034 3.803 0.977 1.00 0.00 C ATOM 878 CG1 ILE A 59 -5.487 3.582 0.554 1.00 0.00 C ATOM 879 CG2 ILE A 59 -3.140 4.163 -0.211 1.00 0.00 C ATOM 880 CD1 ILE A 59 -6.410 4.616 1.203 1.00 0.00 C ATOM 0 H ILE A 59 -4.863 3.139 3.205 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.687 1.728 1.077 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.023 4.654 1.658 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.568 3.647 -0.531 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.803 2.578 0.837 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.550 5.033 -0.724 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -2.136 4.391 0.146 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.097 3.321 -0.902 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.437 4.437 0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -6.345 4.532 2.288 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -6.106 5.617 0.898 1.00 0.00 H new ATOM 892 N ALA A 60 -1.569 3.561 2.803 1.00 0.00 N ATOM 893 CA ALA A 60 -0.159 3.720 3.119 1.00 0.00 C ATOM 894 C ALA A 60 0.427 2.363 3.514 1.00 0.00 C ATOM 895 O ALA A 60 1.272 1.818 2.806 1.00 0.00 O ATOM 896 CB ALA A 60 0.002 4.768 4.221 1.00 0.00 C ATOM 0 H ALA A 60 -2.190 4.214 3.281 1.00 0.00 H new ATOM 0 HA ALA A 60 0.392 4.076 2.248 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.059 4.887 4.458 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.403 5.721 3.879 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.535 4.444 5.112 1.00 0.00 H new ATOM 902 N LEU A 61 -0.046 1.856 4.643 1.00 0.00 N ATOM 903 CA LEU A 61 0.420 0.574 5.141 1.00 0.00 C ATOM 904 C LEU A 61 0.552 -0.405 3.972 1.00 0.00 C ATOM 905 O LEU A 61 1.629 -0.946 3.729 1.00 0.00 O ATOM 906 CB LEU A 61 -0.490 0.072 6.264 1.00 0.00 C ATOM 907 CG LEU A 61 0.085 -1.037 7.148 1.00 0.00 C ATOM 908 CD1 LEU A 61 1.481 -0.667 7.653 1.00 0.00 C ATOM 909 CD2 LEU A 61 -0.869 -1.372 8.296 1.00 0.00 C ATOM 0 H LEU A 61 -0.748 2.311 5.227 1.00 0.00 H new ATOM 0 HA LEU A 61 1.410 0.675 5.586 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.750 0.918 6.900 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.417 -0.289 5.819 1.00 0.00 H new ATOM 0 HG LEU A 61 0.190 -1.937 6.542 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.867 -1.472 8.279 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.147 -0.517 6.803 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.425 0.252 8.237 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.437 -2.163 8.909 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.028 -0.484 8.908 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.823 -1.708 7.890 1.00 0.00 H new ATOM 921 N HIS A 62 -0.560 -0.603 3.280 1.00 0.00 N ATOM 922 CA HIS A 62 -0.583 -1.506 2.142 1.00 0.00 C ATOM 923 C HIS A 62 0.529 -1.125 1.162 1.00 0.00 C ATOM 924 O HIS A 62 1.298 -1.981 0.727 1.00 0.00 O ATOM 925 CB HIS A 62 -1.967 -1.526 1.491 1.00 0.00 C ATOM 926 CG HIS A 62 -1.985 -2.123 0.104 1.00 0.00 C ATOM 927 ND1 HIS A 62 -2.557 -3.352 -0.175 1.00 0.00 N ATOM 928 CD2 HIS A 62 -1.497 -1.648 -1.078 1.00 0.00 C ATOM 929 CE1 HIS A 62 -2.413 -3.596 -1.470 1.00 0.00 C ATOM 930 NE2 HIS A 62 -1.755 -2.539 -2.027 1.00 0.00 N ATOM 0 H HIS A 62 -1.452 -0.153 3.486 1.00 0.00 H new ATOM 0 HA HIS A 62 -0.390 -2.525 2.478 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -2.648 -2.091 2.127 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -2.349 -0.506 1.441 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.987 -0.706 -1.218 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -2.756 -4.477 -1.992 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.503 -2.448 -3.011 1.00 0.00 H new ATOM 938 N ASP A 63 0.577 0.160 0.842 1.00 0.00 N ATOM 939 CA ASP A 63 1.581 0.664 -0.078 1.00 0.00 C ATOM 940 C ASP A 63 2.974 0.328 0.458 1.00 0.00 C ATOM 941 O ASP A 63 3.805 -0.222 -0.263 1.00 0.00 O ATOM 942 CB ASP A 63 1.484 2.185 -0.221 1.00 0.00 C ATOM 943 CG ASP A 63 1.668 2.714 -1.644 1.00 0.00 C ATOM 944 OD1 ASP A 63 2.078 1.903 -2.503 1.00 0.00 O ATOM 945 OD2 ASP A 63 1.395 3.918 -1.842 1.00 0.00 O ATOM 0 H ASP A 63 -0.063 0.867 1.204 1.00 0.00 H new ATOM 0 HA ASP A 63 1.411 0.199 -1.049 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.510 2.508 0.147 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.236 2.644 0.421 1.00 0.00 H new ATOM 950 N CYS A 64 3.186 0.674 1.720 1.00 0.00 N ATOM 951 CA CYS A 64 4.464 0.415 2.361 1.00 0.00 C ATOM 952 C CYS A 64 4.658 -1.099 2.454 1.00 0.00 C ATOM 953 O CYS A 64 5.771 -1.574 2.677 1.00 0.00 O ATOM 954 CB CYS A 64 4.555 1.087 3.733 1.00 0.00 C ATOM 955 SG CYS A 64 4.416 2.903 3.551 1.00 0.00 S ATOM 0 H CYS A 64 2.495 1.131 2.315 1.00 0.00 H new ATOM 0 HA CYS A 64 5.267 0.847 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.761 0.716 4.382 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.502 0.832 4.210 1.00 0.00 H new ATOM 0 HG CYS A 64 3.202 3.213 3.203 1.00 0.00 H new ATOM 961 N ASN A 65 3.558 -1.816 2.277 1.00 0.00 N ATOM 962 CA ASN A 65 3.593 -3.268 2.338 1.00 0.00 C ATOM 963 C ASN A 65 3.555 -3.714 3.801 1.00 0.00 C ATOM 964 O ASN A 65 4.568 -4.148 4.348 1.00 0.00 O ATOM 965 CB ASN A 65 4.876 -3.815 1.710 1.00 0.00 C ATOM 966 CG ASN A 65 4.641 -5.197 1.098 1.00 0.00 C ATOM 967 OD1 ASN A 65 3.583 -5.790 1.227 1.00 0.00 O ATOM 968 ND2 ASN A 65 5.685 -5.676 0.427 1.00 0.00 N ATOM 0 H ASN A 65 2.637 -1.419 2.091 1.00 0.00 H new ATOM 0 HA ASN A 65 2.732 -3.649 1.789 1.00 0.00 H new ATOM 0 HB2 ASN A 65 5.230 -3.128 0.941 1.00 0.00 H new ATOM 0 HB3 ASN A 65 5.658 -3.877 2.467 1.00 0.00 H new ATOM 0 HD21 ASN A 65 5.629 -6.592 -0.018 1.00 0.00 H new ATOM 0 HD22 ASN A 65 6.542 -5.127 0.357 1.00 0.00 H new ATOM 975 N GLY A 66 2.377 -3.591 4.394 1.00 0.00 N ATOM 976 CA GLY A 66 2.194 -3.976 5.783 1.00 0.00 C ATOM 977 C GLY A 66 3.347 -3.465 6.650 1.00 0.00 C ATOM 978 O GLY A 66 3.830 -4.177 7.529 1.00 0.00 O ATOM 0 H GLY A 66 1.539 -3.230 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.250 -3.576 6.154 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.131 -5.062 5.858 1.00 0.00 H new ATOM 982 N ASP A 67 3.754 -2.235 6.372 1.00 0.00 N ATOM 983 CA ASP A 67 4.840 -1.621 7.115 1.00 0.00 C ATOM 984 C ASP A 67 4.306 -0.411 7.885 1.00 0.00 C ATOM 985 O ASP A 67 3.981 0.615 7.288 1.00 0.00 O ATOM 986 CB ASP A 67 5.944 -1.133 6.175 1.00 0.00 C ATOM 987 CG ASP A 67 7.369 -1.307 6.705 1.00 0.00 C ATOM 988 OD1 ASP A 67 7.661 -0.700 7.758 1.00 0.00 O ATOM 989 OD2 ASP A 67 8.134 -2.043 6.045 1.00 0.00 O ATOM 0 H ASP A 67 3.351 -1.647 5.642 1.00 0.00 H new ATOM 0 HA ASP A 67 5.249 -2.369 7.794 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.857 -1.667 5.229 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.778 -0.077 5.962 1.00 0.00 H new ATOM 994 N VAL A 68 4.231 -0.571 9.198 1.00 0.00 N ATOM 995 CA VAL A 68 3.742 0.495 10.055 1.00 0.00 C ATOM 996 C VAL A 68 4.815 1.578 10.178 1.00 0.00 C ATOM 997 O VAL A 68 4.503 2.768 10.194 1.00 0.00 O ATOM 998 CB VAL A 68 3.312 -0.076 11.407 1.00 0.00 C ATOM 999 CG1 VAL A 68 3.402 0.986 12.505 1.00 0.00 C ATOM 1000 CG2 VAL A 68 1.902 -0.666 11.330 1.00 0.00 C ATOM 0 H VAL A 68 4.501 -1.423 9.689 1.00 0.00 H new ATOM 0 HA VAL A 68 2.859 0.961 9.618 1.00 0.00 H new ATOM 0 HB VAL A 68 3.999 -0.882 11.663 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.091 0.554 13.456 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.430 1.339 12.586 1.00 0.00 H new ATOM 0 HG13 VAL A 68 2.749 1.823 12.256 1.00 0.00 H new ATOM 0 HG21 VAL A 68 1.621 -1.065 12.305 1.00 0.00 H new ATOM 0 HG22 VAL A 68 1.197 0.113 11.040 1.00 0.00 H new ATOM 0 HG23 VAL A 68 1.883 -1.467 10.591 1.00 0.00 H new ATOM 1010 N ASN A 69 6.059 1.128 10.261 1.00 0.00 N ATOM 1011 CA ASN A 69 7.180 2.044 10.382 1.00 0.00 C ATOM 1012 C ASN A 69 7.272 2.900 9.117 1.00 0.00 C ATOM 1013 O ASN A 69 7.065 4.111 9.167 1.00 0.00 O ATOM 1014 CB ASN A 69 8.499 1.283 10.535 1.00 0.00 C ATOM 1015 CG ASN A 69 8.322 0.055 11.431 1.00 0.00 C ATOM 1016 OD1 ASN A 69 7.764 0.120 12.514 1.00 0.00 O ATOM 1017 ND2 ASN A 69 8.828 -1.064 10.920 1.00 0.00 N ATOM 0 H ASN A 69 6.315 0.141 10.247 1.00 0.00 H new ATOM 0 HA ASN A 69 7.016 2.663 11.264 1.00 0.00 H new ATOM 0 HB2 ASN A 69 8.860 0.973 9.554 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.256 1.942 10.960 1.00 0.00 H new ATOM 0 HD21 ASN A 69 8.761 -1.938 11.441 1.00 0.00 H new ATOM 0 HD22 ASN A 69 9.283 -1.048 10.007 1.00 0.00 H new ATOM 1024 N ARG A 70 7.584 2.236 8.013 1.00 0.00 N ATOM 1025 CA ARG A 70 7.706 2.921 6.738 1.00 0.00 C ATOM 1026 C ARG A 70 6.477 3.797 6.485 1.00 0.00 C ATOM 1027 O ARG A 70 6.585 4.869 5.892 1.00 0.00 O ATOM 1028 CB ARG A 70 7.857 1.923 5.588 1.00 0.00 C ATOM 1029 CG ARG A 70 9.322 1.791 5.165 1.00 0.00 C ATOM 1030 CD ARG A 70 9.449 0.978 3.876 1.00 0.00 C ATOM 1031 NE ARG A 70 10.698 0.183 3.900 1.00 0.00 N ATOM 1032 CZ ARG A 70 11.209 -0.445 2.833 1.00 0.00 C ATOM 1033 NH1 ARG A 70 10.583 -0.375 1.650 1.00 0.00 N ATOM 1034 NH2 ARG A 70 12.347 -1.143 2.948 1.00 0.00 N ATOM 0 H ARG A 70 7.756 1.231 7.976 1.00 0.00 H new ATOM 0 HA ARG A 70 8.598 3.545 6.782 1.00 0.00 H new ATOM 0 HB2 ARG A 70 7.474 0.949 5.894 1.00 0.00 H new ATOM 0 HB3 ARG A 70 7.257 2.249 4.738 1.00 0.00 H new ATOM 0 HG2 ARG A 70 9.753 2.782 5.018 1.00 0.00 H new ATOM 0 HG3 ARG A 70 9.892 1.310 5.960 1.00 0.00 H new ATOM 0 HD2 ARG A 70 8.589 0.317 3.767 1.00 0.00 H new ATOM 0 HD3 ARG A 70 9.449 1.645 3.014 1.00 0.00 H new ATOM 0 HE ARG A 70 11.201 0.109 4.784 1.00 0.00 H new ATOM 0 HH11 ARG A 70 9.717 0.157 1.562 1.00 0.00 H new ATOM 0 HH12 ARG A 70 10.973 -0.853 0.838 1.00 0.00 H new ATOM 0 HH21 ARG A 70 12.824 -1.196 3.848 1.00 0.00 H new ATOM 0 HH22 ARG A 70 12.736 -1.621 2.136 1.00 0.00 H new ATOM 1048 N ALA A 71 5.336 3.307 6.949 1.00 0.00 N ATOM 1049 CA ALA A 71 4.088 4.031 6.780 1.00 0.00 C ATOM 1050 C ALA A 71 4.153 5.341 7.569 1.00 0.00 C ATOM 1051 O ALA A 71 4.003 6.421 6.999 1.00 0.00 O ATOM 1052 CB ALA A 71 2.920 3.145 7.218 1.00 0.00 C ATOM 0 H ALA A 71 5.250 2.418 7.441 1.00 0.00 H new ATOM 0 HA ALA A 71 3.930 4.284 5.732 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.984 3.688 7.091 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.900 2.241 6.609 1.00 0.00 H new ATOM 0 HB3 ALA A 71 3.043 2.873 8.266 1.00 0.00 H new ATOM 1058 N ILE A 72 4.376 5.202 8.867 1.00 0.00 N ATOM 1059 CA ILE A 72 4.463 6.361 9.739 1.00 0.00 C ATOM 1060 C ILE A 72 5.236 7.473 9.027 1.00 0.00 C ATOM 1061 O ILE A 72 4.891 8.648 9.146 1.00 0.00 O ATOM 1062 CB ILE A 72 5.058 5.969 11.094 1.00 0.00 C ATOM 1063 CG1 ILE A 72 4.064 5.140 11.910 1.00 0.00 C ATOM 1064 CG2 ILE A 72 5.539 7.204 11.859 1.00 0.00 C ATOM 1065 CD1 ILE A 72 4.790 4.103 12.768 1.00 0.00 C ATOM 0 H ILE A 72 4.499 4.305 9.336 1.00 0.00 H new ATOM 0 HA ILE A 72 3.468 6.751 9.954 1.00 0.00 H new ATOM 0 HB ILE A 72 5.931 5.341 10.915 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.475 5.798 12.549 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.366 4.638 11.239 1.00 0.00 H new ATOM 0 HG21 ILE A 72 5.957 6.898 12.818 1.00 0.00 H new ATOM 0 HG22 ILE A 72 6.304 7.718 11.277 1.00 0.00 H new ATOM 0 HG23 ILE A 72 4.699 7.877 12.028 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.061 3.527 13.338 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.359 3.432 12.124 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.469 4.609 13.454 1.00 0.00 H new ATOM 1077 N ASN A 73 6.267 7.064 8.303 1.00 0.00 N ATOM 1078 CA ASN A 73 7.091 8.011 7.572 1.00 0.00 C ATOM 1079 C ASN A 73 6.243 8.696 6.498 1.00 0.00 C ATOM 1080 O ASN A 73 6.213 9.923 6.414 1.00 0.00 O ATOM 1081 CB ASN A 73 8.256 7.305 6.875 1.00 0.00 C ATOM 1082 CG ASN A 73 9.584 7.633 7.560 1.00 0.00 C ATOM 1083 OD1 ASN A 73 10.229 8.628 7.275 1.00 0.00 O ATOM 1084 ND2 ASN A 73 9.955 6.742 8.475 1.00 0.00 N ATOM 0 H ASN A 73 6.551 6.089 8.207 1.00 0.00 H new ATOM 0 HA ASN A 73 7.483 8.736 8.285 1.00 0.00 H new ATOM 0 HB2 ASN A 73 8.093 6.227 6.887 1.00 0.00 H new ATOM 0 HB3 ASN A 73 8.297 7.609 5.829 1.00 0.00 H new ATOM 0 HD21 ASN A 73 10.828 6.870 8.987 1.00 0.00 H new ATOM 0 HD22 ASN A 73 9.367 5.930 8.664 1.00 0.00 H new ATOM 1091 N VAL A 74 5.574 7.873 5.704 1.00 0.00 N ATOM 1092 CA VAL A 74 4.728 8.384 4.639 1.00 0.00 C ATOM 1093 C VAL A 74 3.537 9.124 5.250 1.00 0.00 C ATOM 1094 O VAL A 74 3.312 10.297 4.954 1.00 0.00 O ATOM 1095 CB VAL A 74 4.310 7.242 3.710 1.00 0.00 C ATOM 1096 CG1 VAL A 74 3.521 7.773 2.510 1.00 0.00 C ATOM 1097 CG2 VAL A 74 5.525 6.434 3.252 1.00 0.00 C ATOM 0 H VAL A 74 5.601 6.856 5.777 1.00 0.00 H new ATOM 0 HA VAL A 74 5.276 9.100 4.026 1.00 0.00 H new ATOM 0 HB VAL A 74 3.657 6.575 4.273 1.00 0.00 H new ATOM 0 HG11 VAL A 74 3.236 6.942 1.865 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.625 8.284 2.861 1.00 0.00 H new ATOM 0 HG13 VAL A 74 4.140 8.472 1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 74 5.199 5.629 2.593 1.00 0.00 H new ATOM 0 HG22 VAL A 74 6.214 7.086 2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 74 6.029 6.010 4.121 1.00 0.00 H new ATOM 1107 N LEU A 75 2.805 8.409 6.092 1.00 0.00 N ATOM 1108 CA LEU A 75 1.643 8.983 6.748 1.00 0.00 C ATOM 1109 C LEU A 75 2.003 10.365 7.297 1.00 0.00 C ATOM 1110 O LEU A 75 1.379 11.362 6.938 1.00 0.00 O ATOM 1111 CB LEU A 75 1.097 8.024 7.807 1.00 0.00 C ATOM 1112 CG LEU A 75 0.015 7.050 7.336 1.00 0.00 C ATOM 1113 CD1 LEU A 75 -0.162 5.903 8.333 1.00 0.00 C ATOM 1114 CD2 LEU A 75 -1.301 7.781 7.063 1.00 0.00 C ATOM 0 H LEU A 75 2.995 7.437 6.335 1.00 0.00 H new ATOM 0 HA LEU A 75 0.833 9.125 6.032 1.00 0.00 H new ATOM 0 HB2 LEU A 75 1.929 7.445 8.208 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.693 8.614 8.630 1.00 0.00 H new ATOM 0 HG LEU A 75 0.339 6.610 6.393 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.937 5.225 7.974 1.00 0.00 H new ATOM 0 HD12 LEU A 75 0.778 5.360 8.433 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.453 6.306 9.303 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -2.052 7.065 6.730 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.643 8.268 7.976 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -1.146 8.532 6.288 1.00 0.00 H new ATOM 1126 N LEU A 76 3.010 10.380 8.158 1.00 0.00 N ATOM 1127 CA LEU A 76 3.461 11.623 8.760 1.00 0.00 C ATOM 1128 C LEU A 76 3.616 12.686 7.671 1.00 0.00 C ATOM 1129 O LEU A 76 2.939 13.713 7.700 1.00 0.00 O ATOM 1130 CB LEU A 76 4.733 11.392 9.578 1.00 0.00 C ATOM 1131 CG LEU A 76 4.541 10.723 10.941 1.00 0.00 C ATOM 1132 CD1 LEU A 76 5.884 10.285 11.531 1.00 0.00 C ATOM 1133 CD2 LEU A 76 3.767 11.635 11.895 1.00 0.00 C ATOM 0 H LEU A 76 3.526 9.551 8.453 1.00 0.00 H new ATOM 0 HA LEU A 76 2.718 11.995 9.466 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.415 10.780 8.988 1.00 0.00 H new ATOM 0 HB3 LEU A 76 5.221 12.354 9.733 1.00 0.00 H new ATOM 0 HG LEU A 76 3.943 9.823 10.798 1.00 0.00 H new ATOM 0 HD11 LEU A 76 5.719 9.813 12.499 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.363 9.574 10.857 1.00 0.00 H new ATOM 0 HD13 LEU A 76 6.527 11.156 11.657 1.00 0.00 H new ATOM 0 HD21 LEU A 76 3.644 11.136 12.856 1.00 0.00 H new ATOM 0 HD22 LEU A 76 4.318 12.565 12.037 1.00 0.00 H new ATOM 0 HD23 LEU A 76 2.787 11.855 11.473 1.00 0.00 H new