USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0231 X(o=-0.023,f=0) USER MOD Single : A 50 THR OG1 : rot -80:sc= 1.04! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 54 GLN : amide:sc= -4.32! C(o=-4.3!,f=-5.2!) USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-0.32) USER MOD Single : A 64 CYS SG : rot -50:sc= -4.57! USER MOD Single : A 65 ASN : amide:sc= -2.59! C(o=-2.6!,f=-3!) USER MOD Single : A 69 ASN : amide:sc= -0.314 X(o=-0.31,f=-0.16) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 527 N ALA A 37 -5.831 -9.971 10.009 1.00 0.00 N ATOM 528 CA ALA A 37 -5.688 -9.516 11.381 1.00 0.00 C ATOM 529 C ALA A 37 -4.354 -8.781 11.533 1.00 0.00 C ATOM 530 O ALA A 37 -4.310 -7.669 12.058 1.00 0.00 O ATOM 531 CB ALA A 37 -5.807 -10.709 12.331 1.00 0.00 C ATOM 0 HA ALA A 37 -6.483 -8.815 11.637 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.700 -10.367 13.360 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.782 -11.179 12.205 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.024 -11.433 12.106 1.00 0.00 H new ATOM 537 N ASP A 38 -3.300 -9.432 11.065 1.00 0.00 N ATOM 538 CA ASP A 38 -1.969 -8.854 11.142 1.00 0.00 C ATOM 539 C ASP A 38 -2.015 -7.408 10.645 1.00 0.00 C ATOM 540 O ASP A 38 -1.790 -6.475 11.415 1.00 0.00 O ATOM 541 CB ASP A 38 -0.982 -9.625 10.263 1.00 0.00 C ATOM 542 CG ASP A 38 -0.939 -11.134 10.508 1.00 0.00 C ATOM 543 OD1 ASP A 38 -1.482 -11.555 11.552 1.00 0.00 O ATOM 544 OD2 ASP A 38 -0.365 -11.833 9.645 1.00 0.00 O ATOM 0 H ASP A 38 -3.340 -10.354 10.631 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.641 -8.902 12.180 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.236 -9.449 9.218 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.017 -9.218 10.421 1.00 0.00 H new ATOM 549 N PHE A 39 -2.309 -7.266 9.361 1.00 0.00 N ATOM 550 CA PHE A 39 -2.389 -5.949 8.752 1.00 0.00 C ATOM 551 C PHE A 39 -3.384 -5.059 9.499 1.00 0.00 C ATOM 552 O PHE A 39 -3.113 -3.883 9.737 1.00 0.00 O ATOM 553 CB PHE A 39 -2.878 -6.149 7.317 1.00 0.00 C ATOM 554 CG PHE A 39 -3.077 -4.846 6.540 1.00 0.00 C ATOM 555 CD1 PHE A 39 -2.093 -3.907 6.524 1.00 0.00 C ATOM 556 CD2 PHE A 39 -4.237 -4.626 5.866 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.277 -2.698 5.803 1.00 0.00 C ATOM 558 CE2 PHE A 39 -4.421 -3.416 5.145 1.00 0.00 C ATOM 559 CZ PHE A 39 -3.437 -2.478 5.129 1.00 0.00 C ATOM 0 H PHE A 39 -2.495 -8.042 8.725 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.414 -5.464 8.785 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.161 -6.772 6.783 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.821 -6.695 7.338 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -1.172 -4.081 7.060 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.019 -5.371 5.879 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.495 -1.953 5.790 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -5.342 -3.241 4.610 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.577 -1.558 4.581 1.00 0.00 H new ATOM 569 N GLU A 40 -4.515 -5.654 9.848 1.00 0.00 N ATOM 570 CA GLU A 40 -5.552 -4.930 10.563 1.00 0.00 C ATOM 571 C GLU A 40 -4.989 -4.331 11.853 1.00 0.00 C ATOM 572 O GLU A 40 -5.069 -3.123 12.067 1.00 0.00 O ATOM 573 CB GLU A 40 -6.751 -5.835 10.856 1.00 0.00 C ATOM 574 CG GLU A 40 -7.740 -5.830 9.689 1.00 0.00 C ATOM 575 CD GLU A 40 -9.065 -6.480 10.091 1.00 0.00 C ATOM 576 OE1 GLU A 40 -9.728 -5.911 10.985 1.00 0.00 O ATOM 577 OE2 GLU A 40 -9.386 -7.531 9.495 1.00 0.00 O ATOM 0 H GLU A 40 -4.736 -6.630 9.649 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.901 -4.115 9.929 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.407 -6.852 11.041 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.252 -5.498 11.763 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.918 -4.805 9.363 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.311 -6.365 8.842 1.00 0.00 H new ATOM 584 N GLU A 41 -4.432 -5.205 12.679 1.00 0.00 N ATOM 585 CA GLU A 41 -3.855 -4.778 13.942 1.00 0.00 C ATOM 586 C GLU A 41 -2.809 -3.686 13.706 1.00 0.00 C ATOM 587 O GLU A 41 -2.595 -2.831 14.564 1.00 0.00 O ATOM 588 CB GLU A 41 -3.250 -5.963 14.697 1.00 0.00 C ATOM 589 CG GLU A 41 -4.040 -6.262 15.972 1.00 0.00 C ATOM 590 CD GLU A 41 -3.356 -5.653 17.198 1.00 0.00 C ATOM 591 OE1 GLU A 41 -2.107 -5.609 17.186 1.00 0.00 O ATOM 592 OE2 GLU A 41 -4.097 -5.245 18.118 1.00 0.00 O ATOM 0 H GLU A 41 -4.368 -6.207 12.498 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.651 -4.364 14.561 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.244 -6.843 14.054 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.212 -5.746 14.950 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.050 -5.863 15.880 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.133 -7.340 16.102 1.00 0.00 H new ATOM 599 N LYS A 42 -2.185 -3.751 12.539 1.00 0.00 N ATOM 600 CA LYS A 42 -1.167 -2.779 12.179 1.00 0.00 C ATOM 601 C LYS A 42 -1.842 -1.470 11.766 1.00 0.00 C ATOM 602 O LYS A 42 -1.600 -0.425 12.370 1.00 0.00 O ATOM 603 CB LYS A 42 -0.232 -3.352 11.113 1.00 0.00 C ATOM 604 CG LYS A 42 0.692 -4.416 11.708 1.00 0.00 C ATOM 605 CD LYS A 42 1.889 -4.679 10.791 1.00 0.00 C ATOM 606 CE LYS A 42 2.754 -5.819 11.332 1.00 0.00 C ATOM 607 NZ LYS A 42 4.100 -5.784 10.717 1.00 0.00 N ATOM 0 H LYS A 42 -2.365 -4.462 11.830 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.534 -2.555 13.037 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.820 -3.787 10.305 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.364 -2.550 10.678 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.044 -4.091 12.687 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.136 -5.341 11.861 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.537 -4.928 9.790 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.489 -3.773 10.701 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.840 -5.736 12.415 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.277 -6.776 11.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.675 -6.564 11.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.013 -5.886 9.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.559 -4.877 10.938 1.00 0.00 H new ATOM 621 N VAL A 43 -2.674 -1.568 10.740 1.00 0.00 N ATOM 622 CA VAL A 43 -3.385 -0.404 10.239 1.00 0.00 C ATOM 623 C VAL A 43 -3.950 0.390 11.419 1.00 0.00 C ATOM 624 O VAL A 43 -3.902 1.619 11.424 1.00 0.00 O ATOM 625 CB VAL A 43 -4.461 -0.837 9.241 1.00 0.00 C ATOM 626 CG1 VAL A 43 -5.333 0.349 8.826 1.00 0.00 C ATOM 627 CG2 VAL A 43 -3.834 -1.511 8.019 1.00 0.00 C ATOM 0 H VAL A 43 -2.872 -2.436 10.242 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.705 0.255 9.699 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.102 -1.567 9.735 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.089 0.014 8.116 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.821 0.767 9.706 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.711 1.112 8.359 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.620 -1.809 7.325 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.159 -0.812 7.524 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.276 -2.392 8.336 1.00 0.00 H new ATOM 637 N LYS A 44 -4.471 -0.345 12.390 1.00 0.00 N ATOM 638 CA LYS A 44 -5.044 0.275 13.573 1.00 0.00 C ATOM 639 C LYS A 44 -3.923 0.884 14.418 1.00 0.00 C ATOM 640 O LYS A 44 -4.085 1.965 14.983 1.00 0.00 O ATOM 641 CB LYS A 44 -5.914 -0.726 14.335 1.00 0.00 C ATOM 642 CG LYS A 44 -5.778 -0.532 15.846 1.00 0.00 C ATOM 643 CD LYS A 44 -6.591 -1.580 16.609 1.00 0.00 C ATOM 644 CE LYS A 44 -6.145 -1.662 18.071 1.00 0.00 C ATOM 645 NZ LYS A 44 -6.854 -2.759 18.768 1.00 0.00 N ATOM 0 H LYS A 44 -4.509 -1.364 12.382 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.710 1.090 13.291 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -6.957 -0.604 14.042 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.624 -1.742 14.068 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.729 -0.602 16.132 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.117 0.467 16.120 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.651 -1.329 16.562 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.473 -2.554 16.134 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.069 -1.827 18.120 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.345 -0.715 18.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.540 -2.801 19.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.879 -2.585 18.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.642 -3.663 18.299 1.00 0.00 H new ATOM 659 N GLN A 45 -2.813 0.164 14.478 1.00 0.00 N ATOM 660 CA GLN A 45 -1.666 0.620 15.244 1.00 0.00 C ATOM 661 C GLN A 45 -1.168 1.964 14.707 1.00 0.00 C ATOM 662 O GLN A 45 -0.663 2.790 15.465 1.00 0.00 O ATOM 663 CB GLN A 45 -0.547 -0.424 15.231 1.00 0.00 C ATOM 664 CG GLN A 45 -0.436 -1.126 16.586 1.00 0.00 C ATOM 665 CD GLN A 45 0.919 -0.846 17.238 1.00 0.00 C ATOM 666 OE1 GLN A 45 1.887 -1.565 17.052 1.00 0.00 O ATOM 667 NE2 GLN A 45 0.934 0.236 18.012 1.00 0.00 N ATOM 0 H GLN A 45 -2.683 -0.732 14.009 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.978 0.758 16.279 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.741 -1.160 14.451 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.401 0.056 14.988 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.237 -0.786 17.243 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.566 -2.200 16.455 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.088 0.794 18.125 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.792 0.507 18.493 1.00 0.00 H new ATOM 676 N LEU A 46 -1.329 2.140 13.404 1.00 0.00 N ATOM 677 CA LEU A 46 -0.902 3.369 12.756 1.00 0.00 C ATOM 678 C LEU A 46 -1.763 4.530 13.259 1.00 0.00 C ATOM 679 O LEU A 46 -1.281 5.654 13.388 1.00 0.00 O ATOM 680 CB LEU A 46 -0.917 3.206 11.235 1.00 0.00 C ATOM 681 CG LEU A 46 0.398 2.753 10.597 1.00 0.00 C ATOM 682 CD1 LEU A 46 0.200 2.407 9.120 1.00 0.00 C ATOM 683 CD2 LEU A 46 1.495 3.801 10.798 1.00 0.00 C ATOM 0 H LEU A 46 -1.749 1.452 12.779 1.00 0.00 H new ATOM 0 HA LEU A 46 0.131 3.600 13.018 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.692 2.485 10.974 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.205 4.158 10.790 1.00 0.00 H new ATOM 0 HG LEU A 46 0.726 1.843 11.100 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.150 2.088 8.691 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.528 1.601 9.030 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.163 3.285 8.586 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.419 3.454 10.335 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.189 4.741 10.338 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.659 3.956 11.864 1.00 0.00 H new ATOM 695 N ILE A 47 -3.022 4.218 13.528 1.00 0.00 N ATOM 696 CA ILE A 47 -3.955 5.221 14.013 1.00 0.00 C ATOM 697 C ILE A 47 -3.492 5.722 15.383 1.00 0.00 C ATOM 698 O ILE A 47 -3.227 6.910 15.556 1.00 0.00 O ATOM 699 CB ILE A 47 -5.383 4.672 14.010 1.00 0.00 C ATOM 700 CG1 ILE A 47 -5.783 4.195 12.612 1.00 0.00 C ATOM 701 CG2 ILE A 47 -6.367 5.701 14.569 1.00 0.00 C ATOM 702 CD1 ILE A 47 -6.846 3.097 12.691 1.00 0.00 C ATOM 0 H ILE A 47 -3.418 3.284 13.419 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.968 6.082 13.345 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.418 3.804 14.668 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.165 5.035 12.033 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.905 3.819 12.087 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.375 5.286 14.556 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -6.091 5.950 15.594 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.338 6.602 13.957 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.113 2.776 11.684 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.452 2.249 13.250 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.732 3.484 13.195 1.00 0.00 H new ATOM 714 N ASP A 48 -3.407 4.789 16.320 1.00 0.00 N ATOM 715 CA ASP A 48 -2.981 5.121 17.669 1.00 0.00 C ATOM 716 C ASP A 48 -1.609 5.797 17.614 1.00 0.00 C ATOM 717 O ASP A 48 -1.320 6.690 18.409 1.00 0.00 O ATOM 718 CB ASP A 48 -2.854 3.864 18.532 1.00 0.00 C ATOM 719 CG ASP A 48 -3.547 3.941 19.893 1.00 0.00 C ATOM 720 OD1 ASP A 48 -4.657 4.515 19.933 1.00 0.00 O ATOM 721 OD2 ASP A 48 -2.952 3.424 20.863 1.00 0.00 O ATOM 0 H ASP A 48 -3.626 3.804 16.172 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.729 5.784 18.105 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.265 3.019 17.979 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.796 3.656 18.691 1.00 0.00 H new ATOM 726 N ILE A 49 -0.800 5.345 16.667 1.00 0.00 N ATOM 727 CA ILE A 49 0.534 5.895 16.497 1.00 0.00 C ATOM 728 C ILE A 49 0.429 7.306 15.913 1.00 0.00 C ATOM 729 O ILE A 49 0.712 8.288 16.598 1.00 0.00 O ATOM 730 CB ILE A 49 1.402 4.949 15.666 1.00 0.00 C ATOM 731 CG1 ILE A 49 1.685 3.652 16.429 1.00 0.00 C ATOM 732 CG2 ILE A 49 2.690 5.640 15.215 1.00 0.00 C ATOM 733 CD1 ILE A 49 1.913 2.487 15.463 1.00 0.00 C ATOM 0 H ILE A 49 -1.043 4.604 16.009 1.00 0.00 H new ATOM 0 HA ILE A 49 1.034 5.985 17.461 1.00 0.00 H new ATOM 0 HB ILE A 49 0.849 4.680 14.766 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.563 3.782 17.062 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.848 3.424 17.089 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.289 4.945 14.626 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.442 6.511 14.608 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.258 5.957 16.089 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.112 1.578 16.030 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.024 2.344 14.849 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.766 2.708 14.821 1.00 0.00 H new ATOM 745 N THR A 50 0.023 7.361 14.654 1.00 0.00 N ATOM 746 CA THR A 50 -0.123 8.635 13.970 1.00 0.00 C ATOM 747 C THR A 50 -1.427 9.318 14.386 1.00 0.00 C ATOM 748 O THR A 50 -1.407 10.330 15.085 1.00 0.00 O ATOM 749 CB THR A 50 -0.025 8.377 12.465 1.00 0.00 C ATOM 750 OG1 THR A 50 -1.236 7.694 12.150 1.00 0.00 O ATOM 751 CG2 THR A 50 1.073 7.372 12.113 1.00 0.00 C ATOM 0 H THR A 50 -0.210 6.544 14.089 1.00 0.00 H new ATOM 0 HA THR A 50 0.672 9.327 14.248 1.00 0.00 H new ATOM 0 HB THR A 50 0.165 9.317 11.948 1.00 0.00 H new ATOM 0 HG1 THR A 50 -1.150 6.748 12.390 1.00 0.00 H new ATOM 0 HG21 THR A 50 1.099 7.225 11.033 1.00 0.00 H new ATOM 0 HG22 THR A 50 2.037 7.753 12.451 1.00 0.00 H new ATOM 0 HG23 THR A 50 0.866 6.421 12.603 1.00 0.00 H new ATOM 759 N GLY A 51 -2.531 8.737 13.939 1.00 0.00 N ATOM 760 CA GLY A 51 -3.842 9.277 14.256 1.00 0.00 C ATOM 761 C GLY A 51 -4.538 9.801 12.998 1.00 0.00 C ATOM 762 O GLY A 51 -5.482 10.585 13.088 1.00 0.00 O ATOM 0 H GLY A 51 -2.544 7.898 13.360 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.455 8.504 14.720 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.741 10.083 14.983 1.00 0.00 H new ATOM 766 N LYS A 52 -4.044 9.349 11.855 1.00 0.00 N ATOM 767 CA LYS A 52 -4.607 9.762 10.581 1.00 0.00 C ATOM 768 C LYS A 52 -5.816 8.884 10.253 1.00 0.00 C ATOM 769 O LYS A 52 -6.181 8.007 11.034 1.00 0.00 O ATOM 770 CB LYS A 52 -3.531 9.759 9.494 1.00 0.00 C ATOM 771 CG LYS A 52 -2.306 10.564 9.932 1.00 0.00 C ATOM 772 CD LYS A 52 -2.446 12.035 9.537 1.00 0.00 C ATOM 773 CE LYS A 52 -1.088 12.636 9.170 1.00 0.00 C ATOM 774 NZ LYS A 52 -1.252 13.720 8.176 1.00 0.00 N ATOM 0 H LYS A 52 -3.260 8.701 11.785 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.966 10.790 10.639 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.236 8.733 9.272 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -3.937 10.180 8.574 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.181 10.484 11.012 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.409 10.145 9.476 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.128 12.125 8.691 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.885 12.596 10.362 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.602 13.026 10.065 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.437 11.860 8.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.321 14.117 7.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.696 13.338 7.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.855 14.468 8.574 1.00 0.00 H new ATOM 788 N ASN A 53 -6.404 9.150 9.095 1.00 0.00 N ATOM 789 CA ASN A 53 -7.564 8.394 8.654 1.00 0.00 C ATOM 790 C ASN A 53 -7.153 6.945 8.390 1.00 0.00 C ATOM 791 O ASN A 53 -6.366 6.674 7.484 1.00 0.00 O ATOM 792 CB ASN A 53 -8.133 8.968 7.355 1.00 0.00 C ATOM 793 CG ASN A 53 -8.536 10.433 7.533 1.00 0.00 C ATOM 794 OD1 ASN A 53 -8.754 10.915 8.633 1.00 0.00 O ATOM 795 ND2 ASN A 53 -8.624 11.113 6.393 1.00 0.00 N ATOM 0 H ASN A 53 -6.099 9.878 8.449 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.321 8.451 9.436 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.391 8.885 6.561 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -8.999 8.384 7.044 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.887 12.098 6.406 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.428 10.649 5.506 1.00 0.00 H new ATOM 802 N GLN A 54 -7.703 6.051 9.199 1.00 0.00 N ATOM 803 CA GLN A 54 -7.403 4.635 9.064 1.00 0.00 C ATOM 804 C GLN A 54 -7.292 4.254 7.586 1.00 0.00 C ATOM 805 O GLN A 54 -6.254 3.766 7.144 1.00 0.00 O ATOM 806 CB GLN A 54 -8.457 3.782 9.773 1.00 0.00 C ATOM 807 CG GLN A 54 -8.018 2.318 9.846 1.00 0.00 C ATOM 808 CD GLN A 54 -8.710 1.596 11.004 1.00 0.00 C ATOM 809 OE1 GLN A 54 -9.653 2.088 11.602 1.00 0.00 O ATOM 810 NE2 GLN A 54 -8.192 0.404 11.285 1.00 0.00 N ATOM 0 H GLN A 54 -8.354 6.279 9.950 1.00 0.00 H new ATOM 0 HA GLN A 54 -6.443 4.439 9.542 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -8.624 4.166 10.779 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -9.406 3.855 9.242 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -8.254 1.817 8.907 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -6.937 2.265 9.973 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -7.402 0.051 10.745 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -8.585 -0.157 12.041 1.00 0.00 H new ATOM 819 N ASP A 55 -8.377 4.492 6.864 1.00 0.00 N ATOM 820 CA ASP A 55 -8.415 4.180 5.445 1.00 0.00 C ATOM 821 C ASP A 55 -7.076 4.559 4.809 1.00 0.00 C ATOM 822 O ASP A 55 -6.468 3.752 4.107 1.00 0.00 O ATOM 823 CB ASP A 55 -9.516 4.970 4.737 1.00 0.00 C ATOM 824 CG ASP A 55 -9.919 6.276 5.424 1.00 0.00 C ATOM 825 OD1 ASP A 55 -10.440 6.185 6.556 1.00 0.00 O ATOM 826 OD2 ASP A 55 -9.697 7.337 4.801 1.00 0.00 O ATOM 0 H ASP A 55 -9.236 4.897 7.235 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.612 3.113 5.339 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.185 5.197 3.724 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.398 4.336 4.649 1.00 0.00 H new ATOM 831 N GLU A 56 -6.657 5.787 5.076 1.00 0.00 N ATOM 832 CA GLU A 56 -5.401 6.283 4.538 1.00 0.00 C ATOM 833 C GLU A 56 -4.237 5.416 5.022 1.00 0.00 C ATOM 834 O GLU A 56 -3.334 5.096 4.251 1.00 0.00 O ATOM 835 CB GLU A 56 -5.186 7.750 4.913 1.00 0.00 C ATOM 836 CG GLU A 56 -6.204 8.651 4.212 1.00 0.00 C ATOM 837 CD GLU A 56 -5.643 9.192 2.895 1.00 0.00 C ATOM 838 OE1 GLU A 56 -5.705 8.439 1.900 1.00 0.00 O ATOM 839 OE2 GLU A 56 -5.165 10.347 2.914 1.00 0.00 O ATOM 0 H GLU A 56 -7.165 6.454 5.658 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.445 6.223 3.451 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.273 7.869 5.993 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.176 8.055 4.639 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.119 8.090 4.019 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.471 9.481 4.866 1.00 0.00 H new ATOM 846 N CYS A 57 -4.296 5.060 6.297 1.00 0.00 N ATOM 847 CA CYS A 57 -3.258 4.237 6.893 1.00 0.00 C ATOM 848 C CYS A 57 -3.161 2.935 6.096 1.00 0.00 C ATOM 849 O CYS A 57 -2.066 2.423 5.867 1.00 0.00 O ATOM 850 CB CYS A 57 -3.523 3.979 8.378 1.00 0.00 C ATOM 851 SG CYS A 57 -3.397 5.544 9.318 1.00 0.00 S ATOM 0 H CYS A 57 -5.047 5.327 6.934 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.304 4.762 6.848 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.515 3.546 8.509 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.805 3.255 8.763 1.00 0.00 H new ATOM 0 HG CYS A 57 -3.626 5.314 10.577 1.00 0.00 H new ATOM 857 N VAL A 58 -4.321 2.436 5.696 1.00 0.00 N ATOM 858 CA VAL A 58 -4.380 1.203 4.929 1.00 0.00 C ATOM 859 C VAL A 58 -3.662 1.403 3.593 1.00 0.00 C ATOM 860 O VAL A 58 -3.060 0.471 3.062 1.00 0.00 O ATOM 861 CB VAL A 58 -5.835 0.758 4.764 1.00 0.00 C ATOM 862 CG1 VAL A 58 -5.925 -0.536 3.953 1.00 0.00 C ATOM 863 CG2 VAL A 58 -6.518 0.602 6.125 1.00 0.00 C ATOM 0 H VAL A 58 -5.227 2.863 5.888 1.00 0.00 H new ATOM 0 HA VAL A 58 -3.866 0.400 5.458 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.362 1.536 4.212 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -6.970 -0.830 3.851 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.495 -0.376 2.964 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.375 -1.325 4.465 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.551 0.285 5.980 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.988 -0.147 6.714 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.502 1.556 6.652 1.00 0.00 H new ATOM 873 N ILE A 59 -3.748 2.625 3.088 1.00 0.00 N ATOM 874 CA ILE A 59 -3.113 2.959 1.825 1.00 0.00 C ATOM 875 C ILE A 59 -1.606 3.107 2.039 1.00 0.00 C ATOM 876 O ILE A 59 -0.814 2.409 1.408 1.00 0.00 O ATOM 877 CB ILE A 59 -3.771 4.194 1.205 1.00 0.00 C ATOM 878 CG1 ILE A 59 -5.253 3.942 0.921 1.00 0.00 C ATOM 879 CG2 ILE A 59 -3.016 4.647 -0.046 1.00 0.00 C ATOM 880 CD1 ILE A 59 -6.057 5.240 1.009 1.00 0.00 C ATOM 0 H ILE A 59 -4.248 3.396 3.531 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.254 2.154 1.103 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.716 5.009 1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.368 3.506 -0.071 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.646 3.218 1.635 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.504 5.526 -0.467 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.988 4.895 0.219 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.017 3.844 -0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.107 5.032 0.803 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.960 5.661 2.010 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.678 5.953 0.277 1.00 0.00 H new ATOM 892 N ALA A 60 -1.255 4.021 2.932 1.00 0.00 N ATOM 893 CA ALA A 60 0.144 4.270 3.238 1.00 0.00 C ATOM 894 C ALA A 60 0.824 2.949 3.605 1.00 0.00 C ATOM 895 O ALA A 60 1.875 2.616 3.060 1.00 0.00 O ATOM 896 CB ALA A 60 0.245 5.308 4.357 1.00 0.00 C ATOM 0 H ALA A 60 -1.915 4.598 3.453 1.00 0.00 H new ATOM 0 HA ALA A 60 0.661 4.677 2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.294 5.495 4.586 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.227 6.236 4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.260 4.933 5.247 1.00 0.00 H new ATOM 902 N LEU A 61 0.196 2.233 4.526 1.00 0.00 N ATOM 903 CA LEU A 61 0.728 0.956 4.971 1.00 0.00 C ATOM 904 C LEU A 61 0.965 0.056 3.757 1.00 0.00 C ATOM 905 O LEU A 61 2.106 -0.276 3.440 1.00 0.00 O ATOM 906 CB LEU A 61 -0.187 0.335 6.029 1.00 0.00 C ATOM 907 CG LEU A 61 0.399 -0.838 6.817 1.00 0.00 C ATOM 908 CD1 LEU A 61 1.822 -0.527 7.286 1.00 0.00 C ATOM 909 CD2 LEU A 61 -0.515 -1.229 7.980 1.00 0.00 C ATOM 0 H LEU A 61 -0.676 2.513 4.976 1.00 0.00 H new ATOM 0 HA LEU A 61 1.693 1.094 5.458 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.474 1.114 6.735 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.100 -0.003 5.538 1.00 0.00 H new ATOM 0 HG LEU A 61 0.460 -1.699 6.152 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.215 -1.377 7.844 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.457 -0.336 6.421 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.809 0.354 7.928 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.075 -2.065 8.523 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.631 -0.380 8.653 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.491 -1.521 7.593 1.00 0.00 H new ATOM 921 N HIS A 62 -0.131 -0.315 3.112 1.00 0.00 N ATOM 922 CA HIS A 62 -0.057 -1.170 1.940 1.00 0.00 C ATOM 923 C HIS A 62 0.973 -0.607 0.958 1.00 0.00 C ATOM 924 O HIS A 62 1.964 -1.266 0.647 1.00 0.00 O ATOM 925 CB HIS A 62 -1.439 -1.351 1.310 1.00 0.00 C ATOM 926 CG HIS A 62 -1.405 -1.852 -0.114 1.00 0.00 C ATOM 927 ND1 HIS A 62 -1.849 -3.112 -0.476 1.00 0.00 N ATOM 928 CD2 HIS A 62 -0.977 -1.250 -1.260 1.00 0.00 C ATOM 929 CE1 HIS A 62 -1.689 -3.252 -1.784 1.00 0.00 C ATOM 930 NE2 HIS A 62 -1.148 -2.097 -2.268 1.00 0.00 N ATOM 0 H HIS A 62 -1.076 -0.039 3.379 1.00 0.00 H new ATOM 0 HA HIS A 62 0.277 -2.165 2.233 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -2.014 -2.050 1.917 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -1.966 -0.397 1.336 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.568 -0.253 -1.335 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.942 -4.127 -2.365 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -0.913 -1.914 -3.244 1.00 0.00 H new ATOM 938 N ASP A 63 0.703 0.605 0.498 1.00 0.00 N ATOM 939 CA ASP A 63 1.593 1.264 -0.442 1.00 0.00 C ATOM 940 C ASP A 63 3.044 1.014 -0.025 1.00 0.00 C ATOM 941 O ASP A 63 3.854 0.553 -0.828 1.00 0.00 O ATOM 942 CB ASP A 63 1.359 2.776 -0.456 1.00 0.00 C ATOM 943 CG ASP A 63 1.973 3.515 -1.647 1.00 0.00 C ATOM 944 OD1 ASP A 63 1.934 2.937 -2.754 1.00 0.00 O ATOM 945 OD2 ASP A 63 2.467 4.641 -1.422 1.00 0.00 O ATOM 0 H ASP A 63 -0.120 1.148 0.759 1.00 0.00 H new ATOM 0 HA ASP A 63 1.394 0.859 -1.434 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.285 2.962 -0.447 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.764 3.200 0.463 1.00 0.00 H new ATOM 950 N CYS A 64 3.328 1.330 1.230 1.00 0.00 N ATOM 951 CA CYS A 64 4.667 1.146 1.764 1.00 0.00 C ATOM 952 C CYS A 64 5.074 -0.313 1.546 1.00 0.00 C ATOM 953 O CYS A 64 5.954 -0.601 0.735 1.00 0.00 O ATOM 954 CB CYS A 64 4.748 1.547 3.238 1.00 0.00 C ATOM 955 SG CYS A 64 5.575 3.171 3.400 1.00 0.00 S ATOM 0 H CYS A 64 2.654 1.712 1.893 1.00 0.00 H new ATOM 0 HA CYS A 64 5.364 1.799 1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.747 1.595 3.666 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.298 0.792 3.799 1.00 0.00 H new ATOM 0 HG CYS A 64 6.688 3.160 2.729 1.00 0.00 H new ATOM 961 N ASN A 65 4.415 -1.194 2.283 1.00 0.00 N ATOM 962 CA ASN A 65 4.697 -2.616 2.180 1.00 0.00 C ATOM 963 C ASN A 65 4.265 -3.312 3.472 1.00 0.00 C ATOM 964 O ASN A 65 5.003 -4.131 4.017 1.00 0.00 O ATOM 965 CB ASN A 65 6.193 -2.867 1.985 1.00 0.00 C ATOM 966 CG ASN A 65 6.522 -3.109 0.511 1.00 0.00 C ATOM 967 OD1 ASN A 65 5.788 -3.758 -0.217 1.00 0.00 O ATOM 968 ND2 ASN A 65 7.662 -2.553 0.112 1.00 0.00 N ATOM 0 H ASN A 65 3.686 -0.951 2.954 1.00 0.00 H new ATOM 0 HA ASN A 65 4.151 -3.007 1.322 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.760 -2.011 2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 65 6.500 -3.730 2.576 1.00 0.00 H new ATOM 0 HD21 ASN A 65 7.969 -2.657 -0.855 1.00 0.00 H new ATOM 0 HD22 ASN A 65 8.229 -2.022 0.773 1.00 0.00 H new ATOM 975 N GLY A 66 3.070 -2.960 3.925 1.00 0.00 N ATOM 976 CA GLY A 66 2.531 -3.541 5.143 1.00 0.00 C ATOM 977 C GLY A 66 3.410 -3.201 6.348 1.00 0.00 C ATOM 978 O GLY A 66 3.296 -3.828 7.401 1.00 0.00 O ATOM 0 H GLY A 66 2.460 -2.280 3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.520 -3.171 5.310 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.460 -4.623 5.034 1.00 0.00 H new ATOM 982 N ASP A 67 4.267 -2.209 6.155 1.00 0.00 N ATOM 983 CA ASP A 67 5.164 -1.778 7.213 1.00 0.00 C ATOM 984 C ASP A 67 4.551 -0.580 7.940 1.00 0.00 C ATOM 985 O ASP A 67 4.262 0.444 7.323 1.00 0.00 O ATOM 986 CB ASP A 67 6.517 -1.344 6.645 1.00 0.00 C ATOM 987 CG ASP A 67 7.692 -2.256 7.004 1.00 0.00 C ATOM 988 OD1 ASP A 67 8.315 -1.992 8.054 1.00 0.00 O ATOM 989 OD2 ASP A 67 7.940 -3.197 6.219 1.00 0.00 O ATOM 0 H ASP A 67 4.359 -1.691 5.281 1.00 0.00 H new ATOM 0 HA ASP A 67 5.310 -2.617 7.893 1.00 0.00 H new ATOM 0 HB2 ASP A 67 6.438 -1.289 5.559 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.737 -0.337 7.000 1.00 0.00 H new ATOM 994 N VAL A 68 4.369 -0.749 9.242 1.00 0.00 N ATOM 995 CA VAL A 68 3.795 0.306 10.060 1.00 0.00 C ATOM 996 C VAL A 68 4.781 1.472 10.147 1.00 0.00 C ATOM 997 O VAL A 68 4.377 2.634 10.144 1.00 0.00 O ATOM 998 CB VAL A 68 3.403 -0.250 11.431 1.00 0.00 C ATOM 999 CG1 VAL A 68 3.390 0.857 12.487 1.00 0.00 C ATOM 1000 CG2 VAL A 68 2.051 -0.963 11.367 1.00 0.00 C ATOM 0 H VAL A 68 4.609 -1.600 9.750 1.00 0.00 H new ATOM 0 HA VAL A 68 2.881 0.687 9.605 1.00 0.00 H new ATOM 0 HB VAL A 68 4.155 -0.983 11.723 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.108 0.436 13.452 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.383 1.301 12.561 1.00 0.00 H new ATOM 0 HG13 VAL A 68 2.670 1.624 12.202 1.00 0.00 H new ATOM 0 HG21 VAL A 68 1.796 -1.349 12.354 1.00 0.00 H new ATOM 0 HG22 VAL A 68 1.284 -0.260 11.043 1.00 0.00 H new ATOM 0 HG23 VAL A 68 2.109 -1.789 10.658 1.00 0.00 H new ATOM 1010 N ASN A 69 6.057 1.122 10.224 1.00 0.00 N ATOM 1011 CA ASN A 69 7.104 2.125 10.312 1.00 0.00 C ATOM 1012 C ASN A 69 7.174 2.900 8.996 1.00 0.00 C ATOM 1013 O ASN A 69 6.945 4.108 8.970 1.00 0.00 O ATOM 1014 CB ASN A 69 8.469 1.476 10.552 1.00 0.00 C ATOM 1015 CG ASN A 69 8.349 0.281 11.500 1.00 0.00 C ATOM 1016 OD1 ASN A 69 8.335 0.416 12.712 1.00 0.00 O ATOM 1017 ND2 ASN A 69 8.264 -0.893 10.881 1.00 0.00 N ATOM 0 H ASN A 69 6.389 0.158 10.227 1.00 0.00 H new ATOM 0 HA ASN A 69 6.868 2.787 11.145 1.00 0.00 H new ATOM 0 HB2 ASN A 69 8.893 1.150 9.602 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.156 2.211 10.972 1.00 0.00 H new ATOM 0 HD21 ASN A 69 8.181 -1.752 11.425 1.00 0.00 H new ATOM 0 HD22 ASN A 69 8.282 -0.935 9.862 1.00 0.00 H new ATOM 1024 N ARG A 70 7.492 2.174 7.934 1.00 0.00 N ATOM 1025 CA ARG A 70 7.595 2.778 6.617 1.00 0.00 C ATOM 1026 C ARG A 70 6.378 3.664 6.343 1.00 0.00 C ATOM 1027 O ARG A 70 6.499 4.713 5.712 1.00 0.00 O ATOM 1028 CB ARG A 70 7.695 1.710 5.526 1.00 0.00 C ATOM 1029 CG ARG A 70 8.968 0.878 5.689 1.00 0.00 C ATOM 1030 CD ARG A 70 9.996 1.233 4.612 1.00 0.00 C ATOM 1031 NE ARG A 70 11.113 0.263 4.639 1.00 0.00 N ATOM 1032 CZ ARG A 70 11.922 0.019 3.599 1.00 0.00 C ATOM 1033 NH1 ARG A 70 11.742 0.672 2.443 1.00 0.00 N ATOM 1034 NH2 ARG A 70 12.910 -0.879 3.714 1.00 0.00 N ATOM 0 H ARG A 70 7.682 1.172 7.959 1.00 0.00 H new ATOM 0 HA ARG A 70 8.501 3.383 6.601 1.00 0.00 H new ATOM 0 HB2 ARG A 70 6.822 1.058 5.569 1.00 0.00 H new ATOM 0 HB3 ARG A 70 7.690 2.185 4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 70 9.396 1.051 6.676 1.00 0.00 H new ATOM 0 HG3 ARG A 70 8.724 -0.183 5.629 1.00 0.00 H new ATOM 0 HD2 ARG A 70 9.523 1.228 3.630 1.00 0.00 H new ATOM 0 HD3 ARG A 70 10.375 2.241 4.778 1.00 0.00 H new ATOM 0 HE ARG A 70 11.278 -0.252 5.504 1.00 0.00 H new ATOM 0 HH11 ARG A 70 10.989 1.355 2.355 1.00 0.00 H new ATOM 0 HH12 ARG A 70 12.358 0.486 1.651 1.00 0.00 H new ATOM 0 HH21 ARG A 70 13.047 -1.377 4.594 1.00 0.00 H new ATOM 0 HH22 ARG A 70 13.525 -1.064 2.922 1.00 0.00 H new ATOM 1048 N ALA A 71 5.233 3.210 6.831 1.00 0.00 N ATOM 1049 CA ALA A 71 3.995 3.949 6.647 1.00 0.00 C ATOM 1050 C ALA A 71 4.125 5.324 7.304 1.00 0.00 C ATOM 1051 O ALA A 71 3.893 6.347 6.662 1.00 0.00 O ATOM 1052 CB ALA A 71 2.828 3.139 7.215 1.00 0.00 C ATOM 0 H ALA A 71 5.136 2.339 7.354 1.00 0.00 H new ATOM 0 HA ALA A 71 3.796 4.108 5.587 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.899 3.693 7.077 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.761 2.183 6.695 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.991 2.963 8.278 1.00 0.00 H new ATOM 1058 N ILE A 72 4.494 5.305 8.576 1.00 0.00 N ATOM 1059 CA ILE A 72 4.657 6.538 9.327 1.00 0.00 C ATOM 1060 C ILE A 72 5.423 7.552 8.475 1.00 0.00 C ATOM 1061 O ILE A 72 5.028 8.713 8.381 1.00 0.00 O ATOM 1062 CB ILE A 72 5.309 6.257 10.683 1.00 0.00 C ATOM 1063 CG1 ILE A 72 4.317 5.598 11.643 1.00 0.00 C ATOM 1064 CG2 ILE A 72 5.917 7.531 11.273 1.00 0.00 C ATOM 1065 CD1 ILE A 72 4.982 4.464 12.426 1.00 0.00 C ATOM 0 H ILE A 72 4.685 4.455 9.106 1.00 0.00 H new ATOM 0 HA ILE A 72 3.686 6.979 9.551 1.00 0.00 H new ATOM 0 HB ILE A 72 6.125 5.551 10.530 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.927 6.343 12.336 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.467 5.208 11.082 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.374 7.304 12.236 1.00 0.00 H new ATOM 0 HG22 ILE A 72 6.676 7.920 10.594 1.00 0.00 H new ATOM 0 HG23 ILE A 72 5.135 8.278 11.409 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.255 4.013 13.101 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.350 3.709 11.731 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.816 4.862 13.004 1.00 0.00 H new ATOM 1077 N ASN A 73 6.504 7.076 7.875 1.00 0.00 N ATOM 1078 CA ASN A 73 7.328 7.927 7.034 1.00 0.00 C ATOM 1079 C ASN A 73 6.442 8.630 6.004 1.00 0.00 C ATOM 1080 O ASN A 73 6.644 9.806 5.706 1.00 0.00 O ATOM 1081 CB ASN A 73 8.373 7.105 6.276 1.00 0.00 C ATOM 1082 CG ASN A 73 9.777 7.357 6.832 1.00 0.00 C ATOM 1083 OD1 ASN A 73 10.512 8.213 6.368 1.00 0.00 O ATOM 1084 ND2 ASN A 73 10.105 6.565 7.848 1.00 0.00 N ATOM 0 H ASN A 73 6.828 6.112 7.955 1.00 0.00 H new ATOM 0 HA ASN A 73 7.833 8.649 7.676 1.00 0.00 H new ATOM 0 HB2 ASN A 73 8.132 6.045 6.353 1.00 0.00 H new ATOM 0 HB3 ASN A 73 8.346 7.362 5.217 1.00 0.00 H new ATOM 0 HD21 ASN A 73 11.021 6.654 8.289 1.00 0.00 H new ATOM 0 HD22 ASN A 73 9.441 5.869 8.187 1.00 0.00 H new ATOM 1091 N VAL A 74 5.479 7.880 5.488 1.00 0.00 N ATOM 1092 CA VAL A 74 4.562 8.417 4.498 1.00 0.00 C ATOM 1093 C VAL A 74 3.460 9.208 5.206 1.00 0.00 C ATOM 1094 O VAL A 74 3.209 10.365 4.871 1.00 0.00 O ATOM 1095 CB VAL A 74 4.017 7.287 3.621 1.00 0.00 C ATOM 1096 CG1 VAL A 74 3.101 7.836 2.526 1.00 0.00 C ATOM 1097 CG2 VAL A 74 5.157 6.461 3.021 1.00 0.00 C ATOM 0 H VAL A 74 5.314 6.905 5.737 1.00 0.00 H new ATOM 0 HA VAL A 74 5.081 9.106 3.832 1.00 0.00 H new ATOM 0 HB VAL A 74 3.423 6.628 4.254 1.00 0.00 H new ATOM 0 HG11 VAL A 74 2.728 7.013 1.917 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.261 8.360 2.983 1.00 0.00 H new ATOM 0 HG13 VAL A 74 3.661 8.528 1.896 1.00 0.00 H new ATOM 0 HG21 VAL A 74 4.743 5.665 2.402 1.00 0.00 H new ATOM 0 HG22 VAL A 74 5.790 7.104 2.409 1.00 0.00 H new ATOM 0 HG23 VAL A 74 5.752 6.025 3.824 1.00 0.00 H new ATOM 1107 N LEU A 75 2.832 8.553 6.171 1.00 0.00 N ATOM 1108 CA LEU A 75 1.763 9.181 6.928 1.00 0.00 C ATOM 1109 C LEU A 75 2.223 10.560 7.404 1.00 0.00 C ATOM 1110 O LEU A 75 1.554 11.562 7.154 1.00 0.00 O ATOM 1111 CB LEU A 75 1.299 8.263 8.061 1.00 0.00 C ATOM 1112 CG LEU A 75 0.279 7.189 7.679 1.00 0.00 C ATOM 1113 CD1 LEU A 75 0.256 6.061 8.712 1.00 0.00 C ATOM 1114 CD2 LEU A 75 -1.108 7.800 7.466 1.00 0.00 C ATOM 0 H LEU A 75 3.043 7.594 6.446 1.00 0.00 H new ATOM 0 HA LEU A 75 0.889 9.337 6.296 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.174 7.770 8.484 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.869 8.881 8.849 1.00 0.00 H new ATOM 0 HG LEU A 75 0.586 6.750 6.730 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.478 5.311 8.416 1.00 0.00 H new ATOM 0 HD12 LEU A 75 1.242 5.601 8.770 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.013 6.466 9.687 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.814 7.015 7.195 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.438 8.283 8.386 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -1.061 8.538 6.665 1.00 0.00 H new ATOM 1126 N LEU A 76 3.362 10.568 8.081 1.00 0.00 N ATOM 1127 CA LEU A 76 3.919 11.808 8.594 1.00 0.00 C ATOM 1128 C LEU A 76 4.105 12.795 7.440 1.00 0.00 C ATOM 1129 O LEU A 76 3.475 13.850 7.413 1.00 0.00 O ATOM 1130 CB LEU A 76 5.202 11.534 9.381 1.00 0.00 C ATOM 1131 CG LEU A 76 5.018 10.928 10.774 1.00 0.00 C ATOM 1132 CD1 LEU A 76 6.364 10.529 11.381 1.00 0.00 C ATOM 1133 CD2 LEU A 76 4.237 11.877 11.686 1.00 0.00 C ATOM 0 H LEU A 76 3.914 9.735 8.286 1.00 0.00 H new ATOM 0 HA LEU A 76 3.231 12.270 9.302 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.828 10.862 8.794 1.00 0.00 H new ATOM 0 HB3 LEU A 76 5.749 12.471 9.484 1.00 0.00 H new ATOM 0 HG LEU A 76 4.427 10.017 10.675 1.00 0.00 H new ATOM 0 HD11 LEU A 76 6.204 10.101 12.371 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.848 9.791 10.741 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.001 11.410 11.465 1.00 0.00 H new ATOM 0 HD21 LEU A 76 4.120 11.422 12.670 1.00 0.00 H new ATOM 0 HD22 LEU A 76 4.780 12.817 11.783 1.00 0.00 H new ATOM 0 HD23 LEU A 76 3.254 12.068 11.256 1.00 0.00 H new