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 Set 1.1: A 50 THR OG1 : rot 43:sc= 0.202 USER MOD Set 1.2: A 57 CYS SG : rot 75:sc= -1.65 USER MOD Single : A 42 LYS NZ :NH3+ 164:sc= 1.11 (180deg=0.943) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.15 K(o=-1.2,f=-1.8) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.0139 X(o=-0.014,f=-0.063) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 HIS : no HD1:sc= -0.185 X(o=-0.19,f=0) USER MOD Single : A 64 CYS SG : rot -19:sc= -3.65! USER MOD Single : A 65 ASN : amide:sc= -1.1 K(o=-1.1,f=-4!) USER MOD Single : A 69 ASN : amide:sc= 0.0162 K(o=0.016,f=-1.1!) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 527 N ALA A 37 -5.383 -10.221 9.555 1.00 0.00 N ATOM 528 CA ALA A 37 -5.352 -9.710 10.916 1.00 0.00 C ATOM 529 C ALA A 37 -4.038 -8.962 11.145 1.00 0.00 C ATOM 530 O ALA A 37 -4.002 -7.971 11.873 1.00 0.00 O ATOM 531 CB ALA A 37 -5.544 -10.866 11.899 1.00 0.00 C ATOM 0 HA ALA A 37 -6.166 -9.004 11.080 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.521 -10.484 12.919 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.505 -11.346 11.713 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.743 -11.594 11.766 1.00 0.00 H new ATOM 537 N ASP A 38 -2.989 -9.464 10.511 1.00 0.00 N ATOM 538 CA ASP A 38 -1.675 -8.855 10.637 1.00 0.00 C ATOM 539 C ASP A 38 -1.772 -7.369 10.288 1.00 0.00 C ATOM 540 O ASP A 38 -1.579 -6.512 11.150 1.00 0.00 O ATOM 541 CB ASP A 38 -0.674 -9.502 9.677 1.00 0.00 C ATOM 542 CG ASP A 38 -0.477 -11.007 9.866 1.00 0.00 C ATOM 543 OD1 ASP A 38 -0.433 -11.431 11.042 1.00 0.00 O ATOM 544 OD2 ASP A 38 -0.375 -11.701 8.831 1.00 0.00 O ATOM 0 H ASP A 38 -3.022 -10.286 9.908 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.334 -8.996 11.663 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.004 -9.320 8.654 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.290 -9.007 9.794 1.00 0.00 H new ATOM 549 N PHE A 39 -2.070 -7.108 9.024 1.00 0.00 N ATOM 550 CA PHE A 39 -2.195 -5.740 8.551 1.00 0.00 C ATOM 551 C PHE A 39 -3.205 -4.958 9.393 1.00 0.00 C ATOM 552 O PHE A 39 -2.977 -3.796 9.723 1.00 0.00 O ATOM 553 CB PHE A 39 -2.697 -5.809 7.108 1.00 0.00 C ATOM 554 CG PHE A 39 -2.840 -4.444 6.432 1.00 0.00 C ATOM 555 CD1 PHE A 39 -4.013 -3.762 6.519 1.00 0.00 C ATOM 556 CD2 PHE A 39 -1.794 -3.912 5.745 1.00 0.00 C ATOM 557 CE1 PHE A 39 -4.146 -2.495 5.893 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.927 -2.645 5.119 1.00 0.00 C ATOM 559 CZ PHE A 39 -3.100 -1.963 5.206 1.00 0.00 C ATOM 0 H PHE A 39 -2.229 -7.821 8.312 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.233 -5.233 8.623 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.010 -6.422 6.524 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.664 -6.313 7.094 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.844 -4.184 7.065 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -0.862 -4.453 5.676 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.078 -1.954 5.962 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.096 -2.223 4.573 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.201 -0.999 4.730 1.00 0.00 H new ATOM 569 N GLU A 40 -4.301 -5.629 9.717 1.00 0.00 N ATOM 570 CA GLU A 40 -5.348 -5.012 10.515 1.00 0.00 C ATOM 571 C GLU A 40 -4.758 -4.416 11.795 1.00 0.00 C ATOM 572 O GLU A 40 -4.882 -3.217 12.040 1.00 0.00 O ATOM 573 CB GLU A 40 -6.456 -6.016 10.837 1.00 0.00 C ATOM 574 CG GLU A 40 -7.526 -6.021 9.744 1.00 0.00 C ATOM 575 CD GLU A 40 -8.735 -6.860 10.164 1.00 0.00 C ATOM 576 OE1 GLU A 40 -9.089 -6.785 11.360 1.00 0.00 O ATOM 577 OE2 GLU A 40 -9.277 -7.557 9.280 1.00 0.00 O ATOM 0 H GLU A 40 -4.487 -6.593 9.442 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.793 -4.205 9.933 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.029 -7.014 10.938 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.911 -5.766 11.795 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.843 -4.999 9.536 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.106 -6.419 8.820 1.00 0.00 H new ATOM 584 N GLU A 41 -4.130 -5.281 12.577 1.00 0.00 N ATOM 585 CA GLU A 41 -3.521 -4.855 13.826 1.00 0.00 C ATOM 586 C GLU A 41 -2.579 -3.674 13.582 1.00 0.00 C ATOM 587 O GLU A 41 -2.481 -2.772 14.412 1.00 0.00 O ATOM 588 CB GLU A 41 -2.783 -6.014 14.499 1.00 0.00 C ATOM 589 CG GLU A 41 -3.402 -6.341 15.860 1.00 0.00 C ATOM 590 CD GLU A 41 -3.468 -5.094 16.746 1.00 0.00 C ATOM 591 OE1 GLU A 41 -2.440 -4.804 17.395 1.00 0.00 O ATOM 592 OE2 GLU A 41 -4.545 -4.460 16.753 1.00 0.00 O ATOM 0 H GLU A 41 -4.029 -6.275 12.370 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.313 -4.530 14.501 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.820 -6.895 13.858 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.732 -5.756 14.626 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.404 -6.746 15.720 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.813 -7.113 16.355 1.00 0.00 H new ATOM 599 N LYS A 42 -1.910 -3.719 12.439 1.00 0.00 N ATOM 600 CA LYS A 42 -0.980 -2.663 12.075 1.00 0.00 C ATOM 601 C LYS A 42 -1.755 -1.366 11.835 1.00 0.00 C ATOM 602 O LYS A 42 -1.461 -0.341 12.447 1.00 0.00 O ATOM 603 CB LYS A 42 -0.119 -3.095 10.886 1.00 0.00 C ATOM 604 CG LYS A 42 0.931 -4.122 11.313 1.00 0.00 C ATOM 605 CD LYS A 42 2.146 -4.084 10.384 1.00 0.00 C ATOM 606 CE LYS A 42 3.039 -5.308 10.598 1.00 0.00 C ATOM 607 NZ LYS A 42 3.183 -6.070 9.337 1.00 0.00 N ATOM 0 H LYS A 42 -1.993 -4.470 11.753 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.283 -2.471 12.891 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.754 -3.520 10.109 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.374 -2.224 10.454 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.246 -3.921 12.337 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.493 -5.120 11.304 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.814 -4.049 9.346 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.719 -3.175 10.566 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.020 -4.992 10.953 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.611 -5.948 11.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.987 -6.725 9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.313 -6.610 9.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.351 -5.411 8.550 1.00 0.00 H new ATOM 621 N VAL A 43 -2.730 -1.454 10.943 1.00 0.00 N ATOM 622 CA VAL A 43 -3.550 -0.300 10.614 1.00 0.00 C ATOM 623 C VAL A 43 -3.972 0.404 11.905 1.00 0.00 C ATOM 624 O VAL A 43 -3.783 1.612 12.048 1.00 0.00 O ATOM 625 CB VAL A 43 -4.738 -0.731 9.752 1.00 0.00 C ATOM 626 CG1 VAL A 43 -5.706 0.434 9.532 1.00 0.00 C ATOM 627 CG2 VAL A 43 -4.265 -1.311 8.417 1.00 0.00 C ATOM 0 H VAL A 43 -2.971 -2.307 10.438 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.981 0.418 10.023 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.274 -1.515 10.287 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.542 0.101 8.916 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.081 0.783 10.494 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.186 1.249 9.028 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.129 -1.610 7.823 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.695 -0.557 7.874 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.634 -2.180 8.601 1.00 0.00 H new ATOM 637 N LYS A 44 -4.535 -0.380 12.812 1.00 0.00 N ATOM 638 CA LYS A 44 -4.985 0.154 14.087 1.00 0.00 C ATOM 639 C LYS A 44 -3.813 0.840 14.790 1.00 0.00 C ATOM 640 O LYS A 44 -3.930 1.984 15.227 1.00 0.00 O ATOM 641 CB LYS A 44 -5.648 -0.943 14.923 1.00 0.00 C ATOM 642 CG LYS A 44 -7.141 -1.046 14.608 1.00 0.00 C ATOM 643 CD LYS A 44 -7.826 -2.064 15.523 1.00 0.00 C ATOM 644 CE LYS A 44 -9.183 -2.484 14.956 1.00 0.00 C ATOM 645 NZ LYS A 44 -9.889 -3.372 15.908 1.00 0.00 N ATOM 0 H LYS A 44 -4.690 -1.381 12.690 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.752 0.913 13.933 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.164 -1.899 14.724 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.510 -0.730 15.983 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.610 -0.070 14.729 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.277 -1.338 13.567 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.189 -2.941 15.639 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -7.960 -1.634 16.516 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -9.789 -1.601 14.755 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.043 -2.998 14.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -10.809 -3.648 15.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.316 -4.223 16.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.039 -2.869 16.806 1.00 0.00 H new ATOM 659 N GLN A 45 -2.709 0.113 14.878 1.00 0.00 N ATOM 660 CA GLN A 45 -1.516 0.637 15.521 1.00 0.00 C ATOM 661 C GLN A 45 -1.171 2.016 14.955 1.00 0.00 C ATOM 662 O GLN A 45 -0.759 2.909 15.694 1.00 0.00 O ATOM 663 CB GLN A 45 -0.340 -0.329 15.367 1.00 0.00 C ATOM 664 CG GLN A 45 -0.043 -1.045 16.686 1.00 0.00 C ATOM 665 CD GLN A 45 0.866 -0.196 17.578 1.00 0.00 C ATOM 666 OE1 GLN A 45 0.463 0.805 18.146 1.00 0.00 O ATOM 667 NE2 GLN A 45 2.113 -0.651 17.668 1.00 0.00 N ATOM 0 H GLN A 45 -2.616 -0.835 14.514 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.718 0.743 16.587 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.566 -1.063 14.594 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.544 0.218 15.039 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.977 -1.256 17.208 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.433 -2.005 16.484 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.385 -1.496 17.166 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.797 -0.155 18.239 1.00 0.00 H new ATOM 676 N LEU A 46 -1.351 2.146 13.649 1.00 0.00 N ATOM 677 CA LEU A 46 -1.064 3.401 12.975 1.00 0.00 C ATOM 678 C LEU A 46 -1.993 4.490 13.516 1.00 0.00 C ATOM 679 O LEU A 46 -1.533 5.466 14.107 1.00 0.00 O ATOM 680 CB LEU A 46 -1.141 3.225 11.457 1.00 0.00 C ATOM 681 CG LEU A 46 0.126 2.702 10.777 1.00 0.00 C ATOM 682 CD1 LEU A 46 -0.206 2.028 9.444 1.00 0.00 C ATOM 683 CD2 LEU A 46 1.160 3.817 10.614 1.00 0.00 C ATOM 0 H LEU A 46 -1.692 1.403 13.039 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.043 3.720 13.184 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.959 2.541 11.232 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.398 4.186 11.012 1.00 0.00 H new ATOM 0 HG LEU A 46 0.571 1.942 11.420 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.712 1.665 8.981 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.881 1.190 9.618 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.686 2.748 8.782 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.051 3.419 10.128 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.740 4.616 10.003 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.427 4.212 11.594 1.00 0.00 H new ATOM 695 N ILE A 47 -3.283 4.286 13.294 1.00 0.00 N ATOM 696 CA ILE A 47 -4.281 5.238 13.752 1.00 0.00 C ATOM 697 C ILE A 47 -4.006 5.595 15.214 1.00 0.00 C ATOM 698 O ILE A 47 -4.347 6.688 15.665 1.00 0.00 O ATOM 699 CB ILE A 47 -5.690 4.697 13.505 1.00 0.00 C ATOM 700 CG1 ILE A 47 -6.064 4.794 12.025 1.00 0.00 C ATOM 701 CG2 ILE A 47 -6.712 5.400 14.401 1.00 0.00 C ATOM 702 CD1 ILE A 47 -7.019 3.667 11.626 1.00 0.00 C ATOM 0 H ILE A 47 -3.660 3.475 12.803 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.216 6.164 13.180 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.701 3.640 13.771 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.531 5.759 11.827 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.162 4.745 11.414 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.706 4.997 14.205 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -6.453 5.235 15.447 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.706 6.469 14.190 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.269 3.759 10.569 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.540 2.704 11.803 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.930 3.734 12.221 1.00 0.00 H new ATOM 714 N ASP A 48 -3.391 4.653 15.914 1.00 0.00 N ATOM 715 CA ASP A 48 -3.066 4.855 17.316 1.00 0.00 C ATOM 716 C ASP A 48 -1.751 5.628 17.424 1.00 0.00 C ATOM 717 O ASP A 48 -1.587 6.461 18.314 1.00 0.00 O ATOM 718 CB ASP A 48 -2.890 3.518 18.038 1.00 0.00 C ATOM 719 CG ASP A 48 -3.812 3.306 19.241 1.00 0.00 C ATOM 720 OD1 ASP A 48 -3.520 3.914 20.294 1.00 0.00 O ATOM 721 OD2 ASP A 48 -4.787 2.541 19.080 1.00 0.00 O ATOM 0 H ASP A 48 -3.109 3.748 15.537 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.885 5.408 17.776 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.058 2.712 17.324 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.856 3.437 18.373 1.00 0.00 H new ATOM 726 N ILE A 49 -0.845 5.324 16.506 1.00 0.00 N ATOM 727 CA ILE A 49 0.451 5.980 16.487 1.00 0.00 C ATOM 728 C ILE A 49 0.324 7.331 15.779 1.00 0.00 C ATOM 729 O ILE A 49 0.377 8.379 16.420 1.00 0.00 O ATOM 730 CB ILE A 49 1.508 5.060 15.872 1.00 0.00 C ATOM 731 CG1 ILE A 49 1.627 3.756 16.663 1.00 0.00 C ATOM 732 CG2 ILE A 49 2.853 5.779 15.745 1.00 0.00 C ATOM 733 CD1 ILE A 49 1.938 2.579 15.736 1.00 0.00 C ATOM 0 H ILE A 49 -0.983 4.632 15.770 1.00 0.00 H new ATOM 0 HA ILE A 49 0.790 6.183 17.503 1.00 0.00 H new ATOM 0 HB ILE A 49 1.187 4.796 14.864 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.413 3.851 17.412 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.697 3.566 17.199 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.587 5.103 15.305 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.738 6.655 15.107 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.193 6.091 16.732 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.017 1.664 16.323 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.138 2.472 15.004 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.880 2.762 15.220 1.00 0.00 H new ATOM 745 N THR A 50 0.159 7.261 14.466 1.00 0.00 N ATOM 746 CA THR A 50 0.024 8.465 13.664 1.00 0.00 C ATOM 747 C THR A 50 -1.160 9.302 14.153 1.00 0.00 C ATOM 748 O THR A 50 -0.987 10.228 14.943 1.00 0.00 O ATOM 749 CB THR A 50 -0.092 8.046 12.197 1.00 0.00 C ATOM 750 OG1 THR A 50 -0.620 6.724 12.255 1.00 0.00 O ATOM 751 CG2 THR A 50 1.273 7.874 11.527 1.00 0.00 C ATOM 0 H THR A 50 0.116 6.389 13.938 1.00 0.00 H new ATOM 0 HA THR A 50 0.899 9.107 13.765 1.00 0.00 H new ATOM 0 HB THR A 50 -0.672 8.790 11.652 1.00 0.00 H new ATOM 0 HG1 THR A 50 -1.337 6.687 12.922 1.00 0.00 H new ATOM 0 HG21 THR A 50 1.133 7.576 10.488 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.818 8.817 11.564 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.841 7.106 12.051 1.00 0.00 H new ATOM 759 N GLY A 51 -2.338 8.944 13.662 1.00 0.00 N ATOM 760 CA GLY A 51 -3.551 9.650 14.039 1.00 0.00 C ATOM 761 C GLY A 51 -4.453 9.878 12.824 1.00 0.00 C ATOM 762 O GLY A 51 -5.606 10.280 12.969 1.00 0.00 O ATOM 0 H GLY A 51 -2.478 8.175 13.007 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.090 9.077 14.794 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.293 10.608 14.490 1.00 0.00 H new ATOM 766 N LYS A 52 -3.892 9.613 11.653 1.00 0.00 N ATOM 767 CA LYS A 52 -4.631 9.784 10.414 1.00 0.00 C ATOM 768 C LYS A 52 -5.874 8.892 10.439 1.00 0.00 C ATOM 769 O LYS A 52 -6.197 8.301 11.468 1.00 0.00 O ATOM 770 CB LYS A 52 -3.721 9.538 9.209 1.00 0.00 C ATOM 771 CG LYS A 52 -2.482 10.434 9.266 1.00 0.00 C ATOM 772 CD LYS A 52 -2.754 11.788 8.607 1.00 0.00 C ATOM 773 CE LYS A 52 -1.561 12.234 7.759 1.00 0.00 C ATOM 774 NZ LYS A 52 -1.910 13.434 6.966 1.00 0.00 N ATOM 0 H LYS A 52 -2.935 9.281 11.536 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.979 10.812 10.317 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.417 8.492 9.186 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.271 9.730 8.288 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.185 10.584 10.304 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.649 9.942 8.764 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.644 11.720 7.982 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.959 12.535 9.374 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.710 12.452 8.404 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.258 11.426 7.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.090 13.724 6.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.709 13.214 6.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.177 14.208 7.607 1.00 0.00 H new ATOM 788 N ASN A 53 -6.536 8.823 9.293 1.00 0.00 N ATOM 789 CA ASN A 53 -7.736 8.013 9.171 1.00 0.00 C ATOM 790 C ASN A 53 -7.352 6.608 8.702 1.00 0.00 C ATOM 791 O ASN A 53 -6.321 6.425 8.057 1.00 0.00 O ATOM 792 CB ASN A 53 -8.699 8.607 8.141 1.00 0.00 C ATOM 793 CG ASN A 53 -9.640 9.623 8.793 1.00 0.00 C ATOM 794 OD1 ASN A 53 -10.362 9.327 9.730 1.00 0.00 O ATOM 795 ND2 ASN A 53 -9.590 10.835 8.246 1.00 0.00 N ATOM 0 H ASN A 53 -6.264 9.314 8.442 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.223 7.983 10.146 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -8.133 9.089 7.344 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -9.282 7.809 7.680 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -10.179 11.584 8.610 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.962 11.015 7.463 1.00 0.00 H new ATOM 802 N GLN A 54 -8.202 5.651 9.045 1.00 0.00 N ATOM 803 CA GLN A 54 -7.965 4.268 8.668 1.00 0.00 C ATOM 804 C GLN A 54 -7.654 4.172 7.173 1.00 0.00 C ATOM 805 O GLN A 54 -6.563 3.754 6.788 1.00 0.00 O ATOM 806 CB GLN A 54 -9.159 3.386 9.037 1.00 0.00 C ATOM 807 CG GLN A 54 -8.779 1.905 9.002 1.00 0.00 C ATOM 808 CD GLN A 54 -9.761 1.066 9.822 1.00 0.00 C ATOM 809 OE1 GLN A 54 -9.574 0.823 11.003 1.00 0.00 O ATOM 810 NE2 GLN A 54 -10.815 0.640 9.133 1.00 0.00 N ATOM 0 H GLN A 54 -9.056 5.806 9.580 1.00 0.00 H new ATOM 0 HA GLN A 54 -7.101 3.903 9.224 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -9.516 3.650 10.032 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -9.980 3.571 8.344 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -8.768 1.553 7.970 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.770 1.776 9.393 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -10.910 0.880 8.146 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -11.529 0.073 9.591 1.00 0.00 H new ATOM 819 N ASP A 55 -8.632 4.565 6.371 1.00 0.00 N ATOM 820 CA ASP A 55 -8.476 4.529 4.927 1.00 0.00 C ATOM 821 C ASP A 55 -7.071 5.007 4.557 1.00 0.00 C ATOM 822 O ASP A 55 -6.319 4.288 3.902 1.00 0.00 O ATOM 823 CB ASP A 55 -9.486 5.451 4.240 1.00 0.00 C ATOM 824 CG ASP A 55 -10.949 5.026 4.380 1.00 0.00 C ATOM 825 OD1 ASP A 55 -11.182 3.798 4.418 1.00 0.00 O ATOM 826 OD2 ASP A 55 -11.801 5.938 4.444 1.00 0.00 O ATOM 0 H ASP A 55 -9.536 4.910 6.694 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.641 3.504 4.596 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.374 6.455 4.648 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.240 5.509 3.180 1.00 0.00 H new ATOM 831 N GLU A 56 -6.759 6.219 4.994 1.00 0.00 N ATOM 832 CA GLU A 56 -5.458 6.802 4.717 1.00 0.00 C ATOM 833 C GLU A 56 -4.345 5.878 5.215 1.00 0.00 C ATOM 834 O GLU A 56 -3.449 5.513 4.455 1.00 0.00 O ATOM 835 CB GLU A 56 -5.336 8.193 5.344 1.00 0.00 C ATOM 836 CG GLU A 56 -6.350 9.161 4.730 1.00 0.00 C ATOM 837 CD GLU A 56 -5.683 10.074 3.700 1.00 0.00 C ATOM 838 OE1 GLU A 56 -5.004 9.522 2.807 1.00 0.00 O ATOM 839 OE2 GLU A 56 -5.866 11.304 3.829 1.00 0.00 O ATOM 0 H GLU A 56 -7.385 6.813 5.538 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.355 6.915 3.638 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.497 8.126 6.420 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.326 8.576 5.196 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.154 8.598 4.256 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.804 9.764 5.516 1.00 0.00 H new ATOM 846 N CYS A 57 -4.438 5.525 6.489 1.00 0.00 N ATOM 847 CA CYS A 57 -3.450 4.649 7.097 1.00 0.00 C ATOM 848 C CYS A 57 -3.312 3.401 6.224 1.00 0.00 C ATOM 849 O CYS A 57 -2.238 3.128 5.691 1.00 0.00 O ATOM 850 CB CYS A 57 -3.818 4.299 8.540 1.00 0.00 C ATOM 851 SG CYS A 57 -3.581 5.758 9.619 1.00 0.00 S ATOM 0 H CYS A 57 -5.182 5.830 7.117 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.489 5.161 7.150 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.854 3.965 8.589 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.200 3.473 8.891 1.00 0.00 H new ATOM 0 HG CYS A 57 -4.545 6.607 9.419 1.00 0.00 H new ATOM 857 N VAL A 58 -4.415 2.676 6.104 1.00 0.00 N ATOM 858 CA VAL A 58 -4.430 1.463 5.305 1.00 0.00 C ATOM 859 C VAL A 58 -3.647 1.700 4.012 1.00 0.00 C ATOM 860 O VAL A 58 -2.783 0.902 3.651 1.00 0.00 O ATOM 861 CB VAL A 58 -5.873 1.018 5.057 1.00 0.00 C ATOM 862 CG1 VAL A 58 -5.927 -0.129 4.045 1.00 0.00 C ATOM 863 CG2 VAL A 58 -6.559 0.626 6.367 1.00 0.00 C ATOM 0 H VAL A 58 -5.305 2.906 6.547 1.00 0.00 H new ATOM 0 HA VAL A 58 -3.940 0.648 5.838 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.416 1.863 4.635 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -6.964 -0.426 3.887 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.495 0.199 3.100 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.360 -0.978 4.427 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.583 0.314 6.162 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.015 -0.197 6.831 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.569 1.481 7.043 1.00 0.00 H new ATOM 873 N ILE A 59 -3.976 2.799 3.351 1.00 0.00 N ATOM 874 CA ILE A 59 -3.314 3.151 2.106 1.00 0.00 C ATOM 875 C ILE A 59 -1.806 3.245 2.345 1.00 0.00 C ATOM 876 O ILE A 59 -1.019 2.650 1.610 1.00 0.00 O ATOM 877 CB ILE A 59 -3.924 4.424 1.516 1.00 0.00 C ATOM 878 CG1 ILE A 59 -5.407 4.225 1.198 1.00 0.00 C ATOM 879 CG2 ILE A 59 -3.134 4.895 0.293 1.00 0.00 C ATOM 880 CD1 ILE A 59 -6.167 5.551 1.277 1.00 0.00 C ATOM 0 H ILE A 59 -4.693 3.458 3.654 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.471 2.374 1.358 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.858 5.213 2.265 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.515 3.799 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.840 3.511 1.898 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.589 5.801 -0.107 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -2.104 5.103 0.583 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.146 4.116 -0.470 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.219 5.382 1.047 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -6.077 5.962 2.282 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.747 6.255 0.558 1.00 0.00 H new ATOM 892 N ALA A 60 -1.447 3.997 3.375 1.00 0.00 N ATOM 893 CA ALA A 60 -0.047 4.176 3.720 1.00 0.00 C ATOM 894 C ALA A 60 0.599 2.807 3.941 1.00 0.00 C ATOM 895 O ALA A 60 1.520 2.428 3.220 1.00 0.00 O ATOM 896 CB ALA A 60 0.064 5.079 4.950 1.00 0.00 C ATOM 0 H ALA A 60 -2.102 4.490 3.982 1.00 0.00 H new ATOM 0 HA ALA A 60 0.489 4.665 2.907 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.114 5.213 5.209 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.383 6.049 4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.460 4.619 5.788 1.00 0.00 H new ATOM 902 N LEU A 61 0.089 2.102 4.941 1.00 0.00 N ATOM 903 CA LEU A 61 0.605 0.783 5.266 1.00 0.00 C ATOM 904 C LEU A 61 0.768 -0.027 3.978 1.00 0.00 C ATOM 905 O LEU A 61 1.871 -0.462 3.650 1.00 0.00 O ATOM 906 CB LEU A 61 -0.282 0.104 6.311 1.00 0.00 C ATOM 907 CG LEU A 61 0.350 -1.066 7.068 1.00 0.00 C ATOM 908 CD1 LEU A 61 1.717 -0.678 7.635 1.00 0.00 C ATOM 909 CD2 LEU A 61 -0.593 -1.590 8.153 1.00 0.00 C ATOM 0 H LEU A 61 -0.676 2.419 5.536 1.00 0.00 H new ATOM 0 HA LEU A 61 1.592 0.861 5.721 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.594 0.855 7.037 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.184 -0.254 5.815 1.00 0.00 H new ATOM 0 HG LEU A 61 0.514 -1.881 6.363 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.144 -1.527 8.168 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.381 -0.390 6.820 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.601 0.161 8.322 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.120 -2.421 8.676 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.811 -0.792 8.862 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.521 -1.931 7.695 1.00 0.00 H new ATOM 921 N HIS A 62 -0.346 -0.206 3.284 1.00 0.00 N ATOM 922 CA HIS A 62 -0.340 -0.956 2.039 1.00 0.00 C ATOM 923 C HIS A 62 0.743 -0.403 1.111 1.00 0.00 C ATOM 924 O HIS A 62 1.525 -1.162 0.542 1.00 0.00 O ATOM 925 CB HIS A 62 -1.729 -0.955 1.398 1.00 0.00 C ATOM 926 CG HIS A 62 -1.780 -1.618 0.042 1.00 0.00 C ATOM 927 ND1 HIS A 62 -2.269 -2.898 -0.149 1.00 0.00 N ATOM 928 CD2 HIS A 62 -1.398 -1.165 -1.187 1.00 0.00 C ATOM 929 CE1 HIS A 62 -2.181 -3.192 -1.438 1.00 0.00 C ATOM 930 NE2 HIS A 62 -1.640 -2.117 -2.079 1.00 0.00 N ATOM 0 H HIS A 62 -1.259 0.155 3.560 1.00 0.00 H new ATOM 0 HA HIS A 62 -0.097 -2.000 2.240 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -2.426 -1.462 2.065 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -2.072 0.075 1.301 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.971 -0.196 -1.398 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -2.484 -4.120 -1.900 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.452 -2.055 -3.080 1.00 0.00 H new ATOM 938 N ASP A 63 0.752 0.917 0.987 1.00 0.00 N ATOM 939 CA ASP A 63 1.726 1.581 0.137 1.00 0.00 C ATOM 940 C ASP A 63 3.087 0.900 0.300 1.00 0.00 C ATOM 941 O ASP A 63 3.718 0.524 -0.687 1.00 0.00 O ATOM 942 CB ASP A 63 1.884 3.052 0.527 1.00 0.00 C ATOM 943 CG ASP A 63 2.212 3.996 -0.632 1.00 0.00 C ATOM 944 OD1 ASP A 63 2.139 3.524 -1.787 1.00 0.00 O ATOM 945 OD2 ASP A 63 2.529 5.168 -0.336 1.00 0.00 O ATOM 0 H ASP A 63 0.101 1.543 1.460 1.00 0.00 H new ATOM 0 HA ASP A 63 1.375 1.516 -0.893 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.961 3.388 1.000 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.673 3.131 1.275 1.00 0.00 H new ATOM 950 N CYS A 64 3.498 0.762 1.552 1.00 0.00 N ATOM 951 CA CYS A 64 4.772 0.134 1.856 1.00 0.00 C ATOM 952 C CYS A 64 4.656 -1.361 1.550 1.00 0.00 C ATOM 953 O CYS A 64 5.316 -1.866 0.643 1.00 0.00 O ATOM 954 CB CYS A 64 5.198 0.389 3.303 1.00 0.00 C ATOM 955 SG CYS A 64 6.844 -0.349 3.610 1.00 0.00 S ATOM 0 H CYS A 64 2.971 1.074 2.368 1.00 0.00 H new ATOM 0 HA CYS A 64 5.553 0.572 1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.229 1.461 3.498 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.465 -0.039 3.987 1.00 0.00 H new ATOM 0 HG CYS A 64 7.093 -1.246 2.703 1.00 0.00 H new ATOM 961 N ASN A 65 3.811 -2.026 2.324 1.00 0.00 N ATOM 962 CA ASN A 65 3.599 -3.453 2.147 1.00 0.00 C ATOM 963 C ASN A 65 3.027 -4.043 3.438 1.00 0.00 C ATOM 964 O ASN A 65 2.321 -5.049 3.405 1.00 0.00 O ATOM 965 CB ASN A 65 4.915 -4.171 1.842 1.00 0.00 C ATOM 966 CG ASN A 65 4.977 -4.600 0.374 1.00 0.00 C ATOM 967 OD1 ASN A 65 4.014 -4.504 -0.369 1.00 0.00 O ATOM 968 ND2 ASN A 65 6.161 -5.077 0.000 1.00 0.00 N ATOM 0 H ASN A 65 3.265 -1.603 3.075 1.00 0.00 H new ATOM 0 HA ASN A 65 2.911 -3.591 1.313 1.00 0.00 H new ATOM 0 HB2 ASN A 65 5.754 -3.513 2.068 1.00 0.00 H new ATOM 0 HB3 ASN A 65 5.014 -5.046 2.485 1.00 0.00 H new ATOM 0 HD21 ASN A 65 6.305 -5.390 -0.960 1.00 0.00 H new ATOM 0 HD22 ASN A 65 6.925 -5.130 0.673 1.00 0.00 H new ATOM 975 N GLY A 66 3.354 -3.391 4.545 1.00 0.00 N ATOM 976 CA GLY A 66 2.882 -3.839 5.844 1.00 0.00 C ATOM 977 C GLY A 66 3.895 -3.504 6.940 1.00 0.00 C ATOM 978 O GLY A 66 4.185 -4.337 7.798 1.00 0.00 O ATOM 0 H GLY A 66 3.940 -2.556 4.569 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.926 -3.367 6.070 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.708 -4.915 5.821 1.00 0.00 H new ATOM 982 N ASP A 67 4.405 -2.283 6.877 1.00 0.00 N ATOM 983 CA ASP A 67 5.380 -1.828 7.854 1.00 0.00 C ATOM 984 C ASP A 67 4.888 -0.527 8.491 1.00 0.00 C ATOM 985 O ASP A 67 5.091 0.554 7.940 1.00 0.00 O ATOM 986 CB ASP A 67 6.732 -1.550 7.195 1.00 0.00 C ATOM 987 CG ASP A 67 7.894 -2.396 7.720 1.00 0.00 C ATOM 988 OD1 ASP A 67 8.167 -2.293 8.936 1.00 0.00 O ATOM 989 OD2 ASP A 67 8.482 -3.127 6.894 1.00 0.00 O ATOM 0 H ASP A 67 4.162 -1.595 6.165 1.00 0.00 H new ATOM 0 HA ASP A 67 5.498 -2.612 8.602 1.00 0.00 H new ATOM 0 HB2 ASP A 67 6.637 -1.716 6.122 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.977 -0.497 7.334 1.00 0.00 H new ATOM 994 N VAL A 68 4.250 -0.674 9.643 1.00 0.00 N ATOM 995 CA VAL A 68 3.728 0.477 10.361 1.00 0.00 C ATOM 996 C VAL A 68 4.778 1.589 10.367 1.00 0.00 C ATOM 997 O VAL A 68 4.455 2.755 10.145 1.00 0.00 O ATOM 998 CB VAL A 68 3.289 0.061 11.767 1.00 0.00 C ATOM 999 CG1 VAL A 68 3.315 1.254 12.724 1.00 0.00 C ATOM 1000 CG2 VAL A 68 1.904 -0.589 11.739 1.00 0.00 C ATOM 0 H VAL A 68 4.083 -1.572 10.097 1.00 0.00 H new ATOM 0 HA VAL A 68 2.843 0.870 9.861 1.00 0.00 H new ATOM 0 HB VAL A 68 3.999 -0.680 12.135 1.00 0.00 H new ATOM 0 HG11 VAL A 68 2.999 0.932 13.716 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.327 1.655 12.778 1.00 0.00 H new ATOM 0 HG13 VAL A 68 2.638 2.027 12.361 1.00 0.00 H new ATOM 0 HG21 VAL A 68 1.616 -0.875 12.751 1.00 0.00 H new ATOM 0 HG22 VAL A 68 1.177 0.120 11.342 1.00 0.00 H new ATOM 0 HG23 VAL A 68 1.931 -1.475 11.105 1.00 0.00 H new ATOM 1010 N ASN A 69 6.015 1.189 10.624 1.00 0.00 N ATOM 1011 CA ASN A 69 7.115 2.138 10.662 1.00 0.00 C ATOM 1012 C ASN A 69 7.223 2.842 9.308 1.00 0.00 C ATOM 1013 O ASN A 69 7.090 4.062 9.227 1.00 0.00 O ATOM 1014 CB ASN A 69 8.444 1.430 10.934 1.00 0.00 C ATOM 1015 CG ASN A 69 8.281 0.350 12.005 1.00 0.00 C ATOM 1016 OD1 ASN A 69 7.904 -0.778 11.734 1.00 0.00 O ATOM 1017 ND2 ASN A 69 8.585 0.757 13.234 1.00 0.00 N ATOM 0 H ASN A 69 6.280 0.221 10.808 1.00 0.00 H new ATOM 0 HA ASN A 69 6.916 2.852 11.461 1.00 0.00 H new ATOM 0 HB2 ASN A 69 8.816 0.981 10.013 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.188 2.158 11.257 1.00 0.00 H new ATOM 0 HD21 ASN A 69 8.508 0.110 14.019 1.00 0.00 H new ATOM 0 HD22 ASN A 69 8.895 1.716 13.392 1.00 0.00 H new ATOM 1024 N ARG A 70 7.463 2.043 8.279 1.00 0.00 N ATOM 1025 CA ARG A 70 7.590 2.574 6.933 1.00 0.00 C ATOM 1026 C ARG A 70 6.389 3.460 6.596 1.00 0.00 C ATOM 1027 O ARG A 70 6.554 4.577 6.109 1.00 0.00 O ATOM 1028 CB ARG A 70 7.688 1.447 5.903 1.00 0.00 C ATOM 1029 CG ARG A 70 8.867 0.523 6.212 1.00 0.00 C ATOM 1030 CD ARG A 70 10.087 0.887 5.363 1.00 0.00 C ATOM 1031 NE ARG A 70 11.212 -0.020 5.677 1.00 0.00 N ATOM 1032 CZ ARG A 70 12.419 0.052 5.100 1.00 0.00 C ATOM 1033 NH1 ARG A 70 12.665 0.990 4.175 1.00 0.00 N ATOM 1034 NH2 ARG A 70 13.381 -0.814 5.448 1.00 0.00 N ATOM 0 H ARG A 70 7.573 1.031 8.351 1.00 0.00 H new ATOM 0 HA ARG A 70 8.505 3.166 6.895 1.00 0.00 H new ATOM 0 HB2 ARG A 70 6.762 0.872 5.899 1.00 0.00 H new ATOM 0 HB3 ARG A 70 7.805 1.870 4.905 1.00 0.00 H new ATOM 0 HG2 ARG A 70 9.121 0.594 7.270 1.00 0.00 H new ATOM 0 HG3 ARG A 70 8.582 -0.512 6.021 1.00 0.00 H new ATOM 0 HD2 ARG A 70 9.837 0.817 4.304 1.00 0.00 H new ATOM 0 HD3 ARG A 70 10.378 1.920 5.554 1.00 0.00 H new ATOM 0 HE ARG A 70 11.059 -0.746 6.377 1.00 0.00 H new ATOM 0 HH11 ARG A 70 11.933 1.649 3.910 1.00 0.00 H new ATOM 0 HH12 ARG A 70 13.584 1.045 3.736 1.00 0.00 H new ATOM 0 HH21 ARG A 70 13.194 -1.528 6.152 1.00 0.00 H new ATOM 0 HH22 ARG A 70 14.300 -0.759 5.009 1.00 0.00 H new ATOM 1048 N ALA A 71 5.206 2.929 6.870 1.00 0.00 N ATOM 1049 CA ALA A 71 3.978 3.658 6.603 1.00 0.00 C ATOM 1050 C ALA A 71 4.095 5.072 7.174 1.00 0.00 C ATOM 1051 O ALA A 71 3.880 6.052 6.463 1.00 0.00 O ATOM 1052 CB ALA A 71 2.791 2.889 7.186 1.00 0.00 C ATOM 0 H ALA A 71 5.072 2.002 7.274 1.00 0.00 H new ATOM 0 HA ALA A 71 3.811 3.749 5.530 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.870 3.436 6.986 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.735 1.903 6.726 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.922 2.780 8.263 1.00 0.00 H new ATOM 1058 N ILE A 72 4.435 5.133 8.453 1.00 0.00 N ATOM 1059 CA ILE A 72 4.583 6.411 9.128 1.00 0.00 C ATOM 1060 C ILE A 72 5.408 7.354 8.250 1.00 0.00 C ATOM 1061 O ILE A 72 4.979 8.469 7.956 1.00 0.00 O ATOM 1062 CB ILE A 72 5.162 6.213 10.530 1.00 0.00 C ATOM 1063 CG1 ILE A 72 4.125 5.591 11.468 1.00 0.00 C ATOM 1064 CG2 ILE A 72 5.721 7.525 11.084 1.00 0.00 C ATOM 1065 CD1 ILE A 72 4.795 4.683 12.501 1.00 0.00 C ATOM 0 H ILE A 72 4.612 4.318 9.040 1.00 0.00 H new ATOM 0 HA ILE A 72 3.610 6.880 9.274 1.00 0.00 H new ATOM 0 HB ILE A 72 5.995 5.513 10.459 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.570 6.379 11.977 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.403 5.017 10.888 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.126 7.355 12.082 1.00 0.00 H new ATOM 0 HG22 ILE A 72 6.512 7.889 10.428 1.00 0.00 H new ATOM 0 HG23 ILE A 72 4.924 8.266 11.137 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.036 4.254 13.155 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.328 3.882 11.990 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.499 5.266 13.096 1.00 0.00 H new ATOM 1077 N ASN A 73 6.578 6.872 7.856 1.00 0.00 N ATOM 1078 CA ASN A 73 7.467 7.658 7.018 1.00 0.00 C ATOM 1079 C ASN A 73 6.678 8.227 5.837 1.00 0.00 C ATOM 1080 O ASN A 73 6.984 9.312 5.346 1.00 0.00 O ATOM 1081 CB ASN A 73 8.600 6.797 6.457 1.00 0.00 C ATOM 1082 CG ASN A 73 9.925 7.113 7.154 1.00 0.00 C ATOM 1083 OD1 ASN A 73 10.663 8.005 6.768 1.00 0.00 O ATOM 1084 ND2 ASN A 73 10.185 6.334 8.201 1.00 0.00 N ATOM 0 H ASN A 73 6.931 5.947 8.102 1.00 0.00 H new ATOM 0 HA ASN A 73 7.888 8.455 7.630 1.00 0.00 H new ATOM 0 HB2 ASN A 73 8.359 5.742 6.588 1.00 0.00 H new ATOM 0 HB3 ASN A 73 8.698 6.971 5.386 1.00 0.00 H new ATOM 0 HD21 ASN A 73 11.045 6.466 8.734 1.00 0.00 H new ATOM 0 HD22 ASN A 73 9.524 5.605 8.471 1.00 0.00 H new ATOM 1091 N VAL A 74 5.676 7.469 5.416 1.00 0.00 N ATOM 1092 CA VAL A 74 4.840 7.884 4.302 1.00 0.00 C ATOM 1093 C VAL A 74 3.749 8.827 4.813 1.00 0.00 C ATOM 1094 O VAL A 74 3.595 9.937 4.305 1.00 0.00 O ATOM 1095 CB VAL A 74 4.280 6.656 3.582 1.00 0.00 C ATOM 1096 CG1 VAL A 74 3.444 7.066 2.368 1.00 0.00 C ATOM 1097 CG2 VAL A 74 5.402 5.698 3.177 1.00 0.00 C ATOM 0 H VAL A 74 5.424 6.570 5.826 1.00 0.00 H new ATOM 0 HA VAL A 74 5.428 8.434 3.567 1.00 0.00 H new ATOM 0 HB VAL A 74 3.626 6.130 4.277 1.00 0.00 H new ATOM 0 HG11 VAL A 74 3.058 6.174 1.874 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.612 7.690 2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 74 4.066 7.626 1.670 1.00 0.00 H new ATOM 0 HG21 VAL A 74 4.976 4.834 2.667 1.00 0.00 H new ATOM 0 HG22 VAL A 74 6.094 6.210 2.508 1.00 0.00 H new ATOM 0 HG23 VAL A 74 5.937 5.367 4.067 1.00 0.00 H new ATOM 1107 N LEU A 75 3.020 8.351 5.811 1.00 0.00 N ATOM 1108 CA LEU A 75 1.947 9.138 6.396 1.00 0.00 C ATOM 1109 C LEU A 75 2.448 10.560 6.658 1.00 0.00 C ATOM 1110 O LEU A 75 1.879 11.525 6.151 1.00 0.00 O ATOM 1111 CB LEU A 75 1.390 8.443 7.641 1.00 0.00 C ATOM 1112 CG LEU A 75 0.314 7.385 7.393 1.00 0.00 C ATOM 1113 CD1 LEU A 75 0.372 6.284 8.454 1.00 0.00 C ATOM 1114 CD2 LEU A 75 -1.073 8.023 7.305 1.00 0.00 C ATOM 0 H LEU A 75 3.151 7.430 6.230 1.00 0.00 H new ATOM 0 HA LEU A 75 1.110 9.217 5.702 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.218 7.973 8.172 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.978 9.204 8.304 1.00 0.00 H new ATOM 0 HG LEU A 75 0.514 6.915 6.430 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.404 5.545 8.254 1.00 0.00 H new ATOM 0 HD12 LEU A 75 1.349 5.802 8.425 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.212 6.720 9.440 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.819 7.248 7.128 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.297 8.536 8.240 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -1.092 8.740 6.484 1.00 0.00 H new ATOM 1126 N LEU A 76 3.508 10.643 7.449 1.00 0.00 N ATOM 1127 CA LEU A 76 4.092 11.931 7.784 1.00 0.00 C ATOM 1128 C LEU A 76 4.395 12.699 6.496 1.00 0.00 C ATOM 1129 O LEU A 76 3.808 13.749 6.242 1.00 0.00 O ATOM 1130 CB LEU A 76 5.309 11.747 8.692 1.00 0.00 C ATOM 1131 CG LEU A 76 5.041 11.096 10.050 1.00 0.00 C ATOM 1132 CD1 LEU A 76 6.319 10.485 10.627 1.00 0.00 C ATOM 1133 CD2 LEU A 76 4.394 12.090 11.017 1.00 0.00 C ATOM 0 H LEU A 76 3.977 9.840 7.867 1.00 0.00 H new ATOM 0 HA LEU A 76 3.386 12.533 8.355 1.00 0.00 H new ATOM 0 HB2 LEU A 76 6.045 11.144 8.161 1.00 0.00 H new ATOM 0 HB3 LEU A 76 5.761 12.724 8.863 1.00 0.00 H new ATOM 0 HG LEU A 76 4.332 10.281 9.904 1.00 0.00 H new ATOM 0 HD11 LEU A 76 6.100 10.029 11.593 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.699 9.725 9.944 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.069 11.265 10.756 1.00 0.00 H new ATOM 0 HD21 LEU A 76 4.214 11.601 11.975 1.00 0.00 H new ATOM 0 HD22 LEU A 76 5.059 12.941 11.163 1.00 0.00 H new ATOM 0 HD23 LEU A 76 3.447 12.436 10.603 1.00 0.00 H new