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 64 CYS SG : rot -76:sc= -2.84! USER MOD Set 1.2: A 65 ASN : amide:sc= -2.23! C(o=-5.1!,f=-20!) USER MOD Set 2.1: A 50 THR OG1 : rot 46:sc= -0.0307 USER MOD Set 2.2: A 57 CYS SG : rot 117:sc= -2.31 USER MOD Single : A 42 LYS NZ :NH3+ -174:sc= 0.293 (180deg=0.282) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.12 K(o=-1.1,f=-1.6) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc=-0.000478 K(o=-0.00048,f=-0.76) USER MOD Single : A 54 GLN : amide:sc=-0.00947 X(o=-0.0095,f=-0.14) USER MOD Single : A 62 HIS : no HD1:sc= -0.0463 X(o=-0.046,f=0) USER MOD Single : A 69 ASN : amide:sc= 0.0564 X(o=0.056,f=-0.23) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 527 N ALA A 37 -5.317 -10.098 9.468 1.00 0.00 N ATOM 528 CA ALA A 37 -5.225 -9.691 10.860 1.00 0.00 C ATOM 529 C ALA A 37 -3.908 -8.945 11.083 1.00 0.00 C ATOM 530 O ALA A 37 -3.874 -7.936 11.785 1.00 0.00 O ATOM 531 CB ALA A 37 -5.359 -10.920 11.761 1.00 0.00 C ATOM 0 HA ALA A 37 -6.037 -9.010 11.115 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.290 -10.615 12.805 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.323 -11.397 11.585 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.559 -11.625 11.536 1.00 0.00 H new ATOM 537 N ASP A 38 -2.856 -9.471 10.473 1.00 0.00 N ATOM 538 CA ASP A 38 -1.540 -8.868 10.597 1.00 0.00 C ATOM 539 C ASP A 38 -1.631 -7.381 10.246 1.00 0.00 C ATOM 540 O ASP A 38 -1.421 -6.524 11.102 1.00 0.00 O ATOM 541 CB ASP A 38 -0.543 -9.520 9.637 1.00 0.00 C ATOM 542 CG ASP A 38 -0.398 -11.035 9.788 1.00 0.00 C ATOM 543 OD1 ASP A 38 -0.664 -11.523 10.908 1.00 0.00 O ATOM 544 OD2 ASP A 38 -0.023 -11.673 8.779 1.00 0.00 O ATOM 0 H ASP A 38 -2.888 -10.308 9.891 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.199 -9.010 11.622 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -0.849 -9.299 8.614 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.434 -9.060 9.784 1.00 0.00 H new ATOM 549 N PHE A 39 -1.944 -7.121 8.985 1.00 0.00 N ATOM 550 CA PHE A 39 -2.065 -5.753 8.510 1.00 0.00 C ATOM 551 C PHE A 39 -3.101 -4.979 9.328 1.00 0.00 C ATOM 552 O PHE A 39 -2.875 -3.825 9.690 1.00 0.00 O ATOM 553 CB PHE A 39 -2.531 -5.824 7.055 1.00 0.00 C ATOM 554 CG PHE A 39 -2.750 -4.457 6.404 1.00 0.00 C ATOM 555 CD1 PHE A 39 -3.941 -3.817 6.552 1.00 0.00 C ATOM 556 CD2 PHE A 39 -1.755 -3.881 5.678 1.00 0.00 C ATOM 557 CE1 PHE A 39 -4.145 -2.548 5.948 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.959 -2.612 5.075 1.00 0.00 C ATOM 559 CZ PHE A 39 -3.150 -1.973 5.222 1.00 0.00 C ATOM 0 H PHE A 39 -2.118 -7.835 8.277 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.108 -5.240 8.606 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.793 -6.377 6.474 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.462 -6.390 7.010 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.732 -4.274 7.129 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -0.809 -4.389 5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.091 -2.040 6.065 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.168 -2.154 4.499 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.306 -1.008 4.762 1.00 0.00 H new ATOM 569 N GLU A 40 -4.215 -5.645 9.595 1.00 0.00 N ATOM 570 CA GLU A 40 -5.286 -5.033 10.363 1.00 0.00 C ATOM 571 C GLU A 40 -4.736 -4.438 11.660 1.00 0.00 C ATOM 572 O GLU A 40 -4.869 -3.240 11.903 1.00 0.00 O ATOM 573 CB GLU A 40 -6.399 -6.043 10.651 1.00 0.00 C ATOM 574 CG GLU A 40 -7.438 -6.049 9.528 1.00 0.00 C ATOM 575 CD GLU A 40 -8.114 -4.682 9.399 1.00 0.00 C ATOM 576 OE1 GLU A 40 -8.994 -4.402 10.241 1.00 0.00 O ATOM 577 OE2 GLU A 40 -7.735 -3.948 8.461 1.00 0.00 O ATOM 0 H GLU A 40 -4.399 -6.602 9.293 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.717 -4.226 9.771 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.971 -7.040 10.761 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.882 -5.797 11.597 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.958 -6.312 8.585 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.190 -6.813 9.727 1.00 0.00 H new ATOM 584 N GLU A 41 -4.130 -5.303 12.461 1.00 0.00 N ATOM 585 CA GLU A 41 -3.560 -4.878 13.727 1.00 0.00 C ATOM 586 C GLU A 41 -2.631 -3.680 13.516 1.00 0.00 C ATOM 587 O GLU A 41 -2.608 -2.758 14.329 1.00 0.00 O ATOM 588 CB GLU A 41 -2.821 -6.031 14.411 1.00 0.00 C ATOM 589 CG GLU A 41 -3.461 -6.369 15.759 1.00 0.00 C ATOM 590 CD GLU A 41 -3.552 -5.128 16.649 1.00 0.00 C ATOM 591 OE1 GLU A 41 -2.475 -4.619 17.026 1.00 0.00 O ATOM 592 OE2 GLU A 41 -4.698 -4.717 16.933 1.00 0.00 O ATOM 0 H GLU A 41 -4.022 -6.296 12.257 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.374 -4.571 14.384 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.836 -6.910 13.767 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.775 -5.761 14.558 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.458 -6.780 15.599 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.875 -7.139 16.261 1.00 0.00 H new ATOM 599 N LYS A 42 -1.889 -3.734 12.420 1.00 0.00 N ATOM 600 CA LYS A 42 -0.961 -2.665 12.091 1.00 0.00 C ATOM 601 C LYS A 42 -1.746 -1.383 11.808 1.00 0.00 C ATOM 602 O LYS A 42 -1.423 -0.322 12.341 1.00 0.00 O ATOM 603 CB LYS A 42 -0.041 -3.088 10.945 1.00 0.00 C ATOM 604 CG LYS A 42 0.964 -4.145 11.409 1.00 0.00 C ATOM 605 CD LYS A 42 2.259 -4.065 10.598 1.00 0.00 C ATOM 606 CE LYS A 42 3.288 -5.075 11.107 1.00 0.00 C ATOM 607 NZ LYS A 42 4.662 -4.591 10.848 1.00 0.00 N ATOM 0 H LYS A 42 -1.911 -4.501 11.748 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.304 -2.457 12.936 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.637 -3.484 10.123 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.492 -2.218 10.562 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.184 -4.003 12.467 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.527 -5.138 11.305 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.046 -4.256 9.546 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.671 -3.058 10.662 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.149 -5.237 12.176 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.136 -6.036 10.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.345 -5.331 11.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.765 -4.362 9.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.843 -3.739 11.417 1.00 0.00 H new ATOM 621 N VAL A 43 -2.763 -1.522 10.971 1.00 0.00 N ATOM 622 CA VAL A 43 -3.597 -0.388 10.611 1.00 0.00 C ATOM 623 C VAL A 43 -3.996 0.369 11.879 1.00 0.00 C ATOM 624 O VAL A 43 -3.814 1.583 11.964 1.00 0.00 O ATOM 625 CB VAL A 43 -4.802 -0.863 9.795 1.00 0.00 C ATOM 626 CG1 VAL A 43 -5.721 0.309 9.443 1.00 0.00 C ATOM 627 CG2 VAL A 43 -4.352 -1.605 8.535 1.00 0.00 C ATOM 0 H VAL A 43 -3.029 -2.403 10.531 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.045 0.306 9.978 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.370 -1.561 10.410 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.569 -0.055 8.863 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.082 0.777 10.359 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.168 1.042 8.855 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.227 -1.932 7.973 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.751 -0.939 7.916 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.757 -2.473 8.817 1.00 0.00 H new ATOM 637 N LYS A 44 -4.531 -0.378 12.833 1.00 0.00 N ATOM 638 CA LYS A 44 -4.956 0.208 14.093 1.00 0.00 C ATOM 639 C LYS A 44 -3.770 0.921 14.745 1.00 0.00 C ATOM 640 O LYS A 44 -3.866 2.094 15.101 1.00 0.00 O ATOM 641 CB LYS A 44 -5.603 -0.853 14.986 1.00 0.00 C ATOM 642 CG LYS A 44 -7.094 -0.999 14.671 1.00 0.00 C ATOM 643 CD LYS A 44 -7.757 -2.004 15.615 1.00 0.00 C ATOM 644 CE LYS A 44 -9.172 -2.347 15.145 1.00 0.00 C ATOM 645 NZ LYS A 44 -10.148 -2.130 16.236 1.00 0.00 N ATOM 0 H LYS A 44 -4.680 -1.384 12.759 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.726 0.961 13.923 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.102 -1.810 14.842 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.474 -0.580 16.033 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.585 -0.030 14.762 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.221 -1.325 13.639 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.156 -2.912 15.665 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -7.795 -1.591 16.623 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -9.435 -1.730 14.286 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.210 -3.385 14.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.103 -2.368 15.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.905 -2.737 17.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.123 -1.133 16.531 1.00 0.00 H new ATOM 659 N GLN A 45 -2.679 0.181 14.882 1.00 0.00 N ATOM 660 CA GLN A 45 -1.476 0.728 15.485 1.00 0.00 C ATOM 661 C GLN A 45 -1.150 2.094 14.877 1.00 0.00 C ATOM 662 O GLN A 45 -0.750 3.014 15.589 1.00 0.00 O ATOM 663 CB GLN A 45 -0.298 -0.236 15.330 1.00 0.00 C ATOM 664 CG GLN A 45 0.043 -0.906 16.662 1.00 0.00 C ATOM 665 CD GLN A 45 0.978 -0.026 17.495 1.00 0.00 C ATOM 666 OE1 GLN A 45 0.588 0.990 18.046 1.00 0.00 O ATOM 667 NE2 GLN A 45 2.229 -0.472 17.555 1.00 0.00 N ATOM 0 H GLN A 45 -2.603 -0.792 14.586 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.657 0.861 16.552 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.542 -0.997 14.588 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.572 0.305 14.958 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.873 -1.100 17.220 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.515 -1.871 16.477 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.488 -1.331 17.070 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.930 0.045 18.087 1.00 0.00 H new ATOM 676 N LEU A 46 -1.334 2.182 13.568 1.00 0.00 N ATOM 677 CA LEU A 46 -1.065 3.420 12.857 1.00 0.00 C ATOM 678 C LEU A 46 -2.003 4.513 13.372 1.00 0.00 C ATOM 679 O LEU A 46 -1.549 5.531 13.893 1.00 0.00 O ATOM 680 CB LEU A 46 -1.151 3.199 11.345 1.00 0.00 C ATOM 681 CG LEU A 46 0.106 2.635 10.678 1.00 0.00 C ATOM 682 CD1 LEU A 46 -0.206 2.114 9.273 1.00 0.00 C ATOM 683 CD2 LEU A 46 1.233 3.669 10.669 1.00 0.00 C ATOM 0 H LEU A 46 -1.666 1.416 12.981 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.046 3.756 13.050 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.981 2.522 11.143 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.394 4.150 10.872 1.00 0.00 H new ATOM 0 HG LEU A 46 0.454 1.786 11.267 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.704 1.719 8.821 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.953 1.323 9.336 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.591 2.929 8.660 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.114 3.243 10.190 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.912 4.553 10.118 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.477 3.950 11.693 1.00 0.00 H new ATOM 695 N ILE A 47 -3.294 4.267 13.208 1.00 0.00 N ATOM 696 CA ILE A 47 -4.300 5.217 13.650 1.00 0.00 C ATOM 697 C ILE A 47 -3.986 5.658 15.081 1.00 0.00 C ATOM 698 O ILE A 47 -4.348 6.760 15.489 1.00 0.00 O ATOM 699 CB ILE A 47 -5.703 4.631 13.481 1.00 0.00 C ATOM 700 CG1 ILE A 47 -6.125 4.631 12.011 1.00 0.00 C ATOM 701 CG2 ILE A 47 -6.714 5.362 14.368 1.00 0.00 C ATOM 702 CD1 ILE A 47 -7.027 3.436 11.698 1.00 0.00 C ATOM 0 H ILE A 47 -3.667 3.422 12.775 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.277 6.112 13.028 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.680 3.592 13.809 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.650 5.558 11.780 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.240 4.599 11.375 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.703 4.926 14.228 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -6.419 5.265 15.413 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.741 6.417 14.095 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.312 3.461 10.646 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.490 2.511 11.907 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.922 3.484 12.318 1.00 0.00 H new ATOM 714 N ASP A 48 -3.315 4.773 15.804 1.00 0.00 N ATOM 715 CA ASP A 48 -2.948 5.056 17.181 1.00 0.00 C ATOM 716 C ASP A 48 -1.623 5.822 17.204 1.00 0.00 C ATOM 717 O ASP A 48 -1.418 6.690 18.051 1.00 0.00 O ATOM 718 CB ASP A 48 -2.761 3.764 17.979 1.00 0.00 C ATOM 719 CG ASP A 48 -3.643 3.638 19.222 1.00 0.00 C ATOM 720 OD1 ASP A 48 -4.869 3.832 19.070 1.00 0.00 O ATOM 721 OD2 ASP A 48 -3.073 3.351 20.296 1.00 0.00 O ATOM 0 H ASP A 48 -3.016 3.860 15.462 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.749 5.643 17.629 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.961 2.917 17.323 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.717 3.691 18.284 1.00 0.00 H new ATOM 726 N ILE A 49 -0.758 5.472 16.263 1.00 0.00 N ATOM 727 CA ILE A 49 0.541 6.115 16.165 1.00 0.00 C ATOM 728 C ILE A 49 0.394 7.440 15.414 1.00 0.00 C ATOM 729 O ILE A 49 0.487 8.510 16.012 1.00 0.00 O ATOM 730 CB ILE A 49 1.564 5.164 15.539 1.00 0.00 C ATOM 731 CG1 ILE A 49 1.708 3.889 16.373 1.00 0.00 C ATOM 732 CG2 ILE A 49 2.907 5.865 15.328 1.00 0.00 C ATOM 733 CD1 ILE A 49 1.954 2.673 15.477 1.00 0.00 C ATOM 0 H ILE A 49 -0.932 4.752 15.562 1.00 0.00 H new ATOM 0 HA ILE A 49 0.925 6.351 17.157 1.00 0.00 H new ATOM 0 HB ILE A 49 1.198 4.867 14.556 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.534 4.001 17.075 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.806 3.733 16.964 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.616 5.167 14.882 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.772 6.719 14.664 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.292 6.210 16.288 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.053 1.780 16.094 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.115 2.550 14.792 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.870 2.822 14.905 1.00 0.00 H new ATOM 745 N THR A 50 0.167 7.324 14.114 1.00 0.00 N ATOM 746 CA THR A 50 0.006 8.500 13.275 1.00 0.00 C ATOM 747 C THR A 50 -1.134 9.376 13.797 1.00 0.00 C ATOM 748 O THR A 50 -0.898 10.341 14.522 1.00 0.00 O ATOM 749 CB THR A 50 -0.202 8.027 11.834 1.00 0.00 C ATOM 750 OG1 THR A 50 -0.732 6.712 11.973 1.00 0.00 O ATOM 751 CG2 THR A 50 1.118 7.821 11.089 1.00 0.00 C ATOM 0 H THR A 50 0.091 6.434 13.621 1.00 0.00 H new ATOM 0 HA THR A 50 0.895 9.130 13.301 1.00 0.00 H new ATOM 0 HB THR A 50 -0.811 8.755 11.298 1.00 0.00 H new ATOM 0 HG1 THR A 50 -1.436 6.713 12.655 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.913 7.486 10.072 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.668 8.761 11.057 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.714 7.069 11.606 1.00 0.00 H new ATOM 759 N GLY A 51 -2.347 9.008 13.409 1.00 0.00 N ATOM 760 CA GLY A 51 -3.524 9.749 13.829 1.00 0.00 C ATOM 761 C GLY A 51 -4.460 10.008 12.647 1.00 0.00 C ATOM 762 O GLY A 51 -5.585 10.470 12.831 1.00 0.00 O ATOM 0 H GLY A 51 -2.540 8.206 12.808 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.053 9.190 14.601 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.222 10.698 14.273 1.00 0.00 H new ATOM 766 N LYS A 52 -3.960 9.700 11.459 1.00 0.00 N ATOM 767 CA LYS A 52 -4.737 9.894 10.247 1.00 0.00 C ATOM 768 C LYS A 52 -5.940 8.949 10.261 1.00 0.00 C ATOM 769 O LYS A 52 -6.144 8.211 11.224 1.00 0.00 O ATOM 770 CB LYS A 52 -3.849 9.740 9.011 1.00 0.00 C ATOM 771 CG LYS A 52 -2.616 10.641 9.106 1.00 0.00 C ATOM 772 CD LYS A 52 -2.846 11.963 8.370 1.00 0.00 C ATOM 773 CE LYS A 52 -1.516 12.640 8.031 1.00 0.00 C ATOM 774 NZ LYS A 52 -1.450 12.959 6.587 1.00 0.00 N ATOM 0 H LYS A 52 -3.026 9.317 11.310 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.129 10.910 10.205 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.537 8.700 8.910 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.419 9.990 8.116 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.385 10.839 10.153 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.753 10.129 8.680 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.409 11.781 7.455 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.449 12.628 8.988 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.406 13.553 8.617 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.688 11.985 8.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.541 13.418 6.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.533 12.082 6.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.229 13.601 6.337 1.00 0.00 H new ATOM 788 N ASN A 53 -6.707 9.003 9.181 1.00 0.00 N ATOM 789 CA ASN A 53 -7.884 8.161 9.057 1.00 0.00 C ATOM 790 C ASN A 53 -7.456 6.747 8.659 1.00 0.00 C ATOM 791 O ASN A 53 -6.383 6.558 8.087 1.00 0.00 O ATOM 792 CB ASN A 53 -8.829 8.691 7.977 1.00 0.00 C ATOM 793 CG ASN A 53 -9.466 10.014 8.407 1.00 0.00 C ATOM 794 OD1 ASN A 53 -9.757 10.244 9.569 1.00 0.00 O ATOM 795 ND2 ASN A 53 -9.665 10.868 7.407 1.00 0.00 N ATOM 0 H ASN A 53 -6.536 9.617 8.385 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.399 8.159 10.018 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -8.280 8.833 7.046 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -9.609 7.956 7.778 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -10.085 11.779 7.591 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -9.398 10.612 6.457 1.00 0.00 H new ATOM 802 N GLN A 54 -8.317 5.791 8.976 1.00 0.00 N ATOM 803 CA GLN A 54 -8.041 4.400 8.658 1.00 0.00 C ATOM 804 C GLN A 54 -7.760 4.243 7.162 1.00 0.00 C ATOM 805 O GLN A 54 -6.663 3.847 6.770 1.00 0.00 O ATOM 806 CB GLN A 54 -9.195 3.498 9.097 1.00 0.00 C ATOM 807 CG GLN A 54 -8.740 2.041 9.211 1.00 0.00 C ATOM 808 CD GLN A 54 -9.720 1.226 10.057 1.00 0.00 C ATOM 809 OE1 GLN A 54 -10.082 1.594 11.162 1.00 0.00 O ATOM 810 NE2 GLN A 54 -10.128 0.100 9.478 1.00 0.00 N ATOM 0 H GLN A 54 -9.206 5.952 9.450 1.00 0.00 H new ATOM 0 HA GLN A 54 -7.153 4.091 9.209 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -9.582 3.838 10.058 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -10.012 3.572 8.380 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -8.660 1.602 8.216 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.747 2.000 9.658 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -9.786 -0.149 8.550 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.783 -0.514 9.962 1.00 0.00 H new ATOM 819 N ASP A 55 -8.770 4.563 6.366 1.00 0.00 N ATOM 820 CA ASP A 55 -8.646 4.463 4.922 1.00 0.00 C ATOM 821 C ASP A 55 -7.259 4.951 4.498 1.00 0.00 C ATOM 822 O ASP A 55 -6.614 4.337 3.650 1.00 0.00 O ATOM 823 CB ASP A 55 -9.689 5.333 4.218 1.00 0.00 C ATOM 824 CG ASP A 55 -11.142 4.911 4.443 1.00 0.00 C ATOM 825 OD1 ASP A 55 -11.337 3.914 5.172 1.00 0.00 O ATOM 826 OD2 ASP A 55 -12.025 5.594 3.881 1.00 0.00 O ATOM 0 H ASP A 55 -9.678 4.892 6.694 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.798 3.421 4.642 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.569 6.362 4.556 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.485 5.323 3.147 1.00 0.00 H new ATOM 831 N GLU A 56 -6.841 6.050 5.110 1.00 0.00 N ATOM 832 CA GLU A 56 -5.543 6.627 4.806 1.00 0.00 C ATOM 833 C GLU A 56 -4.426 5.738 5.355 1.00 0.00 C ATOM 834 O GLU A 56 -3.469 5.429 4.647 1.00 0.00 O ATOM 835 CB GLU A 56 -5.433 8.049 5.359 1.00 0.00 C ATOM 836 CG GLU A 56 -6.528 8.948 4.782 1.00 0.00 C ATOM 837 CD GLU A 56 -5.977 9.835 3.663 1.00 0.00 C ATOM 838 OE1 GLU A 56 -5.444 9.257 2.691 1.00 0.00 O ATOM 839 OE2 GLU A 56 -6.101 11.070 3.806 1.00 0.00 O ATOM 0 H GLU A 56 -7.378 6.555 5.814 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.437 6.684 3.723 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.511 8.027 6.446 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.454 8.462 5.118 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.342 8.334 4.397 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.946 9.571 5.573 1.00 0.00 H new ATOM 846 N CYS A 57 -4.584 5.351 6.612 1.00 0.00 N ATOM 847 CA CYS A 57 -3.600 4.503 7.264 1.00 0.00 C ATOM 848 C CYS A 57 -3.444 3.225 6.438 1.00 0.00 C ATOM 849 O CYS A 57 -2.327 2.772 6.194 1.00 0.00 O ATOM 850 CB CYS A 57 -3.985 4.201 8.714 1.00 0.00 C ATOM 851 SG CYS A 57 -3.389 5.539 9.811 1.00 0.00 S ATOM 0 H CYS A 57 -5.379 5.609 7.197 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.643 5.023 7.312 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.067 4.105 8.799 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.555 3.248 9.022 1.00 0.00 H new ATOM 0 HG CYS A 57 -4.405 6.127 10.370 1.00 0.00 H new ATOM 857 N VAL A 58 -4.581 2.680 6.029 1.00 0.00 N ATOM 858 CA VAL A 58 -4.584 1.463 5.235 1.00 0.00 C ATOM 859 C VAL A 58 -3.804 1.702 3.941 1.00 0.00 C ATOM 860 O VAL A 58 -2.959 0.891 3.563 1.00 0.00 O ATOM 861 CB VAL A 58 -6.023 1.003 4.989 1.00 0.00 C ATOM 862 CG1 VAL A 58 -6.056 -0.239 4.096 1.00 0.00 C ATOM 863 CG2 VAL A 58 -6.750 0.748 6.311 1.00 0.00 C ATOM 0 H VAL A 58 -5.506 3.059 6.233 1.00 0.00 H new ATOM 0 HA VAL A 58 -4.085 0.656 5.771 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.547 1.804 4.468 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -7.090 -0.545 3.937 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.594 -0.009 3.136 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.508 -1.048 4.578 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.770 0.422 6.108 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.226 -0.027 6.871 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.772 1.667 6.897 1.00 0.00 H new ATOM 873 N ILE A 59 -4.113 2.818 3.298 1.00 0.00 N ATOM 874 CA ILE A 59 -3.451 3.173 2.054 1.00 0.00 C ATOM 875 C ILE A 59 -1.946 3.300 2.301 1.00 0.00 C ATOM 876 O ILE A 59 -1.142 2.756 1.546 1.00 0.00 O ATOM 877 CB ILE A 59 -4.083 4.429 1.450 1.00 0.00 C ATOM 878 CG1 ILE A 59 -5.553 4.188 1.101 1.00 0.00 C ATOM 879 CG2 ILE A 59 -3.281 4.921 0.244 1.00 0.00 C ATOM 880 CD1 ILE A 59 -6.367 5.477 1.236 1.00 0.00 C ATOM 0 H ILE A 59 -4.813 3.489 3.615 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.588 2.387 1.312 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.055 5.220 2.199 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.631 3.809 0.082 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.966 3.422 1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.752 5.814 -0.166 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -2.264 5.157 0.556 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.255 4.142 -0.518 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.408 5.278 0.982 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -6.306 5.840 2.262 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.967 6.233 0.560 1.00 0.00 H new ATOM 892 N ALA A 60 -1.611 4.022 3.360 1.00 0.00 N ATOM 893 CA ALA A 60 -0.218 4.227 3.716 1.00 0.00 C ATOM 894 C ALA A 60 0.456 2.869 3.927 1.00 0.00 C ATOM 895 O ALA A 60 1.327 2.477 3.152 1.00 0.00 O ATOM 896 CB ALA A 60 -0.133 5.119 4.956 1.00 0.00 C ATOM 0 H ALA A 60 -2.281 4.472 3.983 1.00 0.00 H new ATOM 0 HA ALA A 60 0.312 4.737 2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 60 0.913 5.273 5.223 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.599 6.082 4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.652 4.639 5.786 1.00 0.00 H new ATOM 902 N LEU A 61 0.026 2.189 4.980 1.00 0.00 N ATOM 903 CA LEU A 61 0.577 0.884 5.303 1.00 0.00 C ATOM 904 C LEU A 61 0.728 0.067 4.018 1.00 0.00 C ATOM 905 O LEU A 61 1.828 -0.372 3.683 1.00 0.00 O ATOM 906 CB LEU A 61 -0.272 0.194 6.373 1.00 0.00 C ATOM 907 CG LEU A 61 0.388 -0.979 7.100 1.00 0.00 C ATOM 908 CD1 LEU A 61 1.788 -0.603 7.590 1.00 0.00 C ATOM 909 CD2 LEU A 61 -0.499 -1.489 8.237 1.00 0.00 C ATOM 0 H LEU A 61 -0.697 2.517 5.620 1.00 0.00 H new ATOM 0 HA LEU A 61 1.572 0.987 5.735 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.562 0.939 7.115 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.189 -0.164 5.906 1.00 0.00 H new ATOM 0 HG LEU A 61 0.504 -1.798 6.390 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.235 -1.455 8.103 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.409 -0.326 6.738 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.719 0.240 8.278 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.006 -2.323 8.737 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.670 -0.686 8.954 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.454 -1.823 7.832 1.00 0.00 H new ATOM 921 N HIS A 62 -0.391 -0.112 3.333 1.00 0.00 N ATOM 922 CA HIS A 62 -0.396 -0.869 2.092 1.00 0.00 C ATOM 923 C HIS A 62 0.657 -0.299 1.140 1.00 0.00 C ATOM 924 O HIS A 62 1.415 -1.049 0.527 1.00 0.00 O ATOM 925 CB HIS A 62 -1.798 -0.896 1.479 1.00 0.00 C ATOM 926 CG HIS A 62 -1.888 -1.676 0.188 1.00 0.00 C ATOM 927 ND1 HIS A 62 -2.340 -2.983 0.133 1.00 0.00 N ATOM 928 CD2 HIS A 62 -1.580 -1.320 -1.092 1.00 0.00 C ATOM 929 CE1 HIS A 62 -2.302 -3.385 -1.129 1.00 0.00 C ATOM 930 NE2 HIS A 62 -1.830 -2.353 -1.886 1.00 0.00 N ATOM 0 H HIS A 62 -1.301 0.254 3.613 1.00 0.00 H new ATOM 0 HA HIS A 62 -0.130 -1.907 2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -2.491 -1.327 2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -2.124 0.128 1.297 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.197 -0.360 -1.406 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -2.594 -4.359 -1.494 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.692 -2.372 -2.896 1.00 0.00 H new ATOM 938 N ASP A 63 0.670 1.023 1.045 1.00 0.00 N ATOM 939 CA ASP A 63 1.618 1.701 0.178 1.00 0.00 C ATOM 940 C ASP A 63 2.988 1.033 0.304 1.00 0.00 C ATOM 941 O ASP A 63 3.603 0.675 -0.699 1.00 0.00 O ATOM 942 CB ASP A 63 1.771 3.171 0.573 1.00 0.00 C ATOM 943 CG ASP A 63 1.910 4.145 -0.599 1.00 0.00 C ATOM 944 OD1 ASP A 63 2.285 3.667 -1.692 1.00 0.00 O ATOM 945 OD2 ASP A 63 1.640 5.345 -0.376 1.00 0.00 O ATOM 0 H ASP A 63 0.039 1.642 1.554 1.00 0.00 H new ATOM 0 HA ASP A 63 1.244 1.638 -0.844 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.906 3.464 1.168 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.647 3.270 1.214 1.00 0.00 H new ATOM 950 N CYS A 64 3.426 0.884 1.546 1.00 0.00 N ATOM 951 CA CYS A 64 4.712 0.264 1.817 1.00 0.00 C ATOM 952 C CYS A 64 4.598 -1.231 1.514 1.00 0.00 C ATOM 953 O CYS A 64 5.187 -1.720 0.551 1.00 0.00 O ATOM 954 CB CYS A 64 5.173 0.523 3.252 1.00 0.00 C ATOM 955 SG CYS A 64 6.951 0.121 3.421 1.00 0.00 S ATOM 0 H CYS A 64 2.913 1.182 2.376 1.00 0.00 H new ATOM 0 HA CYS A 64 5.474 0.706 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.001 1.567 3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.588 -0.081 3.945 1.00 0.00 H new ATOM 0 HG CYS A 64 7.101 -1.169 3.471 1.00 0.00 H new ATOM 961 N ASN A 65 3.837 -1.916 2.354 1.00 0.00 N ATOM 962 CA ASN A 65 3.638 -3.346 2.189 1.00 0.00 C ATOM 963 C ASN A 65 3.003 -3.918 3.457 1.00 0.00 C ATOM 964 O ASN A 65 2.237 -4.879 3.393 1.00 0.00 O ATOM 965 CB ASN A 65 4.970 -4.064 1.961 1.00 0.00 C ATOM 966 CG ASN A 65 6.022 -3.602 2.972 1.00 0.00 C ATOM 967 OD1 ASN A 65 5.971 -2.504 3.502 1.00 0.00 O ATOM 968 ND2 ASN A 65 6.975 -4.498 3.208 1.00 0.00 N ATOM 0 H ASN A 65 3.350 -1.507 3.152 1.00 0.00 H new ATOM 0 HA ASN A 65 2.993 -3.499 1.324 1.00 0.00 H new ATOM 0 HB2 ASN A 65 4.826 -5.141 2.047 1.00 0.00 H new ATOM 0 HB3 ASN A 65 5.323 -3.870 0.948 1.00 0.00 H new ATOM 0 HD21 ASN A 65 7.724 -4.285 3.867 1.00 0.00 H new ATOM 0 HD22 ASN A 65 6.958 -5.399 2.730 1.00 0.00 H new ATOM 975 N GLY A 66 3.344 -3.304 4.581 1.00 0.00 N ATOM 976 CA GLY A 66 2.816 -3.741 5.862 1.00 0.00 C ATOM 977 C GLY A 66 3.791 -3.416 6.996 1.00 0.00 C ATOM 978 O GLY A 66 4.032 -4.248 7.869 1.00 0.00 O ATOM 0 H GLY A 66 3.979 -2.508 4.631 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.859 -3.255 6.050 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.628 -4.814 5.835 1.00 0.00 H new ATOM 982 N ASP A 67 4.325 -2.205 6.945 1.00 0.00 N ATOM 983 CA ASP A 67 5.268 -1.759 7.957 1.00 0.00 C ATOM 984 C ASP A 67 4.733 -0.490 8.622 1.00 0.00 C ATOM 985 O ASP A 67 4.711 0.575 8.007 1.00 0.00 O ATOM 986 CB ASP A 67 6.627 -1.432 7.337 1.00 0.00 C ATOM 987 CG ASP A 67 7.786 -2.306 7.820 1.00 0.00 C ATOM 988 OD1 ASP A 67 8.037 -2.290 9.045 1.00 0.00 O ATOM 989 OD2 ASP A 67 8.395 -2.971 6.954 1.00 0.00 O ATOM 0 H ASP A 67 4.123 -1.518 6.218 1.00 0.00 H new ATOM 0 HA ASP A 67 5.388 -2.562 8.684 1.00 0.00 H new ATOM 0 HB2 ASP A 67 6.547 -1.527 6.254 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.865 -0.390 7.549 1.00 0.00 H new ATOM 994 N VAL A 68 4.317 -0.644 9.871 1.00 0.00 N ATOM 995 CA VAL A 68 3.784 0.477 10.626 1.00 0.00 C ATOM 996 C VAL A 68 4.812 1.610 10.642 1.00 0.00 C ATOM 997 O VAL A 68 4.449 2.783 10.571 1.00 0.00 O ATOM 998 CB VAL A 68 3.380 0.018 12.029 1.00 0.00 C ATOM 999 CG1 VAL A 68 3.396 1.188 13.014 1.00 0.00 C ATOM 1000 CG2 VAL A 68 2.010 -0.664 12.008 1.00 0.00 C ATOM 0 H VAL A 68 4.338 -1.528 10.379 1.00 0.00 H new ATOM 0 HA VAL A 68 2.882 0.862 10.151 1.00 0.00 H new ATOM 0 HB VAL A 68 4.113 -0.714 12.367 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.105 0.835 14.003 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.400 1.611 13.060 1.00 0.00 H new ATOM 0 HG13 VAL A 68 2.695 1.953 12.681 1.00 0.00 H new ATOM 0 HG21 VAL A 68 1.746 -0.981 13.017 1.00 0.00 H new ATOM 0 HG22 VAL A 68 1.260 0.036 11.640 1.00 0.00 H new ATOM 0 HG23 VAL A 68 2.047 -1.534 11.352 1.00 0.00 H new ATOM 1010 N ASN A 69 6.075 1.220 10.734 1.00 0.00 N ATOM 1011 CA ASN A 69 7.158 2.188 10.759 1.00 0.00 C ATOM 1012 C ASN A 69 7.257 2.871 9.394 1.00 0.00 C ATOM 1013 O ASN A 69 7.046 4.078 9.283 1.00 0.00 O ATOM 1014 CB ASN A 69 8.498 1.509 11.047 1.00 0.00 C ATOM 1015 CG ASN A 69 8.330 0.372 12.057 1.00 0.00 C ATOM 1016 OD1 ASN A 69 8.255 0.579 13.257 1.00 0.00 O ATOM 1017 ND2 ASN A 69 8.276 -0.838 11.507 1.00 0.00 N ATOM 0 H ASN A 69 6.372 0.246 10.792 1.00 0.00 H new ATOM 0 HA ASN A 69 6.945 2.912 11.546 1.00 0.00 H new ATOM 0 HB2 ASN A 69 8.918 1.118 10.120 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.206 2.242 11.434 1.00 0.00 H new ATOM 0 HD21 ASN A 69 8.166 -1.662 12.098 1.00 0.00 H new ATOM 0 HD22 ASN A 69 8.345 -0.942 10.495 1.00 0.00 H new ATOM 1024 N ARG A 70 7.579 2.070 8.389 1.00 0.00 N ATOM 1025 CA ARG A 70 7.710 2.582 7.036 1.00 0.00 C ATOM 1026 C ARG A 70 6.481 3.414 6.663 1.00 0.00 C ATOM 1027 O ARG A 70 6.611 4.506 6.111 1.00 0.00 O ATOM 1028 CB ARG A 70 7.870 1.442 6.028 1.00 0.00 C ATOM 1029 CG ARG A 70 9.046 0.538 6.406 1.00 0.00 C ATOM 1030 CD ARG A 70 10.232 0.761 5.466 1.00 0.00 C ATOM 1031 NE ARG A 70 11.371 -0.090 5.878 1.00 0.00 N ATOM 1032 CZ ARG A 70 12.108 0.120 6.977 1.00 0.00 C ATOM 1033 NH1 ARG A 70 11.831 1.156 7.781 1.00 0.00 N ATOM 1034 NH2 ARG A 70 13.122 -0.704 7.271 1.00 0.00 N ATOM 0 H ARG A 70 7.753 1.070 8.485 1.00 0.00 H new ATOM 0 HA ARG A 70 8.602 3.208 7.003 1.00 0.00 H new ATOM 0 HB2 ARG A 70 6.953 0.855 5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 70 8.028 1.853 5.031 1.00 0.00 H new ATOM 0 HG2 ARG A 70 9.349 0.739 7.434 1.00 0.00 H new ATOM 0 HG3 ARG A 70 8.735 -0.506 6.364 1.00 0.00 H new ATOM 0 HD2 ARG A 70 9.944 0.526 4.441 1.00 0.00 H new ATOM 0 HD3 ARG A 70 10.527 1.810 5.482 1.00 0.00 H new ATOM 0 HE ARG A 70 11.610 -0.887 5.288 1.00 0.00 H new ATOM 0 HH11 ARG A 70 11.059 1.784 7.556 1.00 0.00 H new ATOM 0 HH12 ARG A 70 12.392 1.316 8.618 1.00 0.00 H new ATOM 0 HH21 ARG A 70 13.333 -1.492 6.658 1.00 0.00 H new ATOM 0 HH22 ARG A 70 13.683 -0.544 8.108 1.00 0.00 H new ATOM 1048 N ALA A 71 5.317 2.866 6.978 1.00 0.00 N ATOM 1049 CA ALA A 71 4.066 3.544 6.683 1.00 0.00 C ATOM 1050 C ALA A 71 4.095 4.947 7.293 1.00 0.00 C ATOM 1051 O ALA A 71 3.766 5.926 6.624 1.00 0.00 O ATOM 1052 CB ALA A 71 2.896 2.707 7.202 1.00 0.00 C ATOM 0 H ALA A 71 5.214 1.960 7.435 1.00 0.00 H new ATOM 0 HA ALA A 71 3.935 3.655 5.607 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.958 3.216 6.980 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.903 1.731 6.716 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.992 2.576 8.280 1.00 0.00 H new ATOM 1058 N ILE A 72 4.492 5.000 8.556 1.00 0.00 N ATOM 1059 CA ILE A 72 4.568 6.267 9.264 1.00 0.00 C ATOM 1060 C ILE A 72 5.419 7.248 8.455 1.00 0.00 C ATOM 1061 O ILE A 72 5.049 8.410 8.294 1.00 0.00 O ATOM 1062 CB ILE A 72 5.069 6.052 10.694 1.00 0.00 C ATOM 1063 CG1 ILE A 72 3.977 5.435 11.570 1.00 0.00 C ATOM 1064 CG2 ILE A 72 5.611 7.355 11.286 1.00 0.00 C ATOM 1065 CD1 ILE A 72 4.586 4.584 12.686 1.00 0.00 C ATOM 0 H ILE A 72 4.764 4.186 9.107 1.00 0.00 H new ATOM 0 HA ILE A 72 3.577 6.710 9.361 1.00 0.00 H new ATOM 0 HB ILE A 72 5.896 5.343 10.664 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.364 6.225 12.003 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.318 4.820 10.957 1.00 0.00 H new ATOM 0 HG21 ILE A 72 5.961 7.175 12.303 1.00 0.00 H new ATOM 0 HG22 ILE A 72 6.439 7.715 10.676 1.00 0.00 H new ATOM 0 HG23 ILE A 72 4.820 8.104 11.302 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.789 4.157 13.294 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.179 3.781 12.249 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.225 5.207 13.311 1.00 0.00 H new ATOM 1077 N ASN A 73 6.543 6.744 7.967 1.00 0.00 N ATOM 1078 CA ASN A 73 7.449 7.561 7.179 1.00 0.00 C ATOM 1079 C ASN A 73 6.706 8.106 5.957 1.00 0.00 C ATOM 1080 O ASN A 73 7.102 9.122 5.387 1.00 0.00 O ATOM 1081 CB ASN A 73 8.640 6.740 6.681 1.00 0.00 C ATOM 1082 CG ASN A 73 9.900 7.053 7.490 1.00 0.00 C ATOM 1083 OD1 ASN A 73 10.617 8.004 7.228 1.00 0.00 O ATOM 1084 ND2 ASN A 73 10.127 6.202 8.487 1.00 0.00 N ATOM 0 H ASN A 73 6.847 5.780 8.102 1.00 0.00 H new ATOM 0 HA ASN A 73 7.810 8.371 7.813 1.00 0.00 H new ATOM 0 HB2 ASN A 73 8.410 5.677 6.756 1.00 0.00 H new ATOM 0 HB3 ASN A 73 8.818 6.954 5.627 1.00 0.00 H new ATOM 0 HD21 ASN A 73 10.942 6.325 9.087 1.00 0.00 H new ATOM 0 HD22 ASN A 73 9.486 5.426 8.651 1.00 0.00 H new ATOM 1091 N VAL A 74 5.642 7.407 5.591 1.00 0.00 N ATOM 1092 CA VAL A 74 4.840 7.808 4.448 1.00 0.00 C ATOM 1093 C VAL A 74 3.736 8.758 4.913 1.00 0.00 C ATOM 1094 O VAL A 74 3.565 9.840 4.352 1.00 0.00 O ATOM 1095 CB VAL A 74 4.300 6.570 3.728 1.00 0.00 C ATOM 1096 CG1 VAL A 74 3.431 6.967 2.533 1.00 0.00 C ATOM 1097 CG2 VAL A 74 5.440 5.647 3.294 1.00 0.00 C ATOM 0 H VAL A 74 5.317 6.565 6.066 1.00 0.00 H new ATOM 0 HA VAL A 74 5.450 8.349 3.724 1.00 0.00 H new ATOM 0 HB VAL A 74 3.673 6.020 4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 74 3.060 6.069 2.039 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.588 7.566 2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 74 4.025 7.550 1.829 1.00 0.00 H new ATOM 0 HG21 VAL A 74 5.029 4.775 2.785 1.00 0.00 H new ATOM 0 HG22 VAL A 74 6.104 6.183 2.616 1.00 0.00 H new ATOM 0 HG23 VAL A 74 6.001 5.324 4.171 1.00 0.00 H new ATOM 1107 N LEU A 75 3.014 8.321 5.934 1.00 0.00 N ATOM 1108 CA LEU A 75 1.930 9.119 6.482 1.00 0.00 C ATOM 1109 C LEU A 75 2.448 10.523 6.803 1.00 0.00 C ATOM 1110 O LEU A 75 1.731 11.507 6.632 1.00 0.00 O ATOM 1111 CB LEU A 75 1.293 8.410 7.678 1.00 0.00 C ATOM 1112 CG LEU A 75 0.461 7.167 7.356 1.00 0.00 C ATOM 1113 CD1 LEU A 75 0.590 6.119 8.464 1.00 0.00 C ATOM 1114 CD2 LEU A 75 -0.998 7.539 7.086 1.00 0.00 C ATOM 0 H LEU A 75 3.158 7.424 6.397 1.00 0.00 H new ATOM 0 HA LEU A 75 1.132 9.233 5.748 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.085 8.123 8.369 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.656 9.123 8.201 1.00 0.00 H new ATOM 0 HG LEU A 75 0.854 6.720 6.443 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.011 5.246 8.211 1.00 0.00 H new ATOM 0 HD12 LEU A 75 1.634 5.824 8.566 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.239 6.540 9.406 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.567 6.638 6.860 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.419 8.023 7.967 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -1.048 8.222 6.238 1.00 0.00 H new ATOM 1126 N LEU A 76 3.690 10.569 7.263 1.00 0.00 N ATOM 1127 CA LEU A 76 4.313 11.835 7.609 1.00 0.00 C ATOM 1128 C LEU A 76 4.816 12.517 6.335 1.00 0.00 C ATOM 1129 O LEU A 76 4.646 13.723 6.164 1.00 0.00 O ATOM 1130 CB LEU A 76 5.400 11.627 8.666 1.00 0.00 C ATOM 1131 CG LEU A 76 4.953 10.950 9.963 1.00 0.00 C ATOM 1132 CD1 LEU A 76 6.159 10.553 10.818 1.00 0.00 C ATOM 1133 CD2 LEU A 76 3.970 11.834 10.733 1.00 0.00 C ATOM 0 H LEU A 76 4.281 9.750 7.404 1.00 0.00 H new ATOM 0 HA LEU A 76 3.584 12.506 8.063 1.00 0.00 H new ATOM 0 HB2 LEU A 76 6.199 11.031 8.225 1.00 0.00 H new ATOM 0 HB3 LEU A 76 5.828 12.598 8.915 1.00 0.00 H new ATOM 0 HG LEU A 76 4.425 10.032 9.705 1.00 0.00 H new ATOM 0 HD11 LEU A 76 5.814 10.074 11.734 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.788 9.859 10.260 1.00 0.00 H new ATOM 0 HD13 LEU A 76 6.736 11.443 11.069 1.00 0.00 H new ATOM 0 HD21 LEU A 76 3.668 11.329 11.651 1.00 0.00 H new ATOM 0 HD22 LEU A 76 4.449 12.781 10.981 1.00 0.00 H new ATOM 0 HD23 LEU A 76 3.091 12.023 10.117 1.00 0.00 H new