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 46:sc= 0.305 USER MOD Set 1.2: A 57 CYS SG : rot 74:sc= 0.758 USER MOD Single : A 42 LYS NZ :NH3+ -174:sc= 1.13 (180deg=1.1) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -2.6! C(o=-2.6!,f=-3.7!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc=-0.00997 X(o=-0.01,f=-0.31) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.0064) USER MOD Single : A 64 CYS SG : rot 55:sc= -0.665 USER MOD Single : A 65 ASN : amide:sc= -0.0135 X(o=-0.014,f=-0.14) USER MOD Single : A 69 ASN : amide:sc= 0.647 K(o=0.65,f=-3.4!) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 527 N ALA A 37 -5.361 -10.143 9.435 1.00 0.00 N ATOM 528 CA ALA A 37 -5.306 -9.701 10.818 1.00 0.00 C ATOM 529 C ALA A 37 -4.023 -8.899 11.042 1.00 0.00 C ATOM 530 O ALA A 37 -4.056 -7.819 11.629 1.00 0.00 O ATOM 531 CB ALA A 37 -5.405 -10.914 11.746 1.00 0.00 C ATOM 0 HA ALA A 37 -6.148 -9.047 11.046 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.364 -10.583 12.784 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.347 -11.432 11.568 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.575 -11.592 11.548 1.00 0.00 H new ATOM 537 N ASP A 38 -2.922 -9.459 10.562 1.00 0.00 N ATOM 538 CA ASP A 38 -1.630 -8.809 10.702 1.00 0.00 C ATOM 539 C ASP A 38 -1.764 -7.331 10.330 1.00 0.00 C ATOM 540 O ASP A 38 -1.491 -6.454 11.148 1.00 0.00 O ATOM 541 CB ASP A 38 -0.592 -9.440 9.771 1.00 0.00 C ATOM 542 CG ASP A 38 -0.416 -10.951 9.928 1.00 0.00 C ATOM 543 OD1 ASP A 38 -0.683 -11.441 11.047 1.00 0.00 O ATOM 544 OD2 ASP A 38 -0.019 -11.583 8.926 1.00 0.00 O ATOM 0 H ASP A 38 -2.898 -10.355 10.076 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.304 -8.925 11.736 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -0.874 -9.228 8.740 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.370 -8.958 9.944 1.00 0.00 H new ATOM 549 N PHE A 39 -2.184 -7.101 9.094 1.00 0.00 N ATOM 550 CA PHE A 39 -2.357 -5.745 8.604 1.00 0.00 C ATOM 551 C PHE A 39 -3.325 -4.960 9.492 1.00 0.00 C ATOM 552 O PHE A 39 -3.096 -3.786 9.779 1.00 0.00 O ATOM 553 CB PHE A 39 -2.947 -5.850 7.196 1.00 0.00 C ATOM 554 CG PHE A 39 -3.225 -4.499 6.535 1.00 0.00 C ATOM 555 CD1 PHE A 39 -2.244 -3.871 5.832 1.00 0.00 C ATOM 556 CD2 PHE A 39 -4.453 -3.926 6.649 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.503 -2.617 5.219 1.00 0.00 C ATOM 558 CE2 PHE A 39 -4.711 -2.672 6.036 1.00 0.00 C ATOM 559 CZ PHE A 39 -3.730 -2.043 5.333 1.00 0.00 C ATOM 0 H PHE A 39 -2.409 -7.831 8.418 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.400 -5.224 8.607 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.260 -6.416 6.567 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.876 -6.417 7.244 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -1.269 -4.326 5.740 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.232 -4.425 7.206 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.724 -2.118 4.661 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -5.686 -2.217 6.127 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.926 -1.089 4.866 1.00 0.00 H new ATOM 569 N GLU A 40 -4.385 -5.639 9.902 1.00 0.00 N ATOM 570 CA GLU A 40 -5.389 -5.021 10.751 1.00 0.00 C ATOM 571 C GLU A 40 -4.736 -4.444 12.009 1.00 0.00 C ATOM 572 O GLU A 40 -4.856 -3.251 12.284 1.00 0.00 O ATOM 573 CB GLU A 40 -6.491 -6.017 11.113 1.00 0.00 C ATOM 574 CG GLU A 40 -7.597 -6.019 10.055 1.00 0.00 C ATOM 575 CD GLU A 40 -8.265 -4.645 9.958 1.00 0.00 C ATOM 576 OE1 GLU A 40 -8.573 -4.087 11.032 1.00 0.00 O ATOM 577 OE2 GLU A 40 -8.451 -4.185 8.810 1.00 0.00 O ATOM 0 H GLU A 40 -4.571 -6.613 9.662 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.852 -4.204 10.197 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.067 -7.017 11.203 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.913 -5.761 12.085 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.178 -6.293 9.087 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.343 -6.773 10.305 1.00 0.00 H new ATOM 584 N GLU A 41 -4.060 -5.318 12.740 1.00 0.00 N ATOM 585 CA GLU A 41 -3.389 -4.911 13.963 1.00 0.00 C ATOM 586 C GLU A 41 -2.453 -3.733 13.687 1.00 0.00 C ATOM 587 O GLU A 41 -2.265 -2.871 14.544 1.00 0.00 O ATOM 588 CB GLU A 41 -2.626 -6.082 14.586 1.00 0.00 C ATOM 589 CG GLU A 41 -3.312 -6.564 15.866 1.00 0.00 C ATOM 590 CD GLU A 41 -2.646 -5.961 17.105 1.00 0.00 C ATOM 591 OE1 GLU A 41 -1.609 -6.521 17.521 1.00 0.00 O ATOM 592 OE2 GLU A 41 -3.188 -4.953 17.607 1.00 0.00 O ATOM 0 H GLU A 41 -3.962 -6.307 12.509 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.145 -4.590 14.680 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.565 -6.902 13.871 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.604 -5.777 14.810 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.366 -6.287 15.844 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.269 -7.652 15.919 1.00 0.00 H new ATOM 599 N LYS A 42 -1.890 -3.733 12.488 1.00 0.00 N ATOM 600 CA LYS A 42 -0.978 -2.674 12.088 1.00 0.00 C ATOM 601 C LYS A 42 -1.770 -1.386 11.857 1.00 0.00 C ATOM 602 O LYS A 42 -1.510 -0.369 12.499 1.00 0.00 O ATOM 603 CB LYS A 42 -0.147 -3.110 10.880 1.00 0.00 C ATOM 604 CG LYS A 42 0.957 -4.085 11.297 1.00 0.00 C ATOM 605 CD LYS A 42 2.087 -4.108 10.266 1.00 0.00 C ATOM 606 CE LYS A 42 3.018 -5.299 10.499 1.00 0.00 C ATOM 607 NZ LYS A 42 4.407 -4.952 10.124 1.00 0.00 N ATOM 0 H LYS A 42 -2.048 -4.450 11.780 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.260 -2.469 12.882 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.794 -3.582 10.140 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.296 -2.235 10.404 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.354 -3.796 12.270 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.540 -5.086 11.407 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.667 -4.162 9.262 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.656 -3.180 10.324 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.982 -5.597 11.547 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.679 -6.153 9.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.007 -5.799 10.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.424 -4.593 9.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.768 -4.220 10.769 1.00 0.00 H new ATOM 621 N VAL A 43 -2.721 -1.470 10.938 1.00 0.00 N ATOM 622 CA VAL A 43 -3.552 -0.323 10.614 1.00 0.00 C ATOM 623 C VAL A 43 -3.961 0.386 11.906 1.00 0.00 C ATOM 624 O VAL A 43 -3.740 1.587 12.056 1.00 0.00 O ATOM 625 CB VAL A 43 -4.749 -0.766 9.771 1.00 0.00 C ATOM 626 CG1 VAL A 43 -5.892 0.246 9.867 1.00 0.00 C ATOM 627 CG2 VAL A 43 -4.339 -0.995 8.314 1.00 0.00 C ATOM 0 H VAL A 43 -2.934 -2.315 10.408 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.995 0.394 10.012 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.108 -1.714 10.171 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.730 -0.093 9.258 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.211 0.337 10.905 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.550 1.216 9.506 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.208 -1.309 7.736 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.942 -0.069 7.898 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.574 -1.770 8.269 1.00 0.00 H new ATOM 637 N LYS A 44 -4.550 -0.386 12.807 1.00 0.00 N ATOM 638 CA LYS A 44 -4.992 0.153 14.082 1.00 0.00 C ATOM 639 C LYS A 44 -3.820 0.860 14.765 1.00 0.00 C ATOM 640 O LYS A 44 -3.947 2.004 15.199 1.00 0.00 O ATOM 641 CB LYS A 44 -5.631 -0.944 14.935 1.00 0.00 C ATOM 642 CG LYS A 44 -7.124 -1.079 14.627 1.00 0.00 C ATOM 643 CD LYS A 44 -7.837 -1.887 15.713 1.00 0.00 C ATOM 644 CE LYS A 44 -9.276 -2.207 15.302 1.00 0.00 C ATOM 645 NZ LYS A 44 -10.223 -1.776 16.355 1.00 0.00 N ATOM 0 H LYS A 44 -4.732 -1.382 12.679 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.771 0.900 13.931 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.130 -1.894 14.747 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.493 -0.714 15.992 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.574 -0.089 14.551 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.257 -1.565 13.661 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.293 -2.813 15.898 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -7.838 -1.326 16.647 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -9.513 -1.705 14.364 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.381 -3.278 15.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.195 -2.000 16.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.006 -2.274 17.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.134 -0.750 16.503 1.00 0.00 H new ATOM 659 N GLN A 45 -2.704 0.149 14.841 1.00 0.00 N ATOM 660 CA GLN A 45 -1.510 0.694 15.464 1.00 0.00 C ATOM 661 C GLN A 45 -1.206 2.085 14.904 1.00 0.00 C ATOM 662 O GLN A 45 -0.838 2.991 15.650 1.00 0.00 O ATOM 663 CB GLN A 45 -0.317 -0.245 15.277 1.00 0.00 C ATOM 664 CG GLN A 45 0.041 -0.945 16.590 1.00 0.00 C ATOM 665 CD GLN A 45 0.999 -0.092 17.423 1.00 0.00 C ATOM 666 OE1 GLN A 45 2.192 -0.029 17.175 1.00 0.00 O ATOM 667 NE2 GLN A 45 0.412 0.561 18.422 1.00 0.00 N ATOM 0 H GLN A 45 -2.602 -0.800 14.481 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.693 0.787 16.534 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.551 -0.989 14.516 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.542 0.320 14.916 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.867 -1.141 17.161 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.499 -1.911 16.378 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.592 0.464 18.574 1.00 0.00 H new ATOM 0 HE22 GLN A 45 0.966 1.159 19.036 1.00 0.00 H new ATOM 676 N LEU A 46 -1.372 2.210 13.596 1.00 0.00 N ATOM 677 CA LEU A 46 -1.120 3.475 12.927 1.00 0.00 C ATOM 678 C LEU A 46 -2.079 4.535 13.473 1.00 0.00 C ATOM 679 O LEU A 46 -1.644 5.548 14.020 1.00 0.00 O ATOM 680 CB LEU A 46 -1.194 3.303 11.409 1.00 0.00 C ATOM 681 CG LEU A 46 0.097 2.856 10.721 1.00 0.00 C ATOM 682 CD1 LEU A 46 -0.172 2.425 9.277 1.00 0.00 C ATOM 683 CD2 LEU A 46 1.168 3.945 10.804 1.00 0.00 C ATOM 0 H LEU A 46 -1.678 1.456 12.981 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.108 3.821 13.136 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.973 2.575 11.183 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.506 4.251 10.971 1.00 0.00 H new ATOM 0 HG LEU A 46 0.482 1.985 11.251 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.762 2.112 8.811 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.877 1.594 9.271 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.593 3.262 8.720 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.075 3.602 10.307 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.806 4.849 10.314 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.387 4.161 11.850 1.00 0.00 H new ATOM 695 N ILE A 47 -3.365 4.266 13.306 1.00 0.00 N ATOM 696 CA ILE A 47 -4.389 5.184 13.776 1.00 0.00 C ATOM 697 C ILE A 47 -4.091 5.576 15.224 1.00 0.00 C ATOM 698 O ILE A 47 -4.510 6.638 15.683 1.00 0.00 O ATOM 699 CB ILE A 47 -5.781 4.582 13.575 1.00 0.00 C ATOM 700 CG1 ILE A 47 -6.173 4.586 12.096 1.00 0.00 C ATOM 701 CG2 ILE A 47 -6.818 5.297 14.444 1.00 0.00 C ATOM 702 CD1 ILE A 47 -7.104 3.416 11.772 1.00 0.00 C ATOM 0 H ILE A 47 -3.722 3.425 12.852 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.377 6.102 13.189 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.752 3.541 13.897 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.666 5.526 11.849 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.277 4.524 11.478 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.799 4.850 14.282 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -6.543 5.198 15.494 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.852 6.353 14.176 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.367 3.443 10.715 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.599 2.476 11.997 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -8.010 3.494 12.373 1.00 0.00 H new ATOM 714 N ASP A 48 -3.369 4.698 15.905 1.00 0.00 N ATOM 715 CA ASP A 48 -3.011 4.939 17.292 1.00 0.00 C ATOM 716 C ASP A 48 -1.691 5.712 17.346 1.00 0.00 C ATOM 717 O ASP A 48 -1.487 6.535 18.237 1.00 0.00 O ATOM 718 CB ASP A 48 -2.819 3.622 18.048 1.00 0.00 C ATOM 719 CG ASP A 48 -3.599 3.510 19.359 1.00 0.00 C ATOM 720 OD1 ASP A 48 -4.175 4.541 19.767 1.00 0.00 O ATOM 721 OD2 ASP A 48 -3.603 2.394 19.923 1.00 0.00 O ATOM 0 H ASP A 48 -3.022 3.819 15.522 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.818 5.506 17.755 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.114 2.800 17.396 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.758 3.495 18.262 1.00 0.00 H new ATOM 726 N ILE A 49 -0.831 5.419 16.382 1.00 0.00 N ATOM 727 CA ILE A 49 0.463 6.076 16.309 1.00 0.00 C ATOM 728 C ILE A 49 0.309 7.416 15.586 1.00 0.00 C ATOM 729 O ILE A 49 0.391 8.474 16.208 1.00 0.00 O ATOM 730 CB ILE A 49 1.500 5.149 15.672 1.00 0.00 C ATOM 731 CG1 ILE A 49 1.646 3.855 16.476 1.00 0.00 C ATOM 732 CG2 ILE A 49 2.839 5.866 15.491 1.00 0.00 C ATOM 733 CD1 ILE A 49 1.950 2.670 15.557 1.00 0.00 C ATOM 0 H ILE A 49 -1.005 4.736 15.645 1.00 0.00 H new ATOM 0 HA ILE A 49 0.837 6.294 17.309 1.00 0.00 H new ATOM 0 HB ILE A 49 1.147 4.873 14.679 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.445 3.966 17.209 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.728 3.663 17.032 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.558 5.185 15.036 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.703 6.734 14.845 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.212 6.192 16.462 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.049 1.763 16.153 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.137 2.547 14.841 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.881 2.855 15.021 1.00 0.00 H new ATOM 745 N THR A 50 0.090 7.327 14.283 1.00 0.00 N ATOM 746 CA THR A 50 -0.076 8.519 13.468 1.00 0.00 C ATOM 747 C THR A 50 -1.242 9.362 13.988 1.00 0.00 C ATOM 748 O THR A 50 -1.039 10.311 14.744 1.00 0.00 O ATOM 749 CB THR A 50 -0.246 8.078 12.013 1.00 0.00 C ATOM 750 OG1 THR A 50 -0.744 6.746 12.110 1.00 0.00 O ATOM 751 CG2 THR A 50 1.092 7.923 11.288 1.00 0.00 C ATOM 0 H THR A 50 0.024 6.448 13.771 1.00 0.00 H new ATOM 0 HA THR A 50 0.801 9.163 13.526 1.00 0.00 H new ATOM 0 HB THR A 50 -0.864 8.804 11.484 1.00 0.00 H new ATOM 0 HG1 THR A 50 -1.466 6.714 12.771 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.914 7.609 10.260 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.619 8.877 11.290 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.697 7.173 11.797 1.00 0.00 H new ATOM 759 N GLY A 51 -2.439 8.984 13.563 1.00 0.00 N ATOM 760 CA GLY A 51 -3.638 9.694 13.975 1.00 0.00 C ATOM 761 C GLY A 51 -4.537 9.995 12.775 1.00 0.00 C ATOM 762 O GLY A 51 -5.659 10.474 12.940 1.00 0.00 O ATOM 0 H GLY A 51 -2.604 8.195 12.938 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.186 9.097 14.704 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.362 10.625 14.469 1.00 0.00 H new ATOM 766 N LYS A 52 -4.012 9.703 11.594 1.00 0.00 N ATOM 767 CA LYS A 52 -4.754 9.937 10.367 1.00 0.00 C ATOM 768 C LYS A 52 -5.973 9.014 10.329 1.00 0.00 C ATOM 769 O LYS A 52 -6.307 8.380 11.329 1.00 0.00 O ATOM 770 CB LYS A 52 -3.836 9.793 9.151 1.00 0.00 C ATOM 771 CG LYS A 52 -2.707 10.825 9.191 1.00 0.00 C ATOM 772 CD LYS A 52 -3.134 12.131 8.517 1.00 0.00 C ATOM 773 CE LYS A 52 -1.916 12.939 8.066 1.00 0.00 C ATOM 774 NZ LYS A 52 -1.878 13.038 6.589 1.00 0.00 N ATOM 0 H LYS A 52 -3.082 9.306 11.461 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.128 10.960 10.337 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.414 8.788 9.126 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.416 9.918 8.236 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.425 11.021 10.225 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.825 10.425 8.690 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.767 11.911 7.658 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.732 12.723 9.210 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.952 13.937 8.503 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.004 12.466 8.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.045 13.590 6.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.821 12.084 6.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.741 13.510 6.250 1.00 0.00 H new ATOM 788 N ASN A 53 -6.605 8.968 9.166 1.00 0.00 N ATOM 789 CA ASN A 53 -7.781 8.133 8.985 1.00 0.00 C ATOM 790 C ASN A 53 -7.343 6.722 8.589 1.00 0.00 C ATOM 791 O ASN A 53 -6.279 6.541 8.000 1.00 0.00 O ATOM 792 CB ASN A 53 -8.678 8.679 7.872 1.00 0.00 C ATOM 793 CG ASN A 53 -9.466 9.900 8.352 1.00 0.00 C ATOM 794 OD1 ASN A 53 -10.077 9.901 9.408 1.00 0.00 O ATOM 795 ND2 ASN A 53 -9.418 10.936 7.520 1.00 0.00 N ATOM 0 H ASN A 53 -6.325 9.495 8.339 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.335 8.123 9.923 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -8.069 8.951 7.010 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -9.368 7.903 7.543 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -9.912 11.798 7.750 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.888 10.868 6.651 1.00 0.00 H new ATOM 802 N GLN A 54 -8.186 5.758 8.930 1.00 0.00 N ATOM 803 CA GLN A 54 -7.899 4.368 8.617 1.00 0.00 C ATOM 804 C GLN A 54 -7.636 4.204 7.119 1.00 0.00 C ATOM 805 O GLN A 54 -6.557 3.771 6.719 1.00 0.00 O ATOM 806 CB GLN A 54 -9.039 3.457 9.077 1.00 0.00 C ATOM 807 CG GLN A 54 -8.641 1.983 8.966 1.00 0.00 C ATOM 808 CD GLN A 54 -9.876 1.080 8.976 1.00 0.00 C ATOM 809 OE1 GLN A 54 -10.458 0.769 7.950 1.00 0.00 O ATOM 810 NE2 GLN A 54 -10.241 0.677 10.190 1.00 0.00 N ATOM 0 H GLN A 54 -9.067 5.912 9.420 1.00 0.00 H new ATOM 0 HA GLN A 54 -7.000 4.072 9.157 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -9.302 3.690 10.109 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -9.926 3.645 8.472 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -8.077 1.823 8.047 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.984 1.716 9.794 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -9.709 0.975 11.008 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -11.053 0.070 10.303 1.00 0.00 H new ATOM 819 N ASP A 55 -8.641 4.559 6.332 1.00 0.00 N ATOM 820 CA ASP A 55 -8.532 4.457 4.887 1.00 0.00 C ATOM 821 C ASP A 55 -7.130 4.891 4.453 1.00 0.00 C ATOM 822 O ASP A 55 -6.410 4.127 3.813 1.00 0.00 O ATOM 823 CB ASP A 55 -9.545 5.368 4.192 1.00 0.00 C ATOM 824 CG ASP A 55 -10.965 4.805 4.099 1.00 0.00 C ATOM 825 OD1 ASP A 55 -11.226 3.805 4.803 1.00 0.00 O ATOM 826 OD2 ASP A 55 -11.757 5.386 3.326 1.00 0.00 O ATOM 0 H ASP A 55 -9.535 4.918 6.668 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.727 3.422 4.607 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.581 6.318 4.725 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.188 5.581 3.184 1.00 0.00 H new ATOM 831 N GLU A 56 -6.785 6.117 4.821 1.00 0.00 N ATOM 832 CA GLU A 56 -5.483 6.662 4.478 1.00 0.00 C ATOM 833 C GLU A 56 -4.371 5.765 5.025 1.00 0.00 C ATOM 834 O GLU A 56 -3.471 5.366 4.288 1.00 0.00 O ATOM 835 CB GLU A 56 -5.335 8.095 4.994 1.00 0.00 C ATOM 836 CG GLU A 56 -6.392 9.012 4.374 1.00 0.00 C ATOM 837 CD GLU A 56 -5.783 9.884 3.273 1.00 0.00 C ATOM 838 OE1 GLU A 56 -5.763 9.407 2.118 1.00 0.00 O ATOM 839 OE2 GLU A 56 -5.353 11.007 3.612 1.00 0.00 O ATOM 0 H GLU A 56 -7.385 6.748 5.353 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.398 6.691 3.392 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.430 8.106 6.080 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.339 8.470 4.757 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.202 8.412 3.961 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.827 9.646 5.147 1.00 0.00 H new ATOM 846 N CYS A 57 -4.470 5.474 6.314 1.00 0.00 N ATOM 847 CA CYS A 57 -3.484 4.631 6.969 1.00 0.00 C ATOM 848 C CYS A 57 -3.325 3.350 6.147 1.00 0.00 C ATOM 849 O CYS A 57 -2.207 2.945 5.832 1.00 0.00 O ATOM 850 CB CYS A 57 -3.868 4.334 8.420 1.00 0.00 C ATOM 851 SG CYS A 57 -3.831 5.876 9.405 1.00 0.00 S ATOM 0 H CYS A 57 -5.218 5.807 6.922 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.528 5.153 7.015 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.864 3.892 8.458 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.179 3.604 8.845 1.00 0.00 H new ATOM 0 HG CYS A 57 -4.857 6.612 9.097 1.00 0.00 H new ATOM 857 N VAL A 58 -4.460 2.748 5.823 1.00 0.00 N ATOM 858 CA VAL A 58 -4.461 1.522 5.045 1.00 0.00 C ATOM 859 C VAL A 58 -3.674 1.743 3.751 1.00 0.00 C ATOM 860 O VAL A 58 -2.837 0.922 3.381 1.00 0.00 O ATOM 861 CB VAL A 58 -5.898 1.059 4.798 1.00 0.00 C ATOM 862 CG1 VAL A 58 -5.929 -0.180 3.901 1.00 0.00 C ATOM 863 CG2 VAL A 58 -6.625 0.799 6.119 1.00 0.00 C ATOM 0 H VAL A 58 -5.385 3.087 6.086 1.00 0.00 H new ATOM 0 HA VAL A 58 -3.966 0.722 5.595 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.424 1.861 4.279 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -6.962 -0.488 3.742 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.468 0.054 2.941 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.379 -0.990 4.380 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.644 0.471 5.915 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.099 0.024 6.677 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.650 1.716 6.707 1.00 0.00 H new ATOM 873 N ILE A 59 -3.970 2.858 3.100 1.00 0.00 N ATOM 874 CA ILE A 59 -3.301 3.198 1.856 1.00 0.00 C ATOM 875 C ILE A 59 -1.787 3.168 2.071 1.00 0.00 C ATOM 876 O ILE A 59 -1.067 2.477 1.352 1.00 0.00 O ATOM 877 CB ILE A 59 -3.819 4.533 1.316 1.00 0.00 C ATOM 878 CG1 ILE A 59 -5.313 4.454 0.999 1.00 0.00 C ATOM 879 CG2 ILE A 59 -2.999 4.991 0.108 1.00 0.00 C ATOM 880 CD1 ILE A 59 -5.954 5.843 1.026 1.00 0.00 C ATOM 0 H ILE A 59 -4.664 3.538 3.411 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.529 2.460 1.087 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.695 5.287 2.093 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.457 4.002 0.017 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.808 3.807 1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.388 5.942 -0.256 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.956 5.114 0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.068 4.244 -0.683 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.016 5.758 0.797 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.830 6.282 2.016 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.473 6.480 0.284 1.00 0.00 H new ATOM 892 N ALA A 60 -1.347 3.926 3.065 1.00 0.00 N ATOM 893 CA ALA A 60 0.068 3.995 3.385 1.00 0.00 C ATOM 894 C ALA A 60 0.581 2.592 3.717 1.00 0.00 C ATOM 895 O ALA A 60 1.454 2.067 3.028 1.00 0.00 O ATOM 896 CB ALA A 60 0.285 4.982 4.534 1.00 0.00 C ATOM 0 H ALA A 60 -1.947 4.498 3.660 1.00 0.00 H new ATOM 0 HA ALA A 60 0.637 4.360 2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.347 5.033 4.774 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.068 5.969 4.237 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.269 4.647 5.411 1.00 0.00 H new ATOM 902 N LEU A 61 0.015 2.024 4.772 1.00 0.00 N ATOM 903 CA LEU A 61 0.403 0.692 5.204 1.00 0.00 C ATOM 904 C LEU A 61 0.431 -0.243 3.994 1.00 0.00 C ATOM 905 O LEU A 61 1.486 -0.759 3.627 1.00 0.00 O ATOM 906 CB LEU A 61 -0.508 0.209 6.334 1.00 0.00 C ATOM 907 CG LEU A 61 0.046 -0.921 7.205 1.00 0.00 C ATOM 908 CD1 LEU A 61 1.434 -0.567 7.744 1.00 0.00 C ATOM 909 CD2 LEU A 61 -0.931 -1.277 8.327 1.00 0.00 C ATOM 0 H LEU A 61 -0.710 2.462 5.341 1.00 0.00 H new ATOM 0 HA LEU A 61 1.410 0.704 5.621 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.737 1.058 6.978 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.450 -0.124 5.898 1.00 0.00 H new ATOM 0 HG LEU A 61 0.159 -1.809 6.583 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.805 -1.386 8.360 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.117 -0.401 6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.370 0.339 8.346 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.513 -2.082 8.931 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.099 -0.402 8.955 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.878 -1.601 7.896 1.00 0.00 H new ATOM 921 N HIS A 62 -0.742 -0.435 3.407 1.00 0.00 N ATOM 922 CA HIS A 62 -0.865 -1.299 2.245 1.00 0.00 C ATOM 923 C HIS A 62 0.234 -0.962 1.236 1.00 0.00 C ATOM 924 O HIS A 62 0.946 -1.850 0.769 1.00 0.00 O ATOM 925 CB HIS A 62 -2.270 -1.207 1.646 1.00 0.00 C ATOM 926 CG HIS A 62 -2.463 -2.044 0.404 1.00 0.00 C ATOM 927 ND1 HIS A 62 -3.141 -3.250 0.411 1.00 0.00 N ATOM 928 CD2 HIS A 62 -2.063 -1.834 -0.883 1.00 0.00 C ATOM 929 CE1 HIS A 62 -3.141 -3.737 -0.821 1.00 0.00 C ATOM 930 NE2 HIS A 62 -2.472 -2.858 -1.622 1.00 0.00 N ATOM 0 H HIS A 62 -1.615 -0.007 3.715 1.00 0.00 H new ATOM 0 HA HIS A 62 -0.728 -2.338 2.544 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -2.996 -1.518 2.398 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -2.485 -0.165 1.407 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.508 -0.979 -1.240 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.591 -4.667 -1.136 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -2.313 -2.969 -2.623 1.00 0.00 H new ATOM 938 N ASP A 63 0.337 0.322 0.929 1.00 0.00 N ATOM 939 CA ASP A 63 1.337 0.788 -0.017 1.00 0.00 C ATOM 940 C ASP A 63 2.725 0.350 0.457 1.00 0.00 C ATOM 941 O ASP A 63 3.514 -0.177 -0.325 1.00 0.00 O ATOM 942 CB ASP A 63 1.332 2.314 -0.118 1.00 0.00 C ATOM 943 CG ASP A 63 2.286 2.897 -1.163 1.00 0.00 C ATOM 944 OD1 ASP A 63 3.456 3.134 -0.794 1.00 0.00 O ATOM 945 OD2 ASP A 63 1.823 3.091 -2.308 1.00 0.00 O ATOM 0 H ASP A 63 -0.256 1.055 1.319 1.00 0.00 H new ATOM 0 HA ASP A 63 1.102 0.362 -0.992 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.319 2.644 -0.348 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.588 2.728 0.857 1.00 0.00 H new ATOM 950 N CYS A 64 2.979 0.584 1.736 1.00 0.00 N ATOM 951 CA CYS A 64 4.257 0.220 2.324 1.00 0.00 C ATOM 952 C CYS A 64 4.354 -1.307 2.355 1.00 0.00 C ATOM 953 O CYS A 64 5.447 -1.861 2.459 1.00 0.00 O ATOM 954 CB CYS A 64 4.434 0.831 3.716 1.00 0.00 C ATOM 955 SG CYS A 64 4.126 2.634 3.651 1.00 0.00 S ATOM 0 H CYS A 64 2.321 1.021 2.382 1.00 0.00 H new ATOM 0 HA CYS A 64 5.067 0.623 1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.746 0.361 4.419 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.443 0.639 4.081 1.00 0.00 H new ATOM 0 HG CYS A 64 2.953 2.856 3.137 1.00 0.00 H new ATOM 961 N ASN A 65 3.196 -1.944 2.263 1.00 0.00 N ATOM 962 CA ASN A 65 3.137 -3.395 2.279 1.00 0.00 C ATOM 963 C ASN A 65 3.191 -3.888 3.726 1.00 0.00 C ATOM 964 O ASN A 65 4.129 -4.583 4.115 1.00 0.00 O ATOM 965 CB ASN A 65 4.323 -4.003 1.528 1.00 0.00 C ATOM 966 CG ASN A 65 3.958 -5.367 0.938 1.00 0.00 C ATOM 967 OD1 ASN A 65 2.972 -5.525 0.238 1.00 0.00 O ATOM 968 ND2 ASN A 65 4.807 -6.339 1.258 1.00 0.00 N ATOM 0 H ASN A 65 2.291 -1.481 2.177 1.00 0.00 H new ATOM 0 HA ASN A 65 2.209 -3.700 1.795 1.00 0.00 H new ATOM 0 HB2 ASN A 65 4.636 -3.330 0.730 1.00 0.00 H new ATOM 0 HB3 ASN A 65 5.170 -4.111 2.205 1.00 0.00 H new ATOM 0 HD21 ASN A 65 4.652 -7.286 0.912 1.00 0.00 H new ATOM 0 HD22 ASN A 65 5.614 -6.138 1.849 1.00 0.00 H new ATOM 975 N GLY A 66 2.174 -3.508 4.486 1.00 0.00 N ATOM 976 CA GLY A 66 2.094 -3.902 5.882 1.00 0.00 C ATOM 977 C GLY A 66 3.305 -3.392 6.666 1.00 0.00 C ATOM 978 O GLY A 66 3.853 -4.107 7.503 1.00 0.00 O ATOM 0 H GLY A 66 1.398 -2.931 4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.178 -3.508 6.323 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.041 -4.988 5.955 1.00 0.00 H new ATOM 982 N ASP A 67 3.687 -2.159 6.366 1.00 0.00 N ATOM 983 CA ASP A 67 4.823 -1.545 7.032 1.00 0.00 C ATOM 984 C ASP A 67 4.335 -0.375 7.889 1.00 0.00 C ATOM 985 O ASP A 67 3.951 0.667 7.361 1.00 0.00 O ATOM 986 CB ASP A 67 5.829 -1.000 6.016 1.00 0.00 C ATOM 987 CG ASP A 67 7.291 -1.345 6.305 1.00 0.00 C ATOM 988 OD1 ASP A 67 7.782 -0.896 7.363 1.00 0.00 O ATOM 989 OD2 ASP A 67 7.886 -2.049 5.461 1.00 0.00 O ATOM 0 H ASP A 67 3.230 -1.569 5.671 1.00 0.00 H new ATOM 0 HA ASP A 67 5.306 -2.306 7.645 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.569 -1.383 5.029 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.729 0.085 5.974 1.00 0.00 H new ATOM 994 N VAL A 68 4.366 -0.588 9.196 1.00 0.00 N ATOM 995 CA VAL A 68 3.932 0.436 10.131 1.00 0.00 C ATOM 996 C VAL A 68 5.005 1.523 10.225 1.00 0.00 C ATOM 997 O VAL A 68 4.687 2.706 10.344 1.00 0.00 O ATOM 998 CB VAL A 68 3.602 -0.197 11.485 1.00 0.00 C ATOM 999 CG1 VAL A 68 3.742 0.824 12.616 1.00 0.00 C ATOM 1000 CG2 VAL A 68 2.202 -0.815 11.474 1.00 0.00 C ATOM 0 H VAL A 68 4.685 -1.454 9.630 1.00 0.00 H new ATOM 0 HA VAL A 68 3.017 0.912 9.778 1.00 0.00 H new ATOM 0 HB VAL A 68 4.320 -0.997 11.665 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.502 0.349 13.567 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.766 1.197 12.645 1.00 0.00 H new ATOM 0 HG13 VAL A 68 3.058 1.655 12.443 1.00 0.00 H new ATOM 0 HG21 VAL A 68 1.992 -1.258 12.448 1.00 0.00 H new ATOM 0 HG22 VAL A 68 1.464 -0.041 11.261 1.00 0.00 H new ATOM 0 HG23 VAL A 68 2.151 -1.587 10.706 1.00 0.00 H new ATOM 1010 N ASN A 69 6.253 1.084 10.169 1.00 0.00 N ATOM 1011 CA ASN A 69 7.375 2.004 10.247 1.00 0.00 C ATOM 1012 C ASN A 69 7.393 2.886 8.996 1.00 0.00 C ATOM 1013 O ASN A 69 7.180 4.094 9.081 1.00 0.00 O ATOM 1014 CB ASN A 69 8.704 1.249 10.312 1.00 0.00 C ATOM 1015 CG ASN A 69 8.574 -0.017 11.162 1.00 0.00 C ATOM 1016 OD1 ASN A 69 7.880 -0.958 10.817 1.00 0.00 O ATOM 1017 ND2 ASN A 69 9.280 0.014 12.289 1.00 0.00 N ATOM 0 H ASN A 69 6.513 0.103 10.070 1.00 0.00 H new ATOM 0 HA ASN A 69 7.257 2.604 11.150 1.00 0.00 H new ATOM 0 HB2 ASN A 69 9.025 0.984 9.305 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.474 1.896 10.732 1.00 0.00 H new ATOM 0 HD21 ASN A 69 9.261 -0.783 12.925 1.00 0.00 H new ATOM 0 HD22 ASN A 69 9.841 0.835 12.517 1.00 0.00 H new ATOM 1024 N ARG A 70 7.650 2.247 7.864 1.00 0.00 N ATOM 1025 CA ARG A 70 7.698 2.957 6.598 1.00 0.00 C ATOM 1026 C ARG A 70 6.469 3.855 6.446 1.00 0.00 C ATOM 1027 O ARG A 70 6.585 5.008 6.035 1.00 0.00 O ATOM 1028 CB ARG A 70 7.759 1.982 5.421 1.00 0.00 C ATOM 1029 CG ARG A 70 9.158 1.954 4.803 1.00 0.00 C ATOM 1030 CD ARG A 70 9.121 1.372 3.389 1.00 0.00 C ATOM 1031 NE ARG A 70 10.472 0.913 2.995 1.00 0.00 N ATOM 1032 CZ ARG A 70 10.752 0.311 1.831 1.00 0.00 C ATOM 1033 NH1 ARG A 70 9.776 0.092 0.939 1.00 0.00 N ATOM 1034 NH2 ARG A 70 12.007 -0.071 1.559 1.00 0.00 N ATOM 0 H ARG A 70 7.827 1.245 7.798 1.00 0.00 H new ATOM 0 HA ARG A 70 8.601 3.568 6.595 1.00 0.00 H new ATOM 0 HB2 ARG A 70 7.487 0.982 5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 70 7.030 2.273 4.665 1.00 0.00 H new ATOM 0 HG2 ARG A 70 9.567 2.964 4.774 1.00 0.00 H new ATOM 0 HG3 ARG A 70 9.824 1.359 5.428 1.00 0.00 H new ATOM 0 HD2 ARG A 70 8.419 0.539 3.348 1.00 0.00 H new ATOM 0 HD3 ARG A 70 8.764 2.125 2.686 1.00 0.00 H new ATOM 0 HE ARG A 70 11.238 1.065 3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 70 8.821 0.384 1.146 1.00 0.00 H new ATOM 0 HH12 ARG A 70 9.988 -0.366 0.053 1.00 0.00 H new ATOM 0 HH21 ARG A 70 12.750 0.096 2.238 1.00 0.00 H new ATOM 0 HH22 ARG A 70 12.220 -0.529 0.673 1.00 0.00 H new ATOM 1048 N ALA A 71 5.318 3.291 6.784 1.00 0.00 N ATOM 1049 CA ALA A 71 4.068 4.025 6.690 1.00 0.00 C ATOM 1050 C ALA A 71 4.178 5.316 7.505 1.00 0.00 C ATOM 1051 O ALA A 71 3.835 6.392 7.018 1.00 0.00 O ATOM 1052 CB ALA A 71 2.916 3.135 7.160 1.00 0.00 C ATOM 0 H ALA A 71 5.226 2.334 7.123 1.00 0.00 H new ATOM 0 HA ALA A 71 3.863 4.304 5.656 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.978 3.686 7.089 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.863 2.246 6.531 1.00 0.00 H new ATOM 0 HB3 ALA A 71 3.085 2.838 8.195 1.00 0.00 H new ATOM 1058 N ILE A 72 4.656 5.165 8.731 1.00 0.00 N ATOM 1059 CA ILE A 72 4.815 6.305 9.618 1.00 0.00 C ATOM 1060 C ILE A 72 5.664 7.371 8.924 1.00 0.00 C ATOM 1061 O ILE A 72 5.465 8.566 9.138 1.00 0.00 O ATOM 1062 CB ILE A 72 5.373 5.858 10.970 1.00 0.00 C ATOM 1063 CG1 ILE A 72 4.304 5.135 11.793 1.00 0.00 C ATOM 1064 CG2 ILE A 72 5.979 7.040 11.730 1.00 0.00 C ATOM 1065 CD1 ILE A 72 4.921 4.006 12.621 1.00 0.00 C ATOM 0 H ILE A 72 4.939 4.270 9.131 1.00 0.00 H new ATOM 0 HA ILE A 72 3.847 6.758 9.833 1.00 0.00 H new ATOM 0 HB ILE A 72 6.177 5.144 10.789 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.806 5.845 12.453 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.541 4.729 11.129 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.369 6.695 12.688 1.00 0.00 H new ATOM 0 HG22 ILE A 72 6.789 7.473 11.143 1.00 0.00 H new ATOM 0 HG23 ILE A 72 5.211 7.795 11.901 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.140 3.508 13.196 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.397 3.285 11.956 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.666 4.419 13.301 1.00 0.00 H new ATOM 1077 N ASN A 73 6.594 6.901 8.105 1.00 0.00 N ATOM 1078 CA ASN A 73 7.475 7.799 7.378 1.00 0.00 C ATOM 1079 C ASN A 73 6.697 8.457 6.237 1.00 0.00 C ATOM 1080 O ASN A 73 6.943 9.614 5.899 1.00 0.00 O ATOM 1081 CB ASN A 73 8.655 7.040 6.769 1.00 0.00 C ATOM 1082 CG ASN A 73 9.956 7.366 7.506 1.00 0.00 C ATOM 1083 OD1 ASN A 73 10.718 8.236 7.117 1.00 0.00 O ATOM 1084 ND2 ASN A 73 10.167 6.621 8.587 1.00 0.00 N ATOM 0 H ASN A 73 6.756 5.910 7.929 1.00 0.00 H new ATOM 0 HA ASN A 73 7.849 8.545 8.079 1.00 0.00 H new ATOM 0 HB2 ASN A 73 8.465 5.968 6.816 1.00 0.00 H new ATOM 0 HB3 ASN A 73 8.755 7.300 5.715 1.00 0.00 H new ATOM 0 HD21 ASN A 73 11.008 6.761 9.147 1.00 0.00 H new ATOM 0 HD22 ASN A 73 9.488 5.909 8.857 1.00 0.00 H new ATOM 1091 N VAL A 74 5.773 7.692 5.675 1.00 0.00 N ATOM 1092 CA VAL A 74 4.957 8.186 4.579 1.00 0.00 C ATOM 1093 C VAL A 74 3.869 9.107 5.134 1.00 0.00 C ATOM 1094 O VAL A 74 3.764 10.264 4.729 1.00 0.00 O ATOM 1095 CB VAL A 74 4.394 7.012 3.775 1.00 0.00 C ATOM 1096 CG1 VAL A 74 3.625 7.506 2.548 1.00 0.00 C ATOM 1097 CG2 VAL A 74 5.505 6.040 3.372 1.00 0.00 C ATOM 0 H VAL A 74 5.571 6.733 5.958 1.00 0.00 H new ATOM 0 HA VAL A 74 5.561 8.775 3.889 1.00 0.00 H new ATOM 0 HB VAL A 74 3.694 6.474 4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 74 3.236 6.652 1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.797 8.139 2.868 1.00 0.00 H new ATOM 0 HG13 VAL A 74 4.294 8.080 1.906 1.00 0.00 H new ATOM 0 HG21 VAL A 74 5.078 5.215 2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 74 6.240 6.562 2.760 1.00 0.00 H new ATOM 0 HG23 VAL A 74 5.989 5.650 4.267 1.00 0.00 H new ATOM 1107 N LEU A 75 3.086 8.559 6.052 1.00 0.00 N ATOM 1108 CA LEU A 75 2.010 9.317 6.667 1.00 0.00 C ATOM 1109 C LEU A 75 2.540 10.684 7.105 1.00 0.00 C ATOM 1110 O LEU A 75 1.968 11.716 6.756 1.00 0.00 O ATOM 1111 CB LEU A 75 1.369 8.515 7.801 1.00 0.00 C ATOM 1112 CG LEU A 75 0.279 7.523 7.388 1.00 0.00 C ATOM 1113 CD1 LEU A 75 0.173 6.375 8.394 1.00 0.00 C ATOM 1114 CD2 LEU A 75 -1.061 8.233 7.186 1.00 0.00 C ATOM 0 H LEU A 75 3.176 7.599 6.385 1.00 0.00 H new ATOM 0 HA LEU A 75 1.213 9.499 5.946 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.155 7.966 8.320 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.942 9.216 8.519 1.00 0.00 H new ATOM 0 HG LEU A 75 0.560 7.087 6.429 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.609 5.685 8.077 1.00 0.00 H new ATOM 0 HD12 LEU A 75 1.125 5.847 8.445 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.073 6.775 9.378 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.818 7.505 6.893 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.362 8.715 8.117 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.960 8.986 6.404 1.00 0.00 H new ATOM 1126 N LEU A 76 3.626 10.647 7.862 1.00 0.00 N ATOM 1127 CA LEU A 76 4.240 11.871 8.350 1.00 0.00 C ATOM 1128 C LEU A 76 4.494 12.814 7.173 1.00 0.00 C ATOM 1129 O LEU A 76 3.890 13.882 7.087 1.00 0.00 O ATOM 1130 CB LEU A 76 5.494 11.552 9.166 1.00 0.00 C ATOM 1131 CG LEU A 76 5.258 11.047 10.591 1.00 0.00 C ATOM 1132 CD1 LEU A 76 6.546 10.481 11.192 1.00 0.00 C ATOM 1133 CD2 LEU A 76 4.651 12.144 11.467 1.00 0.00 C ATOM 0 H LEU A 76 4.097 9.789 8.150 1.00 0.00 H new ATOM 0 HA LEU A 76 3.567 12.389 9.033 1.00 0.00 H new ATOM 0 HB2 LEU A 76 6.072 10.802 8.627 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.108 12.451 9.218 1.00 0.00 H new ATOM 0 HG LEU A 76 4.536 10.231 10.550 1.00 0.00 H new ATOM 0 HD11 LEU A 76 6.351 10.129 12.205 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.898 9.650 10.581 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.308 11.260 11.219 1.00 0.00 H new ATOM 0 HD21 LEU A 76 4.493 11.759 12.475 1.00 0.00 H new ATOM 0 HD22 LEU A 76 5.330 12.996 11.506 1.00 0.00 H new ATOM 0 HD23 LEU A 76 3.697 12.460 11.046 1.00 0.00 H new