USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 42 LYS NZ :NH3+ 175:sc= 0.0894 (180deg=0.0617) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.173 K(o=-0.17,f=-0.78) USER MOD Single : A 50 THR OG1 : rot -79:sc= 0.82! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.0784 X(o=-0.078,f=-0.39) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 CYS SG : rot 108:sc= -0.268 USER MOD Single : A 62 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-0.37) USER MOD Single : A 64 CYS SG : rot -60:sc= -2.62 USER MOD Single : A 65 ASN : amide:sc= -2.11! C(o=-2.1!,f=-2.8!) USER MOD Single : A 69 ASN : amide:sc= -0.244 X(o=-0.24,f=-0.072) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 527 N ALA A 37 -5.550 -10.087 9.734 1.00 0.00 N ATOM 528 CA ALA A 37 -5.419 -9.661 11.117 1.00 0.00 C ATOM 529 C ALA A 37 -4.095 -8.915 11.294 1.00 0.00 C ATOM 530 O ALA A 37 -4.039 -7.894 11.977 1.00 0.00 O ATOM 531 CB ALA A 37 -5.532 -10.876 12.039 1.00 0.00 C ATOM 0 HA ALA A 37 -6.222 -8.974 11.384 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.434 -10.556 13.076 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.502 -11.352 11.896 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.741 -11.587 11.802 1.00 0.00 H new ATOM 537 N ASP A 38 -3.060 -9.456 10.667 1.00 0.00 N ATOM 538 CA ASP A 38 -1.740 -8.855 10.746 1.00 0.00 C ATOM 539 C ASP A 38 -1.827 -7.385 10.331 1.00 0.00 C ATOM 540 O ASP A 38 -1.603 -6.491 11.146 1.00 0.00 O ATOM 541 CB ASP A 38 -0.758 -9.555 9.804 1.00 0.00 C ATOM 542 CG ASP A 38 -0.609 -11.061 10.029 1.00 0.00 C ATOM 543 OD1 ASP A 38 0.117 -11.424 10.980 1.00 0.00 O ATOM 544 OD2 ASP A 38 -1.224 -11.816 9.245 1.00 0.00 O ATOM 0 H ASP A 38 -3.110 -10.304 10.102 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.387 -8.953 11.773 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.080 -9.386 8.777 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.221 -9.088 9.912 1.00 0.00 H new ATOM 549 N PHE A 39 -2.153 -7.180 9.063 1.00 0.00 N ATOM 550 CA PHE A 39 -2.273 -5.834 8.529 1.00 0.00 C ATOM 551 C PHE A 39 -3.224 -4.990 9.380 1.00 0.00 C ATOM 552 O PHE A 39 -2.936 -3.831 9.675 1.00 0.00 O ATOM 553 CB PHE A 39 -2.848 -5.962 7.117 1.00 0.00 C ATOM 554 CG PHE A 39 -3.160 -4.622 6.448 1.00 0.00 C ATOM 555 CD1 PHE A 39 -4.382 -4.048 6.612 1.00 0.00 C ATOM 556 CD2 PHE A 39 -2.215 -4.004 5.690 1.00 0.00 C ATOM 557 CE1 PHE A 39 -4.672 -2.804 5.992 1.00 0.00 C ATOM 558 CE2 PHE A 39 -2.505 -2.760 5.069 1.00 0.00 C ATOM 559 CZ PHE A 39 -3.727 -2.187 5.233 1.00 0.00 C ATOM 0 H PHE A 39 -2.338 -7.924 8.390 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.298 -5.346 8.528 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.140 -6.510 6.496 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.761 -6.556 7.160 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.132 -4.539 7.214 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.244 -4.459 5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.642 -2.348 6.123 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.755 -2.269 4.467 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.947 -1.241 4.760 1.00 0.00 H new ATOM 569 N GLU A 40 -4.339 -5.603 9.750 1.00 0.00 N ATOM 570 CA GLU A 40 -5.334 -4.922 10.560 1.00 0.00 C ATOM 571 C GLU A 40 -4.684 -4.332 11.813 1.00 0.00 C ATOM 572 O GLU A 40 -4.759 -3.127 12.047 1.00 0.00 O ATOM 573 CB GLU A 40 -6.480 -5.867 10.929 1.00 0.00 C ATOM 574 CG GLU A 40 -7.570 -5.851 9.856 1.00 0.00 C ATOM 575 CD GLU A 40 -8.824 -6.583 10.338 1.00 0.00 C ATOM 576 OE1 GLU A 40 -8.687 -7.775 10.688 1.00 0.00 O ATOM 577 OE2 GLU A 40 -9.892 -5.934 10.346 1.00 0.00 O ATOM 0 H GLU A 40 -4.575 -6.564 9.503 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.755 -4.105 9.974 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.097 -6.880 11.048 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.905 -5.572 11.889 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.821 -4.821 9.602 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.197 -6.322 8.946 1.00 0.00 H new ATOM 584 N GLU A 41 -4.062 -5.209 12.588 1.00 0.00 N ATOM 585 CA GLU A 41 -3.400 -4.790 13.811 1.00 0.00 C ATOM 586 C GLU A 41 -2.463 -3.613 13.531 1.00 0.00 C ATOM 587 O GLU A 41 -2.385 -2.676 14.324 1.00 0.00 O ATOM 588 CB GLU A 41 -2.642 -5.955 14.451 1.00 0.00 C ATOM 589 CG GLU A 41 -3.256 -6.334 15.800 1.00 0.00 C ATOM 590 CD GLU A 41 -2.500 -5.668 16.953 1.00 0.00 C ATOM 591 OE1 GLU A 41 -2.615 -4.429 17.066 1.00 0.00 O ATOM 592 OE2 GLU A 41 -1.824 -6.414 17.694 1.00 0.00 O ATOM 0 H GLU A 41 -4.003 -6.208 12.392 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.161 -4.462 14.519 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.662 -6.817 13.784 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.596 -5.681 14.588 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.303 -6.032 15.825 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.233 -7.417 15.923 1.00 0.00 H new ATOM 599 N LYS A 42 -1.776 -3.701 12.402 1.00 0.00 N ATOM 600 CA LYS A 42 -0.848 -2.655 12.008 1.00 0.00 C ATOM 601 C LYS A 42 -1.621 -1.358 11.762 1.00 0.00 C ATOM 602 O LYS A 42 -1.291 -0.317 12.327 1.00 0.00 O ATOM 603 CB LYS A 42 -0.008 -3.107 10.811 1.00 0.00 C ATOM 604 CG LYS A 42 1.027 -4.152 11.232 1.00 0.00 C ATOM 605 CD LYS A 42 2.245 -4.120 10.306 1.00 0.00 C ATOM 606 CE LYS A 42 3.296 -5.142 10.747 1.00 0.00 C ATOM 607 NZ LYS A 42 4.659 -4.624 10.497 1.00 0.00 N ATOM 0 H LYS A 42 -1.843 -4.480 11.748 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.137 -2.455 12.810 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.659 -3.523 10.042 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.496 -2.247 10.370 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.341 -3.965 12.259 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.576 -5.144 11.212 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.934 -4.331 9.283 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.681 -3.121 10.307 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.174 -5.364 11.807 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.151 -6.078 10.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.359 -5.291 10.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.806 -4.515 9.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.771 -3.701 10.963 1.00 0.00 H new ATOM 621 N VAL A 43 -2.637 -1.464 10.918 1.00 0.00 N ATOM 622 CA VAL A 43 -3.461 -0.313 10.590 1.00 0.00 C ATOM 623 C VAL A 43 -3.801 0.448 11.873 1.00 0.00 C ATOM 624 O VAL A 43 -3.552 1.648 11.972 1.00 0.00 O ATOM 625 CB VAL A 43 -4.701 -0.761 9.813 1.00 0.00 C ATOM 626 CG1 VAL A 43 -5.819 0.278 9.919 1.00 0.00 C ATOM 627 CG2 VAL A 43 -4.357 -1.049 8.351 1.00 0.00 C ATOM 0 H VAL A 43 -2.908 -2.329 10.451 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.918 0.373 9.940 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.061 -1.687 10.261 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.689 -0.065 9.358 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.092 0.413 10.966 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.474 1.227 9.509 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.256 -1.365 7.821 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.961 -0.146 7.886 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.609 -1.841 8.302 1.00 0.00 H new ATOM 637 N LYS A 44 -4.365 -0.283 12.824 1.00 0.00 N ATOM 638 CA LYS A 44 -4.742 0.308 14.096 1.00 0.00 C ATOM 639 C LYS A 44 -3.524 0.997 14.715 1.00 0.00 C ATOM 640 O LYS A 44 -3.637 2.096 15.256 1.00 0.00 O ATOM 641 CB LYS A 44 -5.382 -0.743 15.006 1.00 0.00 C ATOM 642 CG LYS A 44 -6.861 -0.935 14.667 1.00 0.00 C ATOM 643 CD LYS A 44 -7.461 -2.094 15.466 1.00 0.00 C ATOM 644 CE LYS A 44 -7.838 -1.647 16.880 1.00 0.00 C ATOM 645 NZ LYS A 44 -9.302 -1.743 17.080 1.00 0.00 N ATOM 0 H LYS A 44 -4.570 -1.279 12.739 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.502 1.075 13.949 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.855 -1.691 14.899 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.281 -0.438 16.047 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.409 -0.018 14.883 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.971 -1.129 13.600 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.344 -2.475 14.953 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.744 -2.914 15.519 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.323 -2.267 17.614 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.509 -0.621 17.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.541 -1.436 18.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.787 -1.132 16.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.607 -2.728 16.944 1.00 0.00 H new ATOM 659 N GLN A 45 -2.388 0.323 14.613 1.00 0.00 N ATOM 660 CA GLN A 45 -1.150 0.858 15.155 1.00 0.00 C ATOM 661 C GLN A 45 -0.818 2.199 14.499 1.00 0.00 C ATOM 662 O GLN A 45 -0.307 3.106 15.156 1.00 0.00 O ATOM 663 CB GLN A 45 -0.001 -0.137 14.981 1.00 0.00 C ATOM 664 CG GLN A 45 0.301 -0.863 16.293 1.00 0.00 C ATOM 665 CD GLN A 45 1.642 -0.410 16.874 1.00 0.00 C ATOM 666 OE1 GLN A 45 2.662 -0.390 16.206 1.00 0.00 O ATOM 667 NE2 GLN A 45 1.583 -0.050 18.153 1.00 0.00 N ATOM 0 H GLN A 45 -2.299 -0.588 14.163 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.286 1.023 16.224 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.258 -0.864 14.210 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.891 0.388 14.639 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.495 -0.669 17.012 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.320 -1.939 16.121 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.695 -0.091 18.654 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.425 0.267 18.633 1.00 0.00 H new ATOM 676 N LEU A 46 -1.123 2.284 13.213 1.00 0.00 N ATOM 677 CA LEU A 46 -0.864 3.500 12.461 1.00 0.00 C ATOM 678 C LEU A 46 -1.734 4.631 13.013 1.00 0.00 C ATOM 679 O LEU A 46 -1.250 5.741 13.232 1.00 0.00 O ATOM 680 CB LEU A 46 -1.053 3.254 10.963 1.00 0.00 C ATOM 681 CG LEU A 46 0.121 2.591 10.238 1.00 0.00 C ATOM 682 CD1 LEU A 46 -0.331 1.975 8.913 1.00 0.00 C ATOM 683 CD2 LEU A 46 1.275 3.577 10.048 1.00 0.00 C ATOM 0 H LEU A 46 -1.547 1.530 12.672 1.00 0.00 H new ATOM 0 HA LEU A 46 0.175 3.808 12.581 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.937 2.631 10.826 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.259 4.210 10.481 1.00 0.00 H new ATOM 0 HG LEU A 46 0.492 1.777 10.861 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.522 1.511 8.418 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.095 1.221 9.104 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.743 2.754 8.271 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.096 3.081 9.531 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.934 4.427 9.456 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.618 3.927 11.021 1.00 0.00 H new ATOM 695 N ILE A 47 -3.002 4.311 13.222 1.00 0.00 N ATOM 696 CA ILE A 47 -3.944 5.287 13.745 1.00 0.00 C ATOM 697 C ILE A 47 -3.498 5.722 15.142 1.00 0.00 C ATOM 698 O ILE A 47 -3.301 6.910 15.393 1.00 0.00 O ATOM 699 CB ILE A 47 -5.369 4.733 13.699 1.00 0.00 C ATOM 700 CG1 ILE A 47 -5.989 4.929 12.313 1.00 0.00 C ATOM 701 CG2 ILE A 47 -6.232 5.345 14.804 1.00 0.00 C ATOM 702 CD1 ILE A 47 -7.323 4.189 12.200 1.00 0.00 C ATOM 0 H ILE A 47 -3.400 3.390 13.039 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.953 6.180 13.121 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.324 3.660 13.883 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.142 5.992 12.126 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.302 4.566 11.549 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.240 4.934 14.748 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -5.798 5.111 15.776 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.274 6.427 14.676 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.742 4.345 11.206 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -7.163 3.123 12.364 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -8.016 4.571 12.950 1.00 0.00 H new ATOM 714 N ASP A 48 -3.352 4.736 16.016 1.00 0.00 N ATOM 715 CA ASP A 48 -2.933 5.002 17.381 1.00 0.00 C ATOM 716 C ASP A 48 -1.656 5.845 17.363 1.00 0.00 C ATOM 717 O ASP A 48 -1.525 6.796 18.132 1.00 0.00 O ATOM 718 CB ASP A 48 -2.631 3.702 18.128 1.00 0.00 C ATOM 719 CG ASP A 48 -3.650 3.322 19.204 1.00 0.00 C ATOM 720 OD1 ASP A 48 -4.857 3.367 18.884 1.00 0.00 O ATOM 721 OD2 ASP A 48 -3.199 2.996 20.323 1.00 0.00 O ATOM 0 H ASP A 48 -3.517 3.752 15.805 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.743 5.528 17.886 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.571 2.890 17.403 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.649 3.788 18.593 1.00 0.00 H new ATOM 726 N ILE A 49 -0.747 5.465 16.478 1.00 0.00 N ATOM 727 CA ILE A 49 0.515 6.173 16.350 1.00 0.00 C ATOM 728 C ILE A 49 0.258 7.561 15.760 1.00 0.00 C ATOM 729 O ILE A 49 0.393 8.569 16.452 1.00 0.00 O ATOM 730 CB ILE A 49 1.519 5.341 15.550 1.00 0.00 C ATOM 731 CG1 ILE A 49 1.929 4.085 16.321 1.00 0.00 C ATOM 732 CG2 ILE A 49 2.729 6.183 15.142 1.00 0.00 C ATOM 733 CD1 ILE A 49 2.280 2.944 15.365 1.00 0.00 C ATOM 0 H ILE A 49 -0.859 4.675 15.842 1.00 0.00 H new ATOM 0 HA ILE A 49 0.969 6.321 17.330 1.00 0.00 H new ATOM 0 HB ILE A 49 1.033 5.011 14.632 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.786 4.308 16.957 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.116 3.776 16.978 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.426 5.567 14.575 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.399 7.019 14.525 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.225 6.564 16.035 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.568 2.064 15.939 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.414 2.707 14.748 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.109 3.247 14.726 1.00 0.00 H new ATOM 745 N THR A 50 -0.107 7.569 14.486 1.00 0.00 N ATOM 746 CA THR A 50 -0.384 8.817 13.795 1.00 0.00 C ATOM 747 C THR A 50 -1.794 9.309 14.127 1.00 0.00 C ATOM 748 O THR A 50 -1.958 10.311 14.822 1.00 0.00 O ATOM 749 CB THR A 50 -0.157 8.589 12.299 1.00 0.00 C ATOM 750 OG1 THR A 50 -1.232 7.739 11.910 1.00 0.00 O ATOM 751 CG2 THR A 50 1.096 7.758 12.017 1.00 0.00 C ATOM 0 H THR A 50 -0.217 6.731 13.915 1.00 0.00 H new ATOM 0 HA THR A 50 0.289 9.609 14.124 1.00 0.00 H new ATOM 0 HB THR A 50 -0.076 9.551 11.794 1.00 0.00 H new ATOM 0 HG1 THR A 50 -1.029 6.816 12.168 1.00 0.00 H new ATOM 0 HG21 THR A 50 1.210 7.626 10.941 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.971 8.273 12.414 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.001 6.783 12.494 1.00 0.00 H new ATOM 759 N GLY A 51 -2.776 8.581 13.615 1.00 0.00 N ATOM 760 CA GLY A 51 -4.167 8.931 13.849 1.00 0.00 C ATOM 761 C GLY A 51 -4.802 9.523 12.589 1.00 0.00 C ATOM 762 O GLY A 51 -5.740 10.315 12.676 1.00 0.00 O ATOM 0 H GLY A 51 -2.636 7.751 13.039 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.722 8.045 14.158 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.233 9.650 14.666 1.00 0.00 H new ATOM 766 N LYS A 52 -4.267 9.115 11.448 1.00 0.00 N ATOM 767 CA LYS A 52 -4.770 9.595 10.172 1.00 0.00 C ATOM 768 C LYS A 52 -5.971 8.746 9.750 1.00 0.00 C ATOM 769 O LYS A 52 -6.203 7.673 10.306 1.00 0.00 O ATOM 770 CB LYS A 52 -3.648 9.632 9.133 1.00 0.00 C ATOM 771 CG LYS A 52 -2.527 10.577 9.570 1.00 0.00 C ATOM 772 CD LYS A 52 -2.937 12.039 9.378 1.00 0.00 C ATOM 773 CE LYS A 52 -1.711 12.926 9.150 1.00 0.00 C ATOM 774 NZ LYS A 52 -2.044 14.045 8.239 1.00 0.00 N ATOM 0 H LYS A 52 -3.490 8.457 11.380 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.122 10.623 10.264 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.247 8.629 8.989 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.048 9.956 8.172 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.283 10.398 10.617 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.626 10.369 8.993 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.614 12.122 8.528 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.483 12.386 10.255 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.356 13.318 10.103 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.900 12.334 8.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.202 14.637 8.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.361 13.665 7.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.803 14.619 8.658 1.00 0.00 H new ATOM 788 N ASN A 53 -6.703 9.258 8.772 1.00 0.00 N ATOM 789 CA ASN A 53 -7.874 8.560 8.269 1.00 0.00 C ATOM 790 C ASN A 53 -7.537 7.080 8.077 1.00 0.00 C ATOM 791 O ASN A 53 -6.652 6.738 7.293 1.00 0.00 O ATOM 792 CB ASN A 53 -8.314 9.124 6.917 1.00 0.00 C ATOM 793 CG ASN A 53 -8.616 10.621 7.020 1.00 0.00 C ATOM 794 OD1 ASN A 53 -7.754 11.467 6.852 1.00 0.00 O ATOM 795 ND2 ASN A 53 -9.886 10.897 7.304 1.00 0.00 N ATOM 0 H ASN A 53 -6.508 10.148 8.314 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.679 8.689 8.992 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.531 8.957 6.177 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -9.200 8.594 6.569 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -10.189 11.867 7.393 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -10.556 10.139 7.432 1.00 0.00 H new ATOM 802 N GLN A 54 -8.259 6.241 8.804 1.00 0.00 N ATOM 803 CA GLN A 54 -8.048 4.806 8.723 1.00 0.00 C ATOM 804 C GLN A 54 -7.773 4.391 7.277 1.00 0.00 C ATOM 805 O GLN A 54 -6.714 3.843 6.975 1.00 0.00 O ATOM 806 CB GLN A 54 -9.244 4.042 9.296 1.00 0.00 C ATOM 807 CG GLN A 54 -8.918 2.557 9.460 1.00 0.00 C ATOM 808 CD GLN A 54 -10.196 1.719 9.532 1.00 0.00 C ATOM 809 OE1 GLN A 54 -10.796 1.544 10.580 1.00 0.00 O ATOM 810 NE2 GLN A 54 -10.579 1.214 8.363 1.00 0.00 N ATOM 0 H GLN A 54 -8.992 6.528 9.453 1.00 0.00 H new ATOM 0 HA GLN A 54 -7.176 4.552 9.325 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -9.522 4.466 10.261 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -10.104 4.159 8.637 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -8.305 2.221 8.623 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -8.330 2.408 10.366 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -10.031 1.399 7.523 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -11.421 0.641 8.306 1.00 0.00 H new ATOM 819 N ASP A 55 -8.746 4.668 6.421 1.00 0.00 N ATOM 820 CA ASP A 55 -8.622 4.330 5.013 1.00 0.00 C ATOM 821 C ASP A 55 -7.212 4.676 4.532 1.00 0.00 C ATOM 822 O ASP A 55 -6.532 3.841 3.938 1.00 0.00 O ATOM 823 CB ASP A 55 -9.619 5.124 4.166 1.00 0.00 C ATOM 824 CG ASP A 55 -11.092 4.828 4.455 1.00 0.00 C ATOM 825 OD1 ASP A 55 -11.473 3.647 4.310 1.00 0.00 O ATOM 826 OD2 ASP A 55 -11.804 5.791 4.815 1.00 0.00 O ATOM 0 H ASP A 55 -9.623 5.122 6.675 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.824 3.264 4.903 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.440 6.188 4.323 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.422 4.920 3.114 1.00 0.00 H new ATOM 831 N GLU A 56 -6.814 5.910 4.806 1.00 0.00 N ATOM 832 CA GLU A 56 -5.497 6.377 4.408 1.00 0.00 C ATOM 833 C GLU A 56 -4.412 5.481 5.009 1.00 0.00 C ATOM 834 O GLU A 56 -3.460 5.109 4.324 1.00 0.00 O ATOM 835 CB GLU A 56 -5.288 7.838 4.813 1.00 0.00 C ATOM 836 CG GLU A 56 -6.197 8.766 4.006 1.00 0.00 C ATOM 837 CD GLU A 56 -5.534 9.173 2.688 1.00 0.00 C ATOM 838 OE1 GLU A 56 -4.909 8.284 2.069 1.00 0.00 O ATOM 839 OE2 GLU A 56 -5.666 10.363 2.329 1.00 0.00 O ATOM 0 H GLU A 56 -7.381 6.600 5.299 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.426 6.321 3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.493 7.957 5.877 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.246 8.117 4.656 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.144 8.266 3.802 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.426 9.656 4.592 1.00 0.00 H new ATOM 846 N CYS A 57 -4.592 5.160 6.281 1.00 0.00 N ATOM 847 CA CYS A 57 -3.641 4.314 6.982 1.00 0.00 C ATOM 848 C CYS A 57 -3.554 2.976 6.245 1.00 0.00 C ATOM 849 O CYS A 57 -2.464 2.444 6.043 1.00 0.00 O ATOM 850 CB CYS A 57 -4.021 4.133 8.453 1.00 0.00 C ATOM 851 SG CYS A 57 -4.220 5.766 9.254 1.00 0.00 S ATOM 0 H CYS A 57 -5.383 5.471 6.845 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.660 4.790 6.985 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.948 3.566 8.530 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.251 3.558 8.968 1.00 0.00 H new ATOM 0 HG CYS A 57 -5.482 5.993 9.469 1.00 0.00 H new ATOM 857 N VAL A 58 -4.718 2.470 5.864 1.00 0.00 N ATOM 858 CA VAL A 58 -4.788 1.204 5.155 1.00 0.00 C ATOM 859 C VAL A 58 -4.040 1.328 3.826 1.00 0.00 C ATOM 860 O VAL A 58 -3.346 0.400 3.412 1.00 0.00 O ATOM 861 CB VAL A 58 -6.248 0.781 4.981 1.00 0.00 C ATOM 862 CG1 VAL A 58 -6.365 -0.404 4.020 1.00 0.00 C ATOM 863 CG2 VAL A 58 -6.889 0.457 6.332 1.00 0.00 C ATOM 0 H VAL A 58 -5.620 2.914 6.033 1.00 0.00 H new ATOM 0 HA VAL A 58 -4.302 0.416 5.731 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.790 1.620 4.545 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -7.413 -0.685 3.914 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.964 -0.123 3.046 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.801 -1.249 4.414 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.926 0.159 6.180 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.343 -0.358 6.808 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.854 1.339 6.972 1.00 0.00 H new ATOM 873 N ILE A 59 -4.206 2.480 3.194 1.00 0.00 N ATOM 874 CA ILE A 59 -3.555 2.737 1.921 1.00 0.00 C ATOM 875 C ILE A 59 -2.052 2.911 2.147 1.00 0.00 C ATOM 876 O ILE A 59 -1.243 2.237 1.512 1.00 0.00 O ATOM 877 CB ILE A 59 -4.211 3.924 1.213 1.00 0.00 C ATOM 878 CG1 ILE A 59 -5.700 3.664 0.972 1.00 0.00 C ATOM 879 CG2 ILE A 59 -3.472 4.267 -0.082 1.00 0.00 C ATOM 880 CD1 ILE A 59 -6.508 4.958 1.086 1.00 0.00 C ATOM 0 H ILE A 59 -4.783 3.247 3.540 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.681 1.886 1.251 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.137 4.794 1.865 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.841 3.229 -0.017 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -6.068 2.937 1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.959 5.114 -0.565 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -2.438 4.525 0.147 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.492 3.407 -0.751 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.562 4.745 0.910 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -6.384 5.378 2.084 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -6.154 5.674 0.345 1.00 0.00 H new ATOM 892 N ALA A 60 -1.724 3.818 3.055 1.00 0.00 N ATOM 893 CA ALA A 60 -0.332 4.089 3.374 1.00 0.00 C ATOM 894 C ALA A 60 0.387 2.770 3.664 1.00 0.00 C ATOM 895 O ALA A 60 1.360 2.429 2.994 1.00 0.00 O ATOM 896 CB ALA A 60 -0.258 5.065 4.550 1.00 0.00 C ATOM 0 H ALA A 60 -2.398 4.375 3.580 1.00 0.00 H new ATOM 0 HA ALA A 60 0.171 4.559 2.529 1.00 0.00 H new ATOM 0 HB1 ALA A 60 0.786 5.268 4.789 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.757 5.996 4.282 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.750 4.627 5.418 1.00 0.00 H new ATOM 902 N LEU A 61 -0.122 2.063 4.663 1.00 0.00 N ATOM 903 CA LEU A 61 0.459 0.789 5.050 1.00 0.00 C ATOM 904 C LEU A 61 0.712 -0.052 3.797 1.00 0.00 C ATOM 905 O LEU A 61 1.846 -0.446 3.528 1.00 0.00 O ATOM 906 CB LEU A 61 -0.420 0.093 6.091 1.00 0.00 C ATOM 907 CG LEU A 61 0.219 -1.084 6.829 1.00 0.00 C ATOM 908 CD1 LEU A 61 1.653 -0.755 7.248 1.00 0.00 C ATOM 909 CD2 LEU A 61 -0.641 -1.517 8.018 1.00 0.00 C ATOM 0 H LEU A 61 -0.930 2.349 5.216 1.00 0.00 H new ATOM 0 HA LEU A 61 1.424 0.941 5.533 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.731 0.833 6.828 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.324 -0.262 5.596 1.00 0.00 H new ATOM 0 HG LEU A 61 0.270 -1.930 6.144 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.084 -1.609 7.771 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.249 -0.533 6.363 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.649 0.111 7.909 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.164 -2.355 8.526 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.746 -0.684 8.713 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.626 -1.820 7.663 1.00 0.00 H new ATOM 921 N HIS A 62 -0.363 -0.304 3.065 1.00 0.00 N ATOM 922 CA HIS A 62 -0.272 -1.091 1.847 1.00 0.00 C ATOM 923 C HIS A 62 0.779 -0.480 0.918 1.00 0.00 C ATOM 924 O HIS A 62 1.742 -1.145 0.540 1.00 0.00 O ATOM 925 CB HIS A 62 -1.643 -1.227 1.183 1.00 0.00 C ATOM 926 CG HIS A 62 -1.587 -1.666 -0.260 1.00 0.00 C ATOM 927 ND1 HIS A 62 -2.076 -2.886 -0.692 1.00 0.00 N ATOM 928 CD2 HIS A 62 -1.094 -1.036 -1.365 1.00 0.00 C ATOM 929 CE1 HIS A 62 -1.881 -2.976 -2.000 1.00 0.00 C ATOM 930 NE2 HIS A 62 -1.272 -1.828 -2.415 1.00 0.00 N ATOM 0 H HIS A 62 -1.302 0.023 3.292 1.00 0.00 H new ATOM 0 HA HIS A 62 0.051 -2.104 2.088 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -2.239 -1.945 1.747 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -2.159 -0.269 1.241 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.636 -0.058 -1.382 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -2.156 -3.811 -2.627 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -0.999 -1.614 -3.374 1.00 0.00 H new ATOM 938 N ASP A 63 0.558 0.781 0.576 1.00 0.00 N ATOM 939 CA ASP A 63 1.473 1.490 -0.302 1.00 0.00 C ATOM 940 C ASP A 63 2.913 1.126 0.068 1.00 0.00 C ATOM 941 O ASP A 63 3.717 0.799 -0.803 1.00 0.00 O ATOM 942 CB ASP A 63 1.316 3.005 -0.154 1.00 0.00 C ATOM 943 CG ASP A 63 1.081 3.761 -1.463 1.00 0.00 C ATOM 944 OD1 ASP A 63 1.774 3.422 -2.447 1.00 0.00 O ATOM 945 OD2 ASP A 63 0.213 4.661 -1.451 1.00 0.00 O ATOM 0 H ASP A 63 -0.242 1.330 0.891 1.00 0.00 H new ATOM 0 HA ASP A 63 1.246 1.202 -1.329 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.482 3.205 0.518 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.212 3.403 0.322 1.00 0.00 H new ATOM 950 N CYS A 64 3.193 1.195 1.361 1.00 0.00 N ATOM 951 CA CYS A 64 4.521 0.877 1.857 1.00 0.00 C ATOM 952 C CYS A 64 4.821 -0.586 1.523 1.00 0.00 C ATOM 953 O CYS A 64 5.753 -0.877 0.775 1.00 0.00 O ATOM 954 CB CYS A 64 4.648 1.157 3.356 1.00 0.00 C ATOM 955 SG CYS A 64 5.559 2.722 3.625 1.00 0.00 S ATOM 0 H CYS A 64 2.523 1.467 2.080 1.00 0.00 H new ATOM 0 HA CYS A 64 5.256 1.518 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.658 1.221 3.808 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.169 0.334 3.845 1.00 0.00 H new ATOM 0 HG CYS A 64 6.748 2.627 3.107 1.00 0.00 H new ATOM 961 N ASN A 65 4.013 -1.468 2.093 1.00 0.00 N ATOM 962 CA ASN A 65 4.180 -2.893 1.865 1.00 0.00 C ATOM 963 C ASN A 65 3.560 -3.667 3.030 1.00 0.00 C ATOM 964 O ASN A 65 3.156 -4.818 2.870 1.00 0.00 O ATOM 965 CB ASN A 65 5.661 -3.268 1.782 1.00 0.00 C ATOM 966 CG ASN A 65 6.103 -3.437 0.328 1.00 0.00 C ATOM 967 OD1 ASN A 65 5.371 -3.924 -0.518 1.00 0.00 O ATOM 968 ND2 ASN A 65 7.339 -3.009 0.085 1.00 0.00 N ATOM 0 H ASN A 65 3.241 -1.223 2.712 1.00 0.00 H new ATOM 0 HA ASN A 65 3.692 -3.144 0.923 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.263 -2.496 2.261 1.00 0.00 H new ATOM 0 HB3 ASN A 65 5.836 -4.194 2.329 1.00 0.00 H new ATOM 0 HD21 ASN A 65 7.727 -3.079 -0.856 1.00 0.00 H new ATOM 0 HD22 ASN A 65 7.899 -2.611 0.839 1.00 0.00 H new ATOM 975 N GLY A 66 3.505 -3.005 4.176 1.00 0.00 N ATOM 976 CA GLY A 66 2.942 -3.617 5.368 1.00 0.00 C ATOM 977 C GLY A 66 3.843 -3.385 6.582 1.00 0.00 C ATOM 978 O GLY A 66 4.082 -4.302 7.366 1.00 0.00 O ATOM 0 H GLY A 66 3.841 -2.051 4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.952 -3.203 5.561 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.813 -4.687 5.205 1.00 0.00 H new ATOM 982 N ASP A 67 4.319 -2.154 6.699 1.00 0.00 N ATOM 983 CA ASP A 67 5.189 -1.790 7.804 1.00 0.00 C ATOM 984 C ASP A 67 4.673 -0.503 8.451 1.00 0.00 C ATOM 985 O ASP A 67 4.709 0.562 7.837 1.00 0.00 O ATOM 986 CB ASP A 67 6.618 -1.535 7.320 1.00 0.00 C ATOM 987 CG ASP A 67 7.684 -2.436 7.946 1.00 0.00 C ATOM 988 OD1 ASP A 67 7.876 -3.547 7.407 1.00 0.00 O ATOM 989 OD2 ASP A 67 8.282 -1.994 8.951 1.00 0.00 O ATOM 0 H ASP A 67 4.118 -1.396 6.047 1.00 0.00 H new ATOM 0 HA ASP A 67 5.191 -2.615 8.517 1.00 0.00 H new ATOM 0 HB2 ASP A 67 6.647 -1.662 6.238 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.875 -0.496 7.526 1.00 0.00 H new ATOM 994 N VAL A 68 4.204 -0.645 9.682 1.00 0.00 N ATOM 995 CA VAL A 68 3.681 0.493 10.419 1.00 0.00 C ATOM 996 C VAL A 68 4.711 1.625 10.400 1.00 0.00 C ATOM 997 O VAL A 68 4.364 2.781 10.164 1.00 0.00 O ATOM 998 CB VAL A 68 3.291 0.065 11.835 1.00 0.00 C ATOM 999 CG1 VAL A 68 3.273 1.264 12.786 1.00 0.00 C ATOM 1000 CG2 VAL A 68 1.941 -0.656 11.837 1.00 0.00 C ATOM 0 H VAL A 68 4.175 -1.530 10.187 1.00 0.00 H new ATOM 0 HA VAL A 68 2.774 0.870 9.946 1.00 0.00 H new ATOM 0 HB VAL A 68 4.046 -0.635 12.193 1.00 0.00 H new ATOM 0 HG11 VAL A 68 2.993 0.931 13.785 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.264 1.717 12.819 1.00 0.00 H new ATOM 0 HG13 VAL A 68 2.550 1.998 12.432 1.00 0.00 H new ATOM 0 HG21 VAL A 68 1.687 -0.950 12.855 1.00 0.00 H new ATOM 0 HG22 VAL A 68 1.171 0.011 11.449 1.00 0.00 H new ATOM 0 HG23 VAL A 68 2.002 -1.544 11.208 1.00 0.00 H new ATOM 1010 N ASN A 69 5.957 1.252 10.651 1.00 0.00 N ATOM 1011 CA ASN A 69 7.040 2.221 10.666 1.00 0.00 C ATOM 1012 C ASN A 69 7.147 2.881 9.289 1.00 0.00 C ATOM 1013 O ASN A 69 6.959 4.090 9.160 1.00 0.00 O ATOM 1014 CB ASN A 69 8.379 1.547 10.972 1.00 0.00 C ATOM 1015 CG ASN A 69 8.223 0.493 12.070 1.00 0.00 C ATOM 1016 OD1 ASN A 69 8.206 -0.701 11.821 1.00 0.00 O ATOM 1017 ND2 ASN A 69 8.111 0.999 13.294 1.00 0.00 N ATOM 0 H ASN A 69 6.241 0.292 10.846 1.00 0.00 H new ATOM 0 HA ASN A 69 6.822 2.958 11.439 1.00 0.00 H new ATOM 0 HB2 ASN A 69 8.771 1.081 10.068 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.105 2.298 11.284 1.00 0.00 H new ATOM 0 HD21 ASN A 69 8.003 0.377 14.095 1.00 0.00 H new ATOM 0 HD22 ASN A 69 8.133 2.009 13.432 1.00 0.00 H new ATOM 1024 N ARG A 70 7.448 2.057 8.296 1.00 0.00 N ATOM 1025 CA ARG A 70 7.582 2.545 6.934 1.00 0.00 C ATOM 1026 C ARG A 70 6.408 3.461 6.580 1.00 0.00 C ATOM 1027 O ARG A 70 6.599 4.519 5.982 1.00 0.00 O ATOM 1028 CB ARG A 70 7.635 1.387 5.936 1.00 0.00 C ATOM 1029 CG ARG A 70 8.849 0.493 6.198 1.00 0.00 C ATOM 1030 CD ARG A 70 10.153 1.254 5.951 1.00 0.00 C ATOM 1031 NE ARG A 70 11.307 0.336 6.077 1.00 0.00 N ATOM 1032 CZ ARG A 70 12.513 0.567 5.540 1.00 0.00 C ATOM 1033 NH1 ARG A 70 12.730 1.687 4.837 1.00 0.00 N ATOM 1034 NH2 ARG A 70 13.501 -0.323 5.706 1.00 0.00 N ATOM 0 H ARG A 70 7.603 1.055 8.407 1.00 0.00 H new ATOM 0 HA ARG A 70 8.515 3.105 6.873 1.00 0.00 H new ATOM 0 HB2 ARG A 70 6.722 0.797 6.009 1.00 0.00 H new ATOM 0 HB3 ARG A 70 7.680 1.779 4.920 1.00 0.00 H new ATOM 0 HG2 ARG A 70 8.824 0.131 7.226 1.00 0.00 H new ATOM 0 HG3 ARG A 70 8.807 -0.383 5.551 1.00 0.00 H new ATOM 0 HD2 ARG A 70 10.140 1.701 4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 70 10.248 2.071 6.666 1.00 0.00 H new ATOM 0 HE ARG A 70 11.176 -0.526 6.606 1.00 0.00 H new ATOM 0 HH11 ARG A 70 11.977 2.364 4.711 1.00 0.00 H new ATOM 0 HH12 ARG A 70 13.648 1.863 4.428 1.00 0.00 H new ATOM 0 HH21 ARG A 70 13.335 -1.176 6.241 1.00 0.00 H new ATOM 0 HH22 ARG A 70 14.419 -0.148 5.298 1.00 0.00 H new ATOM 1048 N ALA A 71 5.219 3.021 6.964 1.00 0.00 N ATOM 1049 CA ALA A 71 4.014 3.787 6.695 1.00 0.00 C ATOM 1050 C ALA A 71 4.125 5.157 7.368 1.00 0.00 C ATOM 1051 O ALA A 71 4.024 6.188 6.705 1.00 0.00 O ATOM 1052 CB ALA A 71 2.791 3.001 7.173 1.00 0.00 C ATOM 0 H ALA A 71 5.064 2.143 7.460 1.00 0.00 H new ATOM 0 HA ALA A 71 3.897 3.953 5.624 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.887 3.576 6.971 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.741 2.049 6.645 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.872 2.817 8.244 1.00 0.00 H new ATOM 1058 N ILE A 72 4.332 5.123 8.676 1.00 0.00 N ATOM 1059 CA ILE A 72 4.458 6.349 9.446 1.00 0.00 C ATOM 1060 C ILE A 72 5.397 7.311 8.714 1.00 0.00 C ATOM 1061 O ILE A 72 5.100 8.498 8.588 1.00 0.00 O ATOM 1062 CB ILE A 72 4.891 6.039 10.880 1.00 0.00 C ATOM 1063 CG1 ILE A 72 3.762 5.360 11.658 1.00 0.00 C ATOM 1064 CG2 ILE A 72 5.395 7.300 11.585 1.00 0.00 C ATOM 1065 CD1 ILE A 72 4.318 4.338 12.652 1.00 0.00 C ATOM 0 H ILE A 72 4.416 4.266 9.222 1.00 0.00 H new ATOM 0 HA ILE A 72 3.492 6.847 9.530 1.00 0.00 H new ATOM 0 HB ILE A 72 5.724 5.337 10.842 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.180 6.112 12.191 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.083 4.865 10.963 1.00 0.00 H new ATOM 0 HG21 ILE A 72 5.697 7.052 12.603 1.00 0.00 H new ATOM 0 HG22 ILE A 72 6.249 7.704 11.042 1.00 0.00 H new ATOM 0 HG23 ILE A 72 4.599 8.044 11.614 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.495 3.870 13.192 1.00 0.00 H new ATOM 0 HD12 ILE A 72 4.879 3.574 12.113 1.00 0.00 H new ATOM 0 HD13 ILE A 72 4.977 4.840 13.360 1.00 0.00 H new ATOM 1077 N ASN A 73 6.511 6.762 8.252 1.00 0.00 N ATOM 1078 CA ASN A 73 7.496 7.557 7.537 1.00 0.00 C ATOM 1079 C ASN A 73 6.809 8.298 6.388 1.00 0.00 C ATOM 1080 O ASN A 73 7.147 9.444 6.094 1.00 0.00 O ATOM 1081 CB ASN A 73 8.591 6.670 6.940 1.00 0.00 C ATOM 1082 CG ASN A 73 9.927 6.898 7.649 1.00 0.00 C ATOM 1083 OD1 ASN A 73 10.661 7.830 7.362 1.00 0.00 O ATOM 1084 ND2 ASN A 73 10.202 5.998 8.588 1.00 0.00 N ATOM 0 H ASN A 73 6.753 5.777 8.359 1.00 0.00 H new ATOM 0 HA ASN A 73 7.943 8.256 8.244 1.00 0.00 H new ATOM 0 HB2 ASN A 73 8.303 5.622 7.027 1.00 0.00 H new ATOM 0 HB3 ASN A 73 8.698 6.884 5.877 1.00 0.00 H new ATOM 0 HD21 ASN A 73 11.071 6.063 9.118 1.00 0.00 H new ATOM 0 HD22 ASN A 73 9.544 5.242 8.778 1.00 0.00 H new ATOM 1091 N VAL A 74 5.858 7.614 5.769 1.00 0.00 N ATOM 1092 CA VAL A 74 5.121 8.193 4.659 1.00 0.00 C ATOM 1093 C VAL A 74 3.986 9.062 5.204 1.00 0.00 C ATOM 1094 O VAL A 74 3.855 10.226 4.828 1.00 0.00 O ATOM 1095 CB VAL A 74 4.631 7.087 3.723 1.00 0.00 C ATOM 1096 CG1 VAL A 74 3.903 7.676 2.513 1.00 0.00 C ATOM 1097 CG2 VAL A 74 5.788 6.188 3.282 1.00 0.00 C ATOM 0 H VAL A 74 5.581 6.664 6.015 1.00 0.00 H new ATOM 0 HA VAL A 74 5.768 8.839 4.066 1.00 0.00 H new ATOM 0 HB VAL A 74 3.921 6.472 4.275 1.00 0.00 H new ATOM 0 HG11 VAL A 74 3.565 6.869 1.863 1.00 0.00 H new ATOM 0 HG12 VAL A 74 3.043 8.254 2.852 1.00 0.00 H new ATOM 0 HG13 VAL A 74 4.582 8.326 1.961 1.00 0.00 H new ATOM 0 HG21 VAL A 74 5.412 5.410 2.617 1.00 0.00 H new ATOM 0 HG22 VAL A 74 6.533 6.785 2.756 1.00 0.00 H new ATOM 0 HG23 VAL A 74 6.245 5.727 4.158 1.00 0.00 H new ATOM 1107 N LEU A 75 3.194 8.463 6.081 1.00 0.00 N ATOM 1108 CA LEU A 75 2.074 9.168 6.682 1.00 0.00 C ATOM 1109 C LEU A 75 2.547 10.533 7.184 1.00 0.00 C ATOM 1110 O LEU A 75 2.003 11.565 6.793 1.00 0.00 O ATOM 1111 CB LEU A 75 1.418 8.308 7.764 1.00 0.00 C ATOM 1112 CG LEU A 75 0.333 7.340 7.286 1.00 0.00 C ATOM 1113 CD1 LEU A 75 0.168 6.175 8.263 1.00 0.00 C ATOM 1114 CD2 LEU A 75 -0.987 8.074 7.041 1.00 0.00 C ATOM 0 H LEU A 75 3.305 7.497 6.390 1.00 0.00 H new ATOM 0 HA LEU A 75 1.297 9.352 5.940 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.197 7.732 8.264 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.982 8.970 8.512 1.00 0.00 H new ATOM 0 HG LEU A 75 0.649 6.917 6.332 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.609 5.503 7.899 1.00 0.00 H new ATOM 0 HD12 LEU A 75 1.110 5.632 8.344 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.114 6.559 9.243 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.741 7.363 6.702 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.320 8.543 7.967 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.842 8.840 6.279 1.00 0.00 H new ATOM 1126 N LEU A 76 3.554 10.496 8.043 1.00 0.00 N ATOM 1127 CA LEU A 76 4.106 11.718 8.603 1.00 0.00 C ATOM 1128 C LEU A 76 4.207 12.777 7.504 1.00 0.00 C ATOM 1129 O LEU A 76 3.648 13.865 7.633 1.00 0.00 O ATOM 1130 CB LEU A 76 5.435 11.433 9.306 1.00 0.00 C ATOM 1131 CG LEU A 76 5.340 10.732 10.662 1.00 0.00 C ATOM 1132 CD1 LEU A 76 6.689 10.133 11.066 1.00 0.00 C ATOM 1133 CD2 LEU A 76 4.791 11.679 11.731 1.00 0.00 C ATOM 0 H LEU A 76 4.003 9.639 8.365 1.00 0.00 H new ATOM 0 HA LEU A 76 3.444 12.117 9.372 1.00 0.00 H new ATOM 0 HB2 LEU A 76 6.049 10.821 8.645 1.00 0.00 H new ATOM 0 HB3 LEU A 76 5.960 12.378 9.444 1.00 0.00 H new ATOM 0 HG LEU A 76 4.635 9.906 10.570 1.00 0.00 H new ATOM 0 HD11 LEU A 76 6.593 9.641 12.034 1.00 0.00 H new ATOM 0 HD12 LEU A 76 7.003 9.405 10.318 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.433 10.926 11.135 1.00 0.00 H new ATOM 0 HD21 LEU A 76 4.733 11.156 12.686 1.00 0.00 H new ATOM 0 HD22 LEU A 76 5.452 12.540 11.828 1.00 0.00 H new ATOM 0 HD23 LEU A 76 3.796 12.016 11.442 1.00 0.00 H new