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+ -159:sc= 0.307 (180deg=0.157) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0637 X(o=-0.064,f=-0.2) USER MOD Single : A 50 THR OG1 : rot -76:sc= 1.16! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 54 GLN : amide:sc= -0.0812 K(o=-0.081,f=-1.3!) USER MOD Single : A 57 CYS SG : rot 67:sc= 0.058 USER MOD Single : A 62 HIS : no HD1:sc= -0.999 K(o=-1,f=-0.26) USER MOD Single : A 64 CYS SG : rot 58:sc= -1.13 USER MOD Single : A 65 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.6!) USER MOD Single : A 69 ASN : amide:sc= 0.583 K(o=0.58,f=-3.8!) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 527 N ALA A 37 -5.583 -10.138 9.332 1.00 0.00 N ATOM 528 CA ALA A 37 -5.624 -9.570 10.668 1.00 0.00 C ATOM 529 C ALA A 37 -4.303 -8.853 10.955 1.00 0.00 C ATOM 530 O ALA A 37 -4.298 -7.740 11.478 1.00 0.00 O ATOM 531 CB ALA A 37 -5.920 -10.675 11.684 1.00 0.00 C ATOM 0 HA ALA A 37 -6.423 -8.832 10.746 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.951 -10.249 12.687 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.883 -11.132 11.454 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.138 -11.433 11.636 1.00 0.00 H new ATOM 537 N ASP A 38 -3.216 -9.520 10.599 1.00 0.00 N ATOM 538 CA ASP A 38 -1.892 -8.961 10.811 1.00 0.00 C ATOM 539 C ASP A 38 -1.901 -7.480 10.425 1.00 0.00 C ATOM 540 O ASP A 38 -1.607 -6.618 11.252 1.00 0.00 O ATOM 541 CB ASP A 38 -0.849 -9.669 9.943 1.00 0.00 C ATOM 542 CG ASP A 38 -0.770 -11.184 10.135 1.00 0.00 C ATOM 543 OD1 ASP A 38 -0.258 -11.596 11.199 1.00 0.00 O ATOM 544 OD2 ASP A 38 -1.223 -11.897 9.213 1.00 0.00 O ATOM 0 H ASP A 38 -3.225 -10.443 10.165 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.635 -9.092 11.862 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.068 -9.461 8.896 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.130 -9.239 10.155 1.00 0.00 H new ATOM 549 N PHE A 39 -2.241 -7.230 9.169 1.00 0.00 N ATOM 550 CA PHE A 39 -2.292 -5.869 8.664 1.00 0.00 C ATOM 551 C PHE A 39 -3.269 -5.018 9.479 1.00 0.00 C ATOM 552 O PHE A 39 -2.968 -3.876 9.820 1.00 0.00 O ATOM 553 CB PHE A 39 -2.785 -5.946 7.218 1.00 0.00 C ATOM 554 CG PHE A 39 -2.926 -4.585 6.535 1.00 0.00 C ATOM 555 CD1 PHE A 39 -1.866 -4.041 5.878 1.00 0.00 C ATOM 556 CD2 PHE A 39 -4.110 -3.918 6.584 1.00 0.00 C ATOM 557 CE1 PHE A 39 -1.997 -2.777 5.243 1.00 0.00 C ATOM 558 CE2 PHE A 39 -4.241 -2.655 5.950 1.00 0.00 C ATOM 559 CZ PHE A 39 -3.181 -2.111 5.293 1.00 0.00 C ATOM 0 H PHE A 39 -2.484 -7.948 8.486 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.306 -5.409 8.733 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.093 -6.560 6.641 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.751 -6.451 7.201 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.925 -4.570 5.839 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.951 -4.350 7.106 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.156 -2.345 4.721 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -5.182 -2.126 5.989 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.280 -1.150 4.811 1.00 0.00 H new ATOM 569 N GLU A 40 -4.420 -5.609 9.766 1.00 0.00 N ATOM 570 CA GLU A 40 -5.443 -4.919 10.534 1.00 0.00 C ATOM 571 C GLU A 40 -4.845 -4.344 11.819 1.00 0.00 C ATOM 572 O GLU A 40 -4.901 -3.136 12.047 1.00 0.00 O ATOM 573 CB GLU A 40 -6.616 -5.851 10.844 1.00 0.00 C ATOM 574 CG GLU A 40 -7.660 -5.810 9.727 1.00 0.00 C ATOM 575 CD GLU A 40 -8.925 -6.570 10.130 1.00 0.00 C ATOM 576 OE1 GLU A 40 -9.332 -6.415 11.301 1.00 0.00 O ATOM 577 OE2 GLU A 40 -9.457 -7.290 9.257 1.00 0.00 O ATOM 0 H GLU A 40 -4.667 -6.557 9.481 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.826 -4.093 9.934 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.252 -6.871 10.969 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.077 -5.560 11.788 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.911 -4.775 9.497 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.243 -6.246 8.819 1.00 0.00 H new ATOM 584 N GLU A 41 -4.286 -5.235 12.624 1.00 0.00 N ATOM 585 CA GLU A 41 -3.678 -4.830 13.881 1.00 0.00 C ATOM 586 C GLU A 41 -2.654 -3.719 13.641 1.00 0.00 C ATOM 587 O GLU A 41 -2.443 -2.867 14.504 1.00 0.00 O ATOM 588 CB GLU A 41 -3.035 -6.024 14.588 1.00 0.00 C ATOM 589 CG GLU A 41 -3.757 -6.338 15.900 1.00 0.00 C ATOM 590 CD GLU A 41 -3.068 -5.653 17.082 1.00 0.00 C ATOM 591 OE1 GLU A 41 -2.074 -6.231 17.573 1.00 0.00 O ATOM 592 OE2 GLU A 41 -3.550 -4.566 17.468 1.00 0.00 O ATOM 0 H GLU A 41 -4.241 -6.236 12.431 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.461 -4.442 14.533 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.064 -6.896 13.935 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.985 -5.810 14.789 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.794 -6.007 15.837 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.776 -7.416 16.060 1.00 0.00 H new ATOM 599 N LYS A 42 -2.045 -3.762 12.465 1.00 0.00 N ATOM 600 CA LYS A 42 -1.048 -2.769 12.101 1.00 0.00 C ATOM 601 C LYS A 42 -1.745 -1.442 11.795 1.00 0.00 C ATOM 602 O LYS A 42 -1.369 -0.401 12.332 1.00 0.00 O ATOM 603 CB LYS A 42 -0.173 -3.283 10.957 1.00 0.00 C ATOM 604 CG LYS A 42 0.836 -4.317 11.460 1.00 0.00 C ATOM 605 CD LYS A 42 2.021 -4.439 10.499 1.00 0.00 C ATOM 606 CE LYS A 42 2.909 -5.628 10.872 1.00 0.00 C ATOM 607 NZ LYS A 42 4.295 -5.408 10.402 1.00 0.00 N ATOM 0 H LYS A 42 -2.223 -4.469 11.752 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.368 -2.588 12.934 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.801 -3.728 10.186 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.355 -2.449 10.495 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.193 -4.031 12.449 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.348 -5.286 11.566 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.656 -4.559 9.479 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.608 -3.521 10.521 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.903 -5.769 11.953 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.509 -6.541 10.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.787 -6.321 10.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.276 -4.954 9.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.797 -4.794 11.075 1.00 0.00 H new ATOM 621 N VAL A 43 -2.748 -1.522 10.933 1.00 0.00 N ATOM 622 CA VAL A 43 -3.500 -0.340 10.548 1.00 0.00 C ATOM 623 C VAL A 43 -3.869 0.454 11.803 1.00 0.00 C ATOM 624 O VAL A 43 -3.597 1.651 11.887 1.00 0.00 O ATOM 625 CB VAL A 43 -4.719 -0.744 9.716 1.00 0.00 C ATOM 626 CG1 VAL A 43 -5.609 0.466 9.424 1.00 0.00 C ATOM 627 CG2 VAL A 43 -4.293 -1.437 8.420 1.00 0.00 C ATOM 0 H VAL A 43 -3.057 -2.387 10.490 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.894 0.311 9.917 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.302 -1.456 10.300 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.468 0.151 8.831 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.955 0.898 10.363 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.039 1.211 8.869 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.178 -1.714 7.847 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.677 -0.758 7.830 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.720 -2.333 8.658 1.00 0.00 H new ATOM 637 N LYS A 44 -4.484 -0.243 12.747 1.00 0.00 N ATOM 638 CA LYS A 44 -4.893 0.382 13.993 1.00 0.00 C ATOM 639 C LYS A 44 -3.676 1.026 14.659 1.00 0.00 C ATOM 640 O LYS A 44 -3.765 2.134 15.186 1.00 0.00 O ATOM 641 CB LYS A 44 -5.621 -0.626 14.885 1.00 0.00 C ATOM 642 CG LYS A 44 -7.106 -0.703 14.526 1.00 0.00 C ATOM 643 CD LYS A 44 -7.863 -1.596 15.512 1.00 0.00 C ATOM 644 CE LYS A 44 -9.319 -1.779 15.079 1.00 0.00 C ATOM 645 NZ LYS A 44 -10.221 -1.694 16.249 1.00 0.00 N ATOM 0 H LYS A 44 -4.709 -1.235 12.674 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.611 1.179 13.801 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.165 -1.610 14.775 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.510 -0.338 15.931 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.537 0.298 14.531 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.220 -1.094 13.515 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.374 -2.568 15.577 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -7.829 -1.155 16.508 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -9.587 -1.015 14.349 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.440 -2.745 14.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.205 -1.820 15.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.975 -2.439 16.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.117 -0.763 16.700 1.00 0.00 H new ATOM 659 N GLN A 45 -2.566 0.304 14.614 1.00 0.00 N ATOM 660 CA GLN A 45 -1.332 0.791 15.207 1.00 0.00 C ATOM 661 C GLN A 45 -0.946 2.140 14.596 1.00 0.00 C ATOM 662 O GLN A 45 -0.440 3.019 15.293 1.00 0.00 O ATOM 663 CB GLN A 45 -0.204 -0.229 15.041 1.00 0.00 C ATOM 664 CG GLN A 45 0.079 -0.954 16.358 1.00 0.00 C ATOM 665 CD GLN A 45 1.452 -0.570 16.912 1.00 0.00 C ATOM 666 OE1 GLN A 45 1.590 0.307 17.750 1.00 0.00 O ATOM 667 NE2 GLN A 45 2.458 -1.273 16.399 1.00 0.00 N ATOM 0 H GLN A 45 -2.495 -0.614 14.176 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.496 0.931 16.275 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.475 -0.954 14.274 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.699 0.275 14.698 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.693 -0.706 17.087 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.035 -2.032 16.201 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.273 -1.993 15.701 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.414 -1.092 16.704 1.00 0.00 H new ATOM 676 N LEU A 46 -1.199 2.261 13.301 1.00 0.00 N ATOM 677 CA LEU A 46 -0.884 3.488 12.589 1.00 0.00 C ATOM 678 C LEU A 46 -1.735 4.630 13.148 1.00 0.00 C ATOM 679 O LEU A 46 -1.235 5.734 13.362 1.00 0.00 O ATOM 680 CB LEU A 46 -1.040 3.287 11.080 1.00 0.00 C ATOM 681 CG LEU A 46 0.192 2.759 10.343 1.00 0.00 C ATOM 682 CD1 LEU A 46 -0.129 2.471 8.875 1.00 0.00 C ATOM 683 CD2 LEU A 46 1.374 3.718 10.493 1.00 0.00 C ATOM 0 H LEU A 46 -1.618 1.530 12.727 1.00 0.00 H new ATOM 0 HA LEU A 46 0.160 3.761 12.745 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.865 2.596 10.909 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.325 4.240 10.634 1.00 0.00 H new ATOM 0 HG LEU A 46 0.484 1.814 10.801 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.764 2.097 8.374 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.919 1.723 8.815 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.461 3.388 8.388 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.237 3.319 9.960 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.109 4.690 10.078 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.620 3.830 11.549 1.00 0.00 H new ATOM 695 N ILE A 47 -3.005 4.326 13.370 1.00 0.00 N ATOM 696 CA ILE A 47 -3.929 5.313 13.900 1.00 0.00 C ATOM 697 C ILE A 47 -3.468 5.739 15.295 1.00 0.00 C ATOM 698 O ILE A 47 -3.198 6.916 15.531 1.00 0.00 O ATOM 699 CB ILE A 47 -5.363 4.779 13.863 1.00 0.00 C ATOM 700 CG1 ILE A 47 -5.989 4.987 12.482 1.00 0.00 C ATOM 701 CG2 ILE A 47 -6.209 5.401 14.976 1.00 0.00 C ATOM 702 CD1 ILE A 47 -7.335 4.267 12.377 1.00 0.00 C ATOM 0 H ILE A 47 -3.416 3.409 13.192 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.930 6.207 13.277 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.333 3.705 14.045 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.127 6.052 12.298 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.313 4.615 11.712 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.223 5.004 14.927 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -5.771 5.159 15.944 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.236 6.483 14.851 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.759 4.431 11.386 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -7.190 3.199 12.538 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -8.017 4.658 13.132 1.00 0.00 H new ATOM 714 N ASP A 48 -3.393 4.760 16.184 1.00 0.00 N ATOM 715 CA ASP A 48 -2.969 5.018 17.550 1.00 0.00 C ATOM 716 C ASP A 48 -1.629 5.756 17.532 1.00 0.00 C ATOM 717 O ASP A 48 -1.416 6.684 18.311 1.00 0.00 O ATOM 718 CB ASP A 48 -2.781 3.713 18.325 1.00 0.00 C ATOM 719 CG ASP A 48 -3.806 3.465 19.433 1.00 0.00 C ATOM 720 OD1 ASP A 48 -3.927 4.355 20.303 1.00 0.00 O ATOM 721 OD2 ASP A 48 -4.444 2.392 19.386 1.00 0.00 O ATOM 0 H ASP A 48 -3.619 3.785 15.985 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.740 5.616 18.035 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.821 2.881 17.621 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.784 3.710 18.766 1.00 0.00 H new ATOM 726 N ILE A 49 -0.759 5.315 16.635 1.00 0.00 N ATOM 727 CA ILE A 49 0.555 5.922 16.505 1.00 0.00 C ATOM 728 C ILE A 49 0.400 7.368 16.032 1.00 0.00 C ATOM 729 O ILE A 49 0.655 8.304 16.790 1.00 0.00 O ATOM 730 CB ILE A 49 1.451 5.072 15.602 1.00 0.00 C ATOM 731 CG1 ILE A 49 1.857 3.772 16.298 1.00 0.00 C ATOM 732 CG2 ILE A 49 2.665 5.871 15.126 1.00 0.00 C ATOM 733 CD1 ILE A 49 2.202 2.687 15.277 1.00 0.00 C ATOM 0 H ILE A 49 -0.938 4.544 15.991 1.00 0.00 H new ATOM 0 HA ILE A 49 1.056 5.955 17.472 1.00 0.00 H new ATOM 0 HB ILE A 49 0.879 4.797 14.716 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.716 3.954 16.944 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.044 3.429 16.938 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.285 5.244 14.486 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.329 6.743 14.564 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.247 6.197 15.988 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.487 1.774 15.799 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.334 2.490 14.648 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.031 3.023 14.655 1.00 0.00 H new ATOM 745 N THR A 50 -0.018 7.507 14.783 1.00 0.00 N ATOM 746 CA THR A 50 -0.210 8.824 14.200 1.00 0.00 C ATOM 747 C THR A 50 -1.611 9.350 14.520 1.00 0.00 C ATOM 748 O THR A 50 -1.762 10.295 15.294 1.00 0.00 O ATOM 749 CB THR A 50 0.072 8.723 12.700 1.00 0.00 C ATOM 750 OG1 THR A 50 -1.010 7.947 12.194 1.00 0.00 O ATOM 751 CG2 THR A 50 1.311 7.880 12.393 1.00 0.00 C ATOM 0 H THR A 50 -0.229 6.729 14.158 1.00 0.00 H new ATOM 0 HA THR A 50 0.482 9.550 14.628 1.00 0.00 H new ATOM 0 HB THR A 50 0.202 9.723 12.287 1.00 0.00 H new ATOM 0 HG1 THR A 50 -0.867 7.003 12.415 1.00 0.00 H new ATOM 0 HG21 THR A 50 1.466 7.840 11.315 1.00 0.00 H new ATOM 0 HG22 THR A 50 2.183 8.328 12.869 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.168 6.870 12.776 1.00 0.00 H new ATOM 759 N GLY A 51 -2.601 8.715 13.910 1.00 0.00 N ATOM 760 CA GLY A 51 -3.984 9.107 14.120 1.00 0.00 C ATOM 761 C GLY A 51 -4.585 9.704 12.846 1.00 0.00 C ATOM 762 O GLY A 51 -5.541 10.474 12.908 1.00 0.00 O ATOM 0 H GLY A 51 -2.473 7.931 13.270 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.568 8.241 14.430 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.040 9.836 14.929 1.00 0.00 H new ATOM 766 N LYS A 52 -3.999 9.324 11.720 1.00 0.00 N ATOM 767 CA LYS A 52 -4.464 9.812 10.433 1.00 0.00 C ATOM 768 C LYS A 52 -5.719 9.039 10.022 1.00 0.00 C ATOM 769 O LYS A 52 -6.193 8.179 10.764 1.00 0.00 O ATOM 770 CB LYS A 52 -3.339 9.752 9.398 1.00 0.00 C ATOM 771 CG LYS A 52 -2.121 10.551 9.865 1.00 0.00 C ATOM 772 CD LYS A 52 -2.345 12.053 9.675 1.00 0.00 C ATOM 773 CE LYS A 52 -1.072 12.737 9.172 1.00 0.00 C ATOM 774 NZ LYS A 52 -1.404 13.780 8.175 1.00 0.00 N ATOM 0 H LYS A 52 -3.206 8.684 11.672 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.745 10.863 10.504 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.053 8.714 9.226 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -3.694 10.147 8.446 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.924 10.339 10.916 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.240 10.237 9.306 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.155 12.217 8.964 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.654 12.501 10.620 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.537 13.184 10.010 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.407 11.998 8.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.529 14.235 7.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.895 13.345 7.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.021 14.494 8.612 1.00 0.00 H new ATOM 788 N ASN A 53 -6.221 9.371 8.842 1.00 0.00 N ATOM 789 CA ASN A 53 -7.411 8.719 8.324 1.00 0.00 C ATOM 790 C ASN A 53 -7.133 7.224 8.148 1.00 0.00 C ATOM 791 O ASN A 53 -6.243 6.840 7.391 1.00 0.00 O ATOM 792 CB ASN A 53 -7.804 9.290 6.960 1.00 0.00 C ATOM 793 CG ASN A 53 -8.228 10.755 7.082 1.00 0.00 C ATOM 794 OD1 ASN A 53 -7.414 11.658 7.182 1.00 0.00 O ATOM 795 ND2 ASN A 53 -9.545 10.939 7.066 1.00 0.00 N ATOM 0 H ASN A 53 -5.825 10.084 8.229 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.222 8.887 9.032 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -6.964 9.207 6.271 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -8.621 8.705 6.538 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -9.929 11.881 7.140 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -10.171 10.138 6.980 1.00 0.00 H new ATOM 802 N GLN A 54 -7.910 6.422 8.861 1.00 0.00 N ATOM 803 CA GLN A 54 -7.758 4.979 8.793 1.00 0.00 C ATOM 804 C GLN A 54 -7.479 4.542 7.354 1.00 0.00 C ATOM 805 O GLN A 54 -6.457 3.915 7.079 1.00 0.00 O ATOM 806 CB GLN A 54 -8.995 4.271 9.351 1.00 0.00 C ATOM 807 CG GLN A 54 -8.664 2.835 9.763 1.00 0.00 C ATOM 808 CD GLN A 54 -9.664 2.319 10.801 1.00 0.00 C ATOM 809 OE1 GLN A 54 -10.160 3.051 11.640 1.00 0.00 O ATOM 810 NE2 GLN A 54 -9.930 1.020 10.696 1.00 0.00 N ATOM 0 H GLN A 54 -8.647 6.744 9.489 1.00 0.00 H new ATOM 0 HA GLN A 54 -6.906 4.693 9.410 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -9.377 4.821 10.211 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -9.785 4.265 8.600 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -8.679 2.188 8.886 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.655 2.794 10.173 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -9.479 0.464 9.969 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.585 0.580 11.342 1.00 0.00 H new ATOM 819 N ASP A 55 -8.406 4.889 6.473 1.00 0.00 N ATOM 820 CA ASP A 55 -8.272 4.540 5.069 1.00 0.00 C ATOM 821 C ASP A 55 -6.858 4.883 4.595 1.00 0.00 C ATOM 822 O ASP A 55 -6.154 4.026 4.064 1.00 0.00 O ATOM 823 CB ASP A 55 -9.263 5.328 4.209 1.00 0.00 C ATOM 824 CG ASP A 55 -10.614 4.646 3.990 1.00 0.00 C ATOM 825 OD1 ASP A 55 -11.067 3.967 4.937 1.00 0.00 O ATOM 826 OD2 ASP A 55 -11.164 4.819 2.881 1.00 0.00 O ATOM 0 H ASP A 55 -9.253 5.408 6.704 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.473 3.474 4.966 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.434 6.298 4.675 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -8.807 5.518 3.237 1.00 0.00 H new ATOM 831 N GLU A 56 -6.486 6.137 4.805 1.00 0.00 N ATOM 832 CA GLU A 56 -5.168 6.602 4.406 1.00 0.00 C ATOM 833 C GLU A 56 -4.085 5.691 4.986 1.00 0.00 C ATOM 834 O GLU A 56 -3.132 5.335 4.294 1.00 0.00 O ATOM 835 CB GLU A 56 -4.949 8.056 4.831 1.00 0.00 C ATOM 836 CG GLU A 56 -5.778 9.010 3.970 1.00 0.00 C ATOM 837 CD GLU A 56 -4.968 9.513 2.773 1.00 0.00 C ATOM 838 OE1 GLU A 56 -3.975 10.231 3.022 1.00 0.00 O ATOM 839 OE2 GLU A 56 -5.360 9.168 1.638 1.00 0.00 O ATOM 0 H GLU A 56 -7.073 6.845 5.246 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.103 6.562 3.319 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.221 8.177 5.879 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.892 8.308 4.745 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -6.676 8.501 3.618 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.107 9.857 4.573 1.00 0.00 H new ATOM 846 N CYS A 57 -4.267 5.341 6.251 1.00 0.00 N ATOM 847 CA CYS A 57 -3.316 4.478 6.932 1.00 0.00 C ATOM 848 C CYS A 57 -3.206 3.170 6.146 1.00 0.00 C ATOM 849 O CYS A 57 -2.107 2.750 5.784 1.00 0.00 O ATOM 850 CB CYS A 57 -3.715 4.236 8.389 1.00 0.00 C ATOM 851 SG CYS A 57 -3.638 5.805 9.328 1.00 0.00 S ATOM 0 H CYS A 57 -5.058 5.639 6.822 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.341 4.963 6.967 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.723 3.824 8.435 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.049 3.500 8.840 1.00 0.00 H new ATOM 0 HG CYS A 57 -4.554 6.618 8.891 1.00 0.00 H new ATOM 857 N VAL A 58 -4.358 2.562 5.905 1.00 0.00 N ATOM 858 CA VAL A 58 -4.404 1.311 5.169 1.00 0.00 C ATOM 859 C VAL A 58 -3.614 1.460 3.867 1.00 0.00 C ATOM 860 O VAL A 58 -2.832 0.582 3.507 1.00 0.00 O ATOM 861 CB VAL A 58 -5.858 0.891 4.941 1.00 0.00 C ATOM 862 CG1 VAL A 58 -5.940 -0.310 3.996 1.00 0.00 C ATOM 863 CG2 VAL A 58 -6.557 0.593 6.269 1.00 0.00 C ATOM 0 H VAL A 58 -5.267 2.913 6.207 1.00 0.00 H new ATOM 0 HA VAL A 58 -3.935 0.513 5.744 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.378 1.725 4.469 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -6.984 -0.588 3.851 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.497 -0.048 3.035 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.397 -1.151 4.428 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.589 0.297 6.079 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.036 -0.216 6.781 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.545 1.485 6.895 1.00 0.00 H new ATOM 873 N ILE A 59 -3.847 2.579 3.197 1.00 0.00 N ATOM 874 CA ILE A 59 -3.166 2.855 1.943 1.00 0.00 C ATOM 875 C ILE A 59 -1.654 2.813 2.168 1.00 0.00 C ATOM 876 O ILE A 59 -0.960 1.973 1.598 1.00 0.00 O ATOM 877 CB ILE A 59 -3.663 4.172 1.342 1.00 0.00 C ATOM 878 CG1 ILE A 59 -5.138 4.074 0.951 1.00 0.00 C ATOM 879 CG2 ILE A 59 -2.785 4.604 0.166 1.00 0.00 C ATOM 880 CD1 ILE A 59 -5.865 5.395 1.215 1.00 0.00 C ATOM 0 H ILE A 59 -4.497 3.305 3.498 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.399 2.087 1.206 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.583 4.947 2.104 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.222 3.813 -0.104 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.615 3.273 1.516 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.160 5.542 -0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.760 4.742 0.509 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -2.809 3.836 -0.607 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -6.912 5.298 0.928 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.800 5.640 2.275 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.401 6.189 0.630 1.00 0.00 H new ATOM 892 N ALA A 60 -1.186 3.732 3.001 1.00 0.00 N ATOM 893 CA ALA A 60 0.232 3.810 3.309 1.00 0.00 C ATOM 894 C ALA A 60 0.750 2.416 3.666 1.00 0.00 C ATOM 895 O ALA A 60 1.592 1.863 2.960 1.00 0.00 O ATOM 896 CB ALA A 60 0.454 4.821 4.436 1.00 0.00 C ATOM 0 H ALA A 60 -1.764 4.428 3.472 1.00 0.00 H new ATOM 0 HA ALA A 60 0.794 4.158 2.443 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.517 4.880 4.668 1.00 0.00 H new ATOM 0 HB2 ALA A 60 0.096 5.801 4.121 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.093 4.503 5.323 1.00 0.00 H new ATOM 902 N LEU A 61 0.225 1.887 4.762 1.00 0.00 N ATOM 903 CA LEU A 61 0.624 0.567 5.221 1.00 0.00 C ATOM 904 C LEU A 61 0.652 -0.395 4.031 1.00 0.00 C ATOM 905 O LEU A 61 1.696 -0.959 3.709 1.00 0.00 O ATOM 906 CB LEU A 61 -0.278 0.103 6.366 1.00 0.00 C ATOM 907 CG LEU A 61 0.267 -1.036 7.230 1.00 0.00 C ATOM 908 CD1 LEU A 61 1.550 -0.614 7.948 1.00 0.00 C ATOM 909 CD2 LEU A 61 -0.797 -1.542 8.206 1.00 0.00 C ATOM 0 H LEU A 61 -0.473 2.349 5.345 1.00 0.00 H new ATOM 0 HA LEU A 61 1.633 0.595 5.632 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.480 0.957 7.012 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.233 -0.212 5.945 1.00 0.00 H new ATOM 0 HG LEU A 61 0.524 -1.868 6.575 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.916 -1.442 8.555 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.306 -0.342 7.212 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.343 0.243 8.589 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.383 -2.351 8.808 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.109 -0.727 8.859 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.658 -1.909 7.647 1.00 0.00 H new ATOM 921 N HIS A 62 -0.508 -0.553 3.411 1.00 0.00 N ATOM 922 CA HIS A 62 -0.630 -1.437 2.265 1.00 0.00 C ATOM 923 C HIS A 62 0.486 -1.135 1.263 1.00 0.00 C ATOM 924 O HIS A 62 1.208 -2.037 0.841 1.00 0.00 O ATOM 925 CB HIS A 62 -2.025 -1.335 1.646 1.00 0.00 C ATOM 926 CG HIS A 62 -2.144 -1.985 0.288 1.00 0.00 C ATOM 927 ND1 HIS A 62 -2.885 -3.133 0.068 1.00 0.00 N ATOM 928 CD2 HIS A 62 -1.609 -1.635 -0.917 1.00 0.00 C ATOM 929 CE1 HIS A 62 -2.792 -3.451 -1.215 1.00 0.00 C ATOM 930 NE2 HIS A 62 -2.000 -2.522 -1.824 1.00 0.00 N ATOM 0 H HIS A 62 -1.372 -0.083 3.681 1.00 0.00 H new ATOM 0 HA HIS A 62 -0.513 -2.472 2.586 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -2.746 -1.795 2.322 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -2.296 -0.283 1.559 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.975 -0.781 -1.102 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.261 -4.297 -1.695 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.750 -2.511 -2.813 1.00 0.00 H new ATOM 938 N ASP A 63 0.593 0.138 0.911 1.00 0.00 N ATOM 939 CA ASP A 63 1.609 0.571 -0.033 1.00 0.00 C ATOM 940 C ASP A 63 2.987 0.136 0.472 1.00 0.00 C ATOM 941 O ASP A 63 3.762 -0.466 -0.269 1.00 0.00 O ATOM 942 CB ASP A 63 1.617 2.094 -0.176 1.00 0.00 C ATOM 943 CG ASP A 63 2.225 2.619 -1.477 1.00 0.00 C ATOM 944 OD1 ASP A 63 2.027 1.943 -2.510 1.00 0.00 O ATOM 945 OD2 ASP A 63 2.875 3.685 -1.411 1.00 0.00 O ATOM 0 H ASP A 63 -0.008 0.884 1.263 1.00 0.00 H new ATOM 0 HA ASP A 63 1.384 0.120 -1.000 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.592 2.456 -0.100 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.168 2.519 0.662 1.00 0.00 H new ATOM 950 N CYS A 64 3.249 0.460 1.730 1.00 0.00 N ATOM 951 CA CYS A 64 4.520 0.110 2.343 1.00 0.00 C ATOM 952 C CYS A 64 4.635 -1.415 2.374 1.00 0.00 C ATOM 953 O CYS A 64 5.733 -1.956 2.494 1.00 0.00 O ATOM 954 CB CYS A 64 4.662 0.722 3.738 1.00 0.00 C ATOM 955 SG CYS A 64 4.320 2.519 3.671 1.00 0.00 S ATOM 0 H CYS A 64 2.604 0.961 2.341 1.00 0.00 H new ATOM 0 HA CYS A 64 5.338 0.522 1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.972 0.238 4.429 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.668 0.549 4.119 1.00 0.00 H new ATOM 0 HG CYS A 64 3.129 2.716 3.188 1.00 0.00 H new ATOM 961 N ASN A 65 3.486 -2.066 2.264 1.00 0.00 N ATOM 962 CA ASN A 65 3.444 -3.518 2.278 1.00 0.00 C ATOM 963 C ASN A 65 3.487 -4.011 3.726 1.00 0.00 C ATOM 964 O ASN A 65 4.392 -4.753 4.106 1.00 0.00 O ATOM 965 CB ASN A 65 4.647 -4.111 1.540 1.00 0.00 C ATOM 966 CG ASN A 65 4.346 -5.530 1.054 1.00 0.00 C ATOM 967 OD1 ASN A 65 3.212 -5.900 0.800 1.00 0.00 O ATOM 968 ND2 ASN A 65 5.423 -6.301 0.938 1.00 0.00 N ATOM 0 H ASN A 65 2.577 -1.614 2.165 1.00 0.00 H new ATOM 0 HA ASN A 65 2.526 -3.834 1.783 1.00 0.00 H new ATOM 0 HB2 ASN A 65 4.905 -3.479 0.690 1.00 0.00 H new ATOM 0 HB3 ASN A 65 5.513 -4.125 2.201 1.00 0.00 H new ATOM 0 HD21 ASN A 65 5.328 -7.265 0.620 1.00 0.00 H new ATOM 0 HD22 ASN A 65 6.344 -5.928 1.167 1.00 0.00 H new ATOM 975 N GLY A 66 2.498 -3.579 4.494 1.00 0.00 N ATOM 976 CA GLY A 66 2.412 -3.967 5.892 1.00 0.00 C ATOM 977 C GLY A 66 3.587 -3.402 6.691 1.00 0.00 C ATOM 978 O GLY A 66 4.126 -4.073 7.570 1.00 0.00 O ATOM 0 H GLY A 66 1.749 -2.964 4.175 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.474 -3.608 6.316 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.403 -5.054 5.971 1.00 0.00 H new ATOM 982 N ASP A 67 3.950 -2.172 6.359 1.00 0.00 N ATOM 983 CA ASP A 67 5.052 -1.508 7.035 1.00 0.00 C ATOM 984 C ASP A 67 4.503 -0.366 7.894 1.00 0.00 C ATOM 985 O ASP A 67 4.167 0.698 7.377 1.00 0.00 O ATOM 986 CB ASP A 67 6.037 -0.911 6.028 1.00 0.00 C ATOM 987 CG ASP A 67 7.502 -1.287 6.256 1.00 0.00 C ATOM 988 OD1 ASP A 67 7.918 -1.264 7.434 1.00 0.00 O ATOM 989 OD2 ASP A 67 8.173 -1.590 5.246 1.00 0.00 O ATOM 0 H ASP A 67 3.500 -1.617 5.630 1.00 0.00 H new ATOM 0 HA ASP A 67 5.567 -2.248 7.647 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.747 -1.230 5.027 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.948 0.175 6.055 1.00 0.00 H new ATOM 994 N VAL A 68 4.430 -0.627 9.191 1.00 0.00 N ATOM 995 CA VAL A 68 3.929 0.365 10.126 1.00 0.00 C ATOM 996 C VAL A 68 4.924 1.524 10.217 1.00 0.00 C ATOM 997 O VAL A 68 4.531 2.669 10.432 1.00 0.00 O ATOM 998 CB VAL A 68 3.646 -0.288 11.481 1.00 0.00 C ATOM 999 CG1 VAL A 68 3.683 0.747 12.607 1.00 0.00 C ATOM 1000 CG2 VAL A 68 2.309 -1.032 11.463 1.00 0.00 C ATOM 0 H VAL A 68 4.709 -1.511 9.616 1.00 0.00 H new ATOM 0 HA VAL A 68 2.983 0.776 9.775 1.00 0.00 H new ATOM 0 HB VAL A 68 4.433 -1.018 11.672 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.479 0.257 13.559 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.669 1.211 12.642 1.00 0.00 H new ATOM 0 HG13 VAL A 68 2.928 1.512 12.423 1.00 0.00 H new ATOM 0 HG21 VAL A 68 2.132 -1.487 12.438 1.00 0.00 H new ATOM 0 HG22 VAL A 68 1.505 -0.331 11.239 1.00 0.00 H new ATOM 0 HG23 VAL A 68 2.336 -1.810 10.700 1.00 0.00 H new ATOM 1010 N ASN A 69 6.194 1.185 10.049 1.00 0.00 N ATOM 1011 CA ASN A 69 7.249 2.182 10.110 1.00 0.00 C ATOM 1012 C ASN A 69 7.221 3.025 8.833 1.00 0.00 C ATOM 1013 O ASN A 69 6.923 4.218 8.879 1.00 0.00 O ATOM 1014 CB ASN A 69 8.626 1.523 10.211 1.00 0.00 C ATOM 1015 CG ASN A 69 8.551 0.217 11.006 1.00 0.00 C ATOM 1016 OD1 ASN A 69 7.906 -0.742 10.615 1.00 0.00 O ATOM 1017 ND2 ASN A 69 9.245 0.235 12.140 1.00 0.00 N ATOM 0 H ASN A 69 6.516 0.234 9.871 1.00 0.00 H new ATOM 0 HA ASN A 69 7.080 2.799 10.993 1.00 0.00 H new ATOM 0 HB2 ASN A 69 9.012 1.323 9.211 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.326 2.206 10.692 1.00 0.00 H new ATOM 0 HD21 ASN A 69 9.259 -0.588 12.742 1.00 0.00 H new ATOM 0 HD22 ASN A 69 9.763 1.072 12.408 1.00 0.00 H new ATOM 1024 N ARG A 70 7.536 2.373 7.724 1.00 0.00 N ATOM 1025 CA ARG A 70 7.551 3.047 6.437 1.00 0.00 C ATOM 1026 C ARG A 70 6.269 3.863 6.251 1.00 0.00 C ATOM 1027 O ARG A 70 6.302 4.956 5.688 1.00 0.00 O ATOM 1028 CB ARG A 70 7.679 2.043 5.290 1.00 0.00 C ATOM 1029 CG ARG A 70 8.942 2.308 4.468 1.00 0.00 C ATOM 1030 CD ARG A 70 8.589 2.806 3.065 1.00 0.00 C ATOM 1031 NE ARG A 70 9.338 4.047 2.766 1.00 0.00 N ATOM 1032 CZ ARG A 70 9.057 4.865 1.741 1.00 0.00 C ATOM 1033 NH1 ARG A 70 8.044 4.577 0.913 1.00 0.00 N ATOM 1034 NH2 ARG A 70 9.790 5.969 1.546 1.00 0.00 N ATOM 0 H ARG A 70 7.783 1.384 7.690 1.00 0.00 H new ATOM 0 HA ARG A 70 8.415 3.711 6.421 1.00 0.00 H new ATOM 0 HB2 ARG A 70 7.707 1.030 5.690 1.00 0.00 H new ATOM 0 HB3 ARG A 70 6.802 2.107 4.646 1.00 0.00 H new ATOM 0 HG2 ARG A 70 9.562 3.048 4.975 1.00 0.00 H new ATOM 0 HG3 ARG A 70 9.532 1.394 4.396 1.00 0.00 H new ATOM 0 HD2 ARG A 70 8.828 2.040 2.327 1.00 0.00 H new ATOM 0 HD3 ARG A 70 7.517 2.992 2.995 1.00 0.00 H new ATOM 0 HE ARG A 70 10.116 4.295 3.377 1.00 0.00 H new ATOM 0 HH11 ARG A 70 7.487 3.736 1.062 1.00 0.00 H new ATOM 0 HH12 ARG A 70 7.830 5.199 0.133 1.00 0.00 H new ATOM 0 HH21 ARG A 70 10.561 6.187 2.177 1.00 0.00 H new ATOM 0 HH22 ARG A 70 9.577 6.592 0.767 1.00 0.00 H new ATOM 1048 N ALA A 71 5.172 3.299 6.733 1.00 0.00 N ATOM 1049 CA ALA A 71 3.882 3.960 6.626 1.00 0.00 C ATOM 1050 C ALA A 71 3.924 5.278 7.402 1.00 0.00 C ATOM 1051 O ALA A 71 3.487 6.313 6.900 1.00 0.00 O ATOM 1052 CB ALA A 71 2.784 3.022 7.130 1.00 0.00 C ATOM 0 H ALA A 71 5.149 2.392 7.199 1.00 0.00 H new ATOM 0 HA ALA A 71 3.657 4.196 5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.817 3.518 7.050 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.777 2.113 6.528 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.975 2.765 8.172 1.00 0.00 H new ATOM 1058 N ILE A 72 4.454 5.198 8.614 1.00 0.00 N ATOM 1059 CA ILE A 72 4.559 6.372 9.464 1.00 0.00 C ATOM 1060 C ILE A 72 5.310 7.474 8.714 1.00 0.00 C ATOM 1061 O ILE A 72 4.925 8.641 8.769 1.00 0.00 O ATOM 1062 CB ILE A 72 5.187 6.005 10.810 1.00 0.00 C ATOM 1063 CG1 ILE A 72 4.180 5.281 11.706 1.00 0.00 C ATOM 1064 CG2 ILE A 72 5.780 7.239 11.493 1.00 0.00 C ATOM 1065 CD1 ILE A 72 4.886 4.299 12.643 1.00 0.00 C ATOM 0 H ILE A 72 4.815 4.338 9.027 1.00 0.00 H new ATOM 0 HA ILE A 72 3.569 6.763 9.697 1.00 0.00 H new ATOM 0 HB ILE A 72 6.009 5.313 10.626 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.620 6.010 12.292 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.458 4.746 11.089 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.220 6.950 12.448 1.00 0.00 H new ATOM 0 HG22 ILE A 72 6.550 7.673 10.855 1.00 0.00 H new ATOM 0 HG23 ILE A 72 4.993 7.974 11.663 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.147 3.798 13.269 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.425 3.557 12.054 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.589 4.841 13.275 1.00 0.00 H new ATOM 1077 N ASN A 73 6.370 7.065 8.032 1.00 0.00 N ATOM 1078 CA ASN A 73 7.179 8.003 7.273 1.00 0.00 C ATOM 1079 C ASN A 73 6.308 8.679 6.213 1.00 0.00 C ATOM 1080 O ASN A 73 6.434 9.880 5.975 1.00 0.00 O ATOM 1081 CB ASN A 73 8.325 7.286 6.556 1.00 0.00 C ATOM 1082 CG ASN A 73 9.671 7.626 7.199 1.00 0.00 C ATOM 1083 OD1 ASN A 73 10.359 8.555 6.809 1.00 0.00 O ATOM 1084 ND2 ASN A 73 10.008 6.822 8.204 1.00 0.00 N ATOM 0 H ASN A 73 6.687 6.096 7.989 1.00 0.00 H new ATOM 0 HA ASN A 73 7.590 8.735 7.969 1.00 0.00 H new ATOM 0 HB2 ASN A 73 8.163 6.209 6.591 1.00 0.00 H new ATOM 0 HB3 ASN A 73 8.337 7.573 5.505 1.00 0.00 H new ATOM 0 HD21 ASN A 73 10.889 6.965 8.698 1.00 0.00 H new ATOM 0 HD22 ASN A 73 9.386 6.062 8.480 1.00 0.00 H new ATOM 1091 N VAL A 74 5.444 7.880 5.605 1.00 0.00 N ATOM 1092 CA VAL A 74 4.552 8.387 4.575 1.00 0.00 C ATOM 1093 C VAL A 74 3.441 9.211 5.230 1.00 0.00 C ATOM 1094 O VAL A 74 3.248 10.378 4.892 1.00 0.00 O ATOM 1095 CB VAL A 74 4.018 7.229 3.729 1.00 0.00 C ATOM 1096 CG1 VAL A 74 3.177 7.747 2.561 1.00 0.00 C ATOM 1097 CG2 VAL A 74 5.160 6.341 3.232 1.00 0.00 C ATOM 0 H VAL A 74 5.342 6.885 5.805 1.00 0.00 H new ATOM 0 HA VAL A 74 5.090 9.048 3.895 1.00 0.00 H new ATOM 0 HB VAL A 74 3.373 6.620 4.362 1.00 0.00 H new ATOM 0 HG11 VAL A 74 2.809 6.904 1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.332 8.317 2.946 1.00 0.00 H new ATOM 0 HG13 VAL A 74 3.790 8.389 1.928 1.00 0.00 H new ATOM 0 HG21 VAL A 74 4.753 5.526 2.634 1.00 0.00 H new ATOM 0 HG22 VAL A 74 5.842 6.933 2.622 1.00 0.00 H new ATOM 0 HG23 VAL A 74 5.699 5.930 4.085 1.00 0.00 H new ATOM 1107 N LEU A 75 2.740 8.572 6.154 1.00 0.00 N ATOM 1108 CA LEU A 75 1.654 9.231 6.859 1.00 0.00 C ATOM 1109 C LEU A 75 2.141 10.580 7.391 1.00 0.00 C ATOM 1110 O LEU A 75 1.575 11.622 7.062 1.00 0.00 O ATOM 1111 CB LEU A 75 1.083 8.313 7.942 1.00 0.00 C ATOM 1112 CG LEU A 75 0.039 7.296 7.477 1.00 0.00 C ATOM 1113 CD1 LEU A 75 -0.118 6.166 8.496 1.00 0.00 C ATOM 1114 CD2 LEU A 75 -1.295 7.979 7.169 1.00 0.00 C ATOM 0 H LEU A 75 2.903 7.604 6.431 1.00 0.00 H new ATOM 0 HA LEU A 75 0.827 9.436 6.179 1.00 0.00 H new ATOM 0 HB2 LEU A 75 1.909 7.771 8.404 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.636 8.934 8.718 1.00 0.00 H new ATOM 0 HG LEU A 75 0.392 6.846 6.549 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.866 5.457 8.141 1.00 0.00 H new ATOM 0 HD12 LEU A 75 0.836 5.654 8.622 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.436 6.580 9.453 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -2.019 7.233 6.841 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.666 8.474 8.066 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -1.152 8.717 6.380 1.00 0.00 H new ATOM 1126 N LEU A 76 3.186 10.518 8.203 1.00 0.00 N ATOM 1127 CA LEU A 76 3.756 11.722 8.783 1.00 0.00 C ATOM 1128 C LEU A 76 3.858 12.803 7.706 1.00 0.00 C ATOM 1129 O LEU A 76 3.388 13.923 7.899 1.00 0.00 O ATOM 1130 CB LEU A 76 5.088 11.408 9.467 1.00 0.00 C ATOM 1131 CG LEU A 76 5.000 10.635 10.785 1.00 0.00 C ATOM 1132 CD1 LEU A 76 6.384 10.164 11.237 1.00 0.00 C ATOM 1133 CD2 LEU A 76 4.296 11.465 11.861 1.00 0.00 C ATOM 0 H LEU A 76 3.653 9.652 8.473 1.00 0.00 H new ATOM 0 HA LEU A 76 3.106 12.112 9.566 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.704 10.835 8.773 1.00 0.00 H new ATOM 0 HB3 LEU A 76 5.608 12.348 9.654 1.00 0.00 H new ATOM 0 HG LEU A 76 4.395 9.744 10.620 1.00 0.00 H new ATOM 0 HD11 LEU A 76 6.294 9.617 12.176 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.812 9.511 10.477 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.033 11.028 11.381 1.00 0.00 H new ATOM 0 HD21 LEU A 76 4.247 10.893 12.787 1.00 0.00 H new ATOM 0 HD22 LEU A 76 4.853 12.386 12.033 1.00 0.00 H new ATOM 0 HD23 LEU A 76 3.286 11.708 11.530 1.00 0.00 H new