USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.61 K(o=-1.6,f=-1.1) USER MOD Single : A 50 THR OG1 : rot -83:sc= 0.932! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.0328 K(o=-0.033,f=-1.4) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 CYS SG : rot 64:sc= 0.215 USER MOD Single : A 62 HIS : no HD1:sc= -0.252 X(o=-0.25,f=-0.00052) USER MOD Single : A 64 CYS SG : rot 61:sc= -0.774 USER MOD Single : A 65 ASN : amide:sc= -0.18 K(o=-0.18,f=-0.99!) USER MOD Single : A 69 ASN : amide:sc= -0.354 X(o=-0.35,f=-0.33) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 527 N ALA A 37 -5.579 -10.020 9.646 1.00 0.00 N ATOM 528 CA ALA A 37 -5.498 -9.608 11.037 1.00 0.00 C ATOM 529 C ALA A 37 -4.172 -8.883 11.274 1.00 0.00 C ATOM 530 O ALA A 37 -4.137 -7.840 11.925 1.00 0.00 O ATOM 531 CB ALA A 37 -5.665 -10.830 11.943 1.00 0.00 C ATOM 0 HA ALA A 37 -6.301 -8.912 11.278 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.604 -10.520 12.986 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.635 -11.291 11.757 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.875 -11.550 11.732 1.00 0.00 H new ATOM 537 N ASP A 38 -3.111 -9.465 10.733 1.00 0.00 N ATOM 538 CA ASP A 38 -1.786 -8.888 10.877 1.00 0.00 C ATOM 539 C ASP A 38 -1.827 -7.416 10.463 1.00 0.00 C ATOM 540 O ASP A 38 -1.643 -6.528 11.294 1.00 0.00 O ATOM 541 CB ASP A 38 -0.773 -9.603 9.980 1.00 0.00 C ATOM 542 CG ASP A 38 -0.660 -11.112 10.208 1.00 0.00 C ATOM 543 OD1 ASP A 38 -0.078 -11.487 11.248 1.00 0.00 O ATOM 544 OD2 ASP A 38 -1.158 -11.857 9.336 1.00 0.00 O ATOM 0 H ASP A 38 -3.143 -10.330 10.194 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.484 -8.995 11.919 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.044 -9.427 8.939 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.208 -9.153 10.134 1.00 0.00 H new ATOM 549 N PHE A 39 -2.071 -7.203 9.178 1.00 0.00 N ATOM 550 CA PHE A 39 -2.139 -5.853 8.643 1.00 0.00 C ATOM 551 C PHE A 39 -3.173 -5.016 9.399 1.00 0.00 C ATOM 552 O PHE A 39 -2.950 -3.835 9.660 1.00 0.00 O ATOM 553 CB PHE A 39 -2.568 -5.973 7.180 1.00 0.00 C ATOM 554 CG PHE A 39 -2.616 -4.638 6.434 1.00 0.00 C ATOM 555 CD1 PHE A 39 -1.498 -4.158 5.826 1.00 0.00 C ATOM 556 CD2 PHE A 39 -3.777 -3.931 6.379 1.00 0.00 C ATOM 557 CE1 PHE A 39 -1.543 -2.919 5.134 1.00 0.00 C ATOM 558 CE2 PHE A 39 -3.821 -2.692 5.687 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.703 -2.212 5.079 1.00 0.00 C ATOM 0 H PHE A 39 -2.224 -7.942 8.492 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.171 -5.363 8.744 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.879 -6.641 6.664 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.554 -6.437 7.138 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.576 -4.719 5.870 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.665 -4.312 6.862 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -0.655 -2.538 4.651 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.743 -2.130 5.643 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.737 -1.270 4.553 1.00 0.00 H new ATOM 569 N GLU A 40 -4.282 -5.660 9.729 1.00 0.00 N ATOM 570 CA GLU A 40 -5.351 -4.990 10.449 1.00 0.00 C ATOM 571 C GLU A 40 -4.814 -4.368 11.739 1.00 0.00 C ATOM 572 O GLU A 40 -4.929 -3.161 11.946 1.00 0.00 O ATOM 573 CB GLU A 40 -6.503 -5.953 10.743 1.00 0.00 C ATOM 574 CG GLU A 40 -7.484 -6.010 9.570 1.00 0.00 C ATOM 575 CD GLU A 40 -8.576 -4.948 9.717 1.00 0.00 C ATOM 576 OE1 GLU A 40 -8.973 -4.699 10.875 1.00 0.00 O ATOM 577 OE2 GLU A 40 -8.988 -4.410 8.667 1.00 0.00 O ATOM 0 H GLU A 40 -4.464 -6.640 9.511 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.741 -4.191 9.818 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.107 -6.949 10.939 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.027 -5.635 11.644 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.947 -5.857 8.634 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.938 -6.999 9.519 1.00 0.00 H new ATOM 584 N GLU A 41 -4.237 -5.220 12.574 1.00 0.00 N ATOM 585 CA GLU A 41 -3.681 -4.770 13.838 1.00 0.00 C ATOM 586 C GLU A 41 -2.686 -3.632 13.605 1.00 0.00 C ATOM 587 O GLU A 41 -2.510 -2.769 14.464 1.00 0.00 O ATOM 588 CB GLU A 41 -3.023 -5.927 14.592 1.00 0.00 C ATOM 589 CG GLU A 41 -3.753 -6.211 15.907 1.00 0.00 C ATOM 590 CD GLU A 41 -3.056 -5.520 17.080 1.00 0.00 C ATOM 591 OE1 GLU A 41 -1.812 -5.411 17.017 1.00 0.00 O ATOM 592 OE2 GLU A 41 -3.782 -5.117 18.014 1.00 0.00 O ATOM 0 H GLU A 41 -4.143 -6.220 12.399 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.496 -4.394 14.457 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.028 -6.821 13.969 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.980 -5.686 14.796 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.784 -5.865 15.837 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.789 -7.286 16.083 1.00 0.00 H new ATOM 599 N LYS A 42 -2.060 -3.666 12.437 1.00 0.00 N ATOM 600 CA LYS A 42 -1.087 -2.648 12.080 1.00 0.00 C ATOM 601 C LYS A 42 -1.816 -1.342 11.758 1.00 0.00 C ATOM 602 O LYS A 42 -1.489 -0.292 12.310 1.00 0.00 O ATOM 603 CB LYS A 42 -0.184 -3.143 10.948 1.00 0.00 C ATOM 604 CG LYS A 42 0.802 -4.198 11.455 1.00 0.00 C ATOM 605 CD LYS A 42 2.056 -4.242 10.579 1.00 0.00 C ATOM 606 CE LYS A 42 3.151 -5.087 11.232 1.00 0.00 C ATOM 607 NZ LYS A 42 4.187 -4.217 11.834 1.00 0.00 N ATOM 0 H LYS A 42 -2.208 -4.383 11.726 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.423 -2.444 12.920 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.794 -3.564 10.149 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.364 -2.303 10.521 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.081 -3.975 12.485 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.322 -5.177 11.459 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.807 -4.655 9.602 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.424 -3.229 10.413 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.716 -5.728 11.999 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.605 -5.742 10.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.923 -4.806 12.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.614 -3.623 11.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.752 -3.610 12.558 1.00 0.00 H new ATOM 621 N VAL A 43 -2.789 -1.449 10.866 1.00 0.00 N ATOM 622 CA VAL A 43 -3.567 -0.289 10.464 1.00 0.00 C ATOM 623 C VAL A 43 -3.943 0.522 11.705 1.00 0.00 C ATOM 624 O VAL A 43 -3.766 1.739 11.732 1.00 0.00 O ATOM 625 CB VAL A 43 -4.783 -0.732 9.648 1.00 0.00 C ATOM 626 CG1 VAL A 43 -5.712 0.450 9.362 1.00 0.00 C ATOM 627 CG2 VAL A 43 -4.353 -1.418 8.350 1.00 0.00 C ATOM 0 H VAL A 43 -3.057 -2.321 10.410 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.978 0.361 9.817 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.338 -1.458 10.242 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.568 0.108 8.781 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.059 0.876 10.303 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.171 1.210 8.798 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.237 -1.723 7.789 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.764 -0.725 7.750 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.752 -2.296 8.585 1.00 0.00 H new ATOM 637 N LYS A 44 -4.454 -0.184 12.702 1.00 0.00 N ATOM 638 CA LYS A 44 -4.856 0.456 13.943 1.00 0.00 C ATOM 639 C LYS A 44 -3.641 1.132 14.581 1.00 0.00 C ATOM 640 O LYS A 44 -3.697 2.307 14.939 1.00 0.00 O ATOM 641 CB LYS A 44 -5.553 -0.549 14.863 1.00 0.00 C ATOM 642 CG LYS A 44 -7.049 -0.632 14.550 1.00 0.00 C ATOM 643 CD LYS A 44 -7.768 -1.542 15.548 1.00 0.00 C ATOM 644 CE LYS A 44 -9.046 -2.122 14.939 1.00 0.00 C ATOM 645 NZ LYS A 44 -9.098 -3.587 15.143 1.00 0.00 N ATOM 0 H LYS A 44 -4.599 -1.193 12.676 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.590 1.238 13.747 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.098 -1.532 14.745 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.411 -0.255 15.903 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.487 0.366 14.581 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.192 -1.011 13.538 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.105 -2.352 15.850 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.013 -0.978 16.448 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -9.918 -1.654 15.395 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.084 -1.896 13.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.971 -3.965 14.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.275 -4.030 14.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.084 -3.796 16.162 1.00 0.00 H new ATOM 659 N GLN A 45 -2.570 0.361 14.702 1.00 0.00 N ATOM 660 CA GLN A 45 -1.343 0.870 15.290 1.00 0.00 C ATOM 661 C GLN A 45 -0.955 2.199 14.639 1.00 0.00 C ATOM 662 O GLN A 45 -0.490 3.114 15.317 1.00 0.00 O ATOM 663 CB GLN A 45 -0.211 -0.151 15.168 1.00 0.00 C ATOM 664 CG GLN A 45 0.101 -0.788 16.523 1.00 0.00 C ATOM 665 CD GLN A 45 1.125 0.044 17.298 1.00 0.00 C ATOM 666 OE1 GLN A 45 0.790 0.943 18.052 1.00 0.00 O ATOM 667 NE2 GLN A 45 2.388 -0.303 17.070 1.00 0.00 N ATOM 0 H GLN A 45 -2.527 -0.613 14.402 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.517 1.044 16.352 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.490 -0.926 14.454 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.682 0.336 14.777 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.816 -0.878 17.106 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.485 -1.797 16.374 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.599 -1.066 16.426 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.146 0.193 17.539 1.00 0.00 H new ATOM 676 N LEU A 46 -1.160 2.264 13.332 1.00 0.00 N ATOM 677 CA LEU A 46 -0.837 3.465 12.581 1.00 0.00 C ATOM 678 C LEU A 46 -1.681 4.630 13.105 1.00 0.00 C ATOM 679 O LEU A 46 -1.180 5.742 13.263 1.00 0.00 O ATOM 680 CB LEU A 46 -0.995 3.218 11.080 1.00 0.00 C ATOM 681 CG LEU A 46 0.198 2.564 10.379 1.00 0.00 C ATOM 682 CD1 LEU A 46 -0.164 2.152 8.951 1.00 0.00 C ATOM 683 CD2 LEU A 46 1.425 3.477 10.419 1.00 0.00 C ATOM 0 H LEU A 46 -1.546 1.503 12.773 1.00 0.00 H new ATOM 0 HA LEU A 46 0.209 3.736 12.727 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.872 2.589 10.926 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.198 4.172 10.594 1.00 0.00 H new ATOM 0 HG LEU A 46 0.456 1.654 10.921 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.701 1.690 8.475 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.988 1.439 8.976 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.463 3.033 8.383 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.259 2.989 9.914 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.196 4.416 9.916 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.696 3.677 11.456 1.00 0.00 H new ATOM 695 N ILE A 47 -2.947 4.334 13.358 1.00 0.00 N ATOM 696 CA ILE A 47 -3.865 5.343 13.861 1.00 0.00 C ATOM 697 C ILE A 47 -3.408 5.796 15.249 1.00 0.00 C ATOM 698 O ILE A 47 -3.120 6.973 15.458 1.00 0.00 O ATOM 699 CB ILE A 47 -5.303 4.823 13.826 1.00 0.00 C ATOM 700 CG1 ILE A 47 -5.912 4.987 12.431 1.00 0.00 C ATOM 701 CG2 ILE A 47 -6.155 5.494 14.905 1.00 0.00 C ATOM 702 CD1 ILE A 47 -7.263 4.275 12.336 1.00 0.00 C ATOM 0 H ILE A 47 -3.359 3.411 13.224 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.853 6.223 13.219 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.285 3.756 14.047 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.039 6.046 12.208 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.230 4.583 11.683 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.173 5.106 14.858 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -5.731 5.283 15.887 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.169 6.571 14.740 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.674 4.407 11.335 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -7.129 3.212 12.536 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.950 4.698 13.069 1.00 0.00 H new ATOM 714 N ASP A 48 -3.357 4.837 16.162 1.00 0.00 N ATOM 715 CA ASP A 48 -2.940 5.123 17.524 1.00 0.00 C ATOM 716 C ASP A 48 -1.579 5.820 17.501 1.00 0.00 C ATOM 717 O ASP A 48 -1.334 6.738 18.283 1.00 0.00 O ATOM 718 CB ASP A 48 -2.798 3.835 18.338 1.00 0.00 C ATOM 719 CG ASP A 48 -3.857 3.636 19.424 1.00 0.00 C ATOM 720 OD1 ASP A 48 -5.001 3.303 19.047 1.00 0.00 O ATOM 721 OD2 ASP A 48 -3.498 3.822 20.607 1.00 0.00 O ATOM 0 H ASP A 48 -3.597 3.862 15.985 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.698 5.758 17.982 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.835 2.986 17.656 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.813 3.825 18.806 1.00 0.00 H new ATOM 726 N ILE A 49 -0.728 5.359 16.596 1.00 0.00 N ATOM 727 CA ILE A 49 0.602 5.927 16.460 1.00 0.00 C ATOM 728 C ILE A 49 0.489 7.363 15.945 1.00 0.00 C ATOM 729 O ILE A 49 0.764 8.313 16.677 1.00 0.00 O ATOM 730 CB ILE A 49 1.482 5.029 15.589 1.00 0.00 C ATOM 731 CG1 ILE A 49 1.844 3.736 16.324 1.00 0.00 C ATOM 732 CG2 ILE A 49 2.724 5.780 15.105 1.00 0.00 C ATOM 733 CD1 ILE A 49 2.236 2.635 15.337 1.00 0.00 C ATOM 0 H ILE A 49 -0.934 4.598 15.949 1.00 0.00 H new ATOM 0 HA ILE A 49 1.097 5.974 17.430 1.00 0.00 H new ATOM 0 HB ILE A 49 0.911 4.747 14.704 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.669 3.923 17.012 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.997 3.406 16.925 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.332 5.118 14.488 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.420 6.646 14.517 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.307 6.112 15.964 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.488 1.728 15.886 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.401 2.433 14.666 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.099 2.959 14.755 1.00 0.00 H new ATOM 745 N THR A 50 0.082 7.477 14.689 1.00 0.00 N ATOM 746 CA THR A 50 -0.071 8.781 14.067 1.00 0.00 C ATOM 747 C THR A 50 -1.442 9.373 14.401 1.00 0.00 C ATOM 748 O THR A 50 -1.536 10.349 15.145 1.00 0.00 O ATOM 749 CB THR A 50 0.171 8.620 12.565 1.00 0.00 C ATOM 750 OG1 THR A 50 -0.954 7.875 12.110 1.00 0.00 O ATOM 751 CG2 THR A 50 1.367 7.715 12.259 1.00 0.00 C ATOM 0 H THR A 50 -0.146 6.687 14.085 1.00 0.00 H new ATOM 0 HA THR A 50 0.659 9.492 14.454 1.00 0.00 H new ATOM 0 HB THR A 50 0.333 9.600 12.116 1.00 0.00 H new ATOM 0 HG1 THR A 50 -0.801 6.921 12.272 1.00 0.00 H new ATOM 0 HG21 THR A 50 1.495 7.634 11.180 1.00 0.00 H new ATOM 0 HG22 THR A 50 2.268 8.141 12.701 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.191 6.725 12.679 1.00 0.00 H new ATOM 759 N GLY A 51 -2.470 8.759 13.836 1.00 0.00 N ATOM 760 CA GLY A 51 -3.831 9.213 14.064 1.00 0.00 C ATOM 761 C GLY A 51 -4.437 9.796 12.786 1.00 0.00 C ATOM 762 O GLY A 51 -5.368 10.597 12.845 1.00 0.00 O ATOM 0 H GLY A 51 -2.388 7.950 13.220 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.442 8.381 14.413 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.839 9.967 14.851 1.00 0.00 H new ATOM 766 N LYS A 52 -3.882 9.372 11.660 1.00 0.00 N ATOM 767 CA LYS A 52 -4.356 9.842 10.369 1.00 0.00 C ATOM 768 C LYS A 52 -5.627 9.081 9.989 1.00 0.00 C ATOM 769 O LYS A 52 -6.087 8.221 10.738 1.00 0.00 O ATOM 770 CB LYS A 52 -3.244 9.744 9.322 1.00 0.00 C ATOM 771 CG LYS A 52 -2.025 10.569 9.738 1.00 0.00 C ATOM 772 CD LYS A 52 -2.277 12.064 9.527 1.00 0.00 C ATOM 773 CE LYS A 52 -1.009 12.770 9.043 1.00 0.00 C ATOM 774 NZ LYS A 52 -1.341 13.785 8.018 1.00 0.00 N ATOM 0 H LYS A 52 -3.109 8.708 11.615 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.620 10.898 10.422 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.954 8.701 9.191 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -3.614 10.096 8.359 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.794 10.380 10.786 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.156 10.258 9.159 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.076 12.203 8.798 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.615 12.515 10.460 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.506 13.246 9.885 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.314 12.039 8.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.470 14.255 7.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.801 13.323 7.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.986 14.491 8.425 1.00 0.00 H new ATOM 788 N ASN A 53 -6.159 9.425 8.825 1.00 0.00 N ATOM 789 CA ASN A 53 -7.369 8.784 8.336 1.00 0.00 C ATOM 790 C ASN A 53 -7.106 7.290 8.141 1.00 0.00 C ATOM 791 O ASN A 53 -6.223 6.906 7.375 1.00 0.00 O ATOM 792 CB ASN A 53 -7.796 9.370 6.989 1.00 0.00 C ATOM 793 CG ASN A 53 -8.106 10.863 7.113 1.00 0.00 C ATOM 794 OD1 ASN A 53 -8.115 11.434 8.191 1.00 0.00 O ATOM 795 ND2 ASN A 53 -8.360 11.461 5.953 1.00 0.00 N ATOM 0 H ASN A 53 -5.775 10.139 8.206 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.159 8.951 9.068 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.004 9.219 6.256 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -8.676 8.842 6.621 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.579 12.457 5.930 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.336 10.924 5.086 1.00 0.00 H new ATOM 802 N GLN A 54 -7.889 6.487 8.846 1.00 0.00 N ATOM 803 CA GLN A 54 -7.752 5.043 8.759 1.00 0.00 C ATOM 804 C GLN A 54 -7.463 4.622 7.317 1.00 0.00 C ATOM 805 O GLN A 54 -6.427 4.022 7.037 1.00 0.00 O ATOM 806 CB GLN A 54 -9.001 4.340 9.296 1.00 0.00 C ATOM 807 CG GLN A 54 -8.744 2.846 9.501 1.00 0.00 C ATOM 808 CD GLN A 54 -10.053 2.094 9.751 1.00 0.00 C ATOM 809 OE1 GLN A 54 -10.516 1.957 10.872 1.00 0.00 O ATOM 810 NE2 GLN A 54 -10.622 1.616 8.648 1.00 0.00 N ATOM 0 H GLN A 54 -8.620 6.809 9.480 1.00 0.00 H new ATOM 0 HA GLN A 54 -6.909 4.740 9.380 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -9.300 4.794 10.241 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -9.828 4.478 8.600 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -8.246 2.435 8.623 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -8.070 2.702 10.346 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -10.181 1.766 7.741 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -11.499 1.099 8.710 1.00 0.00 H new ATOM 819 N ASP A 55 -8.399 4.954 6.439 1.00 0.00 N ATOM 820 CA ASP A 55 -8.258 4.619 5.032 1.00 0.00 C ATOM 821 C ASP A 55 -6.826 4.915 4.583 1.00 0.00 C ATOM 822 O ASP A 55 -6.124 4.025 4.104 1.00 0.00 O ATOM 823 CB ASP A 55 -9.207 5.453 4.169 1.00 0.00 C ATOM 824 CG ASP A 55 -10.473 4.725 3.712 1.00 0.00 C ATOM 825 OD1 ASP A 55 -11.290 4.396 4.599 1.00 0.00 O ATOM 826 OD2 ASP A 55 -10.595 4.515 2.486 1.00 0.00 O ATOM 0 H ASP A 55 -9.258 5.451 6.675 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.497 3.562 4.911 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.499 6.341 4.730 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -8.665 5.797 3.288 1.00 0.00 H new ATOM 831 N GLU A 56 -6.434 6.170 4.752 1.00 0.00 N ATOM 832 CA GLU A 56 -5.099 6.595 4.369 1.00 0.00 C ATOM 833 C GLU A 56 -4.054 5.622 4.919 1.00 0.00 C ATOM 834 O GLU A 56 -3.136 5.222 4.204 1.00 0.00 O ATOM 835 CB GLU A 56 -4.821 8.023 4.844 1.00 0.00 C ATOM 836 CG GLU A 56 -5.625 9.038 4.030 1.00 0.00 C ATOM 837 CD GLU A 56 -4.860 9.464 2.775 1.00 0.00 C ATOM 838 OE1 GLU A 56 -4.679 8.593 1.897 1.00 0.00 O ATOM 839 OE2 GLU A 56 -4.473 10.652 2.722 1.00 0.00 O ATOM 0 H GLU A 56 -7.018 6.906 5.149 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.035 6.590 3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.076 8.115 5.900 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.757 8.240 4.753 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -6.584 8.604 3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.840 9.913 4.644 1.00 0.00 H new ATOM 846 N CYS A 57 -4.229 5.268 6.184 1.00 0.00 N ATOM 847 CA CYS A 57 -3.313 4.349 6.837 1.00 0.00 C ATOM 848 C CYS A 57 -3.270 3.054 6.024 1.00 0.00 C ATOM 849 O CYS A 57 -2.195 2.585 5.653 1.00 0.00 O ATOM 850 CB CYS A 57 -3.708 4.095 8.293 1.00 0.00 C ATOM 851 SG CYS A 57 -3.713 5.671 9.224 1.00 0.00 S ATOM 0 H CYS A 57 -4.992 5.601 6.774 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.316 4.789 6.871 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.695 3.635 8.336 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.010 3.395 8.751 1.00 0.00 H new ATOM 0 HG CYS A 57 -4.630 6.456 8.743 1.00 0.00 H new ATOM 857 N VAL A 58 -4.452 2.512 5.770 1.00 0.00 N ATOM 858 CA VAL A 58 -4.563 1.281 5.007 1.00 0.00 C ATOM 859 C VAL A 58 -3.797 1.430 3.691 1.00 0.00 C ATOM 860 O VAL A 58 -3.089 0.516 3.274 1.00 0.00 O ATOM 861 CB VAL A 58 -6.037 0.922 4.804 1.00 0.00 C ATOM 862 CG1 VAL A 58 -6.183 -0.295 3.889 1.00 0.00 C ATOM 863 CG2 VAL A 58 -6.733 0.687 6.146 1.00 0.00 C ATOM 0 H VAL A 58 -5.342 2.903 6.079 1.00 0.00 H new ATOM 0 HA VAL A 58 -4.113 0.452 5.553 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.525 1.767 4.318 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -7.240 -0.529 3.761 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.740 -0.075 2.918 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.674 -1.149 4.335 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.779 0.434 5.974 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.243 -0.133 6.672 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.674 1.592 6.750 1.00 0.00 H new ATOM 873 N ILE A 59 -3.967 2.590 3.073 1.00 0.00 N ATOM 874 CA ILE A 59 -3.300 2.871 1.813 1.00 0.00 C ATOM 875 C ILE A 59 -1.786 2.875 2.032 1.00 0.00 C ATOM 876 O ILE A 59 -1.056 2.147 1.361 1.00 0.00 O ATOM 877 CB ILE A 59 -3.837 4.166 1.200 1.00 0.00 C ATOM 878 CG1 ILE A 59 -5.293 4.002 0.761 1.00 0.00 C ATOM 879 CG2 ILE A 59 -2.942 4.643 0.055 1.00 0.00 C ATOM 880 CD1 ILE A 59 -6.104 5.262 1.070 1.00 0.00 C ATOM 0 H ILE A 59 -4.557 3.346 3.421 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.515 2.088 1.085 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.818 4.941 1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.333 3.793 -0.308 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.736 3.146 1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.346 5.565 -0.363 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.936 4.826 0.432 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -2.905 3.878 -0.721 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.135 5.119 0.748 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -6.082 5.455 2.143 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.673 6.111 0.540 1.00 0.00 H new ATOM 892 N ALA A 60 -1.358 3.704 2.973 1.00 0.00 N ATOM 893 CA ALA A 60 0.056 3.813 3.288 1.00 0.00 C ATOM 894 C ALA A 60 0.613 2.423 3.599 1.00 0.00 C ATOM 895 O ALA A 60 1.436 1.898 2.850 1.00 0.00 O ATOM 896 CB ALA A 60 0.246 4.791 4.450 1.00 0.00 C ATOM 0 H ALA A 60 -1.966 4.307 3.528 1.00 0.00 H new ATOM 0 HA ALA A 60 0.610 4.207 2.436 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.307 4.873 4.687 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.140 5.771 4.168 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.294 4.427 5.324 1.00 0.00 H new ATOM 902 N LEU A 61 0.142 1.865 4.705 1.00 0.00 N ATOM 903 CA LEU A 61 0.583 0.546 5.124 1.00 0.00 C ATOM 904 C LEU A 61 0.606 -0.388 3.912 1.00 0.00 C ATOM 905 O LEU A 61 1.652 -0.937 3.567 1.00 0.00 O ATOM 906 CB LEU A 61 -0.281 0.034 6.278 1.00 0.00 C ATOM 907 CG LEU A 61 0.311 -1.112 7.102 1.00 0.00 C ATOM 908 CD1 LEU A 61 1.640 -0.701 7.738 1.00 0.00 C ATOM 909 CD2 LEU A 61 -0.692 -1.614 8.143 1.00 0.00 C ATOM 0 H LEU A 61 -0.541 2.303 5.324 1.00 0.00 H new ATOM 0 HA LEU A 61 1.600 0.590 5.513 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.488 0.868 6.949 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.238 -0.294 5.872 1.00 0.00 H new ATOM 0 HG LEU A 61 0.520 -1.944 6.429 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.039 -1.533 8.318 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.349 -0.431 6.956 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.480 0.154 8.394 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.246 -2.428 8.715 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.955 -0.799 8.817 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.590 -1.973 7.640 1.00 0.00 H new ATOM 921 N HIS A 62 -0.559 -0.540 3.300 1.00 0.00 N ATOM 922 CA HIS A 62 -0.685 -1.398 2.134 1.00 0.00 C ATOM 923 C HIS A 62 0.412 -1.056 1.124 1.00 0.00 C ATOM 924 O HIS A 62 1.093 -1.946 0.617 1.00 0.00 O ATOM 925 CB HIS A 62 -2.091 -1.301 1.538 1.00 0.00 C ATOM 926 CG HIS A 62 -2.266 -2.070 0.250 1.00 0.00 C ATOM 927 ND1 HIS A 62 -2.917 -3.291 0.189 1.00 0.00 N ATOM 928 CD2 HIS A 62 -1.871 -1.780 -1.022 1.00 0.00 C ATOM 929 CE1 HIS A 62 -2.906 -3.707 -1.069 1.00 0.00 C ATOM 930 NE2 HIS A 62 -2.258 -2.769 -1.818 1.00 0.00 N ATOM 0 H HIS A 62 -1.424 -0.084 3.589 1.00 0.00 H new ATOM 0 HA HIS A 62 -0.548 -2.439 2.427 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -2.811 -1.669 2.269 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -2.327 -0.252 1.358 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.334 -0.895 -1.330 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.335 -4.627 -1.437 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -2.097 -2.819 -2.824 1.00 0.00 H new ATOM 938 N ASP A 63 0.549 0.235 0.861 1.00 0.00 N ATOM 939 CA ASP A 63 1.551 0.706 -0.079 1.00 0.00 C ATOM 940 C ASP A 63 2.940 0.298 0.416 1.00 0.00 C ATOM 941 O ASP A 63 3.739 -0.246 -0.344 1.00 0.00 O ATOM 942 CB ASP A 63 1.521 2.231 -0.200 1.00 0.00 C ATOM 943 CG ASP A 63 2.274 2.799 -1.404 1.00 0.00 C ATOM 944 OD1 ASP A 63 2.958 1.997 -2.077 1.00 0.00 O ATOM 945 OD2 ASP A 63 2.149 4.023 -1.625 1.00 0.00 O ATOM 0 H ASP A 63 -0.018 0.970 1.283 1.00 0.00 H new ATOM 0 HA ASP A 63 1.335 0.264 -1.051 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.482 2.556 -0.254 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.942 2.661 0.709 1.00 0.00 H new ATOM 950 N CYS A 64 3.185 0.578 1.688 1.00 0.00 N ATOM 951 CA CYS A 64 4.464 0.248 2.294 1.00 0.00 C ATOM 952 C CYS A 64 4.555 -1.274 2.423 1.00 0.00 C ATOM 953 O CYS A 64 5.611 -1.810 2.755 1.00 0.00 O ATOM 954 CB CYS A 64 4.648 0.947 3.642 1.00 0.00 C ATOM 955 SG CYS A 64 4.350 2.743 3.462 1.00 0.00 S ATOM 0 H CYS A 64 2.520 1.030 2.315 1.00 0.00 H new ATOM 0 HA CYS A 64 5.274 0.607 1.659 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.959 0.528 4.375 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.657 0.773 4.016 1.00 0.00 H new ATOM 0 HG CYS A 64 3.130 2.942 3.059 1.00 0.00 H new ATOM 961 N ASN A 65 3.434 -1.927 2.154 1.00 0.00 N ATOM 962 CA ASN A 65 3.374 -3.377 2.236 1.00 0.00 C ATOM 963 C ASN A 65 3.539 -3.808 3.694 1.00 0.00 C ATOM 964 O ASN A 65 4.608 -4.270 4.092 1.00 0.00 O ATOM 965 CB ASN A 65 4.499 -4.021 1.423 1.00 0.00 C ATOM 966 CG ASN A 65 3.957 -4.637 0.131 1.00 0.00 C ATOM 967 OD1 ASN A 65 2.893 -4.291 -0.354 1.00 0.00 O ATOM 968 ND2 ASN A 65 4.748 -5.568 -0.397 1.00 0.00 N ATOM 0 H ASN A 65 2.560 -1.479 1.879 1.00 0.00 H new ATOM 0 HA ASN A 65 2.411 -3.698 1.838 1.00 0.00 H new ATOM 0 HB2 ASN A 65 5.255 -3.273 1.184 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.989 -4.790 2.019 1.00 0.00 H new ATOM 0 HD21 ASN A 65 4.476 -6.039 -1.260 1.00 0.00 H new ATOM 0 HD22 ASN A 65 5.627 -5.810 0.061 1.00 0.00 H new ATOM 975 N GLY A 66 2.465 -3.642 4.452 1.00 0.00 N ATOM 976 CA GLY A 66 2.477 -4.008 5.858 1.00 0.00 C ATOM 977 C GLY A 66 3.712 -3.443 6.561 1.00 0.00 C ATOM 978 O GLY A 66 4.400 -4.159 7.287 1.00 0.00 O ATOM 0 H GLY A 66 1.580 -3.259 4.119 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.575 -3.634 6.343 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.464 -5.094 5.955 1.00 0.00 H new ATOM 982 N ASP A 67 3.956 -2.163 6.322 1.00 0.00 N ATOM 983 CA ASP A 67 5.097 -1.493 6.924 1.00 0.00 C ATOM 984 C ASP A 67 4.602 -0.336 7.795 1.00 0.00 C ATOM 985 O ASP A 67 4.394 0.771 7.302 1.00 0.00 O ATOM 986 CB ASP A 67 6.024 -0.916 5.853 1.00 0.00 C ATOM 987 CG ASP A 67 7.491 -1.332 5.975 1.00 0.00 C ATOM 988 OD1 ASP A 67 8.099 -0.972 7.006 1.00 0.00 O ATOM 989 OD2 ASP A 67 7.971 -2.001 5.035 1.00 0.00 O ATOM 0 H ASP A 67 3.383 -1.572 5.720 1.00 0.00 H new ATOM 0 HA ASP A 67 5.644 -2.225 7.518 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.656 -1.220 4.873 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.966 0.172 5.891 1.00 0.00 H new ATOM 994 N VAL A 68 4.429 -0.633 9.074 1.00 0.00 N ATOM 995 CA VAL A 68 3.963 0.368 10.018 1.00 0.00 C ATOM 996 C VAL A 68 4.997 1.492 10.115 1.00 0.00 C ATOM 997 O VAL A 68 4.638 2.662 10.237 1.00 0.00 O ATOM 998 CB VAL A 68 3.662 -0.285 11.368 1.00 0.00 C ATOM 999 CG1 VAL A 68 3.760 0.734 12.505 1.00 0.00 C ATOM 1000 CG2 VAL A 68 2.290 -0.962 11.356 1.00 0.00 C ATOM 0 H VAL A 68 4.603 -1.553 9.479 1.00 0.00 H new ATOM 0 HA VAL A 68 3.030 0.813 9.672 1.00 0.00 H new ATOM 0 HB VAL A 68 4.414 -1.054 11.542 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.541 0.243 13.453 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.767 1.150 12.535 1.00 0.00 H new ATOM 0 HG13 VAL A 68 3.041 1.536 12.338 1.00 0.00 H new ATOM 0 HG21 VAL A 68 2.101 -1.418 12.328 1.00 0.00 H new ATOM 0 HG22 VAL A 68 1.520 -0.219 11.148 1.00 0.00 H new ATOM 0 HG23 VAL A 68 2.271 -1.731 10.584 1.00 0.00 H new ATOM 1010 N ASN A 69 6.260 1.096 10.058 1.00 0.00 N ATOM 1011 CA ASN A 69 7.349 2.056 10.137 1.00 0.00 C ATOM 1012 C ASN A 69 7.335 2.941 8.890 1.00 0.00 C ATOM 1013 O ASN A 69 7.080 4.142 8.979 1.00 0.00 O ATOM 1014 CB ASN A 69 8.704 1.347 10.199 1.00 0.00 C ATOM 1015 CG ASN A 69 8.618 0.073 11.042 1.00 0.00 C ATOM 1016 OD1 ASN A 69 8.201 0.083 12.188 1.00 0.00 O ATOM 1017 ND2 ASN A 69 9.037 -1.021 10.412 1.00 0.00 N ATOM 0 H ASN A 69 6.554 0.124 9.958 1.00 0.00 H new ATOM 0 HA ASN A 69 7.210 2.650 11.041 1.00 0.00 H new ATOM 0 HB2 ASN A 69 9.035 1.098 9.191 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.451 2.018 10.623 1.00 0.00 H new ATOM 0 HD21 ASN A 69 9.021 -1.922 10.890 1.00 0.00 H new ATOM 0 HD22 ASN A 69 9.374 -0.959 9.451 1.00 0.00 H new ATOM 1024 N ARG A 70 7.612 2.316 7.756 1.00 0.00 N ATOM 1025 CA ARG A 70 7.635 3.032 6.492 1.00 0.00 C ATOM 1026 C ARG A 70 6.355 3.855 6.325 1.00 0.00 C ATOM 1027 O ARG A 70 6.402 4.994 5.864 1.00 0.00 O ATOM 1028 CB ARG A 70 7.768 2.066 5.313 1.00 0.00 C ATOM 1029 CG ARG A 70 9.073 2.307 4.551 1.00 0.00 C ATOM 1030 CD ARG A 70 8.800 2.926 3.179 1.00 0.00 C ATOM 1031 NE ARG A 70 9.702 4.077 2.954 1.00 0.00 N ATOM 1032 CZ ARG A 70 9.685 4.841 1.853 1.00 0.00 C ATOM 1033 NH1 ARG A 70 8.813 4.580 0.870 1.00 0.00 N ATOM 1034 NH2 ARG A 70 10.541 5.865 1.735 1.00 0.00 N ATOM 0 H ARG A 70 7.823 1.320 7.686 1.00 0.00 H new ATOM 0 HA ARG A 70 8.500 3.695 6.503 1.00 0.00 H new ATOM 0 HB2 ARG A 70 7.739 1.038 5.675 1.00 0.00 H new ATOM 0 HB3 ARG A 70 6.921 2.191 4.639 1.00 0.00 H new ATOM 0 HG2 ARG A 70 9.720 2.967 5.130 1.00 0.00 H new ATOM 0 HG3 ARG A 70 9.607 1.364 4.429 1.00 0.00 H new ATOM 0 HD2 ARG A 70 8.948 2.180 2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 70 7.761 3.250 3.117 1.00 0.00 H new ATOM 0 HE ARG A 70 10.379 4.303 3.682 1.00 0.00 H new ATOM 0 HH11 ARG A 70 8.162 3.800 0.960 1.00 0.00 H new ATOM 0 HH12 ARG A 70 8.800 5.161 0.032 1.00 0.00 H new ATOM 0 HH21 ARG A 70 11.206 6.063 2.483 1.00 0.00 H new ATOM 0 HH22 ARG A 70 10.528 6.446 0.897 1.00 0.00 H new ATOM 1048 N ALA A 71 5.244 3.245 6.710 1.00 0.00 N ATOM 1049 CA ALA A 71 3.954 3.907 6.609 1.00 0.00 C ATOM 1050 C ALA A 71 3.976 5.188 7.445 1.00 0.00 C ATOM 1051 O ALA A 71 3.553 6.245 6.979 1.00 0.00 O ATOM 1052 CB ALA A 71 2.850 2.944 7.048 1.00 0.00 C ATOM 0 H ALA A 71 5.210 2.300 7.092 1.00 0.00 H new ATOM 0 HA ALA A 71 3.748 4.190 5.577 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.883 3.441 6.972 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.858 2.064 6.405 1.00 0.00 H new ATOM 0 HB3 ALA A 71 3.022 2.640 8.081 1.00 0.00 H new ATOM 1058 N ILE A 72 4.474 5.052 8.665 1.00 0.00 N ATOM 1059 CA ILE A 72 4.557 6.185 9.571 1.00 0.00 C ATOM 1060 C ILE A 72 5.286 7.337 8.874 1.00 0.00 C ATOM 1061 O ILE A 72 4.884 8.493 8.994 1.00 0.00 O ATOM 1062 CB ILE A 72 5.195 5.766 10.896 1.00 0.00 C ATOM 1063 CG1 ILE A 72 4.197 4.999 11.767 1.00 0.00 C ATOM 1064 CG2 ILE A 72 5.784 6.975 11.628 1.00 0.00 C ATOM 1065 CD1 ILE A 72 4.918 4.010 12.684 1.00 0.00 C ATOM 0 H ILE A 72 4.824 4.174 9.048 1.00 0.00 H new ATOM 0 HA ILE A 72 3.560 6.544 9.824 1.00 0.00 H new ATOM 0 HB ILE A 72 6.020 5.088 10.678 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.618 5.701 12.367 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.491 4.464 11.132 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.231 6.649 12.567 1.00 0.00 H new ATOM 0 HG22 ILE A 72 6.547 7.441 11.005 1.00 0.00 H new ATOM 0 HG23 ILE A 72 4.993 7.696 11.834 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.186 3.478 13.292 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.477 3.295 12.080 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.605 4.551 13.334 1.00 0.00 H new ATOM 1077 N ASN A 73 6.344 6.980 8.161 1.00 0.00 N ATOM 1078 CA ASN A 73 7.132 7.969 7.445 1.00 0.00 C ATOM 1079 C ASN A 73 6.255 8.647 6.391 1.00 0.00 C ATOM 1080 O ASN A 73 6.361 9.853 6.173 1.00 0.00 O ATOM 1081 CB ASN A 73 8.315 7.316 6.728 1.00 0.00 C ATOM 1082 CG ASN A 73 9.638 7.694 7.397 1.00 0.00 C ATOM 1083 OD1 ASN A 73 10.290 8.661 7.040 1.00 0.00 O ATOM 1084 ND2 ASN A 73 9.996 6.879 8.385 1.00 0.00 N ATOM 0 H ASN A 73 6.674 6.020 8.064 1.00 0.00 H new ATOM 0 HA ASN A 73 7.505 8.693 8.170 1.00 0.00 H new ATOM 0 HB2 ASN A 73 8.196 6.233 6.735 1.00 0.00 H new ATOM 0 HB3 ASN A 73 8.329 7.628 5.684 1.00 0.00 H new ATOM 0 HD21 ASN A 73 10.863 7.046 8.895 1.00 0.00 H new ATOM 0 HD22 ASN A 73 9.403 6.087 8.633 1.00 0.00 H new ATOM 1091 N VAL A 74 5.410 7.842 5.764 1.00 0.00 N ATOM 1092 CA VAL A 74 4.515 8.350 4.737 1.00 0.00 C ATOM 1093 C VAL A 74 3.387 9.144 5.397 1.00 0.00 C ATOM 1094 O VAL A 74 3.182 10.316 5.084 1.00 0.00 O ATOM 1095 CB VAL A 74 4.007 7.197 3.869 1.00 0.00 C ATOM 1096 CG1 VAL A 74 3.163 7.718 2.704 1.00 0.00 C ATOM 1097 CG2 VAL A 74 5.168 6.337 3.364 1.00 0.00 C ATOM 0 H VAL A 74 5.326 6.842 5.947 1.00 0.00 H new ATOM 0 HA VAL A 74 5.045 9.031 4.071 1.00 0.00 H new ATOM 0 HB VAL A 74 3.369 6.567 4.489 1.00 0.00 H new ATOM 0 HG11 VAL A 74 2.815 6.878 2.103 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.305 8.267 3.093 1.00 0.00 H new ATOM 0 HG13 VAL A 74 3.767 8.381 2.085 1.00 0.00 H new ATOM 0 HG21 VAL A 74 4.779 5.525 2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 74 5.843 6.951 2.768 1.00 0.00 H new ATOM 0 HG23 VAL A 74 5.710 5.922 4.214 1.00 0.00 H new ATOM 1107 N LEU A 75 2.683 8.474 6.298 1.00 0.00 N ATOM 1108 CA LEU A 75 1.580 9.103 7.005 1.00 0.00 C ATOM 1109 C LEU A 75 2.044 10.444 7.576 1.00 0.00 C ATOM 1110 O LEU A 75 1.432 11.479 7.316 1.00 0.00 O ATOM 1111 CB LEU A 75 1.007 8.152 8.057 1.00 0.00 C ATOM 1112 CG LEU A 75 -0.050 7.162 7.563 1.00 0.00 C ATOM 1113 CD1 LEU A 75 -0.147 5.953 8.495 1.00 0.00 C ATOM 1114 CD2 LEU A 75 -1.402 7.852 7.375 1.00 0.00 C ATOM 0 H LEU A 75 2.855 7.502 6.555 1.00 0.00 H new ATOM 0 HA LEU A 75 0.760 9.315 6.319 1.00 0.00 H new ATOM 0 HB2 LEU A 75 1.830 7.586 8.493 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.571 8.749 8.858 1.00 0.00 H new ATOM 0 HG LEU A 75 0.260 6.791 6.586 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.905 5.265 8.121 1.00 0.00 H new ATOM 0 HD12 LEU A 75 0.817 5.445 8.533 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.421 6.286 9.496 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -2.135 7.126 7.023 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.732 8.270 8.326 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -1.303 8.652 6.642 1.00 0.00 H new ATOM 1126 N LEU A 76 3.123 10.383 8.343 1.00 0.00 N ATOM 1127 CA LEU A 76 3.676 11.580 8.952 1.00 0.00 C ATOM 1128 C LEU A 76 3.620 12.732 7.947 1.00 0.00 C ATOM 1129 O LEU A 76 2.930 13.725 8.172 1.00 0.00 O ATOM 1130 CB LEU A 76 5.080 11.305 9.495 1.00 0.00 C ATOM 1131 CG LEU A 76 5.150 10.543 10.820 1.00 0.00 C ATOM 1132 CD1 LEU A 76 6.540 9.941 11.033 1.00 0.00 C ATOM 1133 CD2 LEU A 76 4.726 11.435 11.988 1.00 0.00 C ATOM 0 H LEU A 76 3.629 9.523 8.556 1.00 0.00 H new ATOM 0 HA LEU A 76 3.079 11.879 9.813 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.634 10.741 8.745 1.00 0.00 H new ATOM 0 HB3 LEU A 76 5.593 12.259 9.620 1.00 0.00 H new ATOM 0 HG LEU A 76 4.444 9.714 10.776 1.00 0.00 H new ATOM 0 HD11 LEU A 76 6.563 9.405 11.982 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.766 9.250 10.220 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.283 10.738 11.049 1.00 0.00 H new ATOM 0 HD21 LEU A 76 4.785 10.869 12.918 1.00 0.00 H new ATOM 0 HD22 LEU A 76 5.389 12.298 12.046 1.00 0.00 H new ATOM 0 HD23 LEU A 76 3.702 11.774 11.834 1.00 0.00 H new