USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 50 THR OG1 : rot 46:sc= -0.0713 USER MOD Set 1.2: A 57 CYS SG : rot 110:sc= -0.814 USER MOD Single : A 42 LYS NZ :NH3+ -170:sc= 0.235 (180deg=0.199) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.321 K(o=-0.32,f=-1.5) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.076 K(o=-0.076,f=-1.5!) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 62 HIS : no HD1:sc= -0.793 K(o=-0.79,f=-0.17) USER MOD Single : A 64 CYS SG : rot -62:sc= -4.22 USER MOD Single : A 65 ASN : amide:sc= -1.12 X(o=-1.1,f=-1.2!) USER MOD Single : A 69 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.58) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 527 N ALA A 37 -5.395 -10.187 9.892 1.00 0.00 N ATOM 528 CA ALA A 37 -5.276 -9.681 11.249 1.00 0.00 C ATOM 529 C ALA A 37 -3.948 -8.937 11.397 1.00 0.00 C ATOM 530 O ALA A 37 -3.859 -7.959 12.138 1.00 0.00 O ATOM 531 CB ALA A 37 -5.408 -10.841 12.239 1.00 0.00 C ATOM 0 HA ALA A 37 -6.076 -8.973 11.466 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.319 -10.462 13.257 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.380 -11.318 12.113 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.619 -11.570 12.053 1.00 0.00 H new ATOM 537 N ASP A 38 -2.948 -9.429 10.680 1.00 0.00 N ATOM 538 CA ASP A 38 -1.628 -8.823 10.722 1.00 0.00 C ATOM 539 C ASP A 38 -1.737 -7.346 10.338 1.00 0.00 C ATOM 540 O ASP A 38 -1.523 -6.466 11.171 1.00 0.00 O ATOM 541 CB ASP A 38 -0.679 -9.500 9.732 1.00 0.00 C ATOM 542 CG ASP A 38 -0.436 -10.989 9.984 1.00 0.00 C ATOM 543 OD1 ASP A 38 -0.090 -11.321 11.139 1.00 0.00 O ATOM 544 OD2 ASP A 38 -0.602 -11.763 9.016 1.00 0.00 O ATOM 0 H ASP A 38 -3.026 -10.240 10.067 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.236 -8.938 11.733 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.080 -9.378 8.726 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.279 -8.981 9.758 1.00 0.00 H new ATOM 549 N PHE A 39 -2.071 -7.119 9.076 1.00 0.00 N ATOM 550 CA PHE A 39 -2.211 -5.764 8.571 1.00 0.00 C ATOM 551 C PHE A 39 -3.217 -4.969 9.406 1.00 0.00 C ATOM 552 O PHE A 39 -2.999 -3.793 9.693 1.00 0.00 O ATOM 553 CB PHE A 39 -2.731 -5.873 7.136 1.00 0.00 C ATOM 554 CG PHE A 39 -2.784 -4.538 6.390 1.00 0.00 C ATOM 555 CD1 PHE A 39 -1.668 -4.054 5.782 1.00 0.00 C ATOM 556 CD2 PHE A 39 -3.947 -3.835 6.336 1.00 0.00 C ATOM 557 CE1 PHE A 39 -1.717 -2.815 5.090 1.00 0.00 C ATOM 558 CE2 PHE A 39 -3.997 -2.596 5.644 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.881 -2.112 5.036 1.00 0.00 C ATOM 0 H PHE A 39 -2.249 -7.851 8.388 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.252 -5.248 8.618 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.095 -6.562 6.581 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.731 -6.307 7.155 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.744 -4.612 5.825 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.833 -4.219 6.820 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -0.831 -2.431 4.607 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.921 -2.038 5.601 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.918 -1.169 4.510 1.00 0.00 H new ATOM 569 N GLU A 40 -4.298 -5.643 9.772 1.00 0.00 N ATOM 570 CA GLU A 40 -5.338 -5.015 10.568 1.00 0.00 C ATOM 571 C GLU A 40 -4.738 -4.400 11.835 1.00 0.00 C ATOM 572 O GLU A 40 -4.869 -3.199 12.068 1.00 0.00 O ATOM 573 CB GLU A 40 -6.443 -6.014 10.915 1.00 0.00 C ATOM 574 CG GLU A 40 -7.515 -6.046 9.824 1.00 0.00 C ATOM 575 CD GLU A 40 -8.780 -6.751 10.319 1.00 0.00 C ATOM 576 OE1 GLU A 40 -8.635 -7.884 10.827 1.00 0.00 O ATOM 577 OE2 GLU A 40 -9.862 -6.142 10.178 1.00 0.00 O ATOM 0 H GLU A 40 -4.476 -6.618 9.531 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.788 -4.217 9.977 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.014 -7.008 11.038 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.897 -5.743 11.868 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.758 -5.028 9.518 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.128 -6.560 8.944 1.00 0.00 H new ATOM 584 N GLU A 41 -4.094 -5.251 12.619 1.00 0.00 N ATOM 585 CA GLU A 41 -3.473 -4.806 13.856 1.00 0.00 C ATOM 586 C GLU A 41 -2.564 -3.604 13.591 1.00 0.00 C ATOM 587 O GLU A 41 -2.487 -2.688 14.409 1.00 0.00 O ATOM 588 CB GLU A 41 -2.697 -5.945 14.520 1.00 0.00 C ATOM 589 CG GLU A 41 -3.264 -6.258 15.907 1.00 0.00 C ATOM 590 CD GLU A 41 -2.143 -6.588 16.895 1.00 0.00 C ATOM 591 OE1 GLU A 41 -1.631 -5.629 17.512 1.00 0.00 O ATOM 592 OE2 GLU A 41 -1.825 -7.791 17.012 1.00 0.00 O ATOM 0 H GLU A 41 -3.988 -6.246 12.422 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.260 -4.497 14.544 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.745 -6.836 13.894 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.645 -5.672 14.606 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.835 -5.404 16.271 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.954 -7.099 15.840 1.00 0.00 H new ATOM 599 N LYS A 42 -1.899 -3.646 12.446 1.00 0.00 N ATOM 600 CA LYS A 42 -0.999 -2.572 12.064 1.00 0.00 C ATOM 601 C LYS A 42 -1.812 -1.307 11.782 1.00 0.00 C ATOM 602 O LYS A 42 -1.591 -0.271 12.407 1.00 0.00 O ATOM 603 CB LYS A 42 -0.112 -3.006 10.896 1.00 0.00 C ATOM 604 CG LYS A 42 0.871 -4.096 11.329 1.00 0.00 C ATOM 605 CD LYS A 42 2.132 -4.073 10.463 1.00 0.00 C ATOM 606 CE LYS A 42 3.191 -5.031 11.012 1.00 0.00 C ATOM 607 NZ LYS A 42 4.539 -4.637 10.543 1.00 0.00 N ATOM 0 H LYS A 42 -1.966 -4.407 11.770 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.317 -2.338 12.882 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.734 -3.375 10.080 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.438 -2.146 10.514 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.141 -3.952 12.375 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.392 -5.073 11.255 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.880 -4.351 9.440 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.535 -3.061 10.428 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.163 -5.028 12.102 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.971 -6.049 10.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.221 -5.385 10.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.521 -4.498 9.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.823 -3.750 11.007 1.00 0.00 H new ATOM 621 N VAL A 43 -2.735 -1.433 10.839 1.00 0.00 N ATOM 622 CA VAL A 43 -3.582 -0.313 10.467 1.00 0.00 C ATOM 623 C VAL A 43 -4.030 0.425 11.730 1.00 0.00 C ATOM 624 O VAL A 43 -3.981 1.653 11.786 1.00 0.00 O ATOM 625 CB VAL A 43 -4.753 -0.804 9.614 1.00 0.00 C ATOM 626 CG1 VAL A 43 -5.767 0.318 9.377 1.00 0.00 C ATOM 627 CG2 VAL A 43 -4.260 -1.386 8.288 1.00 0.00 C ATOM 0 H VAL A 43 -2.914 -2.294 10.322 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.027 0.399 9.855 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.256 -1.600 10.163 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.589 -0.057 8.768 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.154 0.667 10.334 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.280 1.145 8.860 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.113 -1.728 7.701 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.721 -0.619 7.732 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.595 -2.227 8.485 1.00 0.00 H new ATOM 637 N LYS A 44 -4.455 -0.355 12.713 1.00 0.00 N ATOM 638 CA LYS A 44 -4.912 0.209 13.972 1.00 0.00 C ATOM 639 C LYS A 44 -3.745 0.920 14.659 1.00 0.00 C ATOM 640 O LYS A 44 -3.838 2.104 14.982 1.00 0.00 O ATOM 641 CB LYS A 44 -5.569 -0.870 14.835 1.00 0.00 C ATOM 642 CG LYS A 44 -7.022 -1.100 14.413 1.00 0.00 C ATOM 643 CD LYS A 44 -7.627 -2.291 15.158 1.00 0.00 C ATOM 644 CE LYS A 44 -9.052 -2.573 14.676 1.00 0.00 C ATOM 645 NZ LYS A 44 -10.004 -2.505 15.807 1.00 0.00 N ATOM 0 H LYS A 44 -4.493 -1.373 12.663 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.684 0.958 13.797 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.009 -1.801 14.748 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.534 -0.574 15.883 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.609 -0.204 14.615 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.069 -1.277 13.338 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.006 -3.174 15.005 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -7.635 -2.089 16.229 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -9.334 -1.849 13.912 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.097 -3.559 14.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -10.966 -2.699 15.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.743 -3.213 16.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.972 -1.556 16.231 1.00 0.00 H new ATOM 659 N GLN A 45 -2.673 0.169 14.864 1.00 0.00 N ATOM 660 CA GLN A 45 -1.489 0.713 15.507 1.00 0.00 C ATOM 661 C GLN A 45 -1.129 2.069 14.898 1.00 0.00 C ATOM 662 O GLN A 45 -0.712 2.982 15.608 1.00 0.00 O ATOM 663 CB GLN A 45 -0.314 -0.262 15.408 1.00 0.00 C ATOM 664 CG GLN A 45 -0.065 -0.959 16.748 1.00 0.00 C ATOM 665 CD GLN A 45 0.759 -0.071 17.683 1.00 0.00 C ATOM 666 OE1 GLN A 45 0.321 0.976 18.132 1.00 0.00 O ATOM 667 NE2 GLN A 45 1.972 -0.545 17.949 1.00 0.00 N ATOM 0 H GLN A 45 -2.600 -0.812 14.596 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.709 0.859 16.565 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.519 -1.007 14.639 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.584 0.275 15.101 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.018 -1.203 17.218 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.458 -1.901 16.581 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.275 -1.429 17.539 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.599 -0.025 18.563 1.00 0.00 H new ATOM 676 N LEU A 46 -1.303 2.157 13.587 1.00 0.00 N ATOM 677 CA LEU A 46 -1.002 3.387 12.873 1.00 0.00 C ATOM 678 C LEU A 46 -1.911 4.505 13.387 1.00 0.00 C ATOM 679 O LEU A 46 -1.431 5.503 13.923 1.00 0.00 O ATOM 680 CB LEU A 46 -1.093 3.165 11.362 1.00 0.00 C ATOM 681 CG LEU A 46 0.134 2.535 10.701 1.00 0.00 C ATOM 682 CD1 LEU A 46 -0.253 1.795 9.420 1.00 0.00 C ATOM 683 CD2 LEU A 46 1.221 3.582 10.453 1.00 0.00 C ATOM 0 H LEU A 46 -1.648 1.397 13.001 1.00 0.00 H new ATOM 0 HA LEU A 46 0.025 3.698 13.065 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.956 2.531 11.159 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.285 4.126 10.885 1.00 0.00 H new ATOM 0 HG LEU A 46 0.550 1.796 11.386 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.638 1.356 8.970 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.966 1.005 9.657 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.707 2.495 8.718 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.082 3.108 9.982 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.833 4.361 9.797 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.524 4.024 11.402 1.00 0.00 H new ATOM 695 N ILE A 47 -3.207 4.301 13.205 1.00 0.00 N ATOM 696 CA ILE A 47 -4.188 5.280 13.644 1.00 0.00 C ATOM 697 C ILE A 47 -3.874 5.702 15.080 1.00 0.00 C ATOM 698 O ILE A 47 -4.196 6.817 15.488 1.00 0.00 O ATOM 699 CB ILE A 47 -5.606 4.738 13.458 1.00 0.00 C ATOM 700 CG1 ILE A 47 -5.981 4.678 11.976 1.00 0.00 C ATOM 701 CG2 ILE A 47 -6.615 5.552 14.272 1.00 0.00 C ATOM 702 CD1 ILE A 47 -7.035 3.599 11.720 1.00 0.00 C ATOM 0 H ILE A 47 -3.601 3.472 12.760 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.132 6.178 13.029 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.634 3.717 13.838 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.362 5.647 11.654 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.092 4.471 11.380 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.615 5.146 14.122 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -6.357 5.499 15.330 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.592 6.591 13.945 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.284 3.578 10.659 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.642 2.628 12.020 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.932 3.822 12.298 1.00 0.00 H new ATOM 714 N ASP A 48 -3.248 4.788 15.808 1.00 0.00 N ATOM 715 CA ASP A 48 -2.887 5.052 17.191 1.00 0.00 C ATOM 716 C ASP A 48 -1.551 5.796 17.231 1.00 0.00 C ATOM 717 O ASP A 48 -1.344 6.661 18.081 1.00 0.00 O ATOM 718 CB ASP A 48 -2.727 3.748 17.976 1.00 0.00 C ATOM 719 CG ASP A 48 -3.581 3.646 19.241 1.00 0.00 C ATOM 720 OD1 ASP A 48 -4.600 4.368 19.297 1.00 0.00 O ATOM 721 OD2 ASP A 48 -3.195 2.849 20.123 1.00 0.00 O ATOM 0 H ASP A 48 -2.982 3.865 15.466 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.681 5.648 17.640 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.975 2.914 17.320 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.679 3.635 18.253 1.00 0.00 H new ATOM 726 N ILE A 49 -0.679 5.432 16.303 1.00 0.00 N ATOM 727 CA ILE A 49 0.632 6.054 16.221 1.00 0.00 C ATOM 728 C ILE A 49 0.515 7.383 15.472 1.00 0.00 C ATOM 729 O ILE A 49 0.615 8.451 16.074 1.00 0.00 O ATOM 730 CB ILE A 49 1.646 5.088 15.607 1.00 0.00 C ATOM 731 CG1 ILE A 49 1.761 3.810 16.440 1.00 0.00 C ATOM 732 CG2 ILE A 49 3.003 5.769 15.411 1.00 0.00 C ATOM 733 CD1 ILE A 49 2.029 2.596 15.548 1.00 0.00 C ATOM 0 H ILE A 49 -0.854 4.714 15.601 1.00 0.00 H new ATOM 0 HA ILE A 49 1.009 6.282 17.218 1.00 0.00 H new ATOM 0 HB ILE A 49 1.286 4.797 14.620 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.566 3.917 17.167 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.841 3.655 17.004 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.706 5.060 14.973 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.888 6.624 14.745 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.383 6.108 16.375 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.106 1.701 16.165 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.210 2.478 14.839 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.962 2.743 15.004 1.00 0.00 H new ATOM 745 N THR A 50 0.305 7.274 14.168 1.00 0.00 N ATOM 746 CA THR A 50 0.174 8.453 13.330 1.00 0.00 C ATOM 747 C THR A 50 -0.957 9.347 13.841 1.00 0.00 C ATOM 748 O THR A 50 -0.714 10.304 14.575 1.00 0.00 O ATOM 749 CB THR A 50 -0.024 7.987 11.886 1.00 0.00 C ATOM 750 OG1 THR A 50 -0.585 6.684 12.016 1.00 0.00 O ATOM 751 CG2 THR A 50 1.301 7.752 11.159 1.00 0.00 C ATOM 0 H THR A 50 0.222 6.387 13.672 1.00 0.00 H new ATOM 0 HA THR A 50 1.074 9.067 13.368 1.00 0.00 H new ATOM 0 HB THR A 50 -0.609 8.729 11.342 1.00 0.00 H new ATOM 0 HG1 THR A 50 -1.299 6.701 12.687 1.00 0.00 H new ATOM 0 HG21 THR A 50 1.103 7.423 10.139 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.873 8.680 11.136 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.873 6.986 11.683 1.00 0.00 H new ATOM 759 N GLY A 51 -2.170 9.004 13.432 1.00 0.00 N ATOM 760 CA GLY A 51 -3.340 9.764 13.839 1.00 0.00 C ATOM 761 C GLY A 51 -4.279 10.002 12.655 1.00 0.00 C ATOM 762 O GLY A 51 -5.411 10.446 12.835 1.00 0.00 O ATOM 0 H GLY A 51 -2.368 8.210 12.823 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -3.870 9.228 14.626 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.029 10.721 14.259 1.00 0.00 H new ATOM 766 N LYS A 52 -3.773 9.696 11.469 1.00 0.00 N ATOM 767 CA LYS A 52 -4.552 9.871 10.255 1.00 0.00 C ATOM 768 C LYS A 52 -5.796 8.982 10.320 1.00 0.00 C ATOM 769 O LYS A 52 -6.099 8.408 11.365 1.00 0.00 O ATOM 770 CB LYS A 52 -3.683 9.623 9.020 1.00 0.00 C ATOM 771 CG LYS A 52 -2.445 10.522 9.032 1.00 0.00 C ATOM 772 CD LYS A 52 -2.764 11.902 8.452 1.00 0.00 C ATOM 773 CE LYS A 52 -1.667 12.358 7.488 1.00 0.00 C ATOM 774 NZ LYS A 52 -1.901 13.756 7.062 1.00 0.00 N ATOM 0 H LYS A 52 -2.833 9.328 11.323 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.899 10.901 10.170 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.377 8.577 8.990 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.265 9.811 8.118 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.078 10.629 10.053 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.647 10.056 8.454 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.721 11.869 7.931 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.866 12.626 9.261 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.693 12.277 7.971 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.646 11.704 6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.148 14.050 6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.822 13.823 6.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.898 14.378 7.896 1.00 0.00 H new ATOM 788 N ASN A 53 -6.482 8.895 9.190 1.00 0.00 N ATOM 789 CA ASN A 53 -7.685 8.085 9.105 1.00 0.00 C ATOM 790 C ASN A 53 -7.308 6.660 8.697 1.00 0.00 C ATOM 791 O ASN A 53 -6.258 6.439 8.096 1.00 0.00 O ATOM 792 CB ASN A 53 -8.649 8.639 8.054 1.00 0.00 C ATOM 793 CG ASN A 53 -9.386 9.872 8.581 1.00 0.00 C ATOM 794 OD1 ASN A 53 -9.608 10.033 9.770 1.00 0.00 O ATOM 795 ND2 ASN A 53 -9.753 10.729 7.633 1.00 0.00 N ATOM 0 H ASN A 53 -6.227 9.372 8.325 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.170 8.098 10.081 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -8.097 8.899 7.151 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -9.371 7.871 7.776 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -10.252 11.583 7.883 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -9.535 10.533 6.656 1.00 0.00 H new ATOM 802 N GLN A 54 -8.186 5.728 9.039 1.00 0.00 N ATOM 803 CA GLN A 54 -7.959 4.330 8.716 1.00 0.00 C ATOM 804 C GLN A 54 -7.679 4.170 7.220 1.00 0.00 C ATOM 805 O GLN A 54 -6.602 3.721 6.832 1.00 0.00 O ATOM 806 CB GLN A 54 -9.147 3.468 9.147 1.00 0.00 C ATOM 807 CG GLN A 54 -8.732 2.004 9.307 1.00 0.00 C ATOM 808 CD GLN A 54 -9.748 1.235 10.155 1.00 0.00 C ATOM 809 OE1 GLN A 54 -10.944 1.467 10.097 1.00 0.00 O ATOM 810 NE2 GLN A 54 -9.206 0.311 10.943 1.00 0.00 N ATOM 0 H GLN A 54 -9.056 5.914 9.537 1.00 0.00 H new ATOM 0 HA GLN A 54 -7.084 3.987 9.268 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -9.549 3.841 10.089 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -9.944 3.545 8.408 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -8.645 1.538 8.326 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.748 1.950 9.774 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.196 0.169 10.942 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -9.800 -0.255 11.548 1.00 0.00 H new ATOM 819 N ASP A 55 -8.667 4.546 6.422 1.00 0.00 N ATOM 820 CA ASP A 55 -8.540 4.450 4.978 1.00 0.00 C ATOM 821 C ASP A 55 -7.127 4.867 4.565 1.00 0.00 C ATOM 822 O ASP A 55 -6.438 4.128 3.864 1.00 0.00 O ATOM 823 CB ASP A 55 -9.532 5.379 4.275 1.00 0.00 C ATOM 824 CG ASP A 55 -11.003 4.986 4.422 1.00 0.00 C ATOM 825 OD1 ASP A 55 -11.410 4.038 3.717 1.00 0.00 O ATOM 826 OD2 ASP A 55 -11.687 5.642 5.236 1.00 0.00 O ATOM 0 H ASP A 55 -9.559 4.918 6.748 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.745 3.419 4.690 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.401 6.388 4.665 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.285 5.413 3.214 1.00 0.00 H new ATOM 831 N GLU A 56 -6.738 6.050 5.018 1.00 0.00 N ATOM 832 CA GLU A 56 -5.419 6.574 4.705 1.00 0.00 C ATOM 833 C GLU A 56 -4.337 5.588 5.149 1.00 0.00 C ATOM 834 O GLU A 56 -3.487 5.192 4.353 1.00 0.00 O ATOM 835 CB GLU A 56 -5.208 7.946 5.348 1.00 0.00 C ATOM 836 CG GLU A 56 -6.187 8.975 4.778 1.00 0.00 C ATOM 837 CD GLU A 56 -5.506 9.859 3.732 1.00 0.00 C ATOM 838 OE1 GLU A 56 -4.498 10.501 4.100 1.00 0.00 O ATOM 839 OE2 GLU A 56 -6.009 9.874 2.587 1.00 0.00 O ATOM 0 H GLU A 56 -7.313 6.660 5.599 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.346 6.700 3.625 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.342 7.870 6.427 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.184 8.279 5.176 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.038 8.463 4.328 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.578 9.595 5.584 1.00 0.00 H new ATOM 846 N CYS A 57 -4.403 5.219 6.420 1.00 0.00 N ATOM 847 CA CYS A 57 -3.439 4.287 6.980 1.00 0.00 C ATOM 848 C CYS A 57 -3.439 3.021 6.121 1.00 0.00 C ATOM 849 O CYS A 57 -2.384 2.560 5.688 1.00 0.00 O ATOM 850 CB CYS A 57 -3.737 3.979 8.449 1.00 0.00 C ATOM 851 SG CYS A 57 -3.305 5.421 9.491 1.00 0.00 S ATOM 0 H CYS A 57 -5.109 5.549 7.078 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.446 4.735 6.965 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.792 3.735 8.571 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.169 3.106 8.769 1.00 0.00 H new ATOM 0 HG CYS A 57 -4.392 5.968 9.948 1.00 0.00 H new ATOM 857 N VAL A 58 -4.635 2.496 5.898 1.00 0.00 N ATOM 858 CA VAL A 58 -4.787 1.293 5.098 1.00 0.00 C ATOM 859 C VAL A 58 -4.056 1.476 3.766 1.00 0.00 C ATOM 860 O VAL A 58 -3.547 0.512 3.196 1.00 0.00 O ATOM 861 CB VAL A 58 -6.271 0.963 4.926 1.00 0.00 C ATOM 862 CG1 VAL A 58 -6.465 -0.191 3.939 1.00 0.00 C ATOM 863 CG2 VAL A 58 -6.923 0.647 6.274 1.00 0.00 C ATOM 0 H VAL A 58 -5.508 2.882 6.258 1.00 0.00 H new ATOM 0 HA VAL A 58 -4.335 0.439 5.602 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.764 1.843 4.514 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -7.529 -0.406 3.835 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -6.054 0.087 2.969 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.951 -1.077 4.310 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.977 0.416 6.123 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.425 -0.210 6.727 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.832 1.510 6.934 1.00 0.00 H new ATOM 873 N ILE A 59 -4.028 2.719 3.309 1.00 0.00 N ATOM 874 CA ILE A 59 -3.369 3.040 2.055 1.00 0.00 C ATOM 875 C ILE A 59 -1.862 3.156 2.292 1.00 0.00 C ATOM 876 O ILE A 59 -1.071 2.507 1.609 1.00 0.00 O ATOM 877 CB ILE A 59 -3.990 4.290 1.428 1.00 0.00 C ATOM 878 CG1 ILE A 59 -5.480 4.080 1.150 1.00 0.00 C ATOM 879 CG2 ILE A 59 -3.226 4.710 0.171 1.00 0.00 C ATOM 880 CD1 ILE A 59 -6.245 5.403 1.230 1.00 0.00 C ATOM 0 H ILE A 59 -4.451 3.516 3.785 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.518 2.240 1.330 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.908 5.109 2.143 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.611 3.640 0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.892 3.374 1.871 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.688 5.601 -0.255 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -2.190 4.927 0.431 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.255 3.902 -0.560 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.301 5.225 1.028 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -6.132 5.829 2.227 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.847 6.099 0.491 1.00 0.00 H new ATOM 892 N ALA A 60 -1.509 3.988 3.261 1.00 0.00 N ATOM 893 CA ALA A 60 -0.111 4.197 3.596 1.00 0.00 C ATOM 894 C ALA A 60 0.560 2.843 3.835 1.00 0.00 C ATOM 895 O ALA A 60 1.591 2.542 3.236 1.00 0.00 O ATOM 896 CB ALA A 60 -0.009 5.120 4.812 1.00 0.00 C ATOM 0 H ALA A 60 -2.168 4.525 3.825 1.00 0.00 H new ATOM 0 HA ALA A 60 0.412 4.684 2.772 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.040 5.277 5.063 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.474 6.079 4.581 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.521 4.663 5.659 1.00 0.00 H new ATOM 902 N LEU A 61 -0.053 2.061 4.712 1.00 0.00 N ATOM 903 CA LEU A 61 0.472 0.746 5.038 1.00 0.00 C ATOM 904 C LEU A 61 0.677 -0.050 3.748 1.00 0.00 C ATOM 905 O LEU A 61 1.799 -0.438 3.425 1.00 0.00 O ATOM 906 CB LEU A 61 -0.431 0.046 6.056 1.00 0.00 C ATOM 907 CG LEU A 61 0.212 -1.091 6.853 1.00 0.00 C ATOM 908 CD1 LEU A 61 1.618 -0.706 7.320 1.00 0.00 C ATOM 909 CD2 LEU A 61 -0.682 -1.518 8.019 1.00 0.00 C ATOM 0 H LEU A 61 -0.909 2.313 5.207 1.00 0.00 H new ATOM 0 HA LEU A 61 1.447 0.833 5.518 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.799 0.793 6.759 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.299 -0.351 5.529 1.00 0.00 H new ATOM 0 HG LEU A 61 0.316 -1.953 6.195 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.053 -1.531 7.884 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.243 -0.490 6.453 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.561 0.178 7.956 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.201 -2.327 8.569 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.840 -0.670 8.686 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.642 -1.861 7.634 1.00 0.00 H new ATOM 921 N HIS A 62 -0.424 -0.271 3.045 1.00 0.00 N ATOM 922 CA HIS A 62 -0.380 -1.014 1.797 1.00 0.00 C ATOM 923 C HIS A 62 0.703 -0.428 0.889 1.00 0.00 C ATOM 924 O HIS A 62 1.624 -1.133 0.479 1.00 0.00 O ATOM 925 CB HIS A 62 -1.757 -1.044 1.133 1.00 0.00 C ATOM 926 CG HIS A 62 -1.739 -1.529 -0.297 1.00 0.00 C ATOM 927 ND1 HIS A 62 -2.262 -2.752 -0.681 1.00 0.00 N ATOM 928 CD2 HIS A 62 -1.257 -0.943 -1.431 1.00 0.00 C ATOM 929 CE1 HIS A 62 -2.096 -2.885 -1.989 1.00 0.00 C ATOM 930 NE2 HIS A 62 -1.473 -1.764 -2.451 1.00 0.00 N ATOM 0 H HIS A 62 -1.353 0.052 3.316 1.00 0.00 H new ATOM 0 HA HIS A 62 -0.115 -2.052 1.997 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -2.416 -1.687 1.716 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -2.184 -0.042 1.161 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.781 0.025 -1.489 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -2.401 -3.733 -2.585 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.215 -1.585 -3.422 1.00 0.00 H new ATOM 938 N ASP A 63 0.557 0.858 0.602 1.00 0.00 N ATOM 939 CA ASP A 63 1.511 1.547 -0.250 1.00 0.00 C ATOM 940 C ASP A 63 2.929 1.100 0.113 1.00 0.00 C ATOM 941 O ASP A 63 3.697 0.692 -0.757 1.00 0.00 O ATOM 942 CB ASP A 63 1.429 3.062 -0.055 1.00 0.00 C ATOM 943 CG ASP A 63 1.866 3.894 -1.263 1.00 0.00 C ATOM 944 OD1 ASP A 63 3.076 4.199 -1.334 1.00 0.00 O ATOM 945 OD2 ASP A 63 0.980 4.206 -2.088 1.00 0.00 O ATOM 0 H ASP A 63 -0.207 1.440 0.944 1.00 0.00 H new ATOM 0 HA ASP A 63 1.275 1.303 -1.286 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.402 3.326 0.196 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.047 3.337 0.800 1.00 0.00 H new ATOM 950 N CYS A 64 3.232 1.191 1.399 1.00 0.00 N ATOM 951 CA CYS A 64 4.544 0.800 1.888 1.00 0.00 C ATOM 952 C CYS A 64 4.772 -0.670 1.531 1.00 0.00 C ATOM 953 O CYS A 64 5.644 -0.989 0.725 1.00 0.00 O ATOM 954 CB CYS A 64 4.685 1.052 3.391 1.00 0.00 C ATOM 955 SG CYS A 64 5.583 2.620 3.682 1.00 0.00 S ATOM 0 H CYS A 64 2.592 1.530 2.118 1.00 0.00 H new ATOM 0 HA CYS A 64 5.310 1.411 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.699 1.096 3.855 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.220 0.225 3.858 1.00 0.00 H new ATOM 0 HG CYS A 64 6.782 2.532 3.187 1.00 0.00 H new ATOM 961 N ASN A 65 3.972 -1.527 2.150 1.00 0.00 N ATOM 962 CA ASN A 65 4.076 -2.955 1.908 1.00 0.00 C ATOM 963 C ASN A 65 3.443 -3.714 3.077 1.00 0.00 C ATOM 964 O ASN A 65 2.958 -4.831 2.906 1.00 0.00 O ATOM 965 CB ASN A 65 5.538 -3.391 1.798 1.00 0.00 C ATOM 966 CG ASN A 65 5.892 -3.766 0.357 1.00 0.00 C ATOM 967 OD1 ASN A 65 5.462 -3.140 -0.598 1.00 0.00 O ATOM 968 ND2 ASN A 65 6.697 -4.819 0.255 1.00 0.00 N ATOM 0 H ASN A 65 3.250 -1.259 2.818 1.00 0.00 H new ATOM 0 HA ASN A 65 3.563 -3.176 0.972 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.188 -2.585 2.138 1.00 0.00 H new ATOM 0 HB3 ASN A 65 5.717 -4.243 2.454 1.00 0.00 H new ATOM 0 HD21 ASN A 65 6.991 -5.149 -0.664 1.00 0.00 H new ATOM 0 HD22 ASN A 65 7.020 -5.297 1.096 1.00 0.00 H new ATOM 975 N GLY A 66 3.469 -3.076 4.237 1.00 0.00 N ATOM 976 CA GLY A 66 2.905 -3.676 5.434 1.00 0.00 C ATOM 977 C GLY A 66 3.802 -3.428 6.648 1.00 0.00 C ATOM 978 O GLY A 66 4.057 -4.340 7.433 1.00 0.00 O ATOM 0 H GLY A 66 3.872 -2.149 4.374 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.914 -3.262 5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.780 -4.748 5.283 1.00 0.00 H new ATOM 982 N ASP A 67 4.256 -2.188 6.764 1.00 0.00 N ATOM 983 CA ASP A 67 5.120 -1.809 7.869 1.00 0.00 C ATOM 984 C ASP A 67 4.617 -0.498 8.477 1.00 0.00 C ATOM 985 O ASP A 67 4.708 0.557 7.850 1.00 0.00 O ATOM 986 CB ASP A 67 6.558 -1.588 7.394 1.00 0.00 C ATOM 987 CG ASP A 67 7.621 -2.373 8.165 1.00 0.00 C ATOM 988 OD1 ASP A 67 7.397 -3.587 8.364 1.00 0.00 O ATOM 989 OD2 ASP A 67 8.633 -1.742 8.539 1.00 0.00 O ATOM 0 H ASP A 67 4.042 -1.434 6.111 1.00 0.00 H new ATOM 0 HA ASP A 67 5.102 -2.615 8.602 1.00 0.00 H new ATOM 0 HB2 ASP A 67 6.622 -1.858 6.340 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.789 -0.525 7.466 1.00 0.00 H new ATOM 994 N VAL A 68 4.097 -0.606 9.691 1.00 0.00 N ATOM 995 CA VAL A 68 3.579 0.557 10.390 1.00 0.00 C ATOM 996 C VAL A 68 4.644 1.656 10.401 1.00 0.00 C ATOM 997 O VAL A 68 4.330 2.831 10.220 1.00 0.00 O ATOM 998 CB VAL A 68 3.115 0.161 11.793 1.00 0.00 C ATOM 999 CG1 VAL A 68 3.151 1.361 12.742 1.00 0.00 C ATOM 1000 CG2 VAL A 68 1.719 -0.464 11.752 1.00 0.00 C ATOM 0 H VAL A 68 4.023 -1.482 10.208 1.00 0.00 H new ATOM 0 HA VAL A 68 2.706 0.955 9.874 1.00 0.00 H new ATOM 0 HB VAL A 68 3.807 -0.589 12.176 1.00 0.00 H new ATOM 0 HG11 VAL A 68 2.816 1.052 13.732 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.170 1.744 12.806 1.00 0.00 H new ATOM 0 HG13 VAL A 68 2.493 2.143 12.364 1.00 0.00 H new ATOM 0 HG21 VAL A 68 1.413 -0.737 12.762 1.00 0.00 H new ATOM 0 HG22 VAL A 68 1.011 0.254 11.339 1.00 0.00 H new ATOM 0 HG23 VAL A 68 1.738 -1.356 11.125 1.00 0.00 H new ATOM 1010 N ASN A 69 5.882 1.234 10.615 1.00 0.00 N ATOM 1011 CA ASN A 69 6.994 2.168 10.652 1.00 0.00 C ATOM 1012 C ASN A 69 7.134 2.842 9.286 1.00 0.00 C ATOM 1013 O ASN A 69 6.996 4.059 9.173 1.00 0.00 O ATOM 1014 CB ASN A 69 8.308 1.447 10.960 1.00 0.00 C ATOM 1015 CG ASN A 69 8.104 0.366 12.024 1.00 0.00 C ATOM 1016 OD1 ASN A 69 7.879 -0.796 11.730 1.00 0.00 O ATOM 1017 ND2 ASN A 69 8.196 0.813 13.273 1.00 0.00 N ATOM 0 H ASN A 69 6.139 0.258 10.764 1.00 0.00 H new ATOM 0 HA ASN A 69 6.793 2.901 11.433 1.00 0.00 H new ATOM 0 HB2 ASN A 69 8.702 0.996 10.049 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.050 2.167 11.306 1.00 0.00 H new ATOM 0 HD21 ASN A 69 8.076 0.169 14.055 1.00 0.00 H new ATOM 0 HD22 ASN A 69 8.387 1.799 13.449 1.00 0.00 H new ATOM 1024 N ARG A 70 7.407 2.021 8.282 1.00 0.00 N ATOM 1025 CA ARG A 70 7.567 2.523 6.927 1.00 0.00 C ATOM 1026 C ARG A 70 6.401 3.443 6.561 1.00 0.00 C ATOM 1027 O ARG A 70 6.609 4.538 6.039 1.00 0.00 O ATOM 1028 CB ARG A 70 7.638 1.374 5.919 1.00 0.00 C ATOM 1029 CG ARG A 70 8.838 0.469 6.202 1.00 0.00 C ATOM 1030 CD ARG A 70 10.061 0.913 5.397 1.00 0.00 C ATOM 1031 NE ARG A 70 11.251 0.139 5.816 1.00 0.00 N ATOM 1032 CZ ARG A 70 12.515 0.534 5.610 1.00 0.00 C ATOM 1033 NH1 ARG A 70 12.761 1.695 4.988 1.00 0.00 N ATOM 1034 NH2 ARG A 70 13.533 -0.233 6.024 1.00 0.00 N ATOM 0 H ARG A 70 7.521 1.012 8.380 1.00 0.00 H new ATOM 0 HA ARG A 70 8.501 3.083 6.889 1.00 0.00 H new ATOM 0 HB2 ARG A 70 6.719 0.790 5.963 1.00 0.00 H new ATOM 0 HB3 ARG A 70 7.712 1.776 4.909 1.00 0.00 H new ATOM 0 HG2 ARG A 70 9.071 0.491 7.267 1.00 0.00 H new ATOM 0 HG3 ARG A 70 8.588 -0.562 5.951 1.00 0.00 H new ATOM 0 HD2 ARG A 70 9.878 0.767 4.332 1.00 0.00 H new ATOM 0 HD3 ARG A 70 10.238 1.978 5.547 1.00 0.00 H new ATOM 0 HE ARG A 70 11.100 -0.751 6.291 1.00 0.00 H new ATOM 0 HH11 ARG A 70 11.986 2.278 4.671 1.00 0.00 H new ATOM 0 HH12 ARG A 70 13.723 1.996 4.831 1.00 0.00 H new ATOM 0 HH21 ARG A 70 13.346 -1.118 6.496 1.00 0.00 H new ATOM 0 HH22 ARG A 70 14.495 0.068 5.867 1.00 0.00 H new ATOM 1048 N ALA A 71 5.199 2.966 6.848 1.00 0.00 N ATOM 1049 CA ALA A 71 4.000 3.732 6.555 1.00 0.00 C ATOM 1050 C ALA A 71 4.116 5.117 7.195 1.00 0.00 C ATOM 1051 O ALA A 71 3.956 6.132 6.519 1.00 0.00 O ATOM 1052 CB ALA A 71 2.771 2.964 7.046 1.00 0.00 C ATOM 0 H ALA A 71 5.030 2.058 7.281 1.00 0.00 H new ATOM 0 HA ALA A 71 3.888 3.874 5.480 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.871 3.539 6.826 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.718 2.000 6.540 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.847 2.806 8.122 1.00 0.00 H new ATOM 1058 N ILE A 72 4.393 5.114 8.490 1.00 0.00 N ATOM 1059 CA ILE A 72 4.532 6.358 9.229 1.00 0.00 C ATOM 1060 C ILE A 72 5.430 7.315 8.442 1.00 0.00 C ATOM 1061 O ILE A 72 5.039 8.446 8.158 1.00 0.00 O ATOM 1062 CB ILE A 72 5.023 6.084 10.652 1.00 0.00 C ATOM 1063 CG1 ILE A 72 3.892 5.539 11.526 1.00 0.00 C ATOM 1064 CG2 ILE A 72 5.666 7.332 11.259 1.00 0.00 C ATOM 1065 CD1 ILE A 72 4.425 4.532 12.547 1.00 0.00 C ATOM 0 H ILE A 72 4.525 4.270 9.047 1.00 0.00 H new ATOM 0 HA ILE A 72 3.564 6.846 9.339 1.00 0.00 H new ATOM 0 HB ILE A 72 5.794 5.315 10.606 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.399 6.362 12.044 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.140 5.062 10.898 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.006 7.111 12.270 1.00 0.00 H new ATOM 0 HG22 ILE A 72 6.516 7.637 10.649 1.00 0.00 H new ATOM 0 HG23 ILE A 72 4.934 8.139 11.291 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.601 4.160 13.156 1.00 0.00 H new ATOM 0 HD12 ILE A 72 4.895 3.699 12.025 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.159 5.019 13.189 1.00 0.00 H new ATOM 1077 N ASN A 73 6.616 6.826 8.112 1.00 0.00 N ATOM 1078 CA ASN A 73 7.573 7.624 7.364 1.00 0.00 C ATOM 1079 C ASN A 73 6.861 8.294 6.187 1.00 0.00 C ATOM 1080 O ASN A 73 7.253 9.377 5.755 1.00 0.00 O ATOM 1081 CB ASN A 73 8.697 6.752 6.802 1.00 0.00 C ATOM 1082 CG ASN A 73 9.983 6.924 7.614 1.00 0.00 C ATOM 1083 OD1 ASN A 73 10.881 7.665 7.252 1.00 0.00 O ATOM 1084 ND2 ASN A 73 10.019 6.200 8.728 1.00 0.00 N ATOM 0 H ASN A 73 6.936 5.887 8.349 1.00 0.00 H new ATOM 0 HA ASN A 73 7.996 8.366 8.041 1.00 0.00 H new ATOM 0 HB2 ASN A 73 8.392 5.706 6.815 1.00 0.00 H new ATOM 0 HB3 ASN A 73 8.882 7.017 5.761 1.00 0.00 H new ATOM 0 HD21 ASN A 73 10.834 6.245 9.339 1.00 0.00 H new ATOM 0 HD22 ASN A 73 9.231 5.599 8.972 1.00 0.00 H new ATOM 1091 N VAL A 74 5.828 7.622 5.701 1.00 0.00 N ATOM 1092 CA VAL A 74 5.058 8.139 4.583 1.00 0.00 C ATOM 1093 C VAL A 74 3.935 9.034 5.112 1.00 0.00 C ATOM 1094 O VAL A 74 3.790 10.176 4.680 1.00 0.00 O ATOM 1095 CB VAL A 74 4.545 6.983 3.721 1.00 0.00 C ATOM 1096 CG1 VAL A 74 3.762 7.504 2.515 1.00 0.00 C ATOM 1097 CG2 VAL A 74 5.696 6.078 3.278 1.00 0.00 C ATOM 0 H VAL A 74 5.506 6.724 6.061 1.00 0.00 H new ATOM 0 HA VAL A 74 5.687 8.753 3.939 1.00 0.00 H new ATOM 0 HB VAL A 74 3.865 6.387 4.330 1.00 0.00 H new ATOM 0 HG11 VAL A 74 3.409 6.662 1.919 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.909 8.088 2.860 1.00 0.00 H new ATOM 0 HG13 VAL A 74 4.410 8.134 1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 74 5.305 5.265 2.667 1.00 0.00 H new ATOM 0 HG22 VAL A 74 6.411 6.658 2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 74 6.193 5.666 4.156 1.00 0.00 H new ATOM 1107 N LEU A 75 3.169 8.480 6.041 1.00 0.00 N ATOM 1108 CA LEU A 75 2.063 9.214 6.633 1.00 0.00 C ATOM 1109 C LEU A 75 2.554 10.591 7.085 1.00 0.00 C ATOM 1110 O LEU A 75 1.986 11.612 6.702 1.00 0.00 O ATOM 1111 CB LEU A 75 1.416 8.395 7.752 1.00 0.00 C ATOM 1112 CG LEU A 75 0.511 7.245 7.304 1.00 0.00 C ATOM 1113 CD1 LEU A 75 0.512 6.114 8.333 1.00 0.00 C ATOM 1114 CD2 LEU A 75 -0.903 7.745 7.003 1.00 0.00 C ATOM 0 H LEU A 75 3.292 7.532 6.398 1.00 0.00 H new ATOM 0 HA LEU A 75 1.278 9.381 5.895 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.207 7.985 8.379 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.831 9.069 8.377 1.00 0.00 H new ATOM 0 HG LEU A 75 0.912 6.837 6.376 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.139 5.310 7.990 1.00 0.00 H new ATOM 0 HD12 LEU A 75 1.526 5.733 8.454 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.149 6.492 9.289 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.525 6.908 6.687 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.328 8.195 7.900 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.864 8.489 6.207 1.00 0.00 H new ATOM 1126 N LEU A 76 3.605 10.574 7.892 1.00 0.00 N ATOM 1127 CA LEU A 76 4.178 11.808 8.400 1.00 0.00 C ATOM 1128 C LEU A 76 4.321 12.809 7.251 1.00 0.00 C ATOM 1129 O LEU A 76 3.758 13.902 7.301 1.00 0.00 O ATOM 1130 CB LEU A 76 5.489 11.527 9.137 1.00 0.00 C ATOM 1131 CG LEU A 76 5.358 10.865 10.510 1.00 0.00 C ATOM 1132 CD1 LEU A 76 6.708 10.330 10.992 1.00 0.00 C ATOM 1133 CD2 LEU A 76 4.727 11.824 11.522 1.00 0.00 C ATOM 0 H LEU A 76 4.074 9.725 8.206 1.00 0.00 H new ATOM 0 HA LEU A 76 3.515 12.260 9.138 1.00 0.00 H new ATOM 0 HB2 LEU A 76 6.108 10.889 8.506 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.023 12.469 9.259 1.00 0.00 H new ATOM 0 HG LEU A 76 4.689 10.010 10.415 1.00 0.00 H new ATOM 0 HD11 LEU A 76 6.587 9.865 11.970 1.00 0.00 H new ATOM 0 HD12 LEU A 76 7.081 9.591 10.282 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.419 11.152 11.067 1.00 0.00 H new ATOM 0 HD21 LEU A 76 4.645 11.329 12.490 1.00 0.00 H new ATOM 0 HD22 LEU A 76 5.351 12.712 11.620 1.00 0.00 H new ATOM 0 HD23 LEU A 76 3.734 12.115 11.178 1.00 0.00 H new