USER MOD reduce.3.24.130724 H: found=0, std=0, add=444, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 446 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 40 THR OG1 : rot -23:sc= 0.893 USER MOD Set 1.2: A 105 SER OG : rot -139:sc= 0.684 USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 149:sc= -3.09! (180deg=-3.51!) USER MOD Single : A 46 THR OG1 : rot -140:sc= -0.307 USER MOD Single : A 53 SER OG : rot 76:sc= 0.273 USER MOD Single : A 79 CYS SG : rot -39:sc= -0.169 USER MOD Single : A 81 CYS SG : rot 180:sc= 0.00449 USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 GLN : amide:sc= -2.39! C(o=-2.4!,f=-7.3!) USER MOD Single : A 93 MET CE :methyl -110:sc= -0.55 (180deg=-1.24) USER MOD Single : A 100 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 101 SER OG : rot 180:sc= 0 USER MOD Single : A 102 THR OG1 : rot 124:sc= 0.297 USER MOD Single : A 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 109 TYR OH : rot 180:sc= 0 USER MOD Single : A 111 SER OG : rot 180:sc= 0 USER MOD Single : A 116 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.48) USER MOD Single : A 118 HIS : no HD1:sc=-0.00993 K(o=-0.0099,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 567 N THR A 40 7.225 0.780 -11.837 1.00 0.00 N ATOM 568 CA THR A 40 5.959 0.021 -11.934 1.00 0.00 C ATOM 569 C THR A 40 5.502 -0.509 -10.549 1.00 0.00 C ATOM 570 O THR A 40 6.152 -1.375 -9.959 1.00 0.00 O ATOM 571 CB THR A 40 6.168 -1.194 -12.906 1.00 0.00 C ATOM 572 OG1 THR A 40 7.281 -1.982 -12.458 1.00 0.00 O ATOM 573 CG2 THR A 40 6.452 -0.748 -14.341 1.00 0.00 C ATOM 0 HA THR A 40 5.186 0.691 -12.311 1.00 0.00 H new ATOM 0 HB THR A 40 5.243 -1.771 -12.898 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.870 -1.430 -11.902 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.589 -1.625 -14.974 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.613 -0.160 -14.712 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.357 -0.141 -14.361 1.00 0.00 H new ATOM 581 N VAL A 41 4.395 0.039 -10.009 1.00 0.00 N ATOM 582 CA VAL A 41 3.773 -0.481 -8.764 1.00 0.00 C ATOM 583 C VAL A 41 2.255 -0.722 -8.974 1.00 0.00 C ATOM 584 O VAL A 41 1.517 0.190 -9.362 1.00 0.00 O ATOM 585 CB VAL A 41 3.960 0.477 -7.518 1.00 0.00 C ATOM 586 CG1 VAL A 41 3.400 -0.188 -6.224 1.00 0.00 C ATOM 587 CG2 VAL A 41 5.436 0.915 -7.319 1.00 0.00 C ATOM 0 H VAL A 41 3.910 0.841 -10.411 1.00 0.00 H new ATOM 0 HA VAL A 41 4.289 -1.416 -8.546 1.00 0.00 H new ATOM 0 HB VAL A 41 3.389 1.382 -7.724 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.538 0.487 -5.379 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.338 -0.396 -6.352 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.932 -1.120 -6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.507 1.571 -6.451 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.059 0.034 -7.161 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.780 1.448 -8.205 1.00 0.00 H new ATOM 597 N CYS A 42 1.809 -1.966 -8.723 1.00 0.00 N ATOM 598 CA CYS A 42 0.373 -2.307 -8.601 1.00 0.00 C ATOM 599 C CYS A 42 0.120 -2.885 -7.194 1.00 0.00 C ATOM 600 O CYS A 42 0.527 -4.005 -6.896 1.00 0.00 O ATOM 601 CB CYS A 42 -0.038 -3.317 -9.693 1.00 0.00 C ATOM 602 SG CYS A 42 0.153 -2.686 -11.375 1.00 0.00 S ATOM 0 H CYS A 42 2.430 -2.765 -8.598 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.232 -1.411 -8.738 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.561 -4.221 -9.583 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.078 -3.603 -9.538 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.212 -3.599 -12.225 1.00 0.00 H new ATOM 608 N ALA A 43 -0.568 -2.112 -6.346 1.00 0.00 N ATOM 609 CA ALA A 43 -0.794 -2.448 -4.922 1.00 0.00 C ATOM 610 C ALA A 43 -2.237 -2.089 -4.552 1.00 0.00 C ATOM 611 O ALA A 43 -2.791 -1.134 -5.100 1.00 0.00 O ATOM 612 CB ALA A 43 0.198 -1.687 -4.032 1.00 0.00 C ATOM 0 H ALA A 43 -0.990 -1.226 -6.624 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.635 -3.515 -4.765 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.021 -1.943 -2.988 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.217 -1.962 -4.305 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.062 -0.614 -4.170 1.00 0.00 H new ATOM 618 N GLU A 44 -2.849 -2.839 -3.632 1.00 0.00 N ATOM 619 CA GLU A 44 -4.282 -2.673 -3.329 1.00 0.00 C ATOM 620 C GLU A 44 -4.498 -2.106 -1.911 1.00 0.00 C ATOM 621 O GLU A 44 -4.094 -2.722 -0.918 1.00 0.00 O ATOM 622 CB GLU A 44 -5.032 -4.018 -3.503 1.00 0.00 C ATOM 623 CG GLU A 44 -6.529 -3.836 -3.744 1.00 0.00 C ATOM 624 CD GLU A 44 -7.298 -5.166 -3.874 1.00 0.00 C ATOM 625 OE1 GLU A 44 -7.535 -5.824 -2.835 1.00 0.00 O ATOM 626 OE2 GLU A 44 -7.656 -5.571 -5.004 1.00 0.00 O ATOM 0 H GLU A 44 -2.383 -3.563 -3.085 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.692 -1.952 -4.037 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.598 -4.565 -4.340 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.884 -4.629 -2.612 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.954 -3.259 -2.922 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.674 -3.251 -4.652 1.00 0.00 H new ATOM 633 N MET A 45 -5.125 -0.916 -1.835 1.00 0.00 N ATOM 634 CA MET A 45 -5.442 -0.243 -0.562 1.00 0.00 C ATOM 635 C MET A 45 -6.931 -0.430 -0.204 1.00 0.00 C ATOM 636 O MET A 45 -7.811 -0.159 -1.020 1.00 0.00 O ATOM 637 CB MET A 45 -5.100 1.263 -0.653 1.00 0.00 C ATOM 638 CG MET A 45 -3.693 1.545 -1.186 1.00 0.00 C ATOM 639 SD MET A 45 -2.403 0.839 -0.146 1.00 0.00 S ATOM 640 CE MET A 45 -2.724 1.660 1.411 1.00 0.00 C ATOM 0 H MET A 45 -5.426 -0.394 -2.658 1.00 0.00 H new ATOM 0 HA MET A 45 -4.838 -0.695 0.225 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.828 1.753 -1.299 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.200 1.709 0.336 1.00 0.00 H new ATOM 0 HG2 MET A 45 -3.603 1.141 -2.194 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.546 2.622 -1.260 1.00 0.00 H new ATOM 0 HE1 MET A 45 -2.442 1.003 2.234 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.141 2.579 1.465 1.00 0.00 H new ATOM 0 HE3 MET A 45 -3.785 1.899 1.485 1.00 0.00 H new ATOM 650 N THR A 46 -7.184 -0.861 1.031 1.00 0.00 N ATOM 651 CA THR A 46 -8.536 -1.123 1.557 1.00 0.00 C ATOM 652 C THR A 46 -9.158 0.175 2.113 1.00 0.00 C ATOM 653 O THR A 46 -8.439 1.046 2.618 1.00 0.00 O ATOM 654 CB THR A 46 -8.483 -2.221 2.670 1.00 0.00 C ATOM 655 OG1 THR A 46 -7.857 -3.402 2.142 1.00 0.00 O ATOM 656 CG2 THR A 46 -9.874 -2.588 3.224 1.00 0.00 C ATOM 0 H THR A 46 -6.446 -1.043 1.711 1.00 0.00 H new ATOM 0 HA THR A 46 -9.161 -1.485 0.741 1.00 0.00 H new ATOM 0 HB THR A 46 -7.907 -1.809 3.498 1.00 0.00 H new ATOM 0 HG1 THR A 46 -8.326 -4.196 2.473 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.769 -3.354 3.992 1.00 0.00 H new ATOM 0 HG22 THR A 46 -10.339 -1.702 3.657 1.00 0.00 H new ATOM 0 HG23 THR A 46 -10.499 -2.968 2.416 1.00 0.00 H new ATOM 664 N GLU A 47 -10.499 0.245 2.053 1.00 0.00 N ATOM 665 CA GLU A 47 -11.319 1.440 2.381 1.00 0.00 C ATOM 666 C GLU A 47 -10.948 2.123 3.718 1.00 0.00 C ATOM 667 O GLU A 47 -11.113 3.337 3.853 1.00 0.00 O ATOM 668 CB GLU A 47 -12.814 1.025 2.392 1.00 0.00 C ATOM 669 CG GLU A 47 -13.798 2.196 2.266 1.00 0.00 C ATOM 670 CD GLU A 47 -15.260 1.726 2.252 1.00 0.00 C ATOM 671 OE1 GLU A 47 -15.785 1.405 1.158 1.00 0.00 O ATOM 672 OE2 GLU A 47 -15.886 1.645 3.332 1.00 0.00 O ATOM 0 H GLU A 47 -11.068 -0.552 1.766 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.116 2.185 1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -12.991 0.328 1.573 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.023 0.489 3.318 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.648 2.886 3.097 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.587 2.749 1.351 1.00 0.00 H new ATOM 679 N GLU A 48 -10.455 1.325 4.679 1.00 0.00 N ATOM 680 CA GLU A 48 -10.000 1.804 6.008 1.00 0.00 C ATOM 681 C GLU A 48 -9.058 3.033 5.897 1.00 0.00 C ATOM 682 O GLU A 48 -9.331 4.089 6.472 1.00 0.00 O ATOM 683 CB GLU A 48 -9.253 0.654 6.745 1.00 0.00 C ATOM 684 CG GLU A 48 -10.049 -0.662 6.894 1.00 0.00 C ATOM 685 CD GLU A 48 -11.306 -0.520 7.769 1.00 0.00 C ATOM 686 OE1 GLU A 48 -12.381 -0.173 7.238 1.00 0.00 O ATOM 687 OE2 GLU A 48 -11.226 -0.757 8.994 1.00 0.00 O ATOM 0 H GLU A 48 -10.357 0.317 4.560 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.884 2.110 6.567 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.328 0.441 6.208 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.972 1.004 7.738 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -10.342 -1.015 5.905 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -9.400 -1.424 7.325 1.00 0.00 H new ATOM 694 N PHE A 49 -7.972 2.878 5.116 1.00 0.00 N ATOM 695 CA PHE A 49 -6.945 3.929 4.962 1.00 0.00 C ATOM 696 C PHE A 49 -7.430 5.097 4.070 1.00 0.00 C ATOM 697 O PHE A 49 -7.044 6.247 4.300 1.00 0.00 O ATOM 698 CB PHE A 49 -5.627 3.330 4.409 1.00 0.00 C ATOM 699 CG PHE A 49 -4.516 4.363 4.210 1.00 0.00 C ATOM 700 CD1 PHE A 49 -3.990 5.063 5.299 1.00 0.00 C ATOM 701 CD2 PHE A 49 -4.026 4.667 2.937 1.00 0.00 C ATOM 702 CE1 PHE A 49 -3.006 6.020 5.124 1.00 0.00 C ATOM 703 CE2 PHE A 49 -3.044 5.626 2.765 1.00 0.00 C ATOM 704 CZ PHE A 49 -2.535 6.303 3.856 1.00 0.00 C ATOM 0 H PHE A 49 -7.782 2.032 4.579 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.756 4.340 5.954 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.274 2.558 5.093 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.832 2.842 3.456 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.357 4.854 6.293 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -4.419 4.146 2.076 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.606 6.546 5.978 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.674 5.846 1.774 1.00 0.00 H new ATOM 0 HZ PHE A 49 -1.770 7.053 3.718 1.00 0.00 H new ATOM 714 N LEU A 50 -8.260 4.809 3.052 1.00 0.00 N ATOM 715 CA LEU A 50 -8.713 5.850 2.099 1.00 0.00 C ATOM 716 C LEU A 50 -9.746 6.798 2.752 1.00 0.00 C ATOM 717 O LEU A 50 -9.750 8.003 2.475 1.00 0.00 O ATOM 718 CB LEU A 50 -9.273 5.221 0.794 1.00 0.00 C ATOM 719 CG LEU A 50 -8.234 4.530 -0.137 1.00 0.00 C ATOM 720 CD1 LEU A 50 -7.752 3.200 0.441 1.00 0.00 C ATOM 721 CD2 LEU A 50 -8.799 4.352 -1.557 1.00 0.00 C ATOM 0 H LEU A 50 -8.630 3.877 2.865 1.00 0.00 H new ATOM 0 HA LEU A 50 -7.842 6.446 1.828 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -10.031 4.487 1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.776 6.003 0.225 1.00 0.00 H new ATOM 0 HG LEU A 50 -7.365 5.185 -0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.028 2.749 -0.238 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.282 3.373 1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -8.601 2.528 0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -8.053 3.867 -2.187 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.697 3.735 -1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -9.048 5.328 -1.975 1.00 0.00 H new ATOM 733 N LEU A 51 -10.607 6.249 3.634 1.00 0.00 N ATOM 734 CA LEU A 51 -11.552 7.051 4.443 1.00 0.00 C ATOM 735 C LEU A 51 -10.816 7.793 5.579 1.00 0.00 C ATOM 736 O LEU A 51 -11.209 8.901 5.941 1.00 0.00 O ATOM 737 CB LEU A 51 -12.703 6.178 5.019 1.00 0.00 C ATOM 738 CG LEU A 51 -13.680 5.547 3.975 1.00 0.00 C ATOM 739 CD1 LEU A 51 -14.883 4.880 4.674 1.00 0.00 C ATOM 740 CD2 LEU A 51 -14.146 6.584 2.928 1.00 0.00 C ATOM 0 H LEU A 51 -10.668 5.245 3.806 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.998 7.791 3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -12.261 5.372 5.605 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -13.286 6.790 5.707 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.130 4.773 3.440 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -15.547 4.449 3.924 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -14.527 4.093 5.339 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -15.427 5.626 5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.824 6.107 2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.663 7.401 3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -13.280 6.976 2.394 1.00 0.00 H new ATOM 752 N PHE A 52 -9.749 7.169 6.134 1.00 0.00 N ATOM 753 CA PHE A 52 -8.837 7.835 7.104 1.00 0.00 C ATOM 754 C PHE A 52 -8.208 9.097 6.481 1.00 0.00 C ATOM 755 O PHE A 52 -8.296 10.177 7.053 1.00 0.00 O ATOM 756 CB PHE A 52 -7.729 6.846 7.574 1.00 0.00 C ATOM 757 CG PHE A 52 -6.585 7.478 8.385 1.00 0.00 C ATOM 758 CD1 PHE A 52 -6.831 8.118 9.601 1.00 0.00 C ATOM 759 CD2 PHE A 52 -5.262 7.438 7.920 1.00 0.00 C ATOM 760 CE1 PHE A 52 -5.801 8.699 10.321 1.00 0.00 C ATOM 761 CE2 PHE A 52 -4.235 8.016 8.646 1.00 0.00 C ATOM 762 CZ PHE A 52 -4.503 8.649 9.841 1.00 0.00 C ATOM 0 H PHE A 52 -9.496 6.203 5.928 1.00 0.00 H new ATOM 0 HA PHE A 52 -9.421 8.139 7.973 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -8.193 6.067 8.178 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -7.304 6.358 6.697 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -7.839 8.161 9.986 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.042 6.949 6.982 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.010 9.192 11.259 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.222 7.971 8.276 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.701 9.106 10.402 1.00 0.00 H new ATOM 772 N SER A 53 -7.615 8.937 5.289 1.00 0.00 N ATOM 773 CA SER A 53 -6.956 10.032 4.549 1.00 0.00 C ATOM 774 C SER A 53 -7.959 11.140 4.152 1.00 0.00 C ATOM 775 O SER A 53 -7.684 12.326 4.336 1.00 0.00 O ATOM 776 CB SER A 53 -6.247 9.477 3.295 1.00 0.00 C ATOM 777 OG SER A 53 -5.196 8.584 3.646 1.00 0.00 O ATOM 0 H SER A 53 -7.577 8.040 4.805 1.00 0.00 H new ATOM 0 HA SER A 53 -6.215 10.480 5.211 1.00 0.00 H new ATOM 0 HB2 SER A 53 -6.971 8.960 2.665 1.00 0.00 H new ATOM 0 HB3 SER A 53 -5.845 10.302 2.707 1.00 0.00 H new ATOM 0 HG SER A 53 -5.576 7.724 3.923 1.00 0.00 H new ATOM 1109 N ALA A 74 -11.280 2.470 -3.161 1.00 0.00 N ATOM 1110 CA ALA A 74 -11.118 1.384 -2.171 1.00 0.00 C ATOM 1111 C ALA A 74 -11.184 -0.026 -2.814 1.00 0.00 C ATOM 1112 O ALA A 74 -12.236 -0.452 -3.296 1.00 0.00 O ATOM 1113 CB ALA A 74 -12.163 1.548 -1.070 1.00 0.00 C ATOM 0 HA ALA A 74 -10.121 1.464 -1.738 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -12.048 0.749 -0.337 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -12.027 2.512 -0.580 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -13.161 1.500 -1.506 1.00 0.00 H new ATOM 1119 N GLY A 75 -10.029 -0.718 -2.821 1.00 0.00 N ATOM 1120 CA GLY A 75 -9.890 -2.055 -3.420 1.00 0.00 C ATOM 1121 C GLY A 75 -9.350 -2.027 -4.859 1.00 0.00 C ATOM 1122 O GLY A 75 -9.526 -2.999 -5.604 1.00 0.00 O ATOM 0 H GLY A 75 -9.165 -0.363 -2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.222 -2.654 -2.801 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -10.861 -2.550 -3.414 1.00 0.00 H new ATOM 1126 N ASP A 76 -8.679 -0.918 -5.242 1.00 0.00 N ATOM 1127 CA ASP A 76 -8.065 -0.752 -6.585 1.00 0.00 C ATOM 1128 C ASP A 76 -6.559 -1.127 -6.552 1.00 0.00 C ATOM 1129 O ASP A 76 -5.834 -0.696 -5.646 1.00 0.00 O ATOM 1130 CB ASP A 76 -8.231 0.724 -7.058 1.00 0.00 C ATOM 1131 CG ASP A 76 -8.080 0.957 -8.573 1.00 0.00 C ATOM 1132 OD1 ASP A 76 -8.094 -0.011 -9.361 1.00 0.00 O ATOM 1133 OD2 ASP A 76 -8.006 2.143 -8.981 1.00 0.00 O ATOM 0 H ASP A 76 -8.546 -0.112 -4.632 1.00 0.00 H new ATOM 0 HA ASP A 76 -8.571 -1.419 -7.283 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -9.215 1.077 -6.750 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -7.495 1.338 -6.539 1.00 0.00 H new ATOM 1138 N ARG A 77 -6.092 -1.919 -7.544 1.00 0.00 N ATOM 1139 CA ARG A 77 -4.648 -2.230 -7.719 1.00 0.00 C ATOM 1140 C ARG A 77 -4.164 -1.932 -9.169 1.00 0.00 C ATOM 1141 O ARG A 77 -4.180 -2.792 -10.051 1.00 0.00 O ATOM 1142 CB ARG A 77 -4.274 -3.688 -7.246 1.00 0.00 C ATOM 1143 CG ARG A 77 -5.351 -4.801 -7.391 1.00 0.00 C ATOM 1144 CD ARG A 77 -5.837 -5.055 -8.829 1.00 0.00 C ATOM 1145 NE ARG A 77 -6.450 -6.388 -8.999 1.00 0.00 N ATOM 1146 CZ ARG A 77 -7.708 -6.694 -8.789 1.00 0.00 C ATOM 1147 NH1 ARG A 77 -8.553 -5.828 -8.342 1.00 0.00 N ATOM 1148 NH2 ARG A 77 -8.111 -7.884 -9.048 1.00 0.00 N ATOM 0 H ARG A 77 -6.695 -2.358 -8.240 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.103 -1.556 -7.058 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -3.391 -4.003 -7.802 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -3.987 -3.635 -6.196 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -4.947 -5.731 -6.991 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -6.210 -4.536 -6.775 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -6.562 -4.289 -9.103 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -4.995 -4.957 -9.515 1.00 0.00 H new ATOM 0 HE ARG A 77 -5.837 -7.142 -9.309 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -8.249 -4.875 -8.142 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -9.525 -6.096 -8.189 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -7.456 -8.576 -9.412 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -9.086 -8.138 -8.890 1.00 0.00 H new ATOM 1162 N TRP A 78 -3.694 -0.693 -9.362 1.00 0.00 N ATOM 1163 CA TRP A 78 -3.159 -0.191 -10.646 1.00 0.00 C ATOM 1164 C TRP A 78 -2.583 1.218 -10.425 1.00 0.00 C ATOM 1165 O TRP A 78 -3.306 2.110 -9.971 1.00 0.00 O ATOM 1166 CB TRP A 78 -4.246 -0.157 -11.770 1.00 0.00 C ATOM 1167 CG TRP A 78 -3.800 0.572 -13.032 1.00 0.00 C ATOM 1168 CD1 TRP A 78 -2.921 0.127 -13.985 1.00 0.00 C ATOM 1169 CD2 TRP A 78 -4.195 1.894 -13.440 1.00 0.00 C ATOM 1170 NE1 TRP A 78 -2.747 1.088 -14.948 1.00 0.00 N ATOM 1171 CE2 TRP A 78 -3.519 2.179 -14.635 1.00 0.00 C ATOM 1172 CE3 TRP A 78 -5.057 2.859 -12.903 1.00 0.00 C ATOM 1173 CZ2 TRP A 78 -3.672 3.390 -15.305 1.00 0.00 C ATOM 1174 CZ3 TRP A 78 -5.210 4.063 -13.569 1.00 0.00 C ATOM 1175 CH2 TRP A 78 -4.517 4.319 -14.760 1.00 0.00 C ATOM 0 H TRP A 78 -3.672 0.006 -8.620 1.00 0.00 H new ATOM 0 HA TRP A 78 -2.379 -0.875 -10.981 1.00 0.00 H new ATOM 0 HB2 TRP A 78 -4.520 -1.180 -12.029 1.00 0.00 H new ATOM 0 HB3 TRP A 78 -5.143 0.324 -11.381 1.00 0.00 H new ATOM 0 HD1 TRP A 78 -2.437 -0.838 -13.979 1.00 0.00 H new ATOM 0 HE1 TRP A 78 -2.142 1.005 -15.765 1.00 0.00 H new ATOM 0 HE3 TRP A 78 -5.593 2.667 -11.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 -3.142 3.590 -16.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 -5.872 4.815 -13.165 1.00 0.00 H new ATOM 0 HH2 TRP A 78 -4.652 5.268 -15.258 1.00 0.00 H new ATOM 1186 N CYS A 79 -1.277 1.393 -10.723 1.00 0.00 N ATOM 1187 CA CYS A 79 -0.567 2.699 -10.617 1.00 0.00 C ATOM 1188 C CYS A 79 -0.615 3.284 -9.176 1.00 0.00 C ATOM 1189 O CYS A 79 -0.429 4.488 -8.975 1.00 0.00 O ATOM 1190 CB CYS A 79 -1.132 3.710 -11.663 1.00 0.00 C ATOM 1191 SG CYS A 79 -0.202 5.262 -11.806 1.00 0.00 S ATOM 0 H CYS A 79 -0.678 0.633 -11.046 1.00 0.00 H new ATOM 0 HA CYS A 79 0.485 2.521 -10.841 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -1.154 3.226 -12.639 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -2.163 3.944 -11.400 1.00 0.00 H new ATOM 0 HG CYS A 79 0.182 5.648 -10.626 1.00 0.00 H new ATOM 1197 N LEU A 80 -0.852 2.400 -8.177 1.00 0.00 N ATOM 1198 CA LEU A 80 -0.839 2.783 -6.754 1.00 0.00 C ATOM 1199 C LEU A 80 0.609 3.122 -6.354 1.00 0.00 C ATOM 1200 O LEU A 80 1.466 2.242 -6.362 1.00 0.00 O ATOM 1201 CB LEU A 80 -1.433 1.643 -5.838 1.00 0.00 C ATOM 1202 CG LEU A 80 -1.684 1.982 -4.309 1.00 0.00 C ATOM 1203 CD1 LEU A 80 -0.409 1.881 -3.417 1.00 0.00 C ATOM 1204 CD2 LEU A 80 -2.369 3.361 -4.158 1.00 0.00 C ATOM 0 H LEU A 80 -1.055 1.413 -8.337 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.475 3.656 -6.610 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -2.381 1.325 -6.271 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.758 0.788 -5.886 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.357 1.209 -3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.665 2.128 -2.387 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.015 0.866 -3.460 1.00 0.00 H new ATOM 0 HD13 LEU A 80 0.345 2.579 -3.780 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -2.531 3.573 -3.101 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -1.732 4.133 -4.589 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.327 3.350 -4.677 1.00 0.00 H new ATOM 1216 N CYS A 81 0.872 4.403 -6.043 1.00 0.00 N ATOM 1217 CA CYS A 81 2.188 4.858 -5.564 1.00 0.00 C ATOM 1218 C CYS A 81 2.560 4.117 -4.260 1.00 0.00 C ATOM 1219 O CYS A 81 1.866 4.258 -3.252 1.00 0.00 O ATOM 1220 CB CYS A 81 2.170 6.386 -5.336 1.00 0.00 C ATOM 1221 SG CYS A 81 1.707 7.351 -6.797 1.00 0.00 S ATOM 0 H CYS A 81 0.181 5.149 -6.116 1.00 0.00 H new ATOM 0 HA CYS A 81 2.941 4.631 -6.319 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.473 6.613 -4.529 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.158 6.704 -5.003 1.00 0.00 H new ATOM 0 HG CYS A 81 1.719 8.617 -6.503 1.00 0.00 H new ATOM 1227 N ALA A 82 3.636 3.299 -4.305 1.00 0.00 N ATOM 1228 CA ALA A 82 4.069 2.457 -3.161 1.00 0.00 C ATOM 1229 C ALA A 82 4.332 3.275 -1.871 1.00 0.00 C ATOM 1230 O ALA A 82 4.253 2.734 -0.778 1.00 0.00 O ATOM 1231 CB ALA A 82 5.307 1.640 -3.540 1.00 0.00 C ATOM 0 H ALA A 82 4.228 3.202 -5.130 1.00 0.00 H new ATOM 0 HA ALA A 82 3.243 1.782 -2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.613 1.028 -2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 82 5.072 0.995 -4.387 1.00 0.00 H new ATOM 0 HB3 ALA A 82 6.119 2.315 -3.812 1.00 0.00 H new ATOM 1237 N SER A 83 4.657 4.577 -2.029 1.00 0.00 N ATOM 1238 CA SER A 83 4.816 5.529 -0.898 1.00 0.00 C ATOM 1239 C SER A 83 3.502 5.705 -0.076 1.00 0.00 C ATOM 1240 O SER A 83 3.552 5.920 1.135 1.00 0.00 O ATOM 1241 CB SER A 83 5.290 6.900 -1.433 1.00 0.00 C ATOM 1242 OG SER A 83 5.484 7.835 -0.390 1.00 0.00 O ATOM 0 H SER A 83 4.817 5.001 -2.943 1.00 0.00 H new ATOM 0 HA SER A 83 5.564 5.111 -0.224 1.00 0.00 H new ATOM 0 HB2 SER A 83 6.222 6.772 -1.984 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.554 7.289 -2.137 1.00 0.00 H new ATOM 0 HG SER A 83 5.785 8.688 -0.767 1.00 0.00 H new ATOM 1248 N ARG A 84 2.334 5.623 -0.757 1.00 0.00 N ATOM 1249 CA ARG A 84 0.988 5.723 -0.116 1.00 0.00 C ATOM 1250 C ARG A 84 0.654 4.467 0.737 1.00 0.00 C ATOM 1251 O ARG A 84 0.057 4.573 1.817 1.00 0.00 O ATOM 1252 CB ARG A 84 -0.107 5.944 -1.200 1.00 0.00 C ATOM 1253 CG ARG A 84 -1.557 6.016 -0.656 1.00 0.00 C ATOM 1254 CD ARG A 84 -2.605 6.295 -1.751 1.00 0.00 C ATOM 1255 NE ARG A 84 -2.433 7.627 -2.353 1.00 0.00 N ATOM 1256 CZ ARG A 84 -2.718 7.962 -3.596 1.00 0.00 C ATOM 1257 NH1 ARG A 84 -3.147 7.086 -4.458 1.00 0.00 N ATOM 1258 NH2 ARG A 84 -2.544 9.182 -3.966 1.00 0.00 N ATOM 0 H ARG A 84 2.292 5.486 -1.767 1.00 0.00 H new ATOM 0 HA ARG A 84 1.008 6.579 0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 84 0.112 6.869 -1.734 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -0.047 5.134 -1.927 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -1.800 5.075 -0.162 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -1.615 6.798 0.101 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -2.529 5.534 -2.528 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -3.605 6.217 -1.324 1.00 0.00 H new ATOM 0 HE ARG A 84 -2.058 8.360 -1.752 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -3.270 6.113 -4.178 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -3.360 7.373 -5.413 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -2.191 9.871 -3.302 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -2.759 9.460 -4.924 1.00 0.00 H new ATOM 1272 N TRP A 85 1.013 3.277 0.231 1.00 0.00 N ATOM 1273 CA TRP A 85 0.884 2.017 1.001 1.00 0.00 C ATOM 1274 C TRP A 85 1.896 1.981 2.189 1.00 0.00 C ATOM 1275 O TRP A 85 1.510 1.707 3.334 1.00 0.00 O ATOM 1276 CB TRP A 85 1.001 0.776 0.057 1.00 0.00 C ATOM 1277 CG TRP A 85 1.496 -0.481 0.740 1.00 0.00 C ATOM 1278 CD1 TRP A 85 2.622 -1.152 0.428 1.00 0.00 C ATOM 1279 CD2 TRP A 85 0.922 -1.167 1.874 1.00 0.00 C ATOM 1280 NE1 TRP A 85 2.827 -2.166 1.321 1.00 0.00 N ATOM 1281 CE2 TRP A 85 1.792 -2.211 2.200 1.00 0.00 C ATOM 1282 CE3 TRP A 85 -0.229 -0.991 2.652 1.00 0.00 C ATOM 1283 CZ2 TRP A 85 1.564 -3.074 3.264 1.00 0.00 C ATOM 1284 CZ3 TRP A 85 -0.458 -1.855 3.698 1.00 0.00 C ATOM 1285 CH2 TRP A 85 0.436 -2.886 3.999 1.00 0.00 C ATOM 0 H TRP A 85 1.395 3.155 -0.707 1.00 0.00 H new ATOM 0 HA TRP A 85 -0.110 1.976 1.446 1.00 0.00 H new ATOM 0 HB2 TRP A 85 0.024 0.576 -0.383 1.00 0.00 H new ATOM 0 HB3 TRP A 85 1.676 1.020 -0.763 1.00 0.00 H new ATOM 0 HD1 TRP A 85 3.268 -0.922 -0.406 1.00 0.00 H new ATOM 0 HE1 TRP A 85 3.632 -2.792 1.327 1.00 0.00 H new ATOM 0 HE3 TRP A 85 -0.923 -0.193 2.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 85 2.259 -3.867 3.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 85 -1.347 -1.734 4.299 1.00 0.00 H new ATOM 0 HH2 TRP A 85 0.227 -3.544 4.829 1.00 0.00 H new ATOM 1296 N GLN A 86 3.185 2.234 1.883 1.00 0.00 N ATOM 1297 CA GLN A 86 4.270 2.381 2.891 1.00 0.00 C ATOM 1298 C GLN A 86 3.856 3.354 4.047 1.00 0.00 C ATOM 1299 O GLN A 86 4.154 3.130 5.226 1.00 0.00 O ATOM 1300 CB GLN A 86 5.554 2.886 2.167 1.00 0.00 C ATOM 1301 CG GLN A 86 6.863 2.908 2.993 1.00 0.00 C ATOM 1302 CD GLN A 86 7.079 1.680 3.878 1.00 0.00 C ATOM 1303 OE1 GLN A 86 7.665 0.698 3.476 1.00 0.00 O ATOM 1304 NE2 GLN A 86 6.607 1.727 5.095 1.00 0.00 N ATOM 0 H GLN A 86 3.511 2.344 0.923 1.00 0.00 H new ATOM 0 HA GLN A 86 4.464 1.413 3.353 1.00 0.00 H new ATOM 0 HB2 GLN A 86 5.717 2.260 1.290 1.00 0.00 H new ATOM 0 HB3 GLN A 86 5.364 3.897 1.806 1.00 0.00 H new ATOM 0 HG2 GLN A 86 7.707 3.000 2.309 1.00 0.00 H new ATOM 0 HG3 GLN A 86 6.865 3.798 3.622 1.00 0.00 H new ATOM 0 HE21 GLN A 86 6.116 2.560 5.420 1.00 0.00 H new ATOM 0 HE22 GLN A 86 6.729 0.931 5.721 1.00 0.00 H new ATOM 1313 N GLU A 87 3.118 4.417 3.665 1.00 0.00 N ATOM 1314 CA GLU A 87 2.509 5.401 4.597 1.00 0.00 C ATOM 1315 C GLU A 87 1.523 4.740 5.593 1.00 0.00 C ATOM 1316 O GLU A 87 1.560 5.032 6.793 1.00 0.00 O ATOM 1317 CB GLU A 87 1.774 6.495 3.769 1.00 0.00 C ATOM 1318 CG GLU A 87 1.016 7.569 4.578 1.00 0.00 C ATOM 1319 CD GLU A 87 1.925 8.471 5.428 1.00 0.00 C ATOM 1320 OE1 GLU A 87 2.779 9.180 4.848 1.00 0.00 O ATOM 1321 OE2 GLU A 87 1.771 8.507 6.670 1.00 0.00 O ATOM 0 H GLU A 87 2.923 4.623 2.685 1.00 0.00 H new ATOM 0 HA GLU A 87 3.310 5.844 5.189 1.00 0.00 H new ATOM 0 HB2 GLU A 87 2.507 6.996 3.137 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.064 6.002 3.105 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.445 8.192 3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.297 7.076 5.232 1.00 0.00 H new ATOM 1328 N ALA A 88 0.668 3.834 5.087 1.00 0.00 N ATOM 1329 CA ALA A 88 -0.419 3.221 5.876 1.00 0.00 C ATOM 1330 C ALA A 88 0.119 2.246 6.936 1.00 0.00 C ATOM 1331 O ALA A 88 -0.433 2.156 8.045 1.00 0.00 O ATOM 1332 CB ALA A 88 -1.403 2.509 4.947 1.00 0.00 C ATOM 0 H ALA A 88 0.709 3.506 4.122 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.936 4.021 6.405 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -2.201 2.060 5.538 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.830 3.229 4.248 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.881 1.730 4.392 1.00 0.00 H new ATOM 1338 N PHE A 89 1.194 1.515 6.581 1.00 0.00 N ATOM 1339 CA PHE A 89 1.858 0.578 7.505 1.00 0.00 C ATOM 1340 C PHE A 89 2.515 1.331 8.681 1.00 0.00 C ATOM 1341 O PHE A 89 2.271 1.008 9.846 1.00 0.00 O ATOM 1342 CB PHE A 89 2.894 -0.300 6.762 1.00 0.00 C ATOM 1343 CG PHE A 89 3.505 -1.400 7.642 1.00 0.00 C ATOM 1344 CD1 PHE A 89 2.852 -2.621 7.815 1.00 0.00 C ATOM 1345 CD2 PHE A 89 4.717 -1.206 8.322 1.00 0.00 C ATOM 1346 CE1 PHE A 89 3.384 -3.605 8.626 1.00 0.00 C ATOM 1347 CE2 PHE A 89 5.247 -2.192 9.135 1.00 0.00 C ATOM 1348 CZ PHE A 89 4.580 -3.391 9.287 1.00 0.00 C ATOM 0 H PHE A 89 1.622 1.557 5.656 1.00 0.00 H new ATOM 0 HA PHE A 89 1.093 -0.082 7.914 1.00 0.00 H new ATOM 0 HB2 PHE A 89 2.415 -0.761 5.898 1.00 0.00 H new ATOM 0 HB3 PHE A 89 3.693 0.337 6.382 1.00 0.00 H new ATOM 0 HD1 PHE A 89 1.916 -2.800 7.307 1.00 0.00 H new ATOM 0 HD2 PHE A 89 5.245 -0.271 8.209 1.00 0.00 H new ATOM 0 HE1 PHE A 89 2.864 -4.544 8.744 1.00 0.00 H new ATOM 0 HE2 PHE A 89 6.181 -2.024 9.650 1.00 0.00 H new ATOM 0 HZ PHE A 89 4.992 -4.162 9.922 1.00 0.00 H new ATOM 1358 N GLU A 90 3.341 2.342 8.360 1.00 0.00 N ATOM 1359 CA GLU A 90 4.050 3.163 9.377 1.00 0.00 C ATOM 1360 C GLU A 90 3.076 4.047 10.211 1.00 0.00 C ATOM 1361 O GLU A 90 3.406 4.455 11.328 1.00 0.00 O ATOM 1362 CB GLU A 90 5.136 4.025 8.692 1.00 0.00 C ATOM 1363 CG GLU A 90 6.252 3.213 8.002 1.00 0.00 C ATOM 1364 CD GLU A 90 7.333 4.100 7.353 1.00 0.00 C ATOM 1365 OE1 GLU A 90 7.179 4.484 6.172 1.00 0.00 O ATOM 1366 OE2 GLU A 90 8.335 4.428 8.025 1.00 0.00 O ATOM 0 H GLU A 90 3.540 2.617 7.398 1.00 0.00 H new ATOM 0 HA GLU A 90 4.526 2.481 10.081 1.00 0.00 H new ATOM 0 HB2 GLU A 90 4.659 4.667 7.951 1.00 0.00 H new ATOM 0 HB3 GLU A 90 5.587 4.679 9.438 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.721 2.556 8.735 1.00 0.00 H new ATOM 0 HG3 GLU A 90 5.809 2.574 7.239 1.00 0.00 H new ATOM 1373 N ALA A 91 1.879 4.332 9.656 1.00 0.00 N ATOM 1374 CA ALA A 91 0.778 5.010 10.392 1.00 0.00 C ATOM 1375 C ALA A 91 0.118 4.062 11.430 1.00 0.00 C ATOM 1376 O ALA A 91 -0.514 4.517 12.390 1.00 0.00 O ATOM 1377 CB ALA A 91 -0.273 5.539 9.401 1.00 0.00 C ATOM 0 H ALA A 91 1.644 4.102 8.690 1.00 0.00 H new ATOM 0 HA ALA A 91 1.206 5.850 10.939 1.00 0.00 H new ATOM 0 HB1 ALA A 91 -1.074 6.033 9.950 1.00 0.00 H new ATOM 0 HB2 ALA A 91 0.194 6.251 8.721 1.00 0.00 H new ATOM 0 HB3 ALA A 91 -0.685 4.708 8.829 1.00 0.00 H new ATOM 1383 N GLY A 92 0.272 2.739 11.210 1.00 0.00 N ATOM 1384 CA GLY A 92 -0.251 1.709 12.126 1.00 0.00 C ATOM 1385 C GLY A 92 -1.538 1.039 11.644 1.00 0.00 C ATOM 1386 O GLY A 92 -2.020 0.096 12.280 1.00 0.00 O ATOM 0 H GLY A 92 0.759 2.359 10.398 1.00 0.00 H new ATOM 0 HA2 GLY A 92 0.512 0.944 12.269 1.00 0.00 H new ATOM 0 HA3 GLY A 92 -0.433 2.163 13.100 1.00 0.00 H new ATOM 1390 N MET A 93 -2.100 1.517 10.518 1.00 0.00 N ATOM 1391 CA MET A 93 -3.341 0.948 9.942 1.00 0.00 C ATOM 1392 C MET A 93 -3.008 -0.322 9.124 1.00 0.00 C ATOM 1393 O MET A 93 -3.323 -1.439 9.546 1.00 0.00 O ATOM 1394 CB MET A 93 -4.067 1.986 9.048 1.00 0.00 C ATOM 1395 CG MET A 93 -4.343 3.341 9.710 1.00 0.00 C ATOM 1396 SD MET A 93 -5.443 4.355 8.714 1.00 0.00 S ATOM 1397 CE MET A 93 -6.985 3.447 8.852 1.00 0.00 C ATOM 0 H MET A 93 -1.716 2.298 9.985 1.00 0.00 H new ATOM 0 HA MET A 93 -4.009 0.682 10.761 1.00 0.00 H new ATOM 0 HB2 MET A 93 -3.468 2.153 8.153 1.00 0.00 H new ATOM 0 HB3 MET A 93 -5.016 1.560 8.721 1.00 0.00 H new ATOM 0 HG2 MET A 93 -4.785 3.182 10.694 1.00 0.00 H new ATOM 0 HG3 MET A 93 -3.402 3.869 9.865 1.00 0.00 H new ATOM 0 HE1 MET A 93 -7.223 2.986 7.893 1.00 0.00 H new ATOM 0 HE2 MET A 93 -6.884 2.673 9.612 1.00 0.00 H new ATOM 0 HE3 MET A 93 -7.786 4.131 9.134 1.00 0.00 H new ATOM 1407 N ALA A 94 -2.340 -0.105 7.970 1.00 0.00 N ATOM 1408 CA ALA A 94 -1.894 -1.160 7.037 1.00 0.00 C ATOM 1409 C ALA A 94 -3.052 -2.063 6.520 1.00 0.00 C ATOM 1410 O ALA A 94 -3.444 -3.021 7.189 1.00 0.00 O ATOM 1411 CB ALA A 94 -0.753 -1.994 7.648 1.00 0.00 C ATOM 0 H ALA A 94 -2.090 0.832 7.655 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.509 -0.645 6.157 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.445 -2.763 6.940 1.00 0.00 H new ATOM 0 HB2 ALA A 94 0.094 -1.345 7.870 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -1.099 -2.466 8.568 1.00 0.00 H new ATOM 1417 N PRO A 95 -3.672 -1.711 5.356 1.00 0.00 N ATOM 1418 CA PRO A 95 -4.533 -2.650 4.575 1.00 0.00 C ATOM 1419 C PRO A 95 -3.837 -3.995 4.184 1.00 0.00 C ATOM 1420 O PRO A 95 -2.607 -4.090 4.193 1.00 0.00 O ATOM 1421 CB PRO A 95 -4.842 -1.822 3.305 1.00 0.00 C ATOM 1422 CG PRO A 95 -4.823 -0.404 3.778 1.00 0.00 C ATOM 1423 CD PRO A 95 -3.680 -0.346 4.763 1.00 0.00 C ATOM 0 HA PRO A 95 -5.400 -2.970 5.153 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -4.097 -1.992 2.528 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -5.811 -2.088 2.882 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -4.668 0.288 2.950 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -5.767 -0.131 4.250 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -2.735 -0.116 4.270 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -3.840 0.421 5.521 1.00 0.00 H new ATOM 1431 N PRO A 96 -4.617 -5.075 3.864 1.00 0.00 N ATOM 1432 CA PRO A 96 -4.064 -6.256 3.152 1.00 0.00 C ATOM 1433 C PRO A 96 -3.639 -5.884 1.700 1.00 0.00 C ATOM 1434 O PRO A 96 -4.482 -5.555 0.858 1.00 0.00 O ATOM 1435 CB PRO A 96 -5.228 -7.288 3.188 1.00 0.00 C ATOM 1436 CG PRO A 96 -6.472 -6.458 3.369 1.00 0.00 C ATOM 1437 CD PRO A 96 -6.058 -5.261 4.205 1.00 0.00 C ATOM 0 HA PRO A 96 -3.158 -6.652 3.611 1.00 0.00 H new ATOM 0 HB2 PRO A 96 -5.270 -7.869 2.267 1.00 0.00 H new ATOM 0 HB3 PRO A 96 -5.103 -7.997 4.006 1.00 0.00 H new ATOM 0 HG2 PRO A 96 -6.873 -6.142 2.406 1.00 0.00 H new ATOM 0 HG3 PRO A 96 -7.254 -7.031 3.868 1.00 0.00 H new ATOM 0 HD2 PRO A 96 -6.646 -4.377 3.958 1.00 0.00 H new ATOM 0 HD3 PRO A 96 -6.197 -5.448 5.270 1.00 0.00 H new ATOM 1445 N VAL A 97 -2.319 -5.887 1.442 1.00 0.00 N ATOM 1446 CA VAL A 97 -1.752 -5.596 0.104 1.00 0.00 C ATOM 1447 C VAL A 97 -1.493 -6.916 -0.667 1.00 0.00 C ATOM 1448 O VAL A 97 -1.394 -7.994 -0.073 1.00 0.00 O ATOM 1449 CB VAL A 97 -0.409 -4.767 0.243 1.00 0.00 C ATOM 1450 CG1 VAL A 97 0.667 -5.565 1.017 1.00 0.00 C ATOM 1451 CG2 VAL A 97 0.148 -4.280 -1.128 1.00 0.00 C ATOM 0 H VAL A 97 -1.613 -6.090 2.150 1.00 0.00 H new ATOM 0 HA VAL A 97 -2.471 -4.999 -0.457 1.00 0.00 H new ATOM 0 HB VAL A 97 -0.661 -3.875 0.817 1.00 0.00 H new ATOM 0 HG11 VAL A 97 1.576 -4.969 1.095 1.00 0.00 H new ATOM 0 HG12 VAL A 97 0.299 -5.798 2.016 1.00 0.00 H new ATOM 0 HG13 VAL A 97 0.885 -6.491 0.486 1.00 0.00 H new ATOM 0 HG21 VAL A 97 1.068 -3.718 -0.968 1.00 0.00 H new ATOM 0 HG22 VAL A 97 0.354 -5.141 -1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 97 -0.588 -3.639 -1.613 1.00 0.00 H new ATOM 1461 N VAL A 98 -1.441 -6.828 -1.993 1.00 0.00 N ATOM 1462 CA VAL A 98 -1.029 -7.950 -2.860 1.00 0.00 C ATOM 1463 C VAL A 98 0.505 -8.190 -2.777 1.00 0.00 C ATOM 1464 O VAL A 98 1.279 -7.261 -2.548 1.00 0.00 O ATOM 1465 CB VAL A 98 -1.442 -7.689 -4.358 1.00 0.00 C ATOM 1466 CG1 VAL A 98 -2.980 -7.638 -4.512 1.00 0.00 C ATOM 1467 CG2 VAL A 98 -0.804 -6.385 -4.897 1.00 0.00 C ATOM 0 H VAL A 98 -1.682 -5.980 -2.506 1.00 0.00 H new ATOM 0 HA VAL A 98 -1.544 -8.841 -2.501 1.00 0.00 H new ATOM 0 HB VAL A 98 -1.065 -8.523 -4.950 1.00 0.00 H new ATOM 0 HG11 VAL A 98 -3.235 -7.457 -5.556 1.00 0.00 H new ATOM 0 HG12 VAL A 98 -3.409 -8.588 -4.193 1.00 0.00 H new ATOM 0 HG13 VAL A 98 -3.381 -6.834 -3.895 1.00 0.00 H new ATOM 0 HG21 VAL A 98 -1.108 -6.232 -5.933 1.00 0.00 H new ATOM 0 HG22 VAL A 98 -1.137 -5.541 -4.293 1.00 0.00 H new ATOM 0 HG23 VAL A 98 0.282 -6.463 -4.845 1.00 0.00 H new ATOM 1477 N LEU A 99 0.931 -9.455 -2.909 1.00 0.00 N ATOM 1478 CA LEU A 99 2.364 -9.802 -3.116 1.00 0.00 C ATOM 1479 C LEU A 99 2.586 -10.209 -4.597 1.00 0.00 C ATOM 1480 O LEU A 99 3.666 -10.010 -5.162 1.00 0.00 O ATOM 1481 CB LEU A 99 2.838 -10.975 -2.190 1.00 0.00 C ATOM 1482 CG LEU A 99 2.314 -10.996 -0.705 1.00 0.00 C ATOM 1483 CD1 LEU A 99 0.905 -11.645 -0.612 1.00 0.00 C ATOM 1484 CD2 LEU A 99 3.316 -11.702 0.242 1.00 0.00 C ATOM 0 H LEU A 99 0.310 -10.263 -2.877 1.00 0.00 H new ATOM 0 HA LEU A 99 2.951 -8.920 -2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 99 2.546 -11.913 -2.662 1.00 0.00 H new ATOM 0 HB3 LEU A 99 3.927 -10.959 -2.161 1.00 0.00 H new ATOM 0 HG LEU A 99 2.226 -9.960 -0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 99 0.572 -11.644 0.426 1.00 0.00 H new ATOM 0 HD12 LEU A 99 0.201 -11.076 -1.219 1.00 0.00 H new ATOM 0 HD13 LEU A 99 0.952 -12.671 -0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 99 2.921 -11.698 1.258 1.00 0.00 H new ATOM 0 HD22 LEU A 99 3.463 -12.731 -0.086 1.00 0.00 H new ATOM 0 HD23 LEU A 99 4.270 -11.175 0.221 1.00 0.00 H new ATOM 1496 N GLN A 100 1.520 -10.782 -5.196 1.00 0.00 N ATOM 1497 CA GLN A 100 1.540 -11.394 -6.551 1.00 0.00 C ATOM 1498 C GLN A 100 1.427 -10.353 -7.698 1.00 0.00 C ATOM 1499 O GLN A 100 1.680 -10.688 -8.860 1.00 0.00 O ATOM 1500 CB GLN A 100 0.381 -12.426 -6.656 1.00 0.00 C ATOM 1501 CG GLN A 100 -1.031 -11.834 -6.417 1.00 0.00 C ATOM 1502 CD GLN A 100 -2.156 -12.864 -6.530 1.00 0.00 C ATOM 1503 OE1 GLN A 100 -1.968 -14.045 -6.259 1.00 0.00 O ATOM 1504 NE2 GLN A 100 -3.334 -12.423 -6.918 1.00 0.00 N ATOM 0 H GLN A 100 0.605 -10.835 -4.748 1.00 0.00 H new ATOM 0 HA GLN A 100 2.507 -11.881 -6.673 1.00 0.00 H new ATOM 0 HB2 GLN A 100 0.407 -12.883 -7.645 1.00 0.00 H new ATOM 0 HB3 GLN A 100 0.554 -13.223 -5.933 1.00 0.00 H new ATOM 0 HG2 GLN A 100 -1.063 -11.381 -5.426 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -1.207 -11.036 -7.138 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -3.462 -11.435 -7.137 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -4.119 -13.069 -7.000 1.00 0.00 H new ATOM 1513 N SER A 101 1.032 -9.106 -7.373 1.00 0.00 N ATOM 1514 CA SER A 101 0.866 -8.021 -8.386 1.00 0.00 C ATOM 1515 C SER A 101 1.797 -6.821 -8.099 1.00 0.00 C ATOM 1516 O SER A 101 2.113 -6.044 -9.012 1.00 0.00 O ATOM 1517 CB SER A 101 -0.611 -7.561 -8.444 1.00 0.00 C ATOM 1518 OG SER A 101 -0.834 -6.586 -9.461 1.00 0.00 O ATOM 0 H SER A 101 0.820 -8.816 -6.419 1.00 0.00 H new ATOM 0 HA SER A 101 1.149 -8.429 -9.357 1.00 0.00 H new ATOM 0 HB2 SER A 101 -1.251 -8.424 -8.625 1.00 0.00 H new ATOM 0 HB3 SER A 101 -0.899 -7.147 -7.478 1.00 0.00 H new ATOM 0 HG SER A 101 -1.779 -6.326 -9.463 1.00 0.00 H new ATOM 1524 N THR A 102 2.200 -6.654 -6.823 1.00 0.00 N ATOM 1525 CA THR A 102 3.218 -5.647 -6.427 1.00 0.00 C ATOM 1526 C THR A 102 4.592 -5.955 -7.079 1.00 0.00 C ATOM 1527 O THR A 102 5.276 -6.907 -6.690 1.00 0.00 O ATOM 1528 CB THR A 102 3.364 -5.566 -4.870 1.00 0.00 C ATOM 1529 OG1 THR A 102 2.102 -5.232 -4.283 1.00 0.00 O ATOM 1530 CG2 THR A 102 4.387 -4.516 -4.429 1.00 0.00 C ATOM 0 H THR A 102 1.837 -7.203 -6.044 1.00 0.00 H new ATOM 0 HA THR A 102 2.873 -4.678 -6.788 1.00 0.00 H new ATOM 0 HB THR A 102 3.710 -6.544 -4.536 1.00 0.00 H new ATOM 0 HG1 THR A 102 1.853 -5.919 -3.630 1.00 0.00 H new ATOM 0 HG21 THR A 102 4.448 -4.502 -3.341 1.00 0.00 H new ATOM 0 HG22 THR A 102 5.364 -4.763 -4.844 1.00 0.00 H new ATOM 0 HG23 THR A 102 4.078 -3.534 -4.788 1.00 0.00 H new ATOM 1538 N GLU A 103 4.953 -5.142 -8.092 1.00 0.00 N ATOM 1539 CA GLU A 103 6.194 -5.307 -8.893 1.00 0.00 C ATOM 1540 C GLU A 103 7.440 -4.811 -8.090 1.00 0.00 C ATOM 1541 O GLU A 103 7.299 -4.035 -7.139 1.00 0.00 O ATOM 1542 CB GLU A 103 6.024 -4.547 -10.267 1.00 0.00 C ATOM 1543 CG GLU A 103 6.559 -5.288 -11.519 1.00 0.00 C ATOM 1544 CD GLU A 103 8.093 -5.377 -11.582 1.00 0.00 C ATOM 1545 OE1 GLU A 103 8.746 -4.325 -11.735 1.00 0.00 O ATOM 1546 OE2 GLU A 103 8.646 -6.490 -11.452 1.00 0.00 O ATOM 0 H GLU A 103 4.390 -4.343 -8.384 1.00 0.00 H new ATOM 0 HA GLU A 103 6.363 -6.363 -9.105 1.00 0.00 H new ATOM 0 HB2 GLU A 103 4.965 -4.339 -10.417 1.00 0.00 H new ATOM 0 HB3 GLU A 103 6.531 -3.585 -10.193 1.00 0.00 H new ATOM 0 HG2 GLU A 103 6.145 -6.296 -11.537 1.00 0.00 H new ATOM 0 HG3 GLU A 103 6.197 -4.779 -12.413 1.00 0.00 H new ATOM 1553 N LYS A 104 8.643 -5.261 -8.498 1.00 0.00 N ATOM 1554 CA LYS A 104 9.932 -4.992 -7.792 1.00 0.00 C ATOM 1555 C LYS A 104 10.264 -3.487 -7.625 1.00 0.00 C ATOM 1556 O LYS A 104 11.033 -3.130 -6.721 1.00 0.00 O ATOM 1557 CB LYS A 104 11.116 -5.708 -8.513 1.00 0.00 C ATOM 1558 CG LYS A 104 11.231 -7.234 -8.252 1.00 0.00 C ATOM 1559 CD LYS A 104 10.050 -8.063 -8.813 1.00 0.00 C ATOM 1560 CE LYS A 104 10.178 -9.561 -8.504 1.00 0.00 C ATOM 1561 NZ LYS A 104 9.022 -10.334 -9.022 1.00 0.00 N ATOM 0 H LYS A 104 8.759 -5.830 -9.337 1.00 0.00 H new ATOM 0 HA LYS A 104 9.798 -5.395 -6.788 1.00 0.00 H new ATOM 0 HB2 LYS A 104 11.016 -5.547 -9.586 1.00 0.00 H new ATOM 0 HB3 LYS A 104 12.047 -5.233 -8.205 1.00 0.00 H new ATOM 0 HG2 LYS A 104 12.159 -7.598 -8.694 1.00 0.00 H new ATOM 0 HG3 LYS A 104 11.302 -7.403 -7.178 1.00 0.00 H new ATOM 0 HD2 LYS A 104 9.117 -7.688 -8.393 1.00 0.00 H new ATOM 0 HD3 LYS A 104 9.993 -7.922 -9.892 1.00 0.00 H new ATOM 0 HE2 LYS A 104 11.098 -9.945 -8.944 1.00 0.00 H new ATOM 0 HE3 LYS A 104 10.257 -9.704 -7.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 9.147 -11.341 -8.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 8.146 -9.985 -8.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 8.962 -10.219 -10.054 1.00 0.00 H new ATOM 1575 N SER A 105 9.695 -2.614 -8.488 1.00 0.00 N ATOM 1576 CA SER A 105 9.886 -1.141 -8.375 1.00 0.00 C ATOM 1577 C SER A 105 9.390 -0.604 -7.009 1.00 0.00 C ATOM 1578 O SER A 105 9.936 0.367 -6.476 1.00 0.00 O ATOM 1579 CB SER A 105 9.121 -0.411 -9.492 1.00 0.00 C ATOM 1580 OG SER A 105 9.348 -0.990 -10.761 1.00 0.00 O ATOM 0 H SER A 105 9.102 -2.898 -9.268 1.00 0.00 H new ATOM 0 HA SER A 105 10.956 -0.951 -8.465 1.00 0.00 H new ATOM 0 HB2 SER A 105 8.054 -0.430 -9.271 1.00 0.00 H new ATOM 0 HB3 SER A 105 9.423 0.636 -9.513 1.00 0.00 H new ATOM 0 HG SER A 105 9.452 -0.281 -11.430 1.00 0.00 H new ATOM 1586 N ALA A 106 8.341 -1.255 -6.466 1.00 0.00 N ATOM 1587 CA ALA A 106 7.744 -0.898 -5.161 1.00 0.00 C ATOM 1588 C ALA A 106 8.746 -0.997 -4.001 1.00 0.00 C ATOM 1589 O ALA A 106 8.738 -0.157 -3.110 1.00 0.00 O ATOM 1590 CB ALA A 106 6.535 -1.782 -4.880 1.00 0.00 C ATOM 0 H ALA A 106 7.883 -2.045 -6.920 1.00 0.00 H new ATOM 0 HA ALA A 106 7.435 0.145 -5.228 1.00 0.00 H new ATOM 0 HB1 ALA A 106 6.102 -1.511 -3.917 1.00 0.00 H new ATOM 0 HB2 ALA A 106 5.791 -1.641 -5.664 1.00 0.00 H new ATOM 0 HB3 ALA A 106 6.845 -2.827 -4.858 1.00 0.00 H new ATOM 1596 N LEU A 107 9.645 -1.998 -4.064 1.00 0.00 N ATOM 1597 CA LEU A 107 10.673 -2.286 -3.013 1.00 0.00 C ATOM 1598 C LEU A 107 11.738 -1.157 -2.859 1.00 0.00 C ATOM 1599 O LEU A 107 12.695 -1.305 -2.096 1.00 0.00 O ATOM 1600 CB LEU A 107 11.365 -3.662 -3.299 1.00 0.00 C ATOM 1601 CG LEU A 107 10.559 -4.953 -2.911 1.00 0.00 C ATOM 1602 CD1 LEU A 107 9.206 -5.060 -3.653 1.00 0.00 C ATOM 1603 CD2 LEU A 107 11.418 -6.222 -3.132 1.00 0.00 C ATOM 0 H LEU A 107 9.689 -2.645 -4.851 1.00 0.00 H new ATOM 0 HA LEU A 107 10.142 -2.332 -2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 107 11.595 -3.712 -4.363 1.00 0.00 H new ATOM 0 HB3 LEU A 107 12.316 -3.682 -2.766 1.00 0.00 H new ATOM 0 HG LEU A 107 10.323 -4.871 -1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 107 8.693 -5.971 -3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 107 8.588 -4.196 -3.409 1.00 0.00 H new ATOM 0 HD13 LEU A 107 9.382 -5.088 -4.728 1.00 0.00 H new ATOM 0 HD21 LEU A 107 10.841 -7.105 -2.857 1.00 0.00 H new ATOM 0 HD22 LEU A 107 11.705 -6.289 -4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 107 12.314 -6.167 -2.513 1.00 0.00 H new ATOM 1615 N ARG A 108 11.552 -0.041 -3.579 1.00 0.00 N ATOM 1616 CA ARG A 108 12.406 1.162 -3.477 1.00 0.00 C ATOM 1617 C ARG A 108 11.743 2.222 -2.567 1.00 0.00 C ATOM 1618 O ARG A 108 12.418 3.075 -1.977 1.00 0.00 O ATOM 1619 CB ARG A 108 12.652 1.731 -4.896 1.00 0.00 C ATOM 1620 CG ARG A 108 13.270 0.709 -5.882 1.00 0.00 C ATOM 1621 CD ARG A 108 13.892 1.372 -7.115 1.00 0.00 C ATOM 1622 NE ARG A 108 15.032 2.233 -6.738 1.00 0.00 N ATOM 1623 CZ ARG A 108 15.874 2.788 -7.567 1.00 0.00 C ATOM 1624 NH1 ARG A 108 15.780 2.610 -8.847 1.00 0.00 N ATOM 1625 NH2 ARG A 108 16.829 3.516 -7.103 1.00 0.00 N ATOM 0 H ARG A 108 10.797 0.057 -4.258 1.00 0.00 H new ATOM 0 HA ARG A 108 13.362 0.892 -3.029 1.00 0.00 H new ATOM 0 HB2 ARG A 108 11.706 2.088 -5.303 1.00 0.00 H new ATOM 0 HB3 ARG A 108 13.313 2.595 -4.821 1.00 0.00 H new ATOM 0 HG2 ARG A 108 14.033 0.128 -5.364 1.00 0.00 H new ATOM 0 HG3 ARG A 108 12.499 0.009 -6.202 1.00 0.00 H new ATOM 0 HD2 ARG A 108 14.227 0.605 -7.814 1.00 0.00 H new ATOM 0 HD3 ARG A 108 13.138 1.967 -7.631 1.00 0.00 H new ATOM 0 HE ARG A 108 15.173 2.409 -5.743 1.00 0.00 H new ATOM 0 HH11 ARG A 108 15.036 2.025 -9.227 1.00 0.00 H new ATOM 0 HH12 ARG A 108 16.450 3.055 -9.474 1.00 0.00 H new ATOM 0 HH21 ARG A 108 16.922 3.654 -6.097 1.00 0.00 H new ATOM 0 HH22 ARG A 108 17.493 3.954 -7.742 1.00 0.00 H new ATOM 1639 N TYR A 109 10.404 2.157 -2.493 1.00 0.00 N ATOM 1640 CA TYR A 109 9.566 3.020 -1.637 1.00 0.00 C ATOM 1641 C TYR A 109 9.281 2.262 -0.329 1.00 0.00 C ATOM 1642 O TYR A 109 9.516 2.772 0.773 1.00 0.00 O ATOM 1643 CB TYR A 109 8.236 3.364 -2.369 1.00 0.00 C ATOM 1644 CG TYR A 109 8.404 3.919 -3.798 1.00 0.00 C ATOM 1645 CD1 TYR A 109 8.826 3.092 -4.852 1.00 0.00 C ATOM 1646 CD2 TYR A 109 8.148 5.261 -4.099 1.00 0.00 C ATOM 1647 CE1 TYR A 109 8.985 3.579 -6.133 1.00 0.00 C ATOM 1648 CE2 TYR A 109 8.304 5.747 -5.385 1.00 0.00 C ATOM 1649 CZ TYR A 109 8.727 4.906 -6.397 1.00 0.00 C ATOM 1650 OH TYR A 109 8.885 5.396 -7.679 1.00 0.00 O ATOM 0 H TYR A 109 9.859 1.489 -3.038 1.00 0.00 H new ATOM 0 HA TYR A 109 10.082 3.955 -1.419 1.00 0.00 H new ATOM 0 HB2 TYR A 109 7.621 2.465 -2.414 1.00 0.00 H new ATOM 0 HB3 TYR A 109 7.689 4.095 -1.773 1.00 0.00 H new ATOM 0 HD1 TYR A 109 9.031 2.050 -4.655 1.00 0.00 H new ATOM 0 HD2 TYR A 109 7.823 5.929 -3.315 1.00 0.00 H new ATOM 0 HE1 TYR A 109 9.311 2.922 -6.926 1.00 0.00 H new ATOM 0 HE2 TYR A 109 8.095 6.785 -5.598 1.00 0.00 H new ATOM 0 HH TYR A 109 8.661 6.350 -7.695 1.00 0.00 H new ATOM 1660 N VAL A 110 8.763 1.025 -0.482 1.00 0.00 N ATOM 1661 CA VAL A 110 8.613 0.059 0.622 1.00 0.00 C ATOM 1662 C VAL A 110 9.858 -0.846 0.758 1.00 0.00 C ATOM 1663 O VAL A 110 10.908 -0.612 0.159 1.00 0.00 O ATOM 1664 CB VAL A 110 7.350 -0.885 0.438 1.00 0.00 C ATOM 1665 CG1 VAL A 110 6.043 -0.132 0.372 1.00 0.00 C ATOM 1666 CG2 VAL A 110 7.460 -1.779 -0.791 1.00 0.00 C ATOM 0 H VAL A 110 8.436 0.669 -1.380 1.00 0.00 H new ATOM 0 HA VAL A 110 8.484 0.665 1.519 1.00 0.00 H new ATOM 0 HB VAL A 110 7.347 -1.504 1.335 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.222 -0.838 0.246 1.00 0.00 H new ATOM 0 HG12 VAL A 110 5.900 0.430 1.295 1.00 0.00 H new ATOM 0 HG13 VAL A 110 6.062 0.557 -0.473 1.00 0.00 H new ATOM 0 HG21 VAL A 110 6.570 -2.403 -0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 110 7.548 -1.160 -1.684 1.00 0.00 H new ATOM 0 HG23 VAL A 110 8.341 -2.414 -0.701 1.00 0.00 H new ATOM 1676 N SER A 111 9.713 -1.851 1.617 1.00 0.00 N ATOM 1677 CA SER A 111 10.488 -3.098 1.580 1.00 0.00 C ATOM 1678 C SER A 111 9.525 -4.253 1.261 1.00 0.00 C ATOM 1679 O SER A 111 8.308 -4.115 1.420 1.00 0.00 O ATOM 1680 CB SER A 111 11.160 -3.325 2.940 1.00 0.00 C ATOM 1681 OG SER A 111 11.929 -4.518 2.958 1.00 0.00 O ATOM 0 H SER A 111 9.037 -1.825 2.380 1.00 0.00 H new ATOM 0 HA SER A 111 11.264 -3.044 0.817 1.00 0.00 H new ATOM 0 HB2 SER A 111 11.802 -2.476 3.174 1.00 0.00 H new ATOM 0 HB3 SER A 111 10.398 -3.372 3.718 1.00 0.00 H new ATOM 0 HG SER A 111 12.343 -4.627 3.840 1.00 0.00 H new ATOM 1687 N LEU A 112 10.064 -5.385 0.806 1.00 0.00 N ATOM 1688 CA LEU A 112 9.294 -6.645 0.698 1.00 0.00 C ATOM 1689 C LEU A 112 8.632 -7.007 2.049 1.00 0.00 C ATOM 1690 O LEU A 112 7.484 -7.448 2.086 1.00 0.00 O ATOM 1691 CB LEU A 112 10.223 -7.784 0.178 1.00 0.00 C ATOM 1692 CG LEU A 112 9.767 -9.284 0.394 1.00 0.00 C ATOM 1693 CD1 LEU A 112 10.309 -10.204 -0.720 1.00 0.00 C ATOM 1694 CD2 LEU A 112 10.217 -9.826 1.783 1.00 0.00 C ATOM 0 H LEU A 112 11.035 -5.465 0.503 1.00 0.00 H new ATOM 0 HA LEU A 112 8.486 -6.512 -0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 112 10.368 -7.632 -0.891 1.00 0.00 H new ATOM 0 HB3 LEU A 112 11.197 -7.661 0.653 1.00 0.00 H new ATOM 0 HG LEU A 112 8.678 -9.288 0.355 1.00 0.00 H new ATOM 0 HD11 LEU A 112 9.977 -11.227 -0.541 1.00 0.00 H new ATOM 0 HD12 LEU A 112 9.935 -9.865 -1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 112 11.399 -10.171 -0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 112 9.886 -10.858 1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 112 11.304 -9.783 1.856 1.00 0.00 H new ATOM 0 HD23 LEU A 112 9.777 -9.216 2.572 1.00 0.00 H new ATOM 1706 N ALA A 113 9.382 -6.791 3.147 1.00 0.00 N ATOM 1707 CA ALA A 113 8.910 -7.058 4.526 1.00 0.00 C ATOM 1708 C ALA A 113 7.637 -6.252 4.881 1.00 0.00 C ATOM 1709 O ALA A 113 6.815 -6.712 5.669 1.00 0.00 O ATOM 1710 CB ALA A 113 10.033 -6.746 5.525 1.00 0.00 C ATOM 0 H ALA A 113 10.334 -6.426 3.106 1.00 0.00 H new ATOM 0 HA ALA A 113 8.644 -8.113 4.585 1.00 0.00 H new ATOM 0 HB1 ALA A 113 9.684 -6.943 6.538 1.00 0.00 H new ATOM 0 HB2 ALA A 113 10.896 -7.376 5.310 1.00 0.00 H new ATOM 0 HB3 ALA A 113 10.317 -5.697 5.437 1.00 0.00 H new ATOM 1716 N ASP A 114 7.487 -5.050 4.277 1.00 0.00 N ATOM 1717 CA ASP A 114 6.312 -4.175 4.476 1.00 0.00 C ATOM 1718 C ASP A 114 5.043 -4.837 3.885 1.00 0.00 C ATOM 1719 O ASP A 114 3.964 -4.813 4.491 1.00 0.00 O ATOM 1720 CB ASP A 114 6.583 -2.803 3.800 1.00 0.00 C ATOM 1721 CG ASP A 114 5.698 -1.682 4.353 1.00 0.00 C ATOM 1722 OD1 ASP A 114 6.045 -1.157 5.432 1.00 0.00 O ATOM 1723 OD2 ASP A 114 4.682 -1.320 3.721 1.00 0.00 O ATOM 0 H ASP A 114 8.180 -4.661 3.637 1.00 0.00 H new ATOM 0 HA ASP A 114 6.144 -4.023 5.542 1.00 0.00 H new ATOM 0 HB2 ASP A 114 7.630 -2.535 3.940 1.00 0.00 H new ATOM 0 HB3 ASP A 114 6.418 -2.894 2.726 1.00 0.00 H new ATOM 1728 N LEU A 115 5.236 -5.488 2.720 1.00 0.00 N ATOM 1729 CA LEU A 115 4.171 -6.153 1.954 1.00 0.00 C ATOM 1730 C LEU A 115 3.702 -7.436 2.671 1.00 0.00 C ATOM 1731 O LEU A 115 2.517 -7.613 2.971 1.00 0.00 O ATOM 1732 CB LEU A 115 4.710 -6.509 0.538 1.00 0.00 C ATOM 1733 CG LEU A 115 5.480 -5.366 -0.198 1.00 0.00 C ATOM 1734 CD1 LEU A 115 6.089 -5.829 -1.519 1.00 0.00 C ATOM 1735 CD2 LEU A 115 4.594 -4.147 -0.432 1.00 0.00 C ATOM 0 H LEU A 115 6.153 -5.566 2.281 1.00 0.00 H new ATOM 0 HA LEU A 115 3.320 -5.477 1.870 1.00 0.00 H new ATOM 0 HB2 LEU A 115 5.372 -7.370 0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 115 3.870 -6.816 -0.085 1.00 0.00 H new ATOM 0 HG LEU A 115 6.297 -5.081 0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 115 6.613 -4.997 -1.990 1.00 0.00 H new ATOM 0 HD12 LEU A 115 6.792 -6.640 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 115 5.298 -6.181 -2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 115 5.166 -3.375 -0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 115 3.738 -4.432 -1.043 1.00 0.00 H new ATOM 0 HD23 LEU A 115 4.244 -3.762 0.526 1.00 0.00 H new ATOM 1747 N GLN A 116 4.685 -8.303 2.974 1.00 0.00 N ATOM 1748 CA GLN A 116 4.453 -9.651 3.540 1.00 0.00 C ATOM 1749 C GLN A 116 3.936 -9.599 4.989 1.00 0.00 C ATOM 1750 O GLN A 116 3.257 -10.525 5.446 1.00 0.00 O ATOM 1751 CB GLN A 116 5.762 -10.477 3.464 1.00 0.00 C ATOM 1752 CG GLN A 116 6.407 -10.505 2.059 1.00 0.00 C ATOM 1753 CD GLN A 116 7.291 -11.734 1.798 1.00 0.00 C ATOM 1754 OE1 GLN A 116 7.895 -12.284 2.713 1.00 0.00 O ATOM 1755 NE2 GLN A 116 7.396 -12.162 0.546 1.00 0.00 N ATOM 0 H GLN A 116 5.672 -8.089 2.833 1.00 0.00 H new ATOM 0 HA GLN A 116 3.676 -10.131 2.945 1.00 0.00 H new ATOM 0 HB2 GLN A 116 6.480 -10.067 4.174 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.553 -11.500 3.777 1.00 0.00 H new ATOM 0 HG2 GLN A 116 5.618 -10.473 1.308 1.00 0.00 H new ATOM 0 HG3 GLN A 116 7.008 -9.605 1.929 1.00 0.00 H new ATOM 0 HE21 GLN A 116 6.884 -11.689 -0.199 1.00 0.00 H new ATOM 0 HE22 GLN A 116 7.988 -12.964 0.329 1.00 0.00 H new ATOM 1764 N ALA A 117 4.297 -8.512 5.692 1.00 0.00 N ATOM 1765 CA ALA A 117 3.852 -8.240 7.079 1.00 0.00 C ATOM 1766 C ALA A 117 2.313 -8.357 7.266 1.00 0.00 C ATOM 1767 O ALA A 117 1.849 -9.099 8.138 1.00 0.00 O ATOM 1768 CB ALA A 117 4.320 -6.848 7.518 1.00 0.00 C ATOM 0 H ALA A 117 4.910 -7.789 5.315 1.00 0.00 H new ATOM 0 HA ALA A 117 4.306 -9.008 7.705 1.00 0.00 H new ATOM 0 HB1 ALA A 117 3.988 -6.658 8.539 1.00 0.00 H new ATOM 0 HB2 ALA A 117 5.408 -6.800 7.475 1.00 0.00 H new ATOM 0 HB3 ALA A 117 3.897 -6.095 6.853 1.00 0.00 H new ATOM 1774 N HIS A 118 1.528 -7.617 6.449 1.00 0.00 N ATOM 1775 CA HIS A 118 0.048 -7.585 6.597 1.00 0.00 C ATOM 1776 C HIS A 118 -0.666 -8.510 5.583 1.00 0.00 C ATOM 1777 O HIS A 118 -1.862 -8.786 5.731 1.00 0.00 O ATOM 1778 CB HIS A 118 -0.496 -6.129 6.482 1.00 0.00 C ATOM 1779 CG HIS A 118 -1.827 -5.956 7.173 1.00 0.00 C ATOM 1780 ND1 HIS A 118 -3.031 -6.241 6.565 1.00 0.00 N ATOM 1781 CD2 HIS A 118 -2.132 -5.605 8.446 1.00 0.00 C ATOM 1782 CE1 HIS A 118 -4.011 -6.078 7.427 1.00 0.00 C ATOM 1783 NE2 HIS A 118 -3.494 -5.694 8.571 1.00 0.00 N ATOM 0 H HIS A 118 1.886 -7.039 5.688 1.00 0.00 H new ATOM 0 HA HIS A 118 -0.174 -7.964 7.595 1.00 0.00 H new ATOM 0 HB2 HIS A 118 0.228 -5.438 6.915 1.00 0.00 H new ATOM 0 HB3 HIS A 118 -0.599 -5.864 5.430 1.00 0.00 H new ATOM 0 HD2 HIS A 118 -1.434 -5.311 9.216 1.00 0.00 H new ATOM 0 HE1 HIS A 118 -5.061 -6.233 7.228 1.00 0.00 H new ATOM 0 HE2 HIS A 118 -4.023 -5.493 9.420 1.00 0.00 H new ATOM 1792 N ALA A 119 0.053 -8.972 4.544 1.00 0.00 N ATOM 1793 CA ALA A 119 -0.518 -9.875 3.524 1.00 0.00 C ATOM 1794 C ALA A 119 -0.350 -11.366 3.940 1.00 0.00 C ATOM 1795 O ALA A 119 -1.183 -11.890 4.692 1.00 0.00 O ATOM 1796 CB ALA A 119 0.109 -9.569 2.163 1.00 0.00 C ATOM 0 H ALA A 119 1.033 -8.735 4.387 1.00 0.00 H new ATOM 0 HA ALA A 119 -1.591 -9.702 3.444 1.00 0.00 H new ATOM 0 HB1 ALA A 119 -0.312 -10.235 1.410 1.00 0.00 H new ATOM 0 HB2 ALA A 119 -0.100 -8.535 1.890 1.00 0.00 H new ATOM 0 HB3 ALA A 119 1.187 -9.719 2.217 1.00 0.00 H new