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 Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot 74:sc= 0.115 USER MOD Single : A 45 MET CE :methyl 161:sc= -0.149 (180deg=-0.65) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0725 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot -42:sc=-0.00896 USER MOD Single : A 81 CYS SG : rot 180:sc= -0.678 USER MOD Single : A 83 SER OG : rot 180:sc= -0.241 USER MOD Single : A 86 GLN : amide:sc= -0.473 K(o=-0.47,f=-2.8!) USER MOD Single : A 93 MET CE :methyl -129:sc= -0.13 (180deg=-2.2) USER MOD Single : A 100 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 101 SER OG : rot -35:sc= -0.118 USER MOD Single : A 102 THR OG1 : rot 75:sc= 0.705 USER MOD Single : A 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 105 SER OG : rot 180:sc= 0 USER MOD Single : A 109 TYR OH : rot 180:sc= 0 USER MOD Single : A 111 SER OG : rot 170:sc= 0.0322 USER MOD Single : A 116 GLN : amide:sc= -0.0342 X(o=-0.034,f=-0.21) USER MOD Single : A 118 HIS : no HD1:sc= -0.0696 X(o=-0.07,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 567 N THR A 40 5.936 1.368 -11.817 1.00 0.00 N ATOM 568 CA THR A 40 4.864 0.343 -11.804 1.00 0.00 C ATOM 569 C THR A 40 4.817 -0.412 -10.456 1.00 0.00 C ATOM 570 O THR A 40 5.777 -1.075 -10.056 1.00 0.00 O ATOM 571 CB THR A 40 5.029 -0.668 -12.998 1.00 0.00 C ATOM 572 OG1 THR A 40 4.002 -1.680 -12.961 1.00 0.00 O ATOM 573 CG2 THR A 40 6.426 -1.323 -13.040 1.00 0.00 C ATOM 0 HA THR A 40 3.916 0.866 -11.928 1.00 0.00 H new ATOM 0 HB THR A 40 4.923 -0.084 -13.912 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.123 -2.297 -13.713 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.480 -2.010 -13.884 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.187 -0.550 -13.151 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.599 -1.872 -12.114 1.00 0.00 H new ATOM 581 N VAL A 41 3.707 -0.233 -9.719 1.00 0.00 N ATOM 582 CA VAL A 41 3.423 -0.949 -8.452 1.00 0.00 C ATOM 583 C VAL A 41 1.922 -1.315 -8.414 1.00 0.00 C ATOM 584 O VAL A 41 1.075 -0.432 -8.301 1.00 0.00 O ATOM 585 CB VAL A 41 3.774 -0.084 -7.172 1.00 0.00 C ATOM 586 CG1 VAL A 41 3.444 -0.851 -5.861 1.00 0.00 C ATOM 587 CG2 VAL A 41 5.249 0.391 -7.178 1.00 0.00 C ATOM 0 H VAL A 41 2.970 0.420 -9.985 1.00 0.00 H new ATOM 0 HA VAL A 41 4.051 -1.840 -8.427 1.00 0.00 H new ATOM 0 HB VAL A 41 3.145 0.806 -7.210 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.697 -0.229 -5.002 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.381 -1.089 -5.836 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.023 -1.774 -5.824 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.445 0.980 -6.282 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.910 -0.475 -7.194 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.431 1.003 -8.062 1.00 0.00 H new ATOM 597 N CYS A 42 1.585 -2.604 -8.527 1.00 0.00 N ATOM 598 CA CYS A 42 0.187 -3.065 -8.411 1.00 0.00 C ATOM 599 C CYS A 42 -0.070 -3.536 -6.968 1.00 0.00 C ATOM 600 O CYS A 42 0.371 -4.613 -6.556 1.00 0.00 O ATOM 601 CB CYS A 42 -0.106 -4.186 -9.433 1.00 0.00 C ATOM 602 SG CYS A 42 0.071 -3.664 -11.150 1.00 0.00 S ATOM 0 H CYS A 42 2.258 -3.351 -8.699 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.489 -2.241 -8.637 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.568 -5.022 -9.245 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.121 -4.553 -9.276 1.00 0.00 H new ATOM 0 HG CYS A 42 1.332 -3.533 -11.436 1.00 0.00 H new ATOM 608 N ALA A 43 -0.801 -2.705 -6.222 1.00 0.00 N ATOM 609 CA ALA A 43 -1.150 -2.922 -4.806 1.00 0.00 C ATOM 610 C ALA A 43 -2.578 -2.399 -4.576 1.00 0.00 C ATOM 611 O ALA A 43 -3.010 -1.487 -5.289 1.00 0.00 O ATOM 612 CB ALA A 43 -0.131 -2.210 -3.894 1.00 0.00 C ATOM 0 H ALA A 43 -1.181 -1.834 -6.593 1.00 0.00 H new ATOM 0 HA ALA A 43 -1.116 -3.983 -4.561 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.398 -2.377 -2.850 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.866 -2.609 -4.082 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.140 -1.141 -4.104 1.00 0.00 H new ATOM 618 N GLU A 44 -3.330 -2.961 -3.619 1.00 0.00 N ATOM 619 CA GLU A 44 -4.748 -2.578 -3.434 1.00 0.00 C ATOM 620 C GLU A 44 -5.046 -2.124 -1.993 1.00 0.00 C ATOM 621 O GLU A 44 -5.039 -2.931 -1.059 1.00 0.00 O ATOM 622 CB GLU A 44 -5.670 -3.751 -3.857 1.00 0.00 C ATOM 623 CG GLU A 44 -7.113 -3.325 -4.151 1.00 0.00 C ATOM 624 CD GLU A 44 -7.964 -4.444 -4.774 1.00 0.00 C ATOM 625 OE1 GLU A 44 -7.954 -4.585 -6.018 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.640 -5.183 -4.028 1.00 0.00 O ATOM 0 H GLU A 44 -2.993 -3.671 -2.968 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.950 -1.720 -4.075 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.253 -4.227 -4.744 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.676 -4.501 -3.066 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.583 -2.994 -3.225 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -7.101 -2.469 -4.826 1.00 0.00 H new ATOM 633 N MET A 45 -5.273 -0.805 -1.827 1.00 0.00 N ATOM 634 CA MET A 45 -5.787 -0.225 -0.580 1.00 0.00 C ATOM 635 C MET A 45 -7.339 -0.255 -0.595 1.00 0.00 C ATOM 636 O MET A 45 -7.943 0.103 -1.607 1.00 0.00 O ATOM 637 CB MET A 45 -5.264 1.234 -0.406 1.00 0.00 C ATOM 638 CG MET A 45 -3.730 1.387 -0.461 1.00 0.00 C ATOM 639 SD MET A 45 -3.195 3.105 -0.280 1.00 0.00 S ATOM 640 CE MET A 45 -3.885 3.530 1.319 1.00 0.00 C ATOM 0 H MET A 45 -5.103 -0.115 -2.559 1.00 0.00 H new ATOM 0 HA MET A 45 -5.432 -0.814 0.265 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.704 1.857 -1.184 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.619 1.620 0.550 1.00 0.00 H new ATOM 0 HG2 MET A 45 -3.280 0.785 0.329 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.363 0.994 -1.409 1.00 0.00 H new ATOM 0 HE1 MET A 45 -3.374 4.408 1.714 1.00 0.00 H new ATOM 0 HE2 MET A 45 -4.948 3.747 1.211 1.00 0.00 H new ATOM 0 HE3 MET A 45 -3.754 2.694 2.006 1.00 0.00 H new ATOM 650 N THR A 46 -7.981 -0.667 0.524 1.00 0.00 N ATOM 651 CA THR A 46 -9.478 -0.737 0.622 1.00 0.00 C ATOM 652 C THR A 46 -10.050 0.580 1.177 1.00 0.00 C ATOM 653 O THR A 46 -9.359 1.300 1.909 1.00 0.00 O ATOM 654 CB THR A 46 -9.997 -1.955 1.483 1.00 0.00 C ATOM 655 OG1 THR A 46 -11.385 -1.789 1.839 1.00 0.00 O ATOM 656 CG2 THR A 46 -9.168 -2.183 2.752 1.00 0.00 C ATOM 0 H THR A 46 -7.497 -0.957 1.374 1.00 0.00 H new ATOM 0 HA THR A 46 -9.837 -0.895 -0.395 1.00 0.00 H new ATOM 0 HB THR A 46 -9.886 -2.836 0.851 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.681 -2.558 2.370 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.572 -3.033 3.303 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.133 -2.387 2.479 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.209 -1.292 3.378 1.00 0.00 H new ATOM 664 N GLU A 47 -11.333 0.862 0.844 1.00 0.00 N ATOM 665 CA GLU A 47 -11.982 2.176 1.083 1.00 0.00 C ATOM 666 C GLU A 47 -11.932 2.611 2.552 1.00 0.00 C ATOM 667 O GLU A 47 -11.838 3.805 2.841 1.00 0.00 O ATOM 668 CB GLU A 47 -13.459 2.185 0.582 1.00 0.00 C ATOM 669 CG GLU A 47 -14.067 3.607 0.466 1.00 0.00 C ATOM 670 CD GLU A 47 -15.499 3.637 -0.109 1.00 0.00 C ATOM 671 OE1 GLU A 47 -16.419 3.074 0.523 1.00 0.00 O ATOM 672 OE2 GLU A 47 -15.715 4.235 -1.195 1.00 0.00 O ATOM 0 H GLU A 47 -11.950 0.182 0.400 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.404 2.897 0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.506 1.698 -0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.069 1.593 1.264 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -14.074 4.069 1.453 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.421 4.216 -0.166 1.00 0.00 H new ATOM 679 N GLU A 48 -11.972 1.626 3.468 1.00 0.00 N ATOM 680 CA GLU A 48 -11.900 1.884 4.927 1.00 0.00 C ATOM 681 C GLU A 48 -10.654 2.734 5.269 1.00 0.00 C ATOM 682 O GLU A 48 -10.720 3.695 6.033 1.00 0.00 O ATOM 683 CB GLU A 48 -11.839 0.546 5.717 1.00 0.00 C ATOM 684 CG GLU A 48 -12.894 -0.506 5.316 1.00 0.00 C ATOM 685 CD GLU A 48 -14.333 0.031 5.362 1.00 0.00 C ATOM 686 OE1 GLU A 48 -14.854 0.262 6.475 1.00 0.00 O ATOM 687 OE2 GLU A 48 -14.946 0.229 4.290 1.00 0.00 O ATOM 0 H GLU A 48 -12.054 0.638 3.227 1.00 0.00 H new ATOM 0 HA GLU A 48 -12.798 2.431 5.214 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -10.848 0.111 5.586 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.953 0.765 6.779 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.678 -0.862 4.309 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -12.812 -1.365 5.982 1.00 0.00 H new ATOM 694 N PHE A 49 -9.530 2.335 4.662 1.00 0.00 N ATOM 695 CA PHE A 49 -8.209 2.956 4.842 1.00 0.00 C ATOM 696 C PHE A 49 -8.019 4.271 4.043 1.00 0.00 C ATOM 697 O PHE A 49 -7.322 5.162 4.523 1.00 0.00 O ATOM 698 CB PHE A 49 -7.126 1.920 4.478 1.00 0.00 C ATOM 699 CG PHE A 49 -7.026 0.782 5.494 1.00 0.00 C ATOM 700 CD1 PHE A 49 -7.811 -0.358 5.368 1.00 0.00 C ATOM 701 CD2 PHE A 49 -6.167 0.866 6.582 1.00 0.00 C ATOM 702 CE1 PHE A 49 -7.734 -1.384 6.285 1.00 0.00 C ATOM 703 CE2 PHE A 49 -6.092 -0.160 7.505 1.00 0.00 C ATOM 704 CZ PHE A 49 -6.875 -1.284 7.356 1.00 0.00 C ATOM 0 H PHE A 49 -9.512 1.548 4.013 1.00 0.00 H new ATOM 0 HA PHE A 49 -8.121 3.250 5.888 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -7.344 1.504 3.494 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.161 2.421 4.405 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -8.494 -0.441 4.536 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -5.550 1.744 6.708 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -8.347 -2.265 6.163 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -5.418 -0.081 8.345 1.00 0.00 H new ATOM 0 HZ PHE A 49 -6.815 -2.085 8.078 1.00 0.00 H new ATOM 714 N LEU A 50 -8.594 4.396 2.824 1.00 0.00 N ATOM 715 CA LEU A 50 -8.474 5.667 2.038 1.00 0.00 C ATOM 716 C LEU A 50 -9.259 6.814 2.726 1.00 0.00 C ATOM 717 O LEU A 50 -8.784 7.957 2.804 1.00 0.00 O ATOM 718 CB LEU A 50 -8.949 5.531 0.558 1.00 0.00 C ATOM 719 CG LEU A 50 -8.030 4.745 -0.431 1.00 0.00 C ATOM 720 CD1 LEU A 50 -8.190 3.239 -0.269 1.00 0.00 C ATOM 721 CD2 LEU A 50 -8.279 5.183 -1.897 1.00 0.00 C ATOM 0 H LEU A 50 -9.133 3.661 2.366 1.00 0.00 H new ATOM 0 HA LEU A 50 -7.410 5.900 2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -9.926 5.049 0.563 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.091 6.535 0.158 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.998 4.990 -0.182 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.535 2.726 -0.973 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.924 2.952 0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.225 2.960 -0.466 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.625 4.618 -2.561 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.319 4.991 -2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -8.069 6.248 -1.999 1.00 0.00 H new ATOM 733 N LEU A 51 -10.467 6.480 3.212 1.00 0.00 N ATOM 734 CA LEU A 51 -11.323 7.408 3.979 1.00 0.00 C ATOM 735 C LEU A 51 -10.696 7.733 5.359 1.00 0.00 C ATOM 736 O LEU A 51 -10.787 8.869 5.830 1.00 0.00 O ATOM 737 CB LEU A 51 -12.746 6.800 4.148 1.00 0.00 C ATOM 738 CG LEU A 51 -13.551 6.533 2.837 1.00 0.00 C ATOM 739 CD1 LEU A 51 -14.955 5.974 3.156 1.00 0.00 C ATOM 740 CD2 LEU A 51 -13.634 7.796 1.956 1.00 0.00 C ATOM 0 H LEU A 51 -10.880 5.556 3.085 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.404 8.343 3.425 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -12.652 5.858 4.688 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -13.331 7.471 4.777 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.013 5.777 2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -15.496 5.796 2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -14.858 5.037 3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -15.504 6.694 3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.201 7.573 1.052 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.131 8.593 2.509 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.628 8.116 1.683 1.00 0.00 H new ATOM 752 N PHE A 52 -10.057 6.721 5.991 1.00 0.00 N ATOM 753 CA PHE A 52 -9.335 6.891 7.281 1.00 0.00 C ATOM 754 C PHE A 52 -8.105 7.811 7.122 1.00 0.00 C ATOM 755 O PHE A 52 -7.819 8.619 8.000 1.00 0.00 O ATOM 756 CB PHE A 52 -8.903 5.513 7.852 1.00 0.00 C ATOM 757 CG PHE A 52 -8.168 5.588 9.191 1.00 0.00 C ATOM 758 CD1 PHE A 52 -8.831 6.013 10.342 1.00 0.00 C ATOM 759 CD2 PHE A 52 -6.815 5.253 9.301 1.00 0.00 C ATOM 760 CE1 PHE A 52 -8.171 6.096 11.552 1.00 0.00 C ATOM 761 CE2 PHE A 52 -6.159 5.338 10.516 1.00 0.00 C ATOM 762 CZ PHE A 52 -6.837 5.759 11.638 1.00 0.00 C ATOM 0 H PHE A 52 -10.025 5.769 5.627 1.00 0.00 H new ATOM 0 HA PHE A 52 -10.022 7.364 7.983 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -9.789 4.889 7.972 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -8.260 5.017 7.125 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -9.876 6.281 10.286 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -6.275 4.923 8.426 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -8.701 6.426 12.433 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.114 5.074 10.585 1.00 0.00 H new ATOM 0 HZ PHE A 52 -6.324 5.825 12.586 1.00 0.00 H new ATOM 772 N SER A 53 -7.392 7.662 5.994 1.00 0.00 N ATOM 773 CA SER A 53 -6.211 8.493 5.653 1.00 0.00 C ATOM 774 C SER A 53 -6.609 9.980 5.523 1.00 0.00 C ATOM 775 O SER A 53 -5.938 10.874 6.056 1.00 0.00 O ATOM 776 CB SER A 53 -5.585 7.985 4.334 1.00 0.00 C ATOM 777 OG SER A 53 -4.472 8.765 3.931 1.00 0.00 O ATOM 0 H SER A 53 -7.614 6.962 5.286 1.00 0.00 H new ATOM 0 HA SER A 53 -5.477 8.409 6.454 1.00 0.00 H new ATOM 0 HB2 SER A 53 -5.273 6.948 4.458 1.00 0.00 H new ATOM 0 HB3 SER A 53 -6.339 7.999 3.547 1.00 0.00 H new ATOM 0 HG SER A 53 -4.108 8.407 3.095 1.00 0.00 H new ATOM 1109 N ALA A 74 -10.481 3.738 -4.387 1.00 0.00 N ATOM 1110 CA ALA A 74 -10.590 2.641 -3.405 1.00 0.00 C ATOM 1111 C ALA A 74 -10.849 1.255 -4.046 1.00 0.00 C ATOM 1112 O ALA A 74 -11.744 1.101 -4.891 1.00 0.00 O ATOM 1113 CB ALA A 74 -11.679 2.985 -2.402 1.00 0.00 C ATOM 0 HA ALA A 74 -9.625 2.552 -2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -11.768 2.181 -1.672 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -11.423 3.913 -1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -12.628 3.108 -2.923 1.00 0.00 H new ATOM 1119 N GLY A 75 -10.054 0.259 -3.613 1.00 0.00 N ATOM 1120 CA GLY A 75 -10.139 -1.113 -4.118 1.00 0.00 C ATOM 1121 C GLY A 75 -9.737 -1.247 -5.587 1.00 0.00 C ATOM 1122 O GLY A 75 -10.383 -1.971 -6.351 1.00 0.00 O ATOM 0 H GLY A 75 -9.335 0.389 -2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.498 -1.755 -3.514 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -11.160 -1.475 -3.994 1.00 0.00 H new ATOM 1126 N ASP A 76 -8.665 -0.530 -5.992 1.00 0.00 N ATOM 1127 CA ASP A 76 -8.120 -0.610 -7.358 1.00 0.00 C ATOM 1128 C ASP A 76 -6.611 -0.971 -7.314 1.00 0.00 C ATOM 1129 O ASP A 76 -5.772 -0.141 -6.941 1.00 0.00 O ATOM 1130 CB ASP A 76 -8.356 0.739 -8.086 1.00 0.00 C ATOM 1131 CG ASP A 76 -8.109 0.661 -9.600 1.00 0.00 C ATOM 1132 OD1 ASP A 76 -9.059 0.335 -10.345 1.00 0.00 O ATOM 1133 OD2 ASP A 76 -6.974 0.918 -10.047 1.00 0.00 O ATOM 0 H ASP A 76 -8.160 0.114 -5.384 1.00 0.00 H new ATOM 0 HA ASP A 76 -8.632 -1.397 -7.912 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -9.380 1.066 -7.908 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -7.700 1.496 -7.656 1.00 0.00 H new ATOM 1138 N ARG A 77 -6.285 -2.233 -7.647 1.00 0.00 N ATOM 1139 CA ARG A 77 -4.886 -2.696 -7.758 1.00 0.00 C ATOM 1140 C ARG A 77 -4.316 -2.338 -9.161 1.00 0.00 C ATOM 1141 O ARG A 77 -4.399 -3.144 -10.083 1.00 0.00 O ATOM 1142 CB ARG A 77 -4.854 -4.240 -7.508 1.00 0.00 C ATOM 1143 CG ARG A 77 -3.456 -4.940 -7.589 1.00 0.00 C ATOM 1144 CD ARG A 77 -3.460 -6.202 -8.494 1.00 0.00 C ATOM 1145 NE ARG A 77 -3.897 -5.872 -9.869 1.00 0.00 N ATOM 1146 CZ ARG A 77 -3.542 -6.466 -10.986 1.00 0.00 C ATOM 1147 NH1 ARG A 77 -2.887 -7.578 -10.998 1.00 0.00 N ATOM 1148 NH2 ARG A 77 -3.922 -5.945 -12.103 1.00 0.00 N ATOM 0 H ARG A 77 -6.976 -2.957 -7.846 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.261 -2.201 -7.014 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -5.274 -4.433 -6.521 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -5.514 -4.715 -8.233 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -2.722 -4.230 -7.969 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -3.138 -5.221 -6.585 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -2.461 -6.636 -8.521 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -4.124 -6.955 -8.069 1.00 0.00 H new ATOM 0 HE ARG A 77 -4.549 -5.093 -9.960 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -2.627 -8.026 -10.119 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -2.629 -8.009 -11.886 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -4.483 -5.093 -12.104 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -3.661 -6.385 -12.986 1.00 0.00 H new ATOM 1162 N TRP A 78 -3.743 -1.121 -9.299 1.00 0.00 N ATOM 1163 CA TRP A 78 -3.090 -0.632 -10.560 1.00 0.00 C ATOM 1164 C TRP A 78 -2.299 0.669 -10.280 1.00 0.00 C ATOM 1165 O TRP A 78 -2.879 1.663 -9.828 1.00 0.00 O ATOM 1166 CB TRP A 78 -4.109 -0.361 -11.734 1.00 0.00 C ATOM 1167 CG TRP A 78 -4.503 -1.579 -12.549 1.00 0.00 C ATOM 1168 CD1 TRP A 78 -3.676 -2.356 -13.319 1.00 0.00 C ATOM 1169 CD2 TRP A 78 -5.816 -2.152 -12.677 1.00 0.00 C ATOM 1170 NE1 TRP A 78 -4.390 -3.377 -13.895 1.00 0.00 N ATOM 1171 CE2 TRP A 78 -5.705 -3.272 -13.521 1.00 0.00 C ATOM 1172 CE3 TRP A 78 -7.067 -1.828 -12.149 1.00 0.00 C ATOM 1173 CZ2 TRP A 78 -6.801 -4.065 -13.854 1.00 0.00 C ATOM 1174 CZ3 TRP A 78 -8.156 -2.614 -12.476 1.00 0.00 C ATOM 1175 CH2 TRP A 78 -8.017 -3.725 -13.321 1.00 0.00 C ATOM 0 H TRP A 78 -3.714 -0.438 -8.542 1.00 0.00 H new ATOM 0 HA TRP A 78 -2.425 -1.433 -10.883 1.00 0.00 H new ATOM 0 HB2 TRP A 78 -5.012 0.081 -11.313 1.00 0.00 H new ATOM 0 HB3 TRP A 78 -3.675 0.379 -12.406 1.00 0.00 H new ATOM 0 HD1 TRP A 78 -2.617 -2.189 -13.453 1.00 0.00 H new ATOM 0 HE1 TRP A 78 -4.004 -4.099 -14.504 1.00 0.00 H new ATOM 0 HE3 TRP A 78 -7.182 -0.976 -11.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 -6.696 -4.917 -14.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 -9.128 -2.369 -12.075 1.00 0.00 H new ATOM 0 HH2 TRP A 78 -8.885 -4.324 -13.556 1.00 0.00 H new ATOM 1186 N CYS A 79 -0.967 0.634 -10.548 1.00 0.00 N ATOM 1187 CA CYS A 79 -0.048 1.817 -10.465 1.00 0.00 C ATOM 1188 C CYS A 79 -0.118 2.546 -9.087 1.00 0.00 C ATOM 1189 O CYS A 79 0.196 3.740 -8.977 1.00 0.00 O ATOM 1190 CB CYS A 79 -0.334 2.799 -11.630 1.00 0.00 C ATOM 1191 SG CYS A 79 0.854 4.167 -11.766 1.00 0.00 S ATOM 0 H CYS A 79 -0.489 -0.222 -10.831 1.00 0.00 H new ATOM 0 HA CYS A 79 0.970 1.439 -10.557 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -0.337 2.242 -12.567 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -1.334 3.213 -11.503 1.00 0.00 H new ATOM 0 HG CYS A 79 1.123 4.628 -10.580 1.00 0.00 H new ATOM 1197 N LEU A 80 -0.495 1.785 -8.041 1.00 0.00 N ATOM 1198 CA LEU A 80 -0.692 2.290 -6.671 1.00 0.00 C ATOM 1199 C LEU A 80 0.632 2.846 -6.087 1.00 0.00 C ATOM 1200 O LEU A 80 1.677 2.196 -6.163 1.00 0.00 O ATOM 1201 CB LEU A 80 -1.295 1.146 -5.787 1.00 0.00 C ATOM 1202 CG LEU A 80 -1.737 1.472 -4.304 1.00 0.00 C ATOM 1203 CD1 LEU A 80 -0.556 1.444 -3.306 1.00 0.00 C ATOM 1204 CD2 LEU A 80 -2.523 2.805 -4.232 1.00 0.00 C ATOM 0 H LEU A 80 -0.674 0.785 -8.128 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.395 3.123 -6.684 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -2.166 0.751 -6.310 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.559 0.343 -5.742 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.410 0.672 -3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.920 1.675 -2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.102 0.453 -3.307 1.00 0.00 H new ATOM 0 HD13 LEU A 80 0.188 2.184 -3.601 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -2.813 3.001 -3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -1.894 3.618 -4.593 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.416 2.735 -4.853 1.00 0.00 H new ATOM 1216 N CYS A 81 0.558 4.063 -5.515 1.00 0.00 N ATOM 1217 CA CYS A 81 1.706 4.741 -4.886 1.00 0.00 C ATOM 1218 C CYS A 81 2.233 3.946 -3.669 1.00 0.00 C ATOM 1219 O CYS A 81 1.633 3.979 -2.585 1.00 0.00 O ATOM 1220 CB CYS A 81 1.304 6.168 -4.463 1.00 0.00 C ATOM 1221 SG CYS A 81 2.606 7.079 -3.598 1.00 0.00 S ATOM 0 H CYS A 81 -0.305 4.606 -5.476 1.00 0.00 H new ATOM 0 HA CYS A 81 2.512 4.797 -5.618 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.011 6.729 -5.350 1.00 0.00 H new ATOM 0 HB3 CYS A 81 0.427 6.110 -3.819 1.00 0.00 H new ATOM 0 HG CYS A 81 2.173 8.265 -3.287 1.00 0.00 H new ATOM 1227 N ALA A 82 3.349 3.210 -3.882 1.00 0.00 N ATOM 1228 CA ALA A 82 4.015 2.397 -2.830 1.00 0.00 C ATOM 1229 C ALA A 82 4.465 3.256 -1.619 1.00 0.00 C ATOM 1230 O ALA A 82 4.592 2.746 -0.509 1.00 0.00 O ATOM 1231 CB ALA A 82 5.216 1.635 -3.423 1.00 0.00 C ATOM 0 H ALA A 82 3.815 3.161 -4.788 1.00 0.00 H new ATOM 0 HA ALA A 82 3.280 1.681 -2.462 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.694 1.044 -2.642 1.00 0.00 H new ATOM 0 HB2 ALA A 82 4.871 0.974 -4.218 1.00 0.00 H new ATOM 0 HB3 ALA A 82 5.934 2.347 -3.830 1.00 0.00 H new ATOM 1237 N SER A 83 4.710 4.559 -1.866 1.00 0.00 N ATOM 1238 CA SER A 83 5.039 5.549 -0.812 1.00 0.00 C ATOM 1239 C SER A 83 3.826 5.848 0.103 1.00 0.00 C ATOM 1240 O SER A 83 3.989 6.023 1.308 1.00 0.00 O ATOM 1241 CB SER A 83 5.529 6.866 -1.454 1.00 0.00 C ATOM 1242 OG SER A 83 6.680 6.653 -2.258 1.00 0.00 O ATOM 0 H SER A 83 4.686 4.959 -2.804 1.00 0.00 H new ATOM 0 HA SER A 83 5.828 5.115 -0.198 1.00 0.00 H new ATOM 0 HB2 SER A 83 4.732 7.294 -2.062 1.00 0.00 H new ATOM 0 HB3 SER A 83 5.758 7.590 -0.672 1.00 0.00 H new ATOM 0 HG SER A 83 6.966 7.504 -2.652 1.00 0.00 H new ATOM 1248 N ARG A 84 2.621 5.945 -0.497 1.00 0.00 N ATOM 1249 CA ARG A 84 1.358 6.217 0.248 1.00 0.00 C ATOM 1250 C ARG A 84 0.875 4.956 1.024 1.00 0.00 C ATOM 1251 O ARG A 84 0.286 5.066 2.109 1.00 0.00 O ATOM 1252 CB ARG A 84 0.262 6.737 -0.726 1.00 0.00 C ATOM 1253 CG ARG A 84 -0.993 7.333 -0.036 1.00 0.00 C ATOM 1254 CD ARG A 84 -1.957 8.019 -1.027 1.00 0.00 C ATOM 1255 NE ARG A 84 -1.314 9.129 -1.770 1.00 0.00 N ATOM 1256 CZ ARG A 84 -1.944 10.138 -2.348 1.00 0.00 C ATOM 1257 NH1 ARG A 84 -3.227 10.298 -2.231 1.00 0.00 N ATOM 1258 NH2 ARG A 84 -1.268 11.010 -3.022 1.00 0.00 N ATOM 0 H ARG A 84 2.489 5.839 -1.503 1.00 0.00 H new ATOM 0 HA ARG A 84 1.556 6.993 0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 84 0.701 7.499 -1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -0.051 5.915 -1.370 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -1.524 6.539 0.488 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -0.678 8.056 0.716 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -2.330 7.280 -1.736 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -2.820 8.403 -0.483 1.00 0.00 H new ATOM 0 HE ARG A 84 -0.297 9.113 -1.842 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -3.776 9.636 -1.682 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -3.686 11.086 -2.688 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -0.256 10.917 -3.105 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -1.747 11.791 -3.471 1.00 0.00 H new ATOM 1272 N TRP A 85 1.143 3.763 0.453 1.00 0.00 N ATOM 1273 CA TRP A 85 0.926 2.460 1.136 1.00 0.00 C ATOM 1274 C TRP A 85 1.890 2.351 2.366 1.00 0.00 C ATOM 1275 O TRP A 85 1.466 1.994 3.476 1.00 0.00 O ATOM 1276 CB TRP A 85 1.090 1.284 0.100 1.00 0.00 C ATOM 1277 CG TRP A 85 1.695 0.012 0.654 1.00 0.00 C ATOM 1278 CD1 TRP A 85 2.895 -0.526 0.305 1.00 0.00 C ATOM 1279 CD2 TRP A 85 1.154 -0.859 1.668 1.00 0.00 C ATOM 1280 NE1 TRP A 85 3.163 -1.624 1.076 1.00 0.00 N ATOM 1281 CE2 TRP A 85 2.108 -1.858 1.906 1.00 0.00 C ATOM 1282 CE3 TRP A 85 -0.026 -0.875 2.407 1.00 0.00 C ATOM 1283 CZ2 TRP A 85 1.916 -2.868 2.849 1.00 0.00 C ATOM 1284 CZ3 TRP A 85 -0.214 -1.876 3.334 1.00 0.00 C ATOM 1285 CH2 TRP A 85 0.754 -2.856 3.555 1.00 0.00 C ATOM 0 H TRP A 85 1.515 3.671 -0.492 1.00 0.00 H new ATOM 0 HA TRP A 85 -0.090 2.389 1.525 1.00 0.00 H new ATOM 0 HB2 TRP A 85 0.110 1.049 -0.316 1.00 0.00 H new ATOM 0 HB3 TRP A 85 1.711 1.633 -0.725 1.00 0.00 H new ATOM 0 HD1 TRP A 85 3.543 -0.142 -0.469 1.00 0.00 H new ATOM 0 HE1 TRP A 85 4.017 -2.180 1.036 1.00 0.00 H new ATOM 0 HE3 TRP A 85 -0.780 -0.116 2.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 85 2.663 -3.631 3.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 85 -1.132 -1.903 3.903 1.00 0.00 H new ATOM 0 HH2 TRP A 85 0.577 -3.618 4.300 1.00 0.00 H new ATOM 1296 N GLN A 86 3.175 2.691 2.135 1.00 0.00 N ATOM 1297 CA GLN A 86 4.222 2.768 3.192 1.00 0.00 C ATOM 1298 C GLN A 86 3.825 3.757 4.316 1.00 0.00 C ATOM 1299 O GLN A 86 3.960 3.454 5.500 1.00 0.00 O ATOM 1300 CB GLN A 86 5.572 3.204 2.551 1.00 0.00 C ATOM 1301 CG GLN A 86 6.769 3.371 3.525 1.00 0.00 C ATOM 1302 CD GLN A 86 7.139 2.102 4.300 1.00 0.00 C ATOM 1303 OE1 GLN A 86 7.952 1.297 3.856 1.00 0.00 O ATOM 1304 NE2 GLN A 86 6.548 1.914 5.466 1.00 0.00 N ATOM 0 H GLN A 86 3.524 2.923 1.205 1.00 0.00 H new ATOM 0 HA GLN A 86 4.327 1.781 3.642 1.00 0.00 H new ATOM 0 HB2 GLN A 86 5.846 2.469 1.794 1.00 0.00 H new ATOM 0 HB3 GLN A 86 5.416 4.151 2.034 1.00 0.00 H new ATOM 0 HG2 GLN A 86 7.639 3.702 2.958 1.00 0.00 H new ATOM 0 HG3 GLN A 86 6.534 4.161 4.238 1.00 0.00 H new ATOM 0 HE21 GLN A 86 5.876 2.598 5.813 1.00 0.00 H new ATOM 0 HE22 GLN A 86 6.764 1.085 6.019 1.00 0.00 H new ATOM 1313 N GLU A 87 3.315 4.927 3.902 1.00 0.00 N ATOM 1314 CA GLU A 87 2.868 6.007 4.814 1.00 0.00 C ATOM 1315 C GLU A 87 1.731 5.525 5.746 1.00 0.00 C ATOM 1316 O GLU A 87 1.659 5.929 6.910 1.00 0.00 O ATOM 1317 CB GLU A 87 2.421 7.238 3.974 1.00 0.00 C ATOM 1318 CG GLU A 87 1.952 8.461 4.789 1.00 0.00 C ATOM 1319 CD GLU A 87 1.625 9.679 3.901 1.00 0.00 C ATOM 1320 OE1 GLU A 87 0.485 9.778 3.389 1.00 0.00 O ATOM 1321 OE2 GLU A 87 2.521 10.529 3.688 1.00 0.00 O ATOM 0 H GLU A 87 3.197 5.159 2.916 1.00 0.00 H new ATOM 0 HA GLU A 87 3.702 6.295 5.454 1.00 0.00 H new ATOM 0 HB2 GLU A 87 3.252 7.544 3.338 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.610 6.931 3.313 1.00 0.00 H new ATOM 0 HG2 GLU A 87 1.068 8.190 5.367 1.00 0.00 H new ATOM 0 HG3 GLU A 87 2.728 8.735 5.504 1.00 0.00 H new ATOM 1328 N ALA A 88 0.861 4.642 5.217 1.00 0.00 N ATOM 1329 CA ALA A 88 -0.218 4.013 6.000 1.00 0.00 C ATOM 1330 C ALA A 88 0.344 3.055 7.090 1.00 0.00 C ATOM 1331 O ALA A 88 -0.174 3.011 8.208 1.00 0.00 O ATOM 1332 CB ALA A 88 -1.197 3.278 5.071 1.00 0.00 C ATOM 0 H ALA A 88 0.887 4.347 4.241 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.760 4.805 6.517 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.987 2.819 5.665 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.636 3.988 4.370 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.663 2.505 4.518 1.00 0.00 H new ATOM 1338 N PHE A 89 1.409 2.300 6.762 1.00 0.00 N ATOM 1339 CA PHE A 89 2.085 1.399 7.733 1.00 0.00 C ATOM 1340 C PHE A 89 2.777 2.219 8.852 1.00 0.00 C ATOM 1341 O PHE A 89 2.739 1.849 10.030 1.00 0.00 O ATOM 1342 CB PHE A 89 3.107 0.491 6.999 1.00 0.00 C ATOM 1343 CG PHE A 89 3.615 -0.710 7.818 1.00 0.00 C ATOM 1344 CD1 PHE A 89 4.718 -0.599 8.675 1.00 0.00 C ATOM 1345 CD2 PHE A 89 3.003 -1.965 7.707 1.00 0.00 C ATOM 1346 CE1 PHE A 89 5.182 -1.692 9.389 1.00 0.00 C ATOM 1347 CE2 PHE A 89 3.471 -3.052 8.426 1.00 0.00 C ATOM 1348 CZ PHE A 89 4.559 -2.917 9.263 1.00 0.00 C ATOM 0 H PHE A 89 1.826 2.292 5.831 1.00 0.00 H new ATOM 0 HA PHE A 89 1.333 0.763 8.200 1.00 0.00 H new ATOM 0 HB2 PHE A 89 2.648 0.119 6.083 1.00 0.00 H new ATOM 0 HB3 PHE A 89 3.963 1.098 6.703 1.00 0.00 H new ATOM 0 HD1 PHE A 89 5.215 0.354 8.781 1.00 0.00 H new ATOM 0 HD2 PHE A 89 2.154 -2.087 7.051 1.00 0.00 H new ATOM 0 HE1 PHE A 89 6.033 -1.585 10.045 1.00 0.00 H new ATOM 0 HE2 PHE A 89 2.982 -4.010 8.331 1.00 0.00 H new ATOM 0 HZ PHE A 89 4.923 -3.769 9.819 1.00 0.00 H new ATOM 1358 N GLU A 90 3.390 3.346 8.454 1.00 0.00 N ATOM 1359 CA GLU A 90 4.040 4.302 9.383 1.00 0.00 C ATOM 1360 C GLU A 90 2.988 5.050 10.259 1.00 0.00 C ATOM 1361 O GLU A 90 3.275 5.449 11.392 1.00 0.00 O ATOM 1362 CB GLU A 90 4.903 5.301 8.565 1.00 0.00 C ATOM 1363 CG GLU A 90 6.005 4.630 7.716 1.00 0.00 C ATOM 1364 CD GLU A 90 6.823 5.629 6.874 1.00 0.00 C ATOM 1365 OE1 GLU A 90 6.258 6.228 5.931 1.00 0.00 O ATOM 1366 OE2 GLU A 90 8.029 5.820 7.151 1.00 0.00 O ATOM 0 H GLU A 90 3.452 3.626 7.475 1.00 0.00 H new ATOM 0 HA GLU A 90 4.684 3.749 10.067 1.00 0.00 H new ATOM 0 HB2 GLU A 90 4.250 5.875 7.907 1.00 0.00 H new ATOM 0 HB3 GLU A 90 5.368 6.010 9.250 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.680 4.084 8.376 1.00 0.00 H new ATOM 0 HG3 GLU A 90 5.546 3.897 7.052 1.00 0.00 H new ATOM 1373 N ALA A 91 1.767 5.212 9.712 1.00 0.00 N ATOM 1374 CA ALA A 91 0.598 5.773 10.444 1.00 0.00 C ATOM 1375 C ALA A 91 -0.098 4.705 11.335 1.00 0.00 C ATOM 1376 O ALA A 91 -1.037 5.022 12.080 1.00 0.00 O ATOM 1377 CB ALA A 91 -0.403 6.374 9.441 1.00 0.00 C ATOM 0 H ALA A 91 1.556 4.959 8.747 1.00 0.00 H new ATOM 0 HA ALA A 91 0.962 6.557 11.108 1.00 0.00 H new ATOM 0 HB1 ALA A 91 -1.257 6.784 9.980 1.00 0.00 H new ATOM 0 HB2 ALA A 91 0.083 7.168 8.874 1.00 0.00 H new ATOM 0 HB3 ALA A 91 -0.744 5.597 8.758 1.00 0.00 H new ATOM 1383 N GLY A 92 0.362 3.437 11.230 1.00 0.00 N ATOM 1384 CA GLY A 92 -0.160 2.317 12.041 1.00 0.00 C ATOM 1385 C GLY A 92 -1.298 1.531 11.372 1.00 0.00 C ATOM 1386 O GLY A 92 -1.551 0.377 11.733 1.00 0.00 O ATOM 0 H GLY A 92 1.102 3.164 10.583 1.00 0.00 H new ATOM 0 HA2 GLY A 92 0.658 1.632 12.263 1.00 0.00 H new ATOM 0 HA3 GLY A 92 -0.515 2.708 12.994 1.00 0.00 H new ATOM 1390 N MET A 93 -1.968 2.164 10.395 1.00 0.00 N ATOM 1391 CA MET A 93 -3.139 1.586 9.677 1.00 0.00 C ATOM 1392 C MET A 93 -2.736 0.416 8.709 1.00 0.00 C ATOM 1393 O MET A 93 -2.750 -0.747 9.130 1.00 0.00 O ATOM 1394 CB MET A 93 -3.971 2.726 8.965 1.00 0.00 C ATOM 1395 CG MET A 93 -3.131 3.891 8.403 1.00 0.00 C ATOM 1396 SD MET A 93 -4.073 5.193 7.577 1.00 0.00 S ATOM 1397 CE MET A 93 -4.656 4.358 6.106 1.00 0.00 C ATOM 0 H MET A 93 -1.718 3.099 10.072 1.00 0.00 H new ATOM 0 HA MET A 93 -3.792 1.125 10.418 1.00 0.00 H new ATOM 0 HB2 MET A 93 -4.542 2.283 8.149 1.00 0.00 H new ATOM 0 HB3 MET A 93 -4.692 3.128 9.677 1.00 0.00 H new ATOM 0 HG2 MET A 93 -2.566 4.337 9.221 1.00 0.00 H new ATOM 0 HG3 MET A 93 -2.405 3.487 7.697 1.00 0.00 H new ATOM 0 HE1 MET A 93 -4.416 4.958 5.228 1.00 0.00 H new ATOM 0 HE2 MET A 93 -4.172 3.385 6.024 1.00 0.00 H new ATOM 0 HE3 MET A 93 -5.736 4.222 6.169 1.00 0.00 H new ATOM 1407 N ALA A 94 -2.375 0.739 7.437 1.00 0.00 N ATOM 1408 CA ALA A 94 -1.930 -0.241 6.398 1.00 0.00 C ATOM 1409 C ALA A 94 -3.005 -1.323 6.013 1.00 0.00 C ATOM 1410 O ALA A 94 -3.360 -2.173 6.832 1.00 0.00 O ATOM 1411 CB ALA A 94 -0.601 -0.916 6.800 1.00 0.00 C ATOM 0 H ALA A 94 -2.384 1.700 7.096 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.778 0.355 5.498 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.303 -1.623 6.026 1.00 0.00 H new ATOM 0 HB2 ALA A 94 0.172 -0.157 6.915 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -0.733 -1.446 7.743 1.00 0.00 H new ATOM 1417 N PRO A 95 -3.548 -1.295 4.747 1.00 0.00 N ATOM 1418 CA PRO A 95 -4.428 -2.387 4.195 1.00 0.00 C ATOM 1419 C PRO A 95 -3.675 -3.744 3.959 1.00 0.00 C ATOM 1420 O PRO A 95 -2.470 -3.829 4.200 1.00 0.00 O ATOM 1421 CB PRO A 95 -4.926 -1.784 2.839 1.00 0.00 C ATOM 1422 CG PRO A 95 -4.634 -0.318 2.927 1.00 0.00 C ATOM 1423 CD PRO A 95 -3.395 -0.189 3.772 1.00 0.00 C ATOM 0 HA PRO A 95 -5.225 -2.649 4.891 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -4.409 -2.238 1.993 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -5.991 -1.965 2.696 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -4.476 0.108 1.936 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -5.469 0.220 3.376 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -2.487 -0.296 3.178 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -3.341 0.781 4.266 1.00 0.00 H new ATOM 1431 N PRO A 96 -4.376 -4.850 3.520 1.00 0.00 N ATOM 1432 CA PRO A 96 -3.700 -6.064 2.995 1.00 0.00 C ATOM 1433 C PRO A 96 -3.296 -5.903 1.498 1.00 0.00 C ATOM 1434 O PRO A 96 -4.093 -5.428 0.674 1.00 0.00 O ATOM 1435 CB PRO A 96 -4.757 -7.200 3.189 1.00 0.00 C ATOM 1436 CG PRO A 96 -5.975 -6.544 3.799 1.00 0.00 C ATOM 1437 CD PRO A 96 -5.846 -5.053 3.549 1.00 0.00 C ATOM 0 HA PRO A 96 -2.764 -6.272 3.513 1.00 0.00 H new ATOM 0 HB2 PRO A 96 -5.004 -7.669 2.236 1.00 0.00 H new ATOM 0 HB3 PRO A 96 -4.370 -7.984 3.840 1.00 0.00 H new ATOM 0 HG2 PRO A 96 -6.889 -6.933 3.350 1.00 0.00 H new ATOM 0 HG3 PRO A 96 -6.031 -6.753 4.867 1.00 0.00 H new ATOM 0 HD2 PRO A 96 -6.314 -4.759 2.609 1.00 0.00 H new ATOM 0 HD3 PRO A 96 -6.320 -4.468 4.338 1.00 0.00 H new ATOM 1445 N VAL A 97 -2.055 -6.297 1.157 1.00 0.00 N ATOM 1446 CA VAL A 97 -1.526 -6.264 -0.234 1.00 0.00 C ATOM 1447 C VAL A 97 -1.060 -7.680 -0.663 1.00 0.00 C ATOM 1448 O VAL A 97 -0.558 -8.448 0.152 1.00 0.00 O ATOM 1449 CB VAL A 97 -0.360 -5.198 -0.378 1.00 0.00 C ATOM 1450 CG1 VAL A 97 0.752 -5.403 0.680 1.00 0.00 C ATOM 1451 CG2 VAL A 97 0.237 -5.182 -1.811 1.00 0.00 C ATOM 0 H VAL A 97 -1.382 -6.650 1.837 1.00 0.00 H new ATOM 0 HA VAL A 97 -2.328 -5.954 -0.903 1.00 0.00 H new ATOM 0 HB VAL A 97 -0.811 -4.223 -0.195 1.00 0.00 H new ATOM 0 HG11 VAL A 97 1.528 -4.650 0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 97 0.326 -5.307 1.679 1.00 0.00 H new ATOM 0 HG13 VAL A 97 1.185 -6.397 0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 97 1.032 -4.438 -1.866 1.00 0.00 H new ATOM 0 HG22 VAL A 97 0.643 -6.166 -2.047 1.00 0.00 H new ATOM 0 HG23 VAL A 97 -0.545 -4.931 -2.528 1.00 0.00 H new ATOM 1461 N VAL A 98 -1.265 -8.031 -1.946 1.00 0.00 N ATOM 1462 CA VAL A 98 -0.906 -9.365 -2.492 1.00 0.00 C ATOM 1463 C VAL A 98 0.513 -9.360 -3.159 1.00 0.00 C ATOM 1464 O VAL A 98 0.766 -8.618 -4.116 1.00 0.00 O ATOM 1465 CB VAL A 98 -2.032 -9.872 -3.485 1.00 0.00 C ATOM 1466 CG1 VAL A 98 -2.315 -8.854 -4.623 1.00 0.00 C ATOM 1467 CG2 VAL A 98 -1.703 -11.277 -4.049 1.00 0.00 C ATOM 0 H VAL A 98 -1.682 -7.405 -2.635 1.00 0.00 H new ATOM 0 HA VAL A 98 -0.849 -10.070 -1.662 1.00 0.00 H new ATOM 0 HB VAL A 98 -2.949 -9.957 -2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 98 -3.094 -9.247 -5.277 1.00 0.00 H new ATOM 0 HG12 VAL A 98 -2.646 -7.909 -4.192 1.00 0.00 H new ATOM 0 HG13 VAL A 98 -1.405 -8.691 -5.200 1.00 0.00 H new ATOM 0 HG21 VAL A 98 -2.497 -11.592 -4.726 1.00 0.00 H new ATOM 0 HG22 VAL A 98 -0.758 -11.239 -4.591 1.00 0.00 H new ATOM 0 HG23 VAL A 98 -1.622 -11.989 -3.228 1.00 0.00 H new ATOM 1477 N LEU A 99 1.426 -10.213 -2.628 1.00 0.00 N ATOM 1478 CA LEU A 99 2.847 -10.306 -3.077 1.00 0.00 C ATOM 1479 C LEU A 99 2.996 -10.712 -4.559 1.00 0.00 C ATOM 1480 O LEU A 99 3.756 -10.096 -5.314 1.00 0.00 O ATOM 1481 CB LEU A 99 3.613 -11.330 -2.199 1.00 0.00 C ATOM 1482 CG LEU A 99 3.736 -10.966 -0.696 1.00 0.00 C ATOM 1483 CD1 LEU A 99 4.469 -12.063 0.092 1.00 0.00 C ATOM 1484 CD2 LEU A 99 4.408 -9.592 -0.510 1.00 0.00 C ATOM 0 H LEU A 99 1.200 -10.860 -1.873 1.00 0.00 H new ATOM 0 HA LEU A 99 3.267 -9.306 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 99 3.115 -12.296 -2.281 1.00 0.00 H new ATOM 0 HB3 LEU A 99 4.616 -11.453 -2.608 1.00 0.00 H new ATOM 0 HG LEU A 99 2.727 -10.897 -0.290 1.00 0.00 H new ATOM 0 HD11 LEU A 99 4.537 -11.774 1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 99 3.919 -13.000 0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 99 5.472 -12.194 -0.314 1.00 0.00 H new ATOM 0 HD21 LEU A 99 4.481 -9.363 0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 99 5.407 -9.614 -0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 99 3.812 -8.826 -1.006 1.00 0.00 H new ATOM 1496 N GLN A 100 2.231 -11.740 -4.960 1.00 0.00 N ATOM 1497 CA GLN A 100 2.340 -12.387 -6.297 1.00 0.00 C ATOM 1498 C GLN A 100 1.726 -11.536 -7.450 1.00 0.00 C ATOM 1499 O GLN A 100 1.523 -12.041 -8.560 1.00 0.00 O ATOM 1500 CB GLN A 100 1.691 -13.803 -6.217 1.00 0.00 C ATOM 1501 CG GLN A 100 0.221 -13.812 -5.736 1.00 0.00 C ATOM 1502 CD GLN A 100 -0.331 -15.213 -5.462 1.00 0.00 C ATOM 1503 OE1 GLN A 100 -0.225 -15.728 -4.352 1.00 0.00 O ATOM 1504 NE2 GLN A 100 -0.935 -15.827 -6.454 1.00 0.00 N ATOM 0 H GLN A 100 1.511 -12.156 -4.368 1.00 0.00 H new ATOM 0 HA GLN A 100 3.397 -12.474 -6.548 1.00 0.00 H new ATOM 0 HB2 GLN A 100 1.740 -14.267 -7.202 1.00 0.00 H new ATOM 0 HB3 GLN A 100 2.284 -14.422 -5.544 1.00 0.00 H new ATOM 0 HG2 GLN A 100 0.143 -13.216 -4.826 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -0.401 -13.328 -6.489 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -1.008 -15.374 -7.365 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -1.331 -16.756 -6.313 1.00 0.00 H new ATOM 1513 N SER A 101 1.463 -10.239 -7.185 1.00 0.00 N ATOM 1514 CA SER A 101 0.974 -9.278 -8.203 1.00 0.00 C ATOM 1515 C SER A 101 1.687 -7.898 -8.095 1.00 0.00 C ATOM 1516 O SER A 101 1.467 -7.023 -8.934 1.00 0.00 O ATOM 1517 CB SER A 101 -0.555 -9.108 -8.052 1.00 0.00 C ATOM 1518 OG SER A 101 -1.108 -8.330 -9.099 1.00 0.00 O ATOM 0 H SER A 101 1.583 -9.826 -6.260 1.00 0.00 H new ATOM 0 HA SER A 101 1.207 -9.680 -9.189 1.00 0.00 H new ATOM 0 HB2 SER A 101 -1.030 -10.089 -8.040 1.00 0.00 H new ATOM 0 HB3 SER A 101 -0.775 -8.636 -7.094 1.00 0.00 H new ATOM 0 HG SER A 101 -0.469 -7.635 -9.362 1.00 0.00 H new ATOM 1524 N THR A 102 2.534 -7.706 -7.063 1.00 0.00 N ATOM 1525 CA THR A 102 3.273 -6.432 -6.846 1.00 0.00 C ATOM 1526 C THR A 102 4.656 -6.469 -7.546 1.00 0.00 C ATOM 1527 O THR A 102 5.448 -7.387 -7.297 1.00 0.00 O ATOM 1528 CB THR A 102 3.463 -6.153 -5.310 1.00 0.00 C ATOM 1529 OG1 THR A 102 2.184 -6.163 -4.651 1.00 0.00 O ATOM 1530 CG2 THR A 102 4.159 -4.805 -5.029 1.00 0.00 C ATOM 0 H THR A 102 2.728 -8.418 -6.359 1.00 0.00 H new ATOM 0 HA THR A 102 2.681 -5.627 -7.281 1.00 0.00 H new ATOM 0 HB THR A 102 4.105 -6.945 -4.923 1.00 0.00 H new ATOM 0 HG1 THR A 102 1.868 -7.087 -4.564 1.00 0.00 H new ATOM 0 HG21 THR A 102 4.263 -4.667 -3.953 1.00 0.00 H new ATOM 0 HG22 THR A 102 5.146 -4.801 -5.492 1.00 0.00 H new ATOM 0 HG23 THR A 102 3.561 -3.993 -5.443 1.00 0.00 H new ATOM 1538 N GLU A 103 4.931 -5.481 -8.430 1.00 0.00 N ATOM 1539 CA GLU A 103 6.253 -5.340 -9.105 1.00 0.00 C ATOM 1540 C GLU A 103 7.391 -4.984 -8.102 1.00 0.00 C ATOM 1541 O GLU A 103 7.146 -4.370 -7.056 1.00 0.00 O ATOM 1542 CB GLU A 103 6.198 -4.262 -10.235 1.00 0.00 C ATOM 1543 CG GLU A 103 5.362 -4.628 -11.490 1.00 0.00 C ATOM 1544 CD GLU A 103 3.837 -4.651 -11.280 1.00 0.00 C ATOM 1545 OE1 GLU A 103 3.326 -3.808 -10.508 1.00 0.00 O ATOM 1546 OE2 GLU A 103 3.142 -5.471 -11.922 1.00 0.00 O ATOM 0 H GLU A 103 4.255 -4.765 -8.696 1.00 0.00 H new ATOM 0 HA GLU A 103 6.479 -6.311 -9.545 1.00 0.00 H new ATOM 0 HB2 GLU A 103 5.796 -3.342 -9.812 1.00 0.00 H new ATOM 0 HB3 GLU A 103 7.218 -4.047 -10.553 1.00 0.00 H new ATOM 0 HG2 GLU A 103 5.593 -3.914 -12.281 1.00 0.00 H new ATOM 0 HG3 GLU A 103 5.678 -5.609 -11.844 1.00 0.00 H new ATOM 1553 N LYS A 104 8.647 -5.344 -8.464 1.00 0.00 N ATOM 1554 CA LYS A 104 9.851 -5.124 -7.606 1.00 0.00 C ATOM 1555 C LYS A 104 10.170 -3.603 -7.444 1.00 0.00 C ATOM 1556 O LYS A 104 10.835 -3.202 -6.483 1.00 0.00 O ATOM 1557 CB LYS A 104 11.060 -5.931 -8.202 1.00 0.00 C ATOM 1558 CG LYS A 104 12.272 -6.185 -7.249 1.00 0.00 C ATOM 1559 CD LYS A 104 13.270 -5.001 -7.156 1.00 0.00 C ATOM 1560 CE LYS A 104 14.344 -5.217 -6.078 1.00 0.00 C ATOM 1561 NZ LYS A 104 15.217 -6.389 -6.367 1.00 0.00 N ATOM 0 H LYS A 104 8.860 -5.794 -9.354 1.00 0.00 H new ATOM 0 HA LYS A 104 9.652 -5.494 -6.600 1.00 0.00 H new ATOM 0 HB2 LYS A 104 10.689 -6.897 -8.545 1.00 0.00 H new ATOM 0 HB3 LYS A 104 11.424 -5.399 -9.081 1.00 0.00 H new ATOM 0 HG2 LYS A 104 11.894 -6.406 -6.251 1.00 0.00 H new ATOM 0 HG3 LYS A 104 12.808 -7.071 -7.590 1.00 0.00 H new ATOM 0 HD2 LYS A 104 13.754 -4.861 -8.123 1.00 0.00 H new ATOM 0 HD3 LYS A 104 12.722 -4.084 -6.939 1.00 0.00 H new ATOM 0 HE2 LYS A 104 14.959 -4.321 -5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 104 13.860 -5.358 -5.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 15.923 -6.491 -5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 14.636 -7.250 -6.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 15.701 -6.245 -7.276 1.00 0.00 H new ATOM 1575 N SER A 105 9.633 -2.761 -8.362 1.00 0.00 N ATOM 1576 CA SER A 105 9.778 -1.273 -8.309 1.00 0.00 C ATOM 1577 C SER A 105 9.262 -0.688 -6.967 1.00 0.00 C ATOM 1578 O SER A 105 9.723 0.373 -6.523 1.00 0.00 O ATOM 1579 CB SER A 105 9.027 -0.621 -9.500 1.00 0.00 C ATOM 1580 OG SER A 105 9.157 0.796 -9.505 1.00 0.00 O ATOM 0 H SER A 105 9.088 -3.087 -9.160 1.00 0.00 H new ATOM 0 HA SER A 105 10.841 -1.043 -8.381 1.00 0.00 H new ATOM 0 HB2 SER A 105 9.415 -1.023 -10.436 1.00 0.00 H new ATOM 0 HB3 SER A 105 7.971 -0.887 -9.452 1.00 0.00 H new ATOM 0 HG SER A 105 8.671 1.166 -10.271 1.00 0.00 H new ATOM 1586 N ALA A 106 8.308 -1.408 -6.334 1.00 0.00 N ATOM 1587 CA ALA A 106 7.777 -1.078 -4.991 1.00 0.00 C ATOM 1588 C ALA A 106 8.888 -0.970 -3.920 1.00 0.00 C ATOM 1589 O ALA A 106 8.880 -0.041 -3.117 1.00 0.00 O ATOM 1590 CB ALA A 106 6.746 -2.134 -4.564 1.00 0.00 C ATOM 0 H ALA A 106 7.882 -2.240 -6.743 1.00 0.00 H new ATOM 0 HA ALA A 106 7.304 -0.099 -5.065 1.00 0.00 H new ATOM 0 HB1 ALA A 106 6.359 -1.886 -3.576 1.00 0.00 H new ATOM 0 HB2 ALA A 106 5.925 -2.152 -5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 106 7.221 -3.114 -4.532 1.00 0.00 H new ATOM 1596 N LEU A 107 9.856 -1.908 -3.955 1.00 0.00 N ATOM 1597 CA LEU A 107 10.924 -2.050 -2.916 1.00 0.00 C ATOM 1598 C LEU A 107 11.872 -0.819 -2.803 1.00 0.00 C ATOM 1599 O LEU A 107 12.713 -0.775 -1.901 1.00 0.00 O ATOM 1600 CB LEU A 107 11.746 -3.362 -3.143 1.00 0.00 C ATOM 1601 CG LEU A 107 11.107 -4.691 -2.609 1.00 0.00 C ATOM 1602 CD1 LEU A 107 9.740 -4.995 -3.268 1.00 0.00 C ATOM 1603 CD2 LEU A 107 12.085 -5.878 -2.777 1.00 0.00 C ATOM 0 H LEU A 107 9.929 -2.597 -4.704 1.00 0.00 H new ATOM 0 HA LEU A 107 10.401 -2.108 -1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 107 11.921 -3.474 -4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 107 12.721 -3.239 -2.672 1.00 0.00 H new ATOM 0 HG LEU A 107 10.917 -4.550 -1.545 1.00 0.00 H new ATOM 0 HD11 LEU A 107 9.340 -5.925 -2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 107 9.046 -4.181 -3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 107 9.870 -5.094 -4.346 1.00 0.00 H new ATOM 0 HD21 LEU A 107 11.620 -6.789 -2.400 1.00 0.00 H new ATOM 0 HD22 LEU A 107 12.326 -6.004 -3.832 1.00 0.00 H new ATOM 0 HD23 LEU A 107 12.999 -5.679 -2.217 1.00 0.00 H new ATOM 1615 N ARG A 108 11.741 0.162 -3.712 1.00 0.00 N ATOM 1616 CA ARG A 108 12.472 1.451 -3.613 1.00 0.00 C ATOM 1617 C ARG A 108 11.735 2.455 -2.681 1.00 0.00 C ATOM 1618 O ARG A 108 12.364 3.254 -1.980 1.00 0.00 O ATOM 1619 CB ARG A 108 12.654 2.070 -5.023 1.00 0.00 C ATOM 1620 CG ARG A 108 13.386 1.160 -6.036 1.00 0.00 C ATOM 1621 CD ARG A 108 13.718 1.899 -7.345 1.00 0.00 C ATOM 1622 NE ARG A 108 14.575 3.077 -7.100 1.00 0.00 N ATOM 1623 CZ ARG A 108 15.154 3.813 -8.018 1.00 0.00 C ATOM 1624 NH1 ARG A 108 14.996 3.569 -9.284 1.00 0.00 N ATOM 1625 NH2 ARG A 108 15.891 4.810 -7.646 1.00 0.00 N ATOM 0 H ARG A 108 11.135 0.093 -4.529 1.00 0.00 H new ATOM 0 HA ARG A 108 13.451 1.247 -3.178 1.00 0.00 H new ATOM 0 HB2 ARG A 108 11.672 2.322 -5.424 1.00 0.00 H new ATOM 0 HB3 ARG A 108 13.208 3.004 -4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 108 14.307 0.787 -5.588 1.00 0.00 H new ATOM 0 HG3 ARG A 108 12.765 0.292 -6.258 1.00 0.00 H new ATOM 0 HD2 ARG A 108 14.222 1.218 -8.031 1.00 0.00 H new ATOM 0 HD3 ARG A 108 12.794 2.214 -7.830 1.00 0.00 H new ATOM 0 HE ARG A 108 14.731 3.342 -6.127 1.00 0.00 H new ATOM 0 HH11 ARG A 108 14.410 2.790 -9.584 1.00 0.00 H new ATOM 0 HH12 ARG A 108 15.458 4.157 -9.978 1.00 0.00 H new ATOM 0 HH21 ARG A 108 16.013 5.012 -6.654 1.00 0.00 H new ATOM 0 HH22 ARG A 108 16.350 5.394 -8.345 1.00 0.00 H new ATOM 1639 N TYR A 109 10.396 2.391 -2.700 1.00 0.00 N ATOM 1640 CA TYR A 109 9.496 3.340 -1.988 1.00 0.00 C ATOM 1641 C TYR A 109 8.934 2.721 -0.686 1.00 0.00 C ATOM 1642 O TYR A 109 8.535 3.437 0.239 1.00 0.00 O ATOM 1643 CB TYR A 109 8.340 3.732 -2.943 1.00 0.00 C ATOM 1644 CG TYR A 109 8.834 4.264 -4.302 1.00 0.00 C ATOM 1645 CD1 TYR A 109 9.177 3.389 -5.341 1.00 0.00 C ATOM 1646 CD2 TYR A 109 8.985 5.632 -4.535 1.00 0.00 C ATOM 1647 CE1 TYR A 109 9.652 3.857 -6.549 1.00 0.00 C ATOM 1648 CE2 TYR A 109 9.455 6.104 -5.745 1.00 0.00 C ATOM 1649 CZ TYR A 109 9.788 5.213 -6.748 1.00 0.00 C ATOM 1650 OH TYR A 109 10.259 5.683 -7.957 1.00 0.00 O ATOM 0 H TYR A 109 9.890 1.671 -3.215 1.00 0.00 H new ATOM 0 HA TYR A 109 10.065 4.225 -1.703 1.00 0.00 H new ATOM 0 HB2 TYR A 109 7.703 2.863 -3.109 1.00 0.00 H new ATOM 0 HB3 TYR A 109 7.723 4.492 -2.464 1.00 0.00 H new ATOM 0 HD1 TYR A 109 9.067 2.325 -5.193 1.00 0.00 H new ATOM 0 HD2 TYR A 109 8.730 6.334 -3.755 1.00 0.00 H new ATOM 0 HE1 TYR A 109 9.916 3.164 -7.334 1.00 0.00 H new ATOM 0 HE2 TYR A 109 9.562 7.166 -5.907 1.00 0.00 H new ATOM 0 HH TYR A 109 10.295 6.662 -7.936 1.00 0.00 H new ATOM 1660 N VAL A 110 8.922 1.385 -0.637 1.00 0.00 N ATOM 1661 CA VAL A 110 8.437 0.598 0.515 1.00 0.00 C ATOM 1662 C VAL A 110 9.435 -0.560 0.784 1.00 0.00 C ATOM 1663 O VAL A 110 10.361 -0.774 -0.001 1.00 0.00 O ATOM 1664 CB VAL A 110 6.973 0.046 0.230 1.00 0.00 C ATOM 1665 CG1 VAL A 110 6.959 -1.125 -0.784 1.00 0.00 C ATOM 1666 CG2 VAL A 110 6.247 -0.352 1.529 1.00 0.00 C ATOM 0 H VAL A 110 9.254 0.805 -1.407 1.00 0.00 H new ATOM 0 HA VAL A 110 8.380 1.230 1.401 1.00 0.00 H new ATOM 0 HB VAL A 110 6.428 0.872 -0.226 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.933 -1.460 -0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 110 7.378 -0.790 -1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 110 7.555 -1.950 -0.395 1.00 0.00 H new ATOM 0 HG21 VAL A 110 5.251 -0.724 1.290 1.00 0.00 H new ATOM 0 HG22 VAL A 110 6.813 -1.132 2.038 1.00 0.00 H new ATOM 0 HG23 VAL A 110 6.163 0.518 2.180 1.00 0.00 H new ATOM 1676 N SER A 111 9.277 -1.281 1.899 1.00 0.00 N ATOM 1677 CA SER A 111 10.049 -2.524 2.150 1.00 0.00 C ATOM 1678 C SER A 111 9.278 -3.768 1.668 1.00 0.00 C ATOM 1679 O SER A 111 8.045 -3.768 1.636 1.00 0.00 O ATOM 1680 CB SER A 111 10.386 -2.657 3.650 1.00 0.00 C ATOM 1681 OG SER A 111 11.016 -3.897 3.947 1.00 0.00 O ATOM 0 H SER A 111 8.627 -1.035 2.645 1.00 0.00 H new ATOM 0 HA SER A 111 10.977 -2.459 1.583 1.00 0.00 H new ATOM 0 HB2 SER A 111 11.040 -1.838 3.949 1.00 0.00 H new ATOM 0 HB3 SER A 111 9.472 -2.565 4.236 1.00 0.00 H new ATOM 0 HG SER A 111 11.357 -3.879 4.865 1.00 0.00 H new ATOM 1687 N LEU A 112 10.018 -4.823 1.279 1.00 0.00 N ATOM 1688 CA LEU A 112 9.436 -6.168 1.061 1.00 0.00 C ATOM 1689 C LEU A 112 8.791 -6.685 2.360 1.00 0.00 C ATOM 1690 O LEU A 112 7.685 -7.209 2.337 1.00 0.00 O ATOM 1691 CB LEU A 112 10.517 -7.161 0.527 1.00 0.00 C ATOM 1692 CG LEU A 112 10.178 -8.712 0.558 1.00 0.00 C ATOM 1693 CD1 LEU A 112 10.814 -9.473 -0.623 1.00 0.00 C ATOM 1694 CD2 LEU A 112 10.614 -9.379 1.899 1.00 0.00 C ATOM 0 H LEU A 112 11.022 -4.773 1.108 1.00 0.00 H new ATOM 0 HA LEU A 112 8.657 -6.093 0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 112 10.742 -6.888 -0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 112 11.428 -7.006 1.104 1.00 0.00 H new ATOM 0 HG LEU A 112 9.094 -8.779 0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 112 10.554 -10.529 -0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 112 10.441 -9.065 -1.562 1.00 0.00 H new ATOM 0 HD13 LEU A 112 11.898 -9.364 -0.585 1.00 0.00 H new ATOM 0 HD21 LEU A 112 10.363 -10.439 1.876 1.00 0.00 H new ATOM 0 HD22 LEU A 112 11.690 -9.263 2.030 1.00 0.00 H new ATOM 0 HD23 LEU A 112 10.094 -8.901 2.729 1.00 0.00 H new ATOM 1706 N ALA A 113 9.503 -6.517 3.492 1.00 0.00 N ATOM 1707 CA ALA A 113 9.022 -6.949 4.830 1.00 0.00 C ATOM 1708 C ALA A 113 7.697 -6.239 5.210 1.00 0.00 C ATOM 1709 O ALA A 113 6.858 -6.801 5.909 1.00 0.00 O ATOM 1710 CB ALA A 113 10.105 -6.673 5.883 1.00 0.00 C ATOM 0 H ALA A 113 10.425 -6.080 3.510 1.00 0.00 H new ATOM 0 HA ALA A 113 8.821 -8.020 4.795 1.00 0.00 H new ATOM 0 HB1 ALA A 113 9.749 -6.991 6.863 1.00 0.00 H new ATOM 0 HB2 ALA A 113 11.009 -7.226 5.628 1.00 0.00 H new ATOM 0 HB3 ALA A 113 10.327 -5.606 5.906 1.00 0.00 H new ATOM 1716 N ASP A 114 7.545 -5.005 4.703 1.00 0.00 N ATOM 1717 CA ASP A 114 6.329 -4.179 4.856 1.00 0.00 C ATOM 1718 C ASP A 114 5.136 -4.817 4.081 1.00 0.00 C ATOM 1719 O ASP A 114 4.001 -4.871 4.582 1.00 0.00 O ATOM 1720 CB ASP A 114 6.643 -2.757 4.321 1.00 0.00 C ATOM 1721 CG ASP A 114 5.739 -1.661 4.887 1.00 0.00 C ATOM 1722 OD1 ASP A 114 4.602 -1.493 4.402 1.00 0.00 O ATOM 1723 OD2 ASP A 114 6.180 -0.963 5.823 1.00 0.00 O ATOM 0 H ASP A 114 8.276 -4.541 4.164 1.00 0.00 H new ATOM 0 HA ASP A 114 6.040 -4.122 5.906 1.00 0.00 H new ATOM 0 HB2 ASP A 114 7.680 -2.514 4.554 1.00 0.00 H new ATOM 0 HB3 ASP A 114 6.553 -2.762 3.235 1.00 0.00 H new ATOM 1728 N LEU A 115 5.441 -5.329 2.862 1.00 0.00 N ATOM 1729 CA LEU A 115 4.462 -6.012 1.986 1.00 0.00 C ATOM 1730 C LEU A 115 3.993 -7.341 2.629 1.00 0.00 C ATOM 1731 O LEU A 115 2.797 -7.575 2.811 1.00 0.00 O ATOM 1732 CB LEU A 115 5.091 -6.328 0.595 1.00 0.00 C ATOM 1733 CG LEU A 115 5.708 -5.142 -0.206 1.00 0.00 C ATOM 1734 CD1 LEU A 115 6.315 -5.617 -1.540 1.00 0.00 C ATOM 1735 CD2 LEU A 115 4.683 -4.032 -0.444 1.00 0.00 C ATOM 0 H LEU A 115 6.377 -5.278 2.460 1.00 0.00 H new ATOM 0 HA LEU A 115 3.611 -5.343 1.858 1.00 0.00 H new ATOM 0 HB2 LEU A 115 5.870 -7.076 0.741 1.00 0.00 H new ATOM 0 HB3 LEU A 115 4.321 -6.787 -0.025 1.00 0.00 H new ATOM 0 HG LEU A 115 6.513 -4.730 0.402 1.00 0.00 H new ATOM 0 HD11 LEU A 115 6.736 -4.764 -2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 115 7.101 -6.346 -1.343 1.00 0.00 H new ATOM 0 HD13 LEU A 115 5.538 -6.078 -2.150 1.00 0.00 H new ATOM 0 HD21 LEU A 115 5.148 -3.222 -1.005 1.00 0.00 H new ATOM 0 HD22 LEU A 115 3.841 -4.430 -1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 115 4.328 -3.653 0.514 1.00 0.00 H new ATOM 1747 N GLN A 116 4.986 -8.184 2.991 1.00 0.00 N ATOM 1748 CA GLN A 116 4.774 -9.564 3.493 1.00 0.00 C ATOM 1749 C GLN A 116 4.133 -9.575 4.898 1.00 0.00 C ATOM 1750 O GLN A 116 3.443 -10.535 5.265 1.00 0.00 O ATOM 1751 CB GLN A 116 6.120 -10.352 3.495 1.00 0.00 C ATOM 1752 CG GLN A 116 6.921 -10.263 2.168 1.00 0.00 C ATOM 1753 CD GLN A 116 7.744 -11.521 1.835 1.00 0.00 C ATOM 1754 OE1 GLN A 116 8.174 -12.252 2.718 1.00 0.00 O ATOM 1755 NE2 GLN A 116 7.968 -11.780 0.560 1.00 0.00 N ATOM 0 H GLN A 116 5.971 -7.923 2.943 1.00 0.00 H new ATOM 0 HA GLN A 116 4.076 -10.057 2.817 1.00 0.00 H new ATOM 0 HB2 GLN A 116 6.744 -9.978 4.307 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.912 -11.400 3.709 1.00 0.00 H new ATOM 0 HG2 GLN A 116 6.226 -10.072 1.351 1.00 0.00 H new ATOM 0 HG3 GLN A 116 7.594 -9.407 2.221 1.00 0.00 H new ATOM 0 HE21 GLN A 116 7.600 -11.157 -0.159 1.00 0.00 H new ATOM 0 HE22 GLN A 116 8.509 -12.603 0.294 1.00 0.00 H new ATOM 1764 N ALA A 117 4.392 -8.502 5.675 1.00 0.00 N ATOM 1765 CA ALA A 117 3.709 -8.250 6.976 1.00 0.00 C ATOM 1766 C ALA A 117 2.161 -8.230 6.839 1.00 0.00 C ATOM 1767 O ALA A 117 1.443 -8.684 7.736 1.00 0.00 O ATOM 1768 CB ALA A 117 4.191 -6.923 7.588 1.00 0.00 C ATOM 0 H ALA A 117 5.075 -7.786 5.426 1.00 0.00 H new ATOM 0 HA ALA A 117 3.972 -9.077 7.635 1.00 0.00 H new ATOM 0 HB1 ALA A 117 3.683 -6.754 8.537 1.00 0.00 H new ATOM 0 HB2 ALA A 117 5.267 -6.969 7.756 1.00 0.00 H new ATOM 0 HB3 ALA A 117 3.965 -6.104 6.905 1.00 0.00 H new ATOM 1774 N HIS A 118 1.662 -7.679 5.715 1.00 0.00 N ATOM 1775 CA HIS A 118 0.206 -7.610 5.402 1.00 0.00 C ATOM 1776 C HIS A 118 -0.155 -8.498 4.181 1.00 0.00 C ATOM 1777 O HIS A 118 -1.116 -8.214 3.453 1.00 0.00 O ATOM 1778 CB HIS A 118 -0.205 -6.125 5.173 1.00 0.00 C ATOM 1779 CG HIS A 118 -0.296 -5.313 6.439 1.00 0.00 C ATOM 1780 ND1 HIS A 118 -1.478 -4.781 6.908 1.00 0.00 N ATOM 1781 CD2 HIS A 118 0.645 -4.981 7.357 1.00 0.00 C ATOM 1782 CE1 HIS A 118 -1.262 -4.165 8.052 1.00 0.00 C ATOM 1783 NE2 HIS A 118 0.015 -4.268 8.349 1.00 0.00 N ATOM 0 H HIS A 118 2.252 -7.266 4.992 1.00 0.00 H new ATOM 0 HA HIS A 118 -0.356 -8.002 6.249 1.00 0.00 H new ATOM 0 HB2 HIS A 118 0.518 -5.657 4.505 1.00 0.00 H new ATOM 0 HB3 HIS A 118 -1.170 -6.100 4.667 1.00 0.00 H new ATOM 0 HD2 HIS A 118 1.695 -5.231 7.316 1.00 0.00 H new ATOM 0 HE1 HIS A 118 -2.009 -3.660 8.647 1.00 0.00 H new ATOM 0 HE2 HIS A 118 0.464 -3.882 9.179 1.00 0.00 H new ATOM 1792 N ALA A 119 0.603 -9.600 3.993 1.00 0.00 N ATOM 1793 CA ALA A 119 0.379 -10.559 2.886 1.00 0.00 C ATOM 1794 C ALA A 119 0.539 -12.034 3.327 1.00 0.00 C ATOM 1795 O ALA A 119 0.855 -12.331 4.487 1.00 0.00 O ATOM 1796 CB ALA A 119 1.346 -10.246 1.748 1.00 0.00 C ATOM 0 H ALA A 119 1.384 -9.850 4.600 1.00 0.00 H new ATOM 0 HA ALA A 119 -0.653 -10.442 2.554 1.00 0.00 H new ATOM 0 HB1 ALA A 119 1.186 -10.949 0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 119 1.173 -9.230 1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 119 2.371 -10.335 2.107 1.00 0.00 H new