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 -74:sc= 0.0771 USER MOD Single : A 42 CYS SG : rot 110:sc= 0.108 USER MOD Single : A 45 MET CE :methyl -169:sc= -1.78 (180deg=-1.95) USER MOD Single : A 46 THR OG1 : rot 90:sc= -0.116 USER MOD Single : A 53 SER OG : rot 74:sc= 0.308 USER MOD Single : A 79 CYS SG : rot -44:sc= -0.101 USER MOD Single : A 81 CYS SG : rot 180:sc= 0.00768 USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 GLN : amide:sc= -1.16 K(o=-1.2,f=-3.2!) USER MOD Single : A 93 MET CE :methyl -136:sc= -0.175 (180deg=-0.912) USER MOD Single : A 100 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 101 SER OG : rot 180:sc= 0 USER MOD Single : A 102 THR OG1 : rot 131:sc= 0.944 USER MOD Single : A 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 105 SER OG : rot -158:sc= 0.394 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= -0.0271 K(o=-0.027,f=-0.56) USER MOD Single : A 118 HIS : no HD1:sc= -0.0105 X(o=-0.011,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 567 N THR A 40 7.618 0.566 -11.791 1.00 0.00 N ATOM 568 CA THR A 40 6.204 0.088 -11.845 1.00 0.00 C ATOM 569 C THR A 40 5.745 -0.521 -10.491 1.00 0.00 C ATOM 570 O THR A 40 6.465 -1.323 -9.887 1.00 0.00 O ATOM 571 CB THR A 40 6.005 -0.969 -12.996 1.00 0.00 C ATOM 572 OG1 THR A 40 4.679 -1.530 -12.951 1.00 0.00 O ATOM 573 CG2 THR A 40 7.047 -2.104 -12.957 1.00 0.00 C ATOM 0 HA THR A 40 5.586 0.962 -12.053 1.00 0.00 H new ATOM 0 HB THR A 40 6.145 -0.428 -13.932 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.613 -2.155 -12.199 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.858 -2.800 -13.774 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.047 -1.684 -13.063 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.974 -2.632 -12.006 1.00 0.00 H new ATOM 581 N VAL A 41 4.545 -0.119 -10.007 1.00 0.00 N ATOM 582 CA VAL A 41 3.957 -0.626 -8.733 1.00 0.00 C ATOM 583 C VAL A 41 2.426 -0.867 -8.893 1.00 0.00 C ATOM 584 O VAL A 41 1.661 0.087 -9.022 1.00 0.00 O ATOM 585 CB VAL A 41 4.181 0.372 -7.521 1.00 0.00 C ATOM 586 CG1 VAL A 41 3.651 -0.238 -6.191 1.00 0.00 C ATOM 587 CG2 VAL A 41 5.667 0.815 -7.384 1.00 0.00 C ATOM 0 H VAL A 41 3.955 0.563 -10.483 1.00 0.00 H new ATOM 0 HA VAL A 41 4.471 -1.562 -8.512 1.00 0.00 H new ATOM 0 HB VAL A 41 3.604 1.271 -7.739 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.817 0.467 -5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.584 -0.441 -6.284 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.180 -1.167 -5.981 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.767 1.497 -6.540 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.294 -0.061 -7.219 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.982 1.319 -8.298 1.00 0.00 H new ATOM 597 N CYS A 42 1.987 -2.138 -8.884 1.00 0.00 N ATOM 598 CA CYS A 42 0.545 -2.498 -8.856 1.00 0.00 C ATOM 599 C CYS A 42 0.184 -3.063 -7.468 1.00 0.00 C ATOM 600 O CYS A 42 0.509 -4.203 -7.155 1.00 0.00 O ATOM 601 CB CYS A 42 0.235 -3.545 -9.958 1.00 0.00 C ATOM 602 SG CYS A 42 0.673 -3.009 -11.625 1.00 0.00 S ATOM 0 H CYS A 42 2.611 -2.945 -8.896 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.053 -1.607 -9.047 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.772 -4.466 -9.731 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.829 -3.781 -9.931 1.00 0.00 H new ATOM 0 HG CYS A 42 1.692 -3.697 -12.048 1.00 0.00 H new ATOM 608 N ALA A 43 -0.543 -2.281 -6.658 1.00 0.00 N ATOM 609 CA ALA A 43 -0.768 -2.576 -5.226 1.00 0.00 C ATOM 610 C ALA A 43 -2.193 -2.188 -4.849 1.00 0.00 C ATOM 611 O ALA A 43 -2.772 -1.288 -5.465 1.00 0.00 O ATOM 612 CB ALA A 43 0.253 -1.815 -4.354 1.00 0.00 C ATOM 0 H ALA A 43 -0.995 -1.423 -6.973 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.631 -3.643 -5.051 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.075 -2.042 -3.303 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.263 -2.122 -4.625 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.143 -0.743 -4.517 1.00 0.00 H new ATOM 618 N GLU A 44 -2.779 -2.864 -3.856 1.00 0.00 N ATOM 619 CA GLU A 44 -4.162 -2.587 -3.448 1.00 0.00 C ATOM 620 C GLU A 44 -4.226 -1.965 -2.039 1.00 0.00 C ATOM 621 O GLU A 44 -3.833 -2.592 -1.053 1.00 0.00 O ATOM 622 CB GLU A 44 -5.023 -3.868 -3.518 1.00 0.00 C ATOM 623 CG GLU A 44 -6.520 -3.561 -3.508 1.00 0.00 C ATOM 624 CD GLU A 44 -7.426 -4.806 -3.586 1.00 0.00 C ATOM 625 OE1 GLU A 44 -7.143 -5.808 -2.890 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.425 -4.783 -4.334 1.00 0.00 O ATOM 0 H GLU A 44 -2.322 -3.603 -3.322 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.569 -1.858 -4.149 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.774 -4.422 -4.423 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.781 -4.513 -2.673 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.759 -3.009 -2.599 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.750 -2.906 -4.348 1.00 0.00 H new ATOM 633 N MET A 45 -4.703 -0.714 -1.969 1.00 0.00 N ATOM 634 CA MET A 45 -5.024 -0.041 -0.700 1.00 0.00 C ATOM 635 C MET A 45 -6.523 -0.218 -0.408 1.00 0.00 C ATOM 636 O MET A 45 -7.361 0.306 -1.141 1.00 0.00 O ATOM 637 CB MET A 45 -4.663 1.464 -0.776 1.00 0.00 C ATOM 638 CG MET A 45 -3.234 1.726 -1.269 1.00 0.00 C ATOM 639 SD MET A 45 -1.976 1.038 -0.174 1.00 0.00 S ATOM 640 CE MET A 45 -2.354 1.871 1.363 1.00 0.00 C ATOM 0 H MET A 45 -4.878 -0.138 -2.792 1.00 0.00 H new ATOM 0 HA MET A 45 -4.439 -0.486 0.105 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.366 1.965 -1.441 1.00 0.00 H new ATOM 0 HB3 MET A 45 -4.786 1.909 0.211 1.00 0.00 H new ATOM 0 HG2 MET A 45 -3.115 1.299 -2.265 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.079 2.801 -1.362 1.00 0.00 H new ATOM 0 HE1 MET A 45 -1.549 1.700 2.077 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.456 2.941 1.181 1.00 0.00 H new ATOM 0 HE3 MET A 45 -3.288 1.481 1.768 1.00 0.00 H new ATOM 650 N THR A 46 -6.843 -0.939 0.668 1.00 0.00 N ATOM 651 CA THR A 46 -8.234 -1.264 1.043 1.00 0.00 C ATOM 652 C THR A 46 -8.860 -0.100 1.833 1.00 0.00 C ATOM 653 O THR A 46 -8.159 0.573 2.601 1.00 0.00 O ATOM 654 CB THR A 46 -8.275 -2.597 1.858 1.00 0.00 C ATOM 655 OG1 THR A 46 -7.786 -3.667 1.039 1.00 0.00 O ATOM 656 CG2 THR A 46 -9.680 -2.938 2.381 1.00 0.00 C ATOM 0 H THR A 46 -6.148 -1.318 1.311 1.00 0.00 H new ATOM 0 HA THR A 46 -8.824 -1.407 0.138 1.00 0.00 H new ATOM 0 HB THR A 46 -7.639 -2.463 2.733 1.00 0.00 H new ATOM 0 HG1 THR A 46 -6.817 -3.754 1.159 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.643 -3.874 2.938 1.00 0.00 H new ATOM 0 HG22 THR A 46 -10.028 -2.139 3.036 1.00 0.00 H new ATOM 0 HG23 THR A 46 -10.366 -3.043 1.540 1.00 0.00 H new ATOM 664 N GLU A 47 -10.193 0.080 1.663 1.00 0.00 N ATOM 665 CA GLU A 47 -10.943 1.302 2.049 1.00 0.00 C ATOM 666 C GLU A 47 -10.641 1.831 3.470 1.00 0.00 C ATOM 667 O GLU A 47 -10.662 3.031 3.674 1.00 0.00 O ATOM 668 CB GLU A 47 -12.473 1.056 1.910 1.00 0.00 C ATOM 669 CG GLU A 47 -13.339 2.328 2.061 1.00 0.00 C ATOM 670 CD GLU A 47 -14.850 2.055 1.971 1.00 0.00 C ATOM 671 OE1 GLU A 47 -15.406 2.073 0.850 1.00 0.00 O ATOM 672 OE2 GLU A 47 -15.487 1.819 3.019 1.00 0.00 O ATOM 0 H GLU A 47 -10.789 -0.634 1.245 1.00 0.00 H new ATOM 0 HA GLU A 47 -10.601 2.074 1.360 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -12.670 0.610 0.935 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -12.782 0.329 2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.119 2.796 3.020 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.060 3.042 1.286 1.00 0.00 H new ATOM 679 N GLU A 48 -10.341 0.932 4.416 1.00 0.00 N ATOM 680 CA GLU A 48 -10.100 1.284 5.841 1.00 0.00 C ATOM 681 C GLU A 48 -9.025 2.397 6.047 1.00 0.00 C ATOM 682 O GLU A 48 -9.214 3.304 6.866 1.00 0.00 O ATOM 683 CB GLU A 48 -9.730 0.002 6.621 1.00 0.00 C ATOM 684 CG GLU A 48 -10.845 -1.067 6.644 1.00 0.00 C ATOM 685 CD GLU A 48 -12.177 -0.546 7.226 1.00 0.00 C ATOM 686 OE1 GLU A 48 -12.316 -0.499 8.469 1.00 0.00 O ATOM 687 OE2 GLU A 48 -13.081 -0.177 6.445 1.00 0.00 O ATOM 0 H GLU A 48 -10.256 -0.066 4.225 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.025 1.710 6.229 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.834 -0.433 6.179 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -9.480 0.273 7.647 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.016 -1.426 5.629 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -10.508 -1.921 7.232 1.00 0.00 H new ATOM 694 N PHE A 49 -7.914 2.327 5.284 1.00 0.00 N ATOM 695 CA PHE A 49 -6.858 3.372 5.318 1.00 0.00 C ATOM 696 C PHE A 49 -7.291 4.646 4.548 1.00 0.00 C ATOM 697 O PHE A 49 -6.892 5.753 4.898 1.00 0.00 O ATOM 698 CB PHE A 49 -5.526 2.824 4.748 1.00 0.00 C ATOM 699 CG PHE A 49 -4.414 3.870 4.646 1.00 0.00 C ATOM 700 CD1 PHE A 49 -3.905 4.479 5.792 1.00 0.00 C ATOM 701 CD2 PHE A 49 -3.914 4.283 3.410 1.00 0.00 C ATOM 702 CE1 PHE A 49 -2.934 5.455 5.710 1.00 0.00 C ATOM 703 CE2 PHE A 49 -2.946 5.264 3.331 1.00 0.00 C ATOM 704 CZ PHE A 49 -2.454 5.847 4.483 1.00 0.00 C ATOM 0 H PHE A 49 -7.721 1.562 4.637 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.705 3.648 6.361 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.183 2.004 5.379 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.711 2.408 3.758 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.278 4.181 6.761 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -4.289 3.830 2.504 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.550 5.912 6.610 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.573 5.576 2.367 1.00 0.00 H new ATOM 0 HZ PHE A 49 -1.693 6.610 4.419 1.00 0.00 H new ATOM 714 N LEU A 50 -8.086 4.475 3.487 1.00 0.00 N ATOM 715 CA LEU A 50 -8.535 5.599 2.630 1.00 0.00 C ATOM 716 C LEU A 50 -9.676 6.393 3.316 1.00 0.00 C ATOM 717 O LEU A 50 -9.906 7.548 2.988 1.00 0.00 O ATOM 718 CB LEU A 50 -8.906 5.104 1.195 1.00 0.00 C ATOM 719 CG LEU A 50 -7.723 4.487 0.370 1.00 0.00 C ATOM 720 CD1 LEU A 50 -7.325 3.102 0.891 1.00 0.00 C ATOM 721 CD2 LEU A 50 -8.047 4.444 -1.137 1.00 0.00 C ATOM 0 H LEU A 50 -8.439 3.565 3.192 1.00 0.00 H new ATOM 0 HA LEU A 50 -7.705 6.295 2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -9.696 4.358 1.279 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.319 5.943 0.635 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.864 5.144 0.506 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -6.503 2.710 0.292 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.010 3.181 1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -8.178 2.428 0.820 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.206 4.011 -1.678 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.936 3.835 -1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -8.229 5.456 -1.499 1.00 0.00 H new ATOM 733 N LEU A 51 -10.381 5.732 4.261 1.00 0.00 N ATOM 734 CA LEU A 51 -11.336 6.366 5.204 1.00 0.00 C ATOM 735 C LEU A 51 -10.561 7.257 6.210 1.00 0.00 C ATOM 736 O LEU A 51 -10.934 8.401 6.465 1.00 0.00 O ATOM 737 CB LEU A 51 -12.129 5.260 5.970 1.00 0.00 C ATOM 738 CG LEU A 51 -13.216 4.485 5.163 1.00 0.00 C ATOM 739 CD1 LEU A 51 -13.705 3.235 5.935 1.00 0.00 C ATOM 740 CD2 LEU A 51 -14.398 5.415 4.808 1.00 0.00 C ATOM 0 H LEU A 51 -10.302 4.724 4.394 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.038 6.986 4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.413 4.535 6.357 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -12.611 5.723 6.831 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.762 4.141 4.234 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -14.462 2.717 5.346 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -12.864 2.566 6.114 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -14.134 3.541 6.889 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -15.145 4.855 4.245 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.846 5.799 5.724 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.037 6.247 4.204 1.00 0.00 H new ATOM 752 N PHE A 52 -9.469 6.687 6.766 1.00 0.00 N ATOM 753 CA PHE A 52 -8.502 7.401 7.646 1.00 0.00 C ATOM 754 C PHE A 52 -7.941 8.669 6.943 1.00 0.00 C ATOM 755 O PHE A 52 -7.960 9.770 7.503 1.00 0.00 O ATOM 756 CB PHE A 52 -7.363 6.406 8.020 1.00 0.00 C ATOM 757 CG PHE A 52 -6.182 6.984 8.803 1.00 0.00 C ATOM 758 CD1 PHE A 52 -6.348 7.475 10.098 1.00 0.00 C ATOM 759 CD2 PHE A 52 -4.897 7.019 8.247 1.00 0.00 C ATOM 760 CE1 PHE A 52 -5.276 7.982 10.809 1.00 0.00 C ATOM 761 CE2 PHE A 52 -3.828 7.524 8.960 1.00 0.00 C ATOM 762 CZ PHE A 52 -4.016 8.004 10.242 1.00 0.00 C ATOM 0 H PHE A 52 -9.227 5.707 6.618 1.00 0.00 H new ATOM 0 HA PHE A 52 -9.002 7.742 8.552 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.797 5.595 8.606 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.979 5.965 7.100 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -7.328 7.459 10.552 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -4.740 6.645 7.246 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -5.424 8.362 11.809 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -2.844 7.544 8.515 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.179 8.396 10.800 1.00 0.00 H new ATOM 772 N SER A 53 -7.496 8.485 5.691 1.00 0.00 N ATOM 773 CA SER A 53 -6.966 9.570 4.828 1.00 0.00 C ATOM 774 C SER A 53 -8.071 10.571 4.413 1.00 0.00 C ATOM 775 O SER A 53 -7.781 11.737 4.135 1.00 0.00 O ATOM 776 CB SER A 53 -6.294 8.967 3.568 1.00 0.00 C ATOM 777 OG SER A 53 -5.220 8.102 3.914 1.00 0.00 O ATOM 0 H SER A 53 -7.491 7.571 5.237 1.00 0.00 H new ATOM 0 HA SER A 53 -6.225 10.120 5.408 1.00 0.00 H new ATOM 0 HB2 SER A 53 -7.034 8.416 2.988 1.00 0.00 H new ATOM 0 HB3 SER A 53 -5.925 9.771 2.931 1.00 0.00 H new ATOM 0 HG SER A 53 -5.578 7.260 4.266 1.00 0.00 H new ATOM 1109 N ALA A 74 -10.786 3.292 -3.667 1.00 0.00 N ATOM 1110 CA ALA A 74 -10.629 2.380 -2.516 1.00 0.00 C ATOM 1111 C ALA A 74 -10.808 0.899 -2.935 1.00 0.00 C ATOM 1112 O ALA A 74 -11.869 0.505 -3.441 1.00 0.00 O ATOM 1113 CB ALA A 74 -11.594 2.770 -1.387 1.00 0.00 C ATOM 0 HA ALA A 74 -9.611 2.481 -2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -11.465 2.088 -0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -11.382 3.789 -1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -12.620 2.710 -1.749 1.00 0.00 H new ATOM 1119 N GLY A 75 -9.755 0.090 -2.714 1.00 0.00 N ATOM 1120 CA GLY A 75 -9.727 -1.324 -3.114 1.00 0.00 C ATOM 1121 C GLY A 75 -9.513 -1.511 -4.617 1.00 0.00 C ATOM 1122 O GLY A 75 -10.206 -2.309 -5.270 1.00 0.00 O ATOM 0 H GLY A 75 -8.900 0.401 -2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -8.931 -1.834 -2.572 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -10.665 -1.798 -2.823 1.00 0.00 H new ATOM 1126 N ASP A 76 -8.554 -0.750 -5.171 1.00 0.00 N ATOM 1127 CA ASP A 76 -8.121 -0.889 -6.579 1.00 0.00 C ATOM 1128 C ASP A 76 -6.621 -1.243 -6.636 1.00 0.00 C ATOM 1129 O ASP A 76 -5.845 -0.828 -5.770 1.00 0.00 O ATOM 1130 CB ASP A 76 -8.412 0.408 -7.369 1.00 0.00 C ATOM 1131 CG ASP A 76 -8.307 0.211 -8.890 1.00 0.00 C ATOM 1132 OD1 ASP A 76 -9.278 -0.302 -9.487 1.00 0.00 O ATOM 1133 OD2 ASP A 76 -7.254 0.519 -9.484 1.00 0.00 O ATOM 0 H ASP A 76 -8.056 -0.022 -4.660 1.00 0.00 H new ATOM 0 HA ASP A 76 -8.686 -1.697 -7.043 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -9.412 0.763 -7.121 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -7.712 1.183 -7.058 1.00 0.00 H new ATOM 1138 N ARG A 77 -6.224 -1.996 -7.671 1.00 0.00 N ATOM 1139 CA ARG A 77 -4.854 -2.514 -7.812 1.00 0.00 C ATOM 1140 C ARG A 77 -4.341 -2.326 -9.264 1.00 0.00 C ATOM 1141 O ARG A 77 -4.572 -3.168 -10.136 1.00 0.00 O ATOM 1142 CB ARG A 77 -4.761 -4.012 -7.327 1.00 0.00 C ATOM 1143 CG ARG A 77 -5.758 -5.027 -7.973 1.00 0.00 C ATOM 1144 CD ARG A 77 -7.203 -4.922 -7.437 1.00 0.00 C ATOM 1145 NE ARG A 77 -8.139 -5.805 -8.151 1.00 0.00 N ATOM 1146 CZ ARG A 77 -9.380 -6.060 -7.789 1.00 0.00 C ATOM 1147 NH1 ARG A 77 -9.885 -5.598 -6.680 1.00 0.00 N ATOM 1148 NH2 ARG A 77 -10.117 -6.801 -8.544 1.00 0.00 N ATOM 0 H ARG A 77 -6.844 -2.264 -8.436 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.196 -1.935 -7.164 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -3.747 -4.367 -7.513 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.911 -4.029 -6.248 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.770 -4.871 -9.052 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -5.391 -6.039 -7.801 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -7.212 -5.172 -6.376 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -7.545 -3.891 -7.524 1.00 0.00 H new ATOM 0 HE ARG A 77 -7.798 -6.258 -8.999 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -9.315 -5.020 -6.062 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -10.850 -5.815 -6.430 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -9.738 -7.183 -9.411 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -11.079 -7.006 -8.275 1.00 0.00 H new ATOM 1162 N TRP A 78 -3.672 -1.174 -9.500 1.00 0.00 N ATOM 1163 CA TRP A 78 -2.973 -0.850 -10.772 1.00 0.00 C ATOM 1164 C TRP A 78 -2.319 0.547 -10.659 1.00 0.00 C ATOM 1165 O TRP A 78 -3.013 1.525 -10.362 1.00 0.00 O ATOM 1166 CB TRP A 78 -3.927 -0.874 -12.011 1.00 0.00 C ATOM 1167 CG TRP A 78 -3.207 -0.648 -13.330 1.00 0.00 C ATOM 1168 CD1 TRP A 78 -2.465 -1.560 -14.032 1.00 0.00 C ATOM 1169 CD2 TRP A 78 -3.154 0.573 -14.094 1.00 0.00 C ATOM 1170 NE1 TRP A 78 -1.957 -0.979 -15.165 1.00 0.00 N ATOM 1171 CE2 TRP A 78 -2.367 0.323 -15.229 1.00 0.00 C ATOM 1172 CE3 TRP A 78 -3.701 1.850 -13.920 1.00 0.00 C ATOM 1173 CZ2 TRP A 78 -2.106 1.301 -16.186 1.00 0.00 C ATOM 1174 CZ3 TRP A 78 -3.443 2.823 -14.870 1.00 0.00 C ATOM 1175 CH2 TRP A 78 -2.651 2.542 -15.991 1.00 0.00 C ATOM 0 H TRP A 78 -3.600 -0.431 -8.805 1.00 0.00 H new ATOM 0 HA TRP A 78 -2.218 -1.620 -10.928 1.00 0.00 H new ATOM 0 HB2 TRP A 78 -4.441 -1.834 -12.046 1.00 0.00 H new ATOM 0 HB3 TRP A 78 -4.692 -0.107 -11.887 1.00 0.00 H new ATOM 0 HD1 TRP A 78 -2.304 -2.586 -13.737 1.00 0.00 H new ATOM 0 HE1 TRP A 78 -1.366 -1.446 -15.853 1.00 0.00 H new ATOM 0 HE3 TRP A 78 -4.314 2.072 -13.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 -1.495 1.088 -17.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 -3.858 3.812 -14.745 1.00 0.00 H new ATOM 0 HH2 TRP A 78 -2.466 3.320 -16.717 1.00 0.00 H new ATOM 1186 N CYS A 79 -0.981 0.615 -10.889 1.00 0.00 N ATOM 1187 CA CYS A 79 -0.185 1.884 -10.884 1.00 0.00 C ATOM 1188 C CYS A 79 -0.353 2.696 -9.560 1.00 0.00 C ATOM 1189 O CYS A 79 -0.242 3.927 -9.545 1.00 0.00 O ATOM 1190 CB CYS A 79 -0.533 2.740 -12.131 1.00 0.00 C ATOM 1191 SG CYS A 79 0.519 4.195 -12.379 1.00 0.00 S ATOM 0 H CYS A 79 -0.416 -0.211 -11.085 1.00 0.00 H new ATOM 0 HA CYS A 79 0.869 1.610 -10.934 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -0.468 2.108 -13.017 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -1.569 3.069 -12.050 1.00 0.00 H new ATOM 0 HG CYS A 79 0.683 4.810 -11.245 1.00 0.00 H new ATOM 1197 N LEU A 80 -0.580 1.970 -8.446 1.00 0.00 N ATOM 1198 CA LEU A 80 -0.778 2.564 -7.105 1.00 0.00 C ATOM 1199 C LEU A 80 0.543 3.200 -6.590 1.00 0.00 C ATOM 1200 O LEU A 80 1.609 2.571 -6.645 1.00 0.00 O ATOM 1201 CB LEU A 80 -1.332 1.473 -6.113 1.00 0.00 C ATOM 1202 CG LEU A 80 -1.626 1.873 -4.607 1.00 0.00 C ATOM 1203 CD1 LEU A 80 -0.378 1.775 -3.700 1.00 0.00 C ATOM 1204 CD2 LEU A 80 -2.297 3.263 -4.495 1.00 0.00 C ATOM 0 H LEU A 80 -0.632 0.951 -8.450 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.516 3.363 -7.169 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -2.259 1.086 -6.536 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.618 0.649 -6.100 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.336 1.133 -4.238 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.644 2.061 -2.683 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.006 0.751 -3.703 1.00 0.00 H new ATOM 0 HD13 LEU A 80 0.397 2.444 -4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -2.480 3.495 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -1.641 4.020 -4.925 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.244 3.255 -5.035 1.00 0.00 H new ATOM 1216 N CYS A 81 0.438 4.454 -6.095 1.00 0.00 N ATOM 1217 CA CYS A 81 1.559 5.202 -5.484 1.00 0.00 C ATOM 1218 C CYS A 81 2.112 4.449 -4.244 1.00 0.00 C ATOM 1219 O CYS A 81 1.462 4.412 -3.197 1.00 0.00 O ATOM 1220 CB CYS A 81 1.075 6.622 -5.092 1.00 0.00 C ATOM 1221 SG CYS A 81 0.362 7.568 -6.462 1.00 0.00 S ATOM 0 H CYS A 81 -0.436 4.980 -6.109 1.00 0.00 H new ATOM 0 HA CYS A 81 2.369 5.287 -6.209 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.331 6.534 -4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.916 7.179 -4.679 1.00 0.00 H new ATOM 0 HG CYS A 81 -0.013 8.736 -6.033 1.00 0.00 H new ATOM 1227 N ALA A 82 3.309 3.843 -4.381 1.00 0.00 N ATOM 1228 CA ALA A 82 3.912 2.984 -3.333 1.00 0.00 C ATOM 1229 C ALA A 82 4.252 3.759 -2.030 1.00 0.00 C ATOM 1230 O ALA A 82 4.325 3.160 -0.961 1.00 0.00 O ATOM 1231 CB ALA A 82 5.147 2.268 -3.883 1.00 0.00 C ATOM 0 H ALA A 82 3.886 3.933 -5.217 1.00 0.00 H new ATOM 0 HA ALA A 82 3.161 2.244 -3.057 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.581 1.641 -3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 82 4.860 1.647 -4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 82 5.882 3.006 -4.206 1.00 0.00 H new ATOM 1237 N SER A 83 4.467 5.088 -2.134 1.00 0.00 N ATOM 1238 CA SER A 83 4.666 5.970 -0.945 1.00 0.00 C ATOM 1239 C SER A 83 3.399 6.021 -0.048 1.00 0.00 C ATOM 1240 O SER A 83 3.501 6.125 1.178 1.00 0.00 O ATOM 1241 CB SER A 83 5.046 7.403 -1.383 1.00 0.00 C ATOM 1242 OG SER A 83 5.201 8.276 -0.272 1.00 0.00 O ATOM 0 H SER A 83 4.509 5.581 -3.026 1.00 0.00 H new ATOM 0 HA SER A 83 5.482 5.541 -0.363 1.00 0.00 H new ATOM 0 HB2 SER A 83 5.974 7.374 -1.953 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.276 7.795 -2.048 1.00 0.00 H new ATOM 0 HG SER A 83 5.442 9.171 -0.590 1.00 0.00 H new ATOM 1248 N ARG A 84 2.213 5.945 -0.689 1.00 0.00 N ATOM 1249 CA ARG A 84 0.896 5.904 0.006 1.00 0.00 C ATOM 1250 C ARG A 84 0.771 4.630 0.886 1.00 0.00 C ATOM 1251 O ARG A 84 0.218 4.673 1.994 1.00 0.00 O ATOM 1252 CB ARG A 84 -0.257 5.955 -1.045 1.00 0.00 C ATOM 1253 CG ARG A 84 -1.714 6.030 -0.496 1.00 0.00 C ATOM 1254 CD ARG A 84 -2.039 7.359 0.230 1.00 0.00 C ATOM 1255 NE ARG A 84 -1.379 7.458 1.542 1.00 0.00 N ATOM 1256 CZ ARG A 84 -1.289 8.542 2.275 1.00 0.00 C ATOM 1257 NH1 ARG A 84 -1.737 9.679 1.879 1.00 0.00 N ATOM 1258 NH2 ARG A 84 -0.724 8.466 3.417 1.00 0.00 N ATOM 0 H ARG A 84 2.135 5.910 -1.705 1.00 0.00 H new ATOM 0 HA ARG A 84 0.822 6.772 0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -0.092 6.821 -1.687 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -0.178 5.070 -1.677 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -2.412 5.898 -1.323 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -1.876 5.201 0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -1.728 8.196 -0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -3.118 7.443 0.362 1.00 0.00 H new ATOM 0 HE ARG A 84 -0.954 6.609 1.914 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -2.182 9.762 0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -1.648 10.499 2.479 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -0.353 7.574 3.744 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -0.644 9.297 4.003 1.00 0.00 H new ATOM 1272 N TRP A 85 1.308 3.511 0.364 1.00 0.00 N ATOM 1273 CA TRP A 85 1.318 2.200 1.041 1.00 0.00 C ATOM 1274 C TRP A 85 2.378 2.165 2.184 1.00 0.00 C ATOM 1275 O TRP A 85 2.059 1.803 3.326 1.00 0.00 O ATOM 1276 CB TRP A 85 1.537 1.099 -0.028 1.00 0.00 C ATOM 1277 CG TRP A 85 1.558 -0.344 0.462 1.00 0.00 C ATOM 1278 CD1 TRP A 85 2.202 -1.373 -0.154 1.00 0.00 C ATOM 1279 CD2 TRP A 85 0.923 -0.936 1.629 1.00 0.00 C ATOM 1280 NE1 TRP A 85 2.027 -2.531 0.546 1.00 0.00 N ATOM 1281 CE2 TRP A 85 1.266 -2.289 1.641 1.00 0.00 C ATOM 1282 CE3 TRP A 85 0.122 -0.466 2.667 1.00 0.00 C ATOM 1283 CZ2 TRP A 85 0.845 -3.164 2.636 1.00 0.00 C ATOM 1284 CZ3 TRP A 85 -0.289 -1.334 3.642 1.00 0.00 C ATOM 1285 CH2 TRP A 85 0.073 -2.671 3.624 1.00 0.00 C ATOM 0 H TRP A 85 1.754 3.492 -0.553 1.00 0.00 H new ATOM 0 HA TRP A 85 0.361 2.017 1.529 1.00 0.00 H new ATOM 0 HB2 TRP A 85 0.750 1.192 -0.776 1.00 0.00 H new ATOM 0 HB3 TRP A 85 2.482 1.300 -0.533 1.00 0.00 H new ATOM 0 HD1 TRP A 85 2.771 -1.285 -1.068 1.00 0.00 H new ATOM 0 HE1 TRP A 85 2.410 -3.440 0.285 1.00 0.00 H new ATOM 0 HE3 TRP A 85 -0.172 0.573 2.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 85 1.128 -4.206 2.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 85 -0.911 -0.968 4.445 1.00 0.00 H new ATOM 0 HH2 TRP A 85 -0.268 -3.326 4.412 1.00 0.00 H new ATOM 1296 N GLN A 86 3.622 2.567 1.861 1.00 0.00 N ATOM 1297 CA GLN A 86 4.725 2.736 2.849 1.00 0.00 C ATOM 1298 C GLN A 86 4.279 3.576 4.089 1.00 0.00 C ATOM 1299 O GLN A 86 4.543 3.197 5.237 1.00 0.00 O ATOM 1300 CB GLN A 86 5.940 3.400 2.125 1.00 0.00 C ATOM 1301 CG GLN A 86 7.178 3.748 2.990 1.00 0.00 C ATOM 1302 CD GLN A 86 7.751 2.582 3.808 1.00 0.00 C ATOM 1303 OE1 GLN A 86 8.595 1.828 3.344 1.00 0.00 O ATOM 1304 NE2 GLN A 86 7.308 2.432 5.037 1.00 0.00 N ATOM 0 H GLN A 86 3.900 2.787 0.905 1.00 0.00 H new ATOM 0 HA GLN A 86 5.011 1.757 3.233 1.00 0.00 H new ATOM 0 HB2 GLN A 86 6.263 2.732 1.326 1.00 0.00 H new ATOM 0 HB3 GLN A 86 5.590 4.317 1.651 1.00 0.00 H new ATOM 0 HG2 GLN A 86 7.961 4.133 2.337 1.00 0.00 H new ATOM 0 HG3 GLN A 86 6.909 4.553 3.674 1.00 0.00 H new ATOM 0 HE21 GLN A 86 6.604 3.071 5.407 1.00 0.00 H new ATOM 0 HE22 GLN A 86 7.669 1.677 5.620 1.00 0.00 H new ATOM 1313 N GLU A 87 3.558 4.691 3.840 1.00 0.00 N ATOM 1314 CA GLU A 87 3.095 5.605 4.916 1.00 0.00 C ATOM 1315 C GLU A 87 1.988 4.962 5.801 1.00 0.00 C ATOM 1316 O GLU A 87 1.890 5.278 6.984 1.00 0.00 O ATOM 1317 CB GLU A 87 2.600 6.959 4.328 1.00 0.00 C ATOM 1318 CG GLU A 87 2.397 8.070 5.390 1.00 0.00 C ATOM 1319 CD GLU A 87 1.899 9.412 4.824 1.00 0.00 C ATOM 1320 OE1 GLU A 87 2.560 9.967 3.925 1.00 0.00 O ATOM 1321 OE2 GLU A 87 0.854 9.926 5.290 1.00 0.00 O ATOM 0 H GLU A 87 3.282 4.983 2.903 1.00 0.00 H new ATOM 0 HA GLU A 87 3.956 5.795 5.556 1.00 0.00 H new ATOM 0 HB2 GLU A 87 3.320 7.306 3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.658 6.794 3.805 1.00 0.00 H new ATOM 0 HG2 GLU A 87 1.683 7.717 6.134 1.00 0.00 H new ATOM 0 HG3 GLU A 87 3.342 8.237 5.908 1.00 0.00 H new ATOM 1328 N ALA A 88 1.172 4.058 5.217 1.00 0.00 N ATOM 1329 CA ALA A 88 0.096 3.342 5.960 1.00 0.00 C ATOM 1330 C ALA A 88 0.670 2.404 7.043 1.00 0.00 C ATOM 1331 O ALA A 88 0.153 2.349 8.160 1.00 0.00 O ATOM 1332 CB ALA A 88 -0.797 2.553 4.995 1.00 0.00 C ATOM 0 H ALA A 88 1.233 3.802 4.232 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.507 4.099 6.462 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.575 2.038 5.558 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.257 3.238 4.283 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.194 1.821 4.457 1.00 0.00 H new ATOM 1338 N PHE A 89 1.735 1.670 6.689 1.00 0.00 N ATOM 1339 CA PHE A 89 2.452 0.778 7.629 1.00 0.00 C ATOM 1340 C PHE A 89 3.122 1.589 8.768 1.00 0.00 C ATOM 1341 O PHE A 89 3.072 1.198 9.940 1.00 0.00 O ATOM 1342 CB PHE A 89 3.486 -0.064 6.848 1.00 0.00 C ATOM 1343 CG PHE A 89 4.233 -1.113 7.679 1.00 0.00 C ATOM 1344 CD1 PHE A 89 3.619 -2.320 8.022 1.00 0.00 C ATOM 1345 CD2 PHE A 89 5.548 -0.894 8.116 1.00 0.00 C ATOM 1346 CE1 PHE A 89 4.290 -3.272 8.771 1.00 0.00 C ATOM 1347 CE2 PHE A 89 6.215 -1.851 8.864 1.00 0.00 C ATOM 1348 CZ PHE A 89 5.586 -3.038 9.192 1.00 0.00 C ATOM 0 H PHE A 89 2.127 1.674 5.747 1.00 0.00 H new ATOM 0 HA PHE A 89 1.736 0.104 8.100 1.00 0.00 H new ATOM 0 HB2 PHE A 89 2.975 -0.569 6.028 1.00 0.00 H new ATOM 0 HB3 PHE A 89 4.217 0.610 6.401 1.00 0.00 H new ATOM 0 HD1 PHE A 89 2.607 -2.513 7.699 1.00 0.00 H new ATOM 0 HD2 PHE A 89 6.046 0.031 7.867 1.00 0.00 H new ATOM 0 HE1 PHE A 89 3.800 -4.200 9.027 1.00 0.00 H new ATOM 0 HE2 PHE A 89 7.228 -1.669 9.191 1.00 0.00 H new ATOM 0 HZ PHE A 89 6.107 -3.782 9.777 1.00 0.00 H new ATOM 1358 N GLU A 90 3.717 2.731 8.397 1.00 0.00 N ATOM 1359 CA GLU A 90 4.326 3.684 9.350 1.00 0.00 C ATOM 1360 C GLU A 90 3.273 4.372 10.264 1.00 0.00 C ATOM 1361 O GLU A 90 3.576 4.747 11.401 1.00 0.00 O ATOM 1362 CB GLU A 90 5.142 4.735 8.556 1.00 0.00 C ATOM 1363 CG GLU A 90 6.420 4.174 7.889 1.00 0.00 C ATOM 1364 CD GLU A 90 7.458 3.672 8.911 1.00 0.00 C ATOM 1365 OE1 GLU A 90 8.105 4.519 9.570 1.00 0.00 O ATOM 1366 OE2 GLU A 90 7.616 2.444 9.082 1.00 0.00 O ATOM 0 H GLU A 90 3.792 3.026 7.424 1.00 0.00 H new ATOM 0 HA GLU A 90 4.984 3.126 10.016 1.00 0.00 H new ATOM 0 HB2 GLU A 90 4.504 5.168 7.786 1.00 0.00 H new ATOM 0 HB3 GLU A 90 5.423 5.545 9.229 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.147 3.355 7.224 1.00 0.00 H new ATOM 0 HG3 GLU A 90 6.872 4.950 7.271 1.00 0.00 H new ATOM 1373 N ALA A 91 2.046 4.545 9.746 1.00 0.00 N ATOM 1374 CA ALA A 91 0.900 5.101 10.513 1.00 0.00 C ATOM 1375 C ALA A 91 0.219 4.025 11.397 1.00 0.00 C ATOM 1376 O ALA A 91 -0.576 4.354 12.288 1.00 0.00 O ATOM 1377 CB ALA A 91 -0.125 5.718 9.540 1.00 0.00 C ATOM 0 H ALA A 91 1.812 4.305 8.783 1.00 0.00 H new ATOM 0 HA ALA A 91 1.285 5.873 11.179 1.00 0.00 H new ATOM 0 HB1 ALA A 91 -0.964 6.125 10.105 1.00 0.00 H new ATOM 0 HB2 ALA A 91 0.350 6.516 8.970 1.00 0.00 H new ATOM 0 HB3 ALA A 91 -0.486 4.949 8.857 1.00 0.00 H new ATOM 1383 N GLY A 92 0.534 2.739 11.123 1.00 0.00 N ATOM 1384 CA GLY A 92 -0.120 1.598 11.789 1.00 0.00 C ATOM 1385 C GLY A 92 -1.511 1.279 11.222 1.00 0.00 C ATOM 1386 O GLY A 92 -2.230 0.433 11.753 1.00 0.00 O ATOM 0 H GLY A 92 1.242 2.468 10.440 1.00 0.00 H new ATOM 0 HA2 GLY A 92 0.515 0.717 11.692 1.00 0.00 H new ATOM 0 HA3 GLY A 92 -0.210 1.811 12.854 1.00 0.00 H new ATOM 1390 N MET A 93 -1.878 1.954 10.121 1.00 0.00 N ATOM 1391 CA MET A 93 -3.203 1.823 9.464 1.00 0.00 C ATOM 1392 C MET A 93 -3.129 0.979 8.168 1.00 0.00 C ATOM 1393 O MET A 93 -4.041 1.033 7.337 1.00 0.00 O ATOM 1394 CB MET A 93 -3.741 3.244 9.166 1.00 0.00 C ATOM 1395 CG MET A 93 -4.029 4.066 10.423 1.00 0.00 C ATOM 1396 SD MET A 93 -5.304 3.314 11.463 1.00 0.00 S ATOM 1397 CE MET A 93 -6.721 3.285 10.360 1.00 0.00 C ATOM 0 H MET A 93 -1.261 2.616 9.651 1.00 0.00 H new ATOM 0 HA MET A 93 -3.881 1.296 10.135 1.00 0.00 H new ATOM 0 HB2 MET A 93 -3.015 3.777 8.552 1.00 0.00 H new ATOM 0 HB3 MET A 93 -4.655 3.161 8.579 1.00 0.00 H new ATOM 0 HG2 MET A 93 -3.111 4.175 11.000 1.00 0.00 H new ATOM 0 HG3 MET A 93 -4.345 5.068 10.134 1.00 0.00 H new ATOM 0 HE1 MET A 93 -7.609 3.615 10.900 1.00 0.00 H new ATOM 0 HE2 MET A 93 -6.540 3.952 9.517 1.00 0.00 H new ATOM 0 HE3 MET A 93 -6.875 2.270 9.993 1.00 0.00 H new ATOM 1407 N ALA A 94 -2.032 0.207 8.036 1.00 0.00 N ATOM 1408 CA ALA A 94 -1.752 -0.699 6.897 1.00 0.00 C ATOM 1409 C ALA A 94 -2.914 -1.699 6.562 1.00 0.00 C ATOM 1410 O ALA A 94 -3.157 -2.642 7.328 1.00 0.00 O ATOM 1411 CB ALA A 94 -0.454 -1.472 7.191 1.00 0.00 C ATOM 0 H ALA A 94 -1.292 0.194 8.738 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.650 -0.072 6.011 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.235 -2.144 6.361 1.00 0.00 H new ATOM 0 HB2 ALA A 94 0.369 -0.768 7.315 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -0.576 -2.053 8.105 1.00 0.00 H new ATOM 1417 N PRO A 95 -3.648 -1.502 5.412 1.00 0.00 N ATOM 1418 CA PRO A 95 -4.701 -2.448 4.948 1.00 0.00 C ATOM 1419 C PRO A 95 -4.135 -3.620 4.069 1.00 0.00 C ATOM 1420 O PRO A 95 -2.961 -3.586 3.681 1.00 0.00 O ATOM 1421 CB PRO A 95 -5.611 -1.501 4.133 1.00 0.00 C ATOM 1422 CG PRO A 95 -4.654 -0.561 3.469 1.00 0.00 C ATOM 1423 CD PRO A 95 -3.543 -0.330 4.485 1.00 0.00 C ATOM 0 HA PRO A 95 -5.202 -2.974 5.761 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -6.204 -2.049 3.401 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -6.311 -0.969 4.777 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -4.260 -0.988 2.547 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -5.144 0.376 3.203 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -2.566 -0.288 4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -3.678 0.612 5.016 1.00 0.00 H new ATOM 1431 N PRO A 96 -4.946 -4.701 3.778 1.00 0.00 N ATOM 1432 CA PRO A 96 -4.517 -5.820 2.880 1.00 0.00 C ATOM 1433 C PRO A 96 -4.129 -5.384 1.426 1.00 0.00 C ATOM 1434 O PRO A 96 -4.905 -4.722 0.721 1.00 0.00 O ATOM 1435 CB PRO A 96 -5.736 -6.794 2.899 1.00 0.00 C ATOM 1436 CG PRO A 96 -6.887 -5.972 3.396 1.00 0.00 C ATOM 1437 CD PRO A 96 -6.289 -4.972 4.360 1.00 0.00 C ATOM 0 HA PRO A 96 -3.592 -6.273 3.237 1.00 0.00 H new ATOM 0 HB2 PRO A 96 -5.937 -7.193 1.905 1.00 0.00 H new ATOM 0 HB3 PRO A 96 -5.549 -7.646 3.553 1.00 0.00 H new ATOM 0 HG2 PRO A 96 -7.393 -5.468 2.572 1.00 0.00 H new ATOM 0 HG3 PRO A 96 -7.630 -6.597 3.891 1.00 0.00 H new ATOM 0 HD2 PRO A 96 -6.891 -4.065 4.424 1.00 0.00 H new ATOM 0 HD3 PRO A 96 -6.216 -5.379 5.369 1.00 0.00 H new ATOM 1445 N VAL A 97 -2.908 -5.790 1.007 1.00 0.00 N ATOM 1446 CA VAL A 97 -2.331 -5.534 -0.338 1.00 0.00 C ATOM 1447 C VAL A 97 -2.135 -6.888 -1.082 1.00 0.00 C ATOM 1448 O VAL A 97 -2.416 -7.951 -0.530 1.00 0.00 O ATOM 1449 CB VAL A 97 -0.942 -4.772 -0.189 1.00 0.00 C ATOM 1450 CG1 VAL A 97 0.116 -5.668 0.497 1.00 0.00 C ATOM 1451 CG2 VAL A 97 -0.389 -4.218 -1.531 1.00 0.00 C ATOM 0 H VAL A 97 -2.278 -6.319 1.610 1.00 0.00 H new ATOM 0 HA VAL A 97 -3.010 -4.908 -0.917 1.00 0.00 H new ATOM 0 HB VAL A 97 -1.148 -3.909 0.444 1.00 0.00 H new ATOM 0 HG11 VAL A 97 1.054 -5.121 0.585 1.00 0.00 H new ATOM 0 HG12 VAL A 97 -0.234 -5.950 1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 97 0.274 -6.566 -0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 97 0.559 -3.711 -1.352 1.00 0.00 H new ATOM 0 HG22 VAL A 97 -0.235 -5.041 -2.229 1.00 0.00 H new ATOM 0 HG23 VAL A 97 -1.103 -3.512 -1.955 1.00 0.00 H new ATOM 1461 N VAL A 98 -1.705 -6.847 -2.353 1.00 0.00 N ATOM 1462 CA VAL A 98 -1.186 -8.043 -3.052 1.00 0.00 C ATOM 1463 C VAL A 98 0.373 -8.097 -2.966 1.00 0.00 C ATOM 1464 O VAL A 98 1.032 -7.104 -2.638 1.00 0.00 O ATOM 1465 CB VAL A 98 -1.657 -8.087 -4.564 1.00 0.00 C ATOM 1466 CG1 VAL A 98 -3.192 -7.909 -4.696 1.00 0.00 C ATOM 1467 CG2 VAL A 98 -0.918 -7.048 -5.433 1.00 0.00 C ATOM 0 H VAL A 98 -1.705 -6.000 -2.921 1.00 0.00 H new ATOM 0 HA VAL A 98 -1.597 -8.919 -2.551 1.00 0.00 H new ATOM 0 HB VAL A 98 -1.398 -9.078 -4.936 1.00 0.00 H new ATOM 0 HG11 VAL A 98 -3.473 -7.945 -5.748 1.00 0.00 H new ATOM 0 HG12 VAL A 98 -3.699 -8.710 -4.157 1.00 0.00 H new ATOM 0 HG13 VAL A 98 -3.484 -6.947 -4.275 1.00 0.00 H new ATOM 0 HG21 VAL A 98 -1.273 -7.115 -6.461 1.00 0.00 H new ATOM 0 HG22 VAL A 98 -1.111 -6.047 -5.047 1.00 0.00 H new ATOM 0 HG23 VAL A 98 0.153 -7.247 -5.406 1.00 0.00 H new ATOM 1477 N LEU A 99 0.931 -9.285 -3.200 1.00 0.00 N ATOM 1478 CA LEU A 99 2.369 -9.483 -3.547 1.00 0.00 C ATOM 1479 C LEU A 99 2.466 -10.007 -4.997 1.00 0.00 C ATOM 1480 O LEU A 99 3.448 -9.761 -5.700 1.00 0.00 O ATOM 1481 CB LEU A 99 3.057 -10.506 -2.574 1.00 0.00 C ATOM 1482 CG LEU A 99 3.841 -9.901 -1.373 1.00 0.00 C ATOM 1483 CD1 LEU A 99 4.292 -11.017 -0.404 1.00 0.00 C ATOM 1484 CD2 LEU A 99 5.049 -9.060 -1.850 1.00 0.00 C ATOM 0 H LEU A 99 0.404 -10.158 -3.157 1.00 0.00 H new ATOM 0 HA LEU A 99 2.884 -8.527 -3.451 1.00 0.00 H new ATOM 0 HB2 LEU A 99 2.289 -11.172 -2.180 1.00 0.00 H new ATOM 0 HB3 LEU A 99 3.744 -11.121 -3.155 1.00 0.00 H new ATOM 0 HG LEU A 99 3.169 -9.230 -0.838 1.00 0.00 H new ATOM 0 HD11 LEU A 99 4.839 -10.576 0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 99 3.417 -11.546 -0.025 1.00 0.00 H new ATOM 0 HD13 LEU A 99 4.939 -11.718 -0.932 1.00 0.00 H new ATOM 0 HD21 LEU A 99 5.573 -8.653 -0.985 1.00 0.00 H new ATOM 0 HD22 LEU A 99 5.729 -9.691 -2.422 1.00 0.00 H new ATOM 0 HD23 LEU A 99 4.697 -8.242 -2.479 1.00 0.00 H new ATOM 1496 N GLN A 100 1.411 -10.745 -5.404 1.00 0.00 N ATOM 1497 CA GLN A 100 1.335 -11.471 -6.689 1.00 0.00 C ATOM 1498 C GLN A 100 1.481 -10.522 -7.903 1.00 0.00 C ATOM 1499 O GLN A 100 2.239 -10.800 -8.836 1.00 0.00 O ATOM 1500 CB GLN A 100 -0.014 -12.240 -6.751 1.00 0.00 C ATOM 1501 CG GLN A 100 -0.253 -13.180 -5.549 1.00 0.00 C ATOM 1502 CD GLN A 100 -1.559 -13.973 -5.635 1.00 0.00 C ATOM 1503 OE1 GLN A 100 -1.604 -15.059 -6.196 1.00 0.00 O ATOM 1504 NE2 GLN A 100 -2.626 -13.438 -5.078 1.00 0.00 N ATOM 0 H GLN A 100 0.571 -10.855 -4.836 1.00 0.00 H new ATOM 0 HA GLN A 100 2.167 -12.173 -6.741 1.00 0.00 H new ATOM 0 HB2 GLN A 100 -0.830 -11.519 -6.804 1.00 0.00 H new ATOM 0 HB3 GLN A 100 -0.046 -12.826 -7.670 1.00 0.00 H new ATOM 0 HG2 GLN A 100 0.581 -13.878 -5.474 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -0.257 -12.589 -4.633 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -2.560 -12.531 -4.617 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -3.518 -13.931 -5.108 1.00 0.00 H new ATOM 1513 N SER A 101 0.754 -9.392 -7.862 1.00 0.00 N ATOM 1514 CA SER A 101 0.816 -8.365 -8.927 1.00 0.00 C ATOM 1515 C SER A 101 1.788 -7.215 -8.568 1.00 0.00 C ATOM 1516 O SER A 101 2.267 -6.525 -9.462 1.00 0.00 O ATOM 1517 CB SER A 101 -0.590 -7.803 -9.229 1.00 0.00 C ATOM 1518 OG SER A 101 -0.566 -6.902 -10.335 1.00 0.00 O ATOM 0 H SER A 101 0.114 -9.163 -7.102 1.00 0.00 H new ATOM 0 HA SER A 101 1.200 -8.855 -9.822 1.00 0.00 H new ATOM 0 HB2 SER A 101 -1.273 -8.625 -9.443 1.00 0.00 H new ATOM 0 HB3 SER A 101 -0.975 -7.289 -8.348 1.00 0.00 H new ATOM 0 HG SER A 101 -1.471 -6.565 -10.502 1.00 0.00 H new ATOM 1524 N THR A 102 2.050 -6.996 -7.259 1.00 0.00 N ATOM 1525 CA THR A 102 3.038 -5.974 -6.808 1.00 0.00 C ATOM 1526 C THR A 102 4.472 -6.319 -7.289 1.00 0.00 C ATOM 1527 O THR A 102 5.084 -7.289 -6.819 1.00 0.00 O ATOM 1528 CB THR A 102 3.037 -5.787 -5.250 1.00 0.00 C ATOM 1529 OG1 THR A 102 1.730 -5.429 -4.794 1.00 0.00 O ATOM 1530 CG2 THR A 102 4.018 -4.697 -4.788 1.00 0.00 C ATOM 0 H THR A 102 1.599 -7.505 -6.499 1.00 0.00 H new ATOM 0 HA THR A 102 2.726 -5.033 -7.262 1.00 0.00 H new ATOM 0 HB THR A 102 3.350 -6.741 -4.826 1.00 0.00 H new ATOM 0 HG1 THR A 102 1.475 -6.007 -4.044 1.00 0.00 H new ATOM 0 HG21 THR A 102 3.978 -4.608 -3.702 1.00 0.00 H new ATOM 0 HG22 THR A 102 5.030 -4.965 -5.093 1.00 0.00 H new ATOM 0 HG23 THR A 102 3.743 -3.744 -5.240 1.00 0.00 H new ATOM 1538 N GLU A 103 4.979 -5.511 -8.240 1.00 0.00 N ATOM 1539 CA GLU A 103 6.342 -5.650 -8.803 1.00 0.00 C ATOM 1540 C GLU A 103 7.448 -5.371 -7.739 1.00 0.00 C ATOM 1541 O GLU A 103 7.218 -4.648 -6.767 1.00 0.00 O ATOM 1542 CB GLU A 103 6.506 -4.690 -10.024 1.00 0.00 C ATOM 1543 CG GLU A 103 5.642 -5.035 -11.274 1.00 0.00 C ATOM 1544 CD GLU A 103 4.178 -4.555 -11.215 1.00 0.00 C ATOM 1545 OE1 GLU A 103 3.909 -3.502 -10.607 1.00 0.00 O ATOM 1546 OE2 GLU A 103 3.300 -5.211 -11.812 1.00 0.00 O ATOM 0 H GLU A 103 4.452 -4.737 -8.644 1.00 0.00 H new ATOM 0 HA GLU A 103 6.466 -6.683 -9.129 1.00 0.00 H new ATOM 0 HB2 GLU A 103 6.260 -3.678 -9.703 1.00 0.00 H new ATOM 0 HB3 GLU A 103 7.555 -4.684 -10.320 1.00 0.00 H new ATOM 0 HG2 GLU A 103 6.115 -4.599 -12.154 1.00 0.00 H new ATOM 0 HG3 GLU A 103 5.647 -6.116 -11.412 1.00 0.00 H new ATOM 1553 N LYS A 104 8.659 -5.935 -7.954 1.00 0.00 N ATOM 1554 CA LYS A 104 9.829 -5.757 -7.033 1.00 0.00 C ATOM 1555 C LYS A 104 10.344 -4.295 -7.022 1.00 0.00 C ATOM 1556 O LYS A 104 11.098 -3.897 -6.129 1.00 0.00 O ATOM 1557 CB LYS A 104 10.996 -6.727 -7.396 1.00 0.00 C ATOM 1558 CG LYS A 104 10.761 -8.223 -7.055 1.00 0.00 C ATOM 1559 CD LYS A 104 9.698 -8.917 -7.945 1.00 0.00 C ATOM 1560 CE LYS A 104 9.454 -10.378 -7.530 1.00 0.00 C ATOM 1561 NZ LYS A 104 8.513 -11.066 -8.457 1.00 0.00 N ATOM 0 H LYS A 104 8.862 -6.524 -8.762 1.00 0.00 H new ATOM 0 HA LYS A 104 9.471 -5.999 -6.032 1.00 0.00 H new ATOM 0 HB2 LYS A 104 11.193 -6.644 -8.465 1.00 0.00 H new ATOM 0 HB3 LYS A 104 11.895 -6.393 -6.879 1.00 0.00 H new ATOM 0 HG2 LYS A 104 11.705 -8.759 -7.151 1.00 0.00 H new ATOM 0 HG3 LYS A 104 10.454 -8.303 -6.012 1.00 0.00 H new ATOM 0 HD2 LYS A 104 8.761 -8.364 -7.887 1.00 0.00 H new ATOM 0 HD3 LYS A 104 10.022 -8.886 -8.985 1.00 0.00 H new ATOM 0 HE2 LYS A 104 10.403 -10.914 -7.511 1.00 0.00 H new ATOM 0 HE3 LYS A 104 9.052 -10.406 -6.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 8.374 -12.048 -8.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 7.599 -10.569 -8.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 8.908 -11.062 -9.419 1.00 0.00 H new ATOM 1575 N SER A 105 9.936 -3.523 -8.040 1.00 0.00 N ATOM 1576 CA SER A 105 10.193 -2.069 -8.133 1.00 0.00 C ATOM 1577 C SER A 105 9.551 -1.283 -6.964 1.00 0.00 C ATOM 1578 O SER A 105 10.007 -0.184 -6.626 1.00 0.00 O ATOM 1579 CB SER A 105 9.663 -1.540 -9.476 1.00 0.00 C ATOM 1580 OG SER A 105 9.769 -0.135 -9.553 1.00 0.00 O ATOM 0 H SER A 105 9.412 -3.890 -8.834 1.00 0.00 H new ATOM 0 HA SER A 105 11.271 -1.918 -8.069 1.00 0.00 H new ATOM 0 HB2 SER A 105 10.222 -1.994 -10.294 1.00 0.00 H new ATOM 0 HB3 SER A 105 8.621 -1.835 -9.600 1.00 0.00 H new ATOM 0 HG SER A 105 9.142 0.204 -10.225 1.00 0.00 H new ATOM 1586 N ALA A 106 8.465 -1.838 -6.385 1.00 0.00 N ATOM 1587 CA ALA A 106 7.814 -1.275 -5.182 1.00 0.00 C ATOM 1588 C ALA A 106 8.809 -1.091 -4.016 1.00 0.00 C ATOM 1589 O ALA A 106 8.758 -0.085 -3.317 1.00 0.00 O ATOM 1590 CB ALA A 106 6.646 -2.161 -4.741 1.00 0.00 C ATOM 0 H ALA A 106 8.017 -2.684 -6.736 1.00 0.00 H new ATOM 0 HA ALA A 106 7.436 -0.289 -5.452 1.00 0.00 H new ATOM 0 HB1 ALA A 106 6.178 -1.732 -3.855 1.00 0.00 H new ATOM 0 HB2 ALA A 106 5.912 -2.222 -5.545 1.00 0.00 H new ATOM 0 HB3 ALA A 106 7.015 -3.160 -4.509 1.00 0.00 H new ATOM 1596 N LEU A 107 9.751 -2.051 -3.872 1.00 0.00 N ATOM 1597 CA LEU A 107 10.769 -2.099 -2.769 1.00 0.00 C ATOM 1598 C LEU A 107 11.797 -0.918 -2.824 1.00 0.00 C ATOM 1599 O LEU A 107 12.719 -0.859 -2.011 1.00 0.00 O ATOM 1600 CB LEU A 107 11.517 -3.482 -2.800 1.00 0.00 C ATOM 1601 CG LEU A 107 10.752 -4.737 -2.231 1.00 0.00 C ATOM 1602 CD1 LEU A 107 9.353 -4.929 -2.852 1.00 0.00 C ATOM 1603 CD2 LEU A 107 11.602 -6.023 -2.401 1.00 0.00 C ATOM 0 H LEU A 107 9.836 -2.831 -4.523 1.00 0.00 H new ATOM 0 HA LEU A 107 10.228 -1.987 -1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 107 11.789 -3.694 -3.834 1.00 0.00 H new ATOM 0 HB3 LEU A 107 12.447 -3.374 -2.242 1.00 0.00 H new ATOM 0 HG LEU A 107 10.598 -4.546 -1.169 1.00 0.00 H new ATOM 0 HD11 LEU A 107 8.880 -5.810 -2.418 1.00 0.00 H new ATOM 0 HD12 LEU A 107 8.741 -4.050 -2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 107 9.448 -5.063 -3.930 1.00 0.00 H new ATOM 0 HD21 LEU A 107 11.054 -6.877 -2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 107 11.807 -6.186 -3.459 1.00 0.00 H new ATOM 0 HD23 LEU A 107 12.543 -5.911 -1.862 1.00 0.00 H new ATOM 1615 N ARG A 108 11.601 0.020 -3.773 1.00 0.00 N ATOM 1616 CA ARG A 108 12.430 1.243 -3.931 1.00 0.00 C ATOM 1617 C ARG A 108 11.737 2.468 -3.278 1.00 0.00 C ATOM 1618 O ARG A 108 12.327 3.544 -3.149 1.00 0.00 O ATOM 1619 CB ARG A 108 12.674 1.499 -5.442 1.00 0.00 C ATOM 1620 CG ARG A 108 13.439 0.365 -6.170 1.00 0.00 C ATOM 1621 CD ARG A 108 13.536 0.596 -7.693 1.00 0.00 C ATOM 1622 NE ARG A 108 14.053 1.938 -8.017 1.00 0.00 N ATOM 1623 CZ ARG A 108 15.303 2.245 -8.301 1.00 0.00 C ATOM 1624 NH1 ARG A 108 16.245 1.344 -8.325 1.00 0.00 N ATOM 1625 NH2 ARG A 108 15.610 3.477 -8.541 1.00 0.00 N ATOM 0 H ARG A 108 10.853 -0.047 -4.463 1.00 0.00 H new ATOM 0 HA ARG A 108 13.385 1.095 -3.428 1.00 0.00 H new ATOM 0 HB2 ARG A 108 11.712 1.645 -5.933 1.00 0.00 H new ATOM 0 HB3 ARG A 108 13.233 2.428 -5.555 1.00 0.00 H new ATOM 0 HG2 ARG A 108 14.443 0.284 -5.754 1.00 0.00 H new ATOM 0 HG3 ARG A 108 12.939 -0.585 -5.982 1.00 0.00 H new ATOM 0 HD2 ARG A 108 14.187 -0.159 -8.133 1.00 0.00 H new ATOM 0 HD3 ARG A 108 12.551 0.469 -8.142 1.00 0.00 H new ATOM 0 HE ARG A 108 13.378 2.703 -8.022 1.00 0.00 H new ATOM 0 HH11 ARG A 108 16.024 0.369 -8.120 1.00 0.00 H new ATOM 0 HH12 ARG A 108 17.203 1.614 -8.548 1.00 0.00 H new ATOM 0 HH21 ARG A 108 14.889 4.198 -8.509 1.00 0.00 H new ATOM 0 HH22 ARG A 108 16.573 3.729 -8.762 1.00 0.00 H new ATOM 1639 N TYR A 109 10.466 2.277 -2.893 1.00 0.00 N ATOM 1640 CA TYR A 109 9.613 3.297 -2.257 1.00 0.00 C ATOM 1641 C TYR A 109 9.158 2.769 -0.877 1.00 0.00 C ATOM 1642 O TYR A 109 9.244 3.472 0.133 1.00 0.00 O ATOM 1643 CB TYR A 109 8.381 3.587 -3.152 1.00 0.00 C ATOM 1644 CG TYR A 109 8.707 3.938 -4.622 1.00 0.00 C ATOM 1645 CD1 TYR A 109 8.935 2.934 -5.578 1.00 0.00 C ATOM 1646 CD2 TYR A 109 8.787 5.267 -5.052 1.00 0.00 C ATOM 1647 CE1 TYR A 109 9.222 3.246 -6.894 1.00 0.00 C ATOM 1648 CE2 TYR A 109 9.074 5.579 -6.367 1.00 0.00 C ATOM 1649 CZ TYR A 109 9.292 4.566 -7.282 1.00 0.00 C ATOM 1650 OH TYR A 109 9.585 4.880 -8.595 1.00 0.00 O ATOM 0 H TYR A 109 9.988 1.384 -3.018 1.00 0.00 H new ATOM 0 HA TYR A 109 10.172 4.224 -2.130 1.00 0.00 H new ATOM 0 HB2 TYR A 109 7.728 2.714 -3.139 1.00 0.00 H new ATOM 0 HB3 TYR A 109 7.819 4.412 -2.714 1.00 0.00 H new ATOM 0 HD1 TYR A 109 8.885 1.897 -5.279 1.00 0.00 H new ATOM 0 HD2 TYR A 109 8.621 6.064 -4.342 1.00 0.00 H new ATOM 0 HE1 TYR A 109 9.390 2.459 -7.614 1.00 0.00 H new ATOM 0 HE2 TYR A 109 9.128 6.611 -6.679 1.00 0.00 H new ATOM 0 HH TYR A 109 9.595 5.854 -8.704 1.00 0.00 H new ATOM 1660 N VAL A 110 8.647 1.518 -0.869 1.00 0.00 N ATOM 1661 CA VAL A 110 8.404 0.742 0.369 1.00 0.00 C ATOM 1662 C VAL A 110 9.646 -0.097 0.753 1.00 0.00 C ATOM 1663 O VAL A 110 10.715 0.001 0.148 1.00 0.00 O ATOM 1664 CB VAL A 110 7.193 -0.270 0.236 1.00 0.00 C ATOM 1665 CG1 VAL A 110 5.873 0.405 -0.095 1.00 0.00 C ATOM 1666 CG2 VAL A 110 7.484 -1.365 -0.798 1.00 0.00 C ATOM 0 H VAL A 110 8.391 1.017 -1.720 1.00 0.00 H new ATOM 0 HA VAL A 110 8.175 1.487 1.131 1.00 0.00 H new ATOM 0 HB VAL A 110 7.089 -0.721 1.223 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.088 -0.348 -0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 110 5.620 1.115 0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 110 5.962 0.933 -1.044 1.00 0.00 H new ATOM 0 HG21 VAL A 110 6.631 -2.041 -0.862 1.00 0.00 H new ATOM 0 HG22 VAL A 110 7.659 -0.908 -1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 110 8.369 -1.925 -0.496 1.00 0.00 H new ATOM 1676 N SER A 111 9.463 -0.911 1.787 1.00 0.00 N ATOM 1677 CA SER A 111 10.253 -2.126 2.016 1.00 0.00 C ATOM 1678 C SER A 111 9.360 -3.366 1.779 1.00 0.00 C ATOM 1679 O SER A 111 8.126 -3.267 1.790 1.00 0.00 O ATOM 1680 CB SER A 111 10.784 -2.120 3.449 1.00 0.00 C ATOM 1681 OG SER A 111 11.579 -3.258 3.711 1.00 0.00 O ATOM 0 H SER A 111 8.754 -0.748 2.502 1.00 0.00 H new ATOM 0 HA SER A 111 11.096 -2.159 1.326 1.00 0.00 H new ATOM 0 HB2 SER A 111 11.372 -1.218 3.617 1.00 0.00 H new ATOM 0 HB3 SER A 111 9.948 -2.090 4.148 1.00 0.00 H new ATOM 0 HG SER A 111 11.905 -3.224 4.635 1.00 0.00 H new ATOM 1687 N LEU A 112 9.988 -4.523 1.553 1.00 0.00 N ATOM 1688 CA LEU A 112 9.282 -5.825 1.444 1.00 0.00 C ATOM 1689 C LEU A 112 8.371 -6.110 2.673 1.00 0.00 C ATOM 1690 O LEU A 112 7.274 -6.661 2.532 1.00 0.00 O ATOM 1691 CB LEU A 112 10.340 -6.955 1.238 1.00 0.00 C ATOM 1692 CG LEU A 112 9.842 -8.456 1.303 1.00 0.00 C ATOM 1693 CD1 LEU A 112 10.575 -9.342 0.272 1.00 0.00 C ATOM 1694 CD2 LEU A 112 10.010 -9.047 2.734 1.00 0.00 C ATOM 0 H LEU A 112 10.999 -4.595 1.439 1.00 0.00 H new ATOM 0 HA LEU A 112 8.614 -5.790 0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 112 10.810 -6.800 0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 112 11.117 -6.827 1.992 1.00 0.00 H new ATOM 0 HG LEU A 112 8.781 -8.450 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 112 10.208 -10.366 0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 112 10.390 -8.961 -0.732 1.00 0.00 H new ATOM 0 HD13 LEU A 112 11.646 -9.326 0.474 1.00 0.00 H new ATOM 0 HD21 LEU A 112 9.659 -10.079 2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 112 11.062 -9.019 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 112 9.427 -8.458 3.442 1.00 0.00 H new ATOM 1706 N ALA A 113 8.842 -5.704 3.864 1.00 0.00 N ATOM 1707 CA ALA A 113 8.148 -5.940 5.155 1.00 0.00 C ATOM 1708 C ALA A 113 6.756 -5.255 5.244 1.00 0.00 C ATOM 1709 O ALA A 113 5.858 -5.774 5.918 1.00 0.00 O ATOM 1710 CB ALA A 113 9.055 -5.486 6.307 1.00 0.00 C ATOM 0 H ALA A 113 9.722 -5.198 3.966 1.00 0.00 H new ATOM 0 HA ALA A 113 7.954 -7.010 5.229 1.00 0.00 H new ATOM 0 HB1 ALA A 113 8.549 -5.657 7.257 1.00 0.00 H new ATOM 0 HB2 ALA A 113 9.985 -6.054 6.283 1.00 0.00 H new ATOM 0 HB3 ALA A 113 9.275 -4.424 6.200 1.00 0.00 H new ATOM 1716 N ASP A 114 6.588 -4.099 4.558 1.00 0.00 N ATOM 1717 CA ASP A 114 5.282 -3.400 4.471 1.00 0.00 C ATOM 1718 C ASP A 114 4.241 -4.305 3.783 1.00 0.00 C ATOM 1719 O ASP A 114 3.119 -4.483 4.274 1.00 0.00 O ATOM 1720 CB ASP A 114 5.428 -2.085 3.665 1.00 0.00 C ATOM 1721 CG ASP A 114 6.450 -1.120 4.274 1.00 0.00 C ATOM 1722 OD1 ASP A 114 7.659 -1.401 4.193 1.00 0.00 O ATOM 1723 OD2 ASP A 114 6.057 -0.090 4.833 1.00 0.00 O ATOM 0 H ASP A 114 7.342 -3.630 4.056 1.00 0.00 H new ATOM 0 HA ASP A 114 4.949 -3.167 5.482 1.00 0.00 H new ATOM 0 HB2 ASP A 114 5.725 -2.323 2.643 1.00 0.00 H new ATOM 0 HB3 ASP A 114 4.458 -1.590 3.608 1.00 0.00 H new ATOM 1728 N LEU A 115 4.679 -4.903 2.663 1.00 0.00 N ATOM 1729 CA LEU A 115 3.828 -5.723 1.790 1.00 0.00 C ATOM 1730 C LEU A 115 3.389 -7.007 2.519 1.00 0.00 C ATOM 1731 O LEU A 115 2.201 -7.236 2.728 1.00 0.00 O ATOM 1732 CB LEU A 115 4.581 -6.105 0.472 1.00 0.00 C ATOM 1733 CG LEU A 115 5.472 -5.005 -0.210 1.00 0.00 C ATOM 1734 CD1 LEU A 115 5.872 -5.403 -1.636 1.00 0.00 C ATOM 1735 CD2 LEU A 115 4.799 -3.642 -0.219 1.00 0.00 C ATOM 0 H LEU A 115 5.643 -4.829 2.337 1.00 0.00 H new ATOM 0 HA LEU A 115 2.948 -5.133 1.534 1.00 0.00 H new ATOM 0 HB2 LEU A 115 5.216 -6.964 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 115 3.838 -6.432 -0.255 1.00 0.00 H new ATOM 0 HG LEU A 115 6.375 -4.929 0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 115 6.487 -4.617 -2.074 1.00 0.00 H new ATOM 0 HD12 LEU A 115 6.438 -6.334 -1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 115 4.975 -5.541 -2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 115 5.454 -2.916 -0.701 1.00 0.00 H new ATOM 0 HD22 LEU A 115 3.860 -3.704 -0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 115 4.600 -3.328 0.806 1.00 0.00 H new ATOM 1747 N GLN A 116 4.393 -7.775 2.983 1.00 0.00 N ATOM 1748 CA GLN A 116 4.204 -9.143 3.535 1.00 0.00 C ATOM 1749 C GLN A 116 3.391 -9.143 4.844 1.00 0.00 C ATOM 1750 O GLN A 116 2.780 -10.155 5.206 1.00 0.00 O ATOM 1751 CB GLN A 116 5.586 -9.807 3.742 1.00 0.00 C ATOM 1752 CG GLN A 116 6.466 -9.858 2.452 1.00 0.00 C ATOM 1753 CD GLN A 116 7.065 -11.236 2.122 1.00 0.00 C ATOM 1754 OE1 GLN A 116 7.277 -12.067 2.993 1.00 0.00 O ATOM 1755 NE2 GLN A 116 7.380 -11.467 0.860 1.00 0.00 N ATOM 0 H GLN A 116 5.366 -7.468 2.988 1.00 0.00 H new ATOM 0 HA GLN A 116 3.624 -9.720 2.815 1.00 0.00 H new ATOM 0 HB2 GLN A 116 6.126 -9.263 4.517 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.438 -10.823 4.109 1.00 0.00 H new ATOM 0 HG2 GLN A 116 5.862 -9.530 1.606 1.00 0.00 H new ATOM 0 HG3 GLN A 116 7.281 -9.142 2.559 1.00 0.00 H new ATOM 0 HE21 GLN A 116 7.194 -10.759 0.150 1.00 0.00 H new ATOM 0 HE22 GLN A 116 7.809 -12.354 0.596 1.00 0.00 H new ATOM 1764 N ALA A 117 3.423 -7.998 5.548 1.00 0.00 N ATOM 1765 CA ALA A 117 2.585 -7.741 6.745 1.00 0.00 C ATOM 1766 C ALA A 117 1.068 -8.027 6.513 1.00 0.00 C ATOM 1767 O ALA A 117 0.394 -8.571 7.396 1.00 0.00 O ATOM 1768 CB ALA A 117 2.778 -6.289 7.208 1.00 0.00 C ATOM 0 H ALA A 117 4.033 -7.217 5.306 1.00 0.00 H new ATOM 0 HA ALA A 117 2.917 -8.436 7.517 1.00 0.00 H new ATOM 0 HB1 ALA A 117 2.161 -6.103 8.087 1.00 0.00 H new ATOM 0 HB2 ALA A 117 3.826 -6.123 7.458 1.00 0.00 H new ATOM 0 HB3 ALA A 117 2.484 -5.610 6.408 1.00 0.00 H new ATOM 1774 N HIS A 118 0.536 -7.651 5.324 1.00 0.00 N ATOM 1775 CA HIS A 118 -0.917 -7.791 4.994 1.00 0.00 C ATOM 1776 C HIS A 118 -1.157 -8.243 3.522 1.00 0.00 C ATOM 1777 O HIS A 118 -2.253 -8.069 2.993 1.00 0.00 O ATOM 1778 CB HIS A 118 -1.659 -6.448 5.271 1.00 0.00 C ATOM 1779 CG HIS A 118 -1.626 -6.012 6.718 1.00 0.00 C ATOM 1780 ND1 HIS A 118 -0.805 -5.008 7.186 1.00 0.00 N ATOM 1781 CD2 HIS A 118 -2.274 -6.495 7.811 1.00 0.00 C ATOM 1782 CE1 HIS A 118 -0.952 -4.889 8.490 1.00 0.00 C ATOM 1783 NE2 HIS A 118 -1.833 -5.779 8.894 1.00 0.00 N ATOM 0 H HIS A 118 1.090 -7.246 4.569 1.00 0.00 H new ATOM 0 HA HIS A 118 -1.319 -8.574 5.637 1.00 0.00 H new ATOM 0 HB2 HIS A 118 -1.213 -5.666 4.657 1.00 0.00 H new ATOM 0 HB3 HIS A 118 -2.698 -6.548 4.956 1.00 0.00 H new ATOM 0 HD2 HIS A 118 -3.001 -7.294 7.824 1.00 0.00 H new ATOM 0 HE1 HIS A 118 -0.436 -4.180 9.121 1.00 0.00 H new ATOM 0 HE2 HIS A 118 -2.139 -5.914 9.858 1.00 0.00 H new ATOM 1792 N ALA A 119 -0.148 -8.864 2.886 1.00 0.00 N ATOM 1793 CA ALA A 119 -0.246 -9.315 1.467 1.00 0.00 C ATOM 1794 C ALA A 119 -1.147 -10.558 1.283 1.00 0.00 C ATOM 1795 O ALA A 119 -1.754 -10.749 0.222 1.00 0.00 O ATOM 1796 CB ALA A 119 1.143 -9.619 0.915 1.00 0.00 C ATOM 0 H ALA A 119 0.750 -9.070 3.324 1.00 0.00 H new ATOM 0 HA ALA A 119 -0.707 -8.495 0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 119 1.059 -9.947 -0.121 1.00 0.00 H new ATOM 0 HB2 ALA A 119 1.758 -8.720 0.962 1.00 0.00 H new ATOM 0 HB3 ALA A 119 1.606 -10.407 1.509 1.00 0.00 H new