USER MOD reduce.3.24.130724 H: found=0, std=0, add=444, rem=0, adj=15 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= -0.604 USER MOD Single : A 42 CYS SG : rot 75:sc= 0.0629 USER MOD Single : A 45 MET CE :methyl -157:sc= -0.606 (180deg=-0.965) USER MOD Single : A 46 THR OG1 : rot 165:sc= -0.0492 USER MOD Single : A 53 SER OG : rot 170:sc= 0 USER MOD Single : A 79 CYS SG : rot -35:sc= -0.0189 USER MOD Single : A 81 CYS SG : rot 180:sc= -0.748 USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 GLN : amide:sc= -1.61! C(o=-1.6!,f=-5!) USER MOD Single : A 93 MET CE :methyl 141:sc= -0.393 (180deg=-1.36) USER MOD Single : A 100 GLN : amide:sc= -0.228 X(o=-0.23,f=0) USER MOD Single : A 101 SER OG : rot 180:sc= 0 USER MOD Single : A 102 THR OG1 : rot -74:sc= 0.954 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 180:sc= 0.00218 USER MOD Single : A 116 GLN : amide:sc= -0.648 K(o=-0.65,f=-2.3!) USER MOD Single : A 118 HIS : no HE2:sc= -0.459 X(o=-0.46,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 567 N THR A 40 6.657 0.797 -11.111 1.00 0.00 N ATOM 568 CA THR A 40 5.665 -0.301 -11.237 1.00 0.00 C ATOM 569 C THR A 40 5.271 -0.867 -9.847 1.00 0.00 C ATOM 570 O THR A 40 6.044 -1.586 -9.198 1.00 0.00 O ATOM 571 CB THR A 40 6.210 -1.450 -12.164 1.00 0.00 C ATOM 572 OG1 THR A 40 7.453 -1.968 -11.665 1.00 0.00 O ATOM 573 CG2 THR A 40 6.423 -0.973 -13.609 1.00 0.00 C ATOM 0 HA THR A 40 4.770 0.117 -11.698 1.00 0.00 H new ATOM 0 HB THR A 40 5.452 -2.233 -12.159 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.771 -2.682 -12.257 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.800 -1.799 -14.213 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.476 -0.625 -14.021 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.145 -0.157 -13.620 1.00 0.00 H new ATOM 581 N VAL A 41 4.068 -0.460 -9.375 1.00 0.00 N ATOM 582 CA VAL A 41 3.448 -0.946 -8.118 1.00 0.00 C ATOM 583 C VAL A 41 1.956 -1.280 -8.372 1.00 0.00 C ATOM 584 O VAL A 41 1.148 -0.379 -8.628 1.00 0.00 O ATOM 585 CB VAL A 41 3.527 0.122 -6.947 1.00 0.00 C ATOM 586 CG1 VAL A 41 2.918 -0.433 -5.622 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.971 0.621 -6.716 1.00 0.00 C ATOM 0 H VAL A 41 3.492 0.225 -9.864 1.00 0.00 H new ATOM 0 HA VAL A 41 4.006 -1.831 -7.810 1.00 0.00 H new ATOM 0 HB VAL A 41 2.928 0.976 -7.263 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.990 0.326 -4.843 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.871 -0.691 -5.783 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.467 -1.323 -5.314 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.979 1.350 -5.906 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.609 -0.222 -6.451 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.345 1.087 -7.628 1.00 0.00 H new ATOM 597 N CYS A 42 1.594 -2.571 -8.329 1.00 0.00 N ATOM 598 CA CYS A 42 0.178 -3.001 -8.326 1.00 0.00 C ATOM 599 C CYS A 42 -0.185 -3.513 -6.923 1.00 0.00 C ATOM 600 O CYS A 42 0.225 -4.600 -6.519 1.00 0.00 O ATOM 601 CB CYS A 42 -0.062 -4.091 -9.395 1.00 0.00 C ATOM 602 SG CYS A 42 0.342 -3.555 -11.072 1.00 0.00 S ATOM 0 H CYS A 42 2.261 -3.342 -8.296 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.462 -2.154 -8.574 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.536 -4.969 -9.148 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.107 -4.398 -9.362 1.00 0.00 H new ATOM 0 HG CYS A 42 1.633 -3.521 -11.217 1.00 0.00 H new ATOM 608 N ALA A 43 -0.967 -2.709 -6.194 1.00 0.00 N ATOM 609 CA ALA A 43 -1.358 -2.962 -4.794 1.00 0.00 C ATOM 610 C ALA A 43 -2.799 -2.481 -4.586 1.00 0.00 C ATOM 611 O ALA A 43 -3.255 -1.581 -5.299 1.00 0.00 O ATOM 612 CB ALA A 43 -0.390 -2.250 -3.827 1.00 0.00 C ATOM 0 H ALA A 43 -1.357 -1.843 -6.566 1.00 0.00 H new ATOM 0 HA ALA A 43 -1.305 -4.030 -4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.693 -2.447 -2.799 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.622 -2.623 -3.985 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.414 -1.176 -4.013 1.00 0.00 H new ATOM 618 N GLU A 44 -3.540 -3.073 -3.645 1.00 0.00 N ATOM 619 CA GLU A 44 -4.958 -2.711 -3.439 1.00 0.00 C ATOM 620 C GLU A 44 -5.199 -2.122 -2.030 1.00 0.00 C ATOM 621 O GLU A 44 -5.100 -2.829 -1.022 1.00 0.00 O ATOM 622 CB GLU A 44 -5.864 -3.941 -3.708 1.00 0.00 C ATOM 623 CG GLU A 44 -7.316 -3.555 -4.009 1.00 0.00 C ATOM 624 CD GLU A 44 -8.198 -4.743 -4.421 1.00 0.00 C ATOM 625 OE1 GLU A 44 -8.634 -5.512 -3.542 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.427 -4.938 -5.630 1.00 0.00 O ATOM 0 H GLU A 44 -3.193 -3.798 -3.017 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.219 -1.929 -4.152 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.461 -4.506 -4.549 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.841 -4.600 -2.840 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.747 -3.082 -3.127 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -7.327 -2.812 -4.806 1.00 0.00 H new ATOM 633 N MET A 45 -5.475 -0.806 -1.986 1.00 0.00 N ATOM 634 CA MET A 45 -5.819 -0.076 -0.750 1.00 0.00 C ATOM 635 C MET A 45 -7.356 -0.025 -0.549 1.00 0.00 C ATOM 636 O MET A 45 -8.104 0.146 -1.516 1.00 0.00 O ATOM 637 CB MET A 45 -5.240 1.357 -0.827 1.00 0.00 C ATOM 638 CG MET A 45 -3.722 1.411 -1.038 1.00 0.00 C ATOM 639 SD MET A 45 -2.810 0.735 0.363 1.00 0.00 S ATOM 640 CE MET A 45 -3.275 1.873 1.668 1.00 0.00 C ATOM 0 H MET A 45 -5.466 -0.212 -2.815 1.00 0.00 H new ATOM 0 HA MET A 45 -5.387 -0.599 0.103 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.728 1.891 -1.642 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.487 1.886 0.093 1.00 0.00 H new ATOM 0 HG2 MET A 45 -3.463 0.855 -1.939 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.417 2.445 -1.202 1.00 0.00 H new ATOM 0 HE1 MET A 45 -2.519 1.855 2.453 1.00 0.00 H new ATOM 0 HE2 MET A 45 -3.352 2.881 1.261 1.00 0.00 H new ATOM 0 HE3 MET A 45 -4.237 1.575 2.085 1.00 0.00 H new ATOM 650 N THR A 46 -7.815 -0.149 0.715 1.00 0.00 N ATOM 651 CA THR A 46 -9.264 -0.193 1.051 1.00 0.00 C ATOM 652 C THR A 46 -9.805 1.208 1.406 1.00 0.00 C ATOM 653 O THR A 46 -9.048 2.081 1.837 1.00 0.00 O ATOM 654 CB THR A 46 -9.547 -1.151 2.255 1.00 0.00 C ATOM 655 OG1 THR A 46 -8.948 -0.625 3.449 1.00 0.00 O ATOM 656 CG2 THR A 46 -9.012 -2.574 2.005 1.00 0.00 C ATOM 0 H THR A 46 -7.203 -0.221 1.527 1.00 0.00 H new ATOM 0 HA THR A 46 -9.772 -0.566 0.162 1.00 0.00 H new ATOM 0 HB THR A 46 -10.629 -1.214 2.370 1.00 0.00 H new ATOM 0 HG1 THR A 46 -9.324 -1.080 4.231 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.232 -3.202 2.868 1.00 0.00 H new ATOM 0 HG22 THR A 46 -9.491 -2.993 1.120 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.934 -2.535 1.850 1.00 0.00 H new ATOM 664 N GLU A 47 -11.132 1.393 1.256 1.00 0.00 N ATOM 665 CA GLU A 47 -11.810 2.684 1.545 1.00 0.00 C ATOM 666 C GLU A 47 -11.798 3.010 3.053 1.00 0.00 C ATOM 667 O GLU A 47 -11.719 4.169 3.441 1.00 0.00 O ATOM 668 CB GLU A 47 -13.270 2.656 1.023 1.00 0.00 C ATOM 669 CG GLU A 47 -13.961 4.034 1.010 1.00 0.00 C ATOM 670 CD GLU A 47 -15.481 3.951 0.784 1.00 0.00 C ATOM 671 OE1 GLU A 47 -16.211 3.620 1.751 1.00 0.00 O ATOM 672 OE2 GLU A 47 -15.948 4.187 -0.351 1.00 0.00 O ATOM 0 H GLU A 47 -11.765 0.661 0.934 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.256 3.467 1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.275 2.250 0.012 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.853 1.975 1.643 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.769 4.538 1.957 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.517 4.648 0.226 1.00 0.00 H new ATOM 679 N GLU A 48 -11.878 1.961 3.879 1.00 0.00 N ATOM 680 CA GLU A 48 -11.789 2.054 5.345 1.00 0.00 C ATOM 681 C GLU A 48 -10.499 2.806 5.787 1.00 0.00 C ATOM 682 O GLU A 48 -10.543 3.754 6.577 1.00 0.00 O ATOM 683 CB GLU A 48 -11.821 0.605 5.901 1.00 0.00 C ATOM 684 CG GLU A 48 -11.629 0.463 7.415 1.00 0.00 C ATOM 685 CD GLU A 48 -12.743 1.114 8.248 1.00 0.00 C ATOM 686 OE1 GLU A 48 -13.888 0.615 8.208 1.00 0.00 O ATOM 687 OE2 GLU A 48 -12.481 2.107 8.959 1.00 0.00 O ATOM 0 H GLU A 48 -12.009 1.006 3.544 1.00 0.00 H new ATOM 0 HA GLU A 48 -12.626 2.629 5.742 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.776 0.155 5.632 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.044 0.027 5.400 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.573 -0.596 7.666 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -10.674 0.908 7.693 1.00 0.00 H new ATOM 694 N PHE A 49 -9.370 2.383 5.214 1.00 0.00 N ATOM 695 CA PHE A 49 -8.034 2.941 5.506 1.00 0.00 C ATOM 696 C PHE A 49 -7.808 4.301 4.795 1.00 0.00 C ATOM 697 O PHE A 49 -7.130 5.181 5.331 1.00 0.00 O ATOM 698 CB PHE A 49 -6.950 1.894 5.100 1.00 0.00 C ATOM 699 CG PHE A 49 -6.898 0.640 5.997 1.00 0.00 C ATOM 700 CD1 PHE A 49 -8.050 -0.078 6.317 1.00 0.00 C ATOM 701 CD2 PHE A 49 -5.697 0.184 6.526 1.00 0.00 C ATOM 702 CE1 PHE A 49 -8.004 -1.197 7.121 1.00 0.00 C ATOM 703 CE2 PHE A 49 -5.654 -0.939 7.331 1.00 0.00 C ATOM 704 CZ PHE A 49 -6.803 -1.627 7.629 1.00 0.00 C ATOM 0 H PHE A 49 -9.351 1.633 4.523 1.00 0.00 H new ATOM 0 HA PHE A 49 -7.959 3.141 6.575 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -7.133 1.581 4.072 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.973 2.377 5.117 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -9.001 0.251 5.925 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -4.783 0.715 6.305 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -8.912 -1.735 7.351 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -4.709 -1.277 7.728 1.00 0.00 H new ATOM 0 HZ PHE A 49 -6.763 -2.503 8.260 1.00 0.00 H new ATOM 714 N LEU A 50 -8.390 4.466 3.590 1.00 0.00 N ATOM 715 CA LEU A 50 -8.203 5.680 2.750 1.00 0.00 C ATOM 716 C LEU A 50 -9.037 6.893 3.223 1.00 0.00 C ATOM 717 O LEU A 50 -8.588 8.031 3.092 1.00 0.00 O ATOM 718 CB LEU A 50 -8.472 5.330 1.248 1.00 0.00 C ATOM 719 CG LEU A 50 -7.214 4.921 0.424 1.00 0.00 C ATOM 720 CD1 LEU A 50 -6.328 3.931 1.194 1.00 0.00 C ATOM 721 CD2 LEU A 50 -7.608 4.382 -0.972 1.00 0.00 C ATOM 0 H LEU A 50 -9.002 3.768 3.167 1.00 0.00 H new ATOM 0 HA LEU A 50 -7.166 5.996 2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -9.194 4.515 1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -8.936 6.192 0.769 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.618 5.820 0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -5.461 3.670 0.587 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.994 4.390 2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -6.899 3.030 1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.709 4.105 -1.522 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.247 3.506 -0.857 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -8.146 5.154 -1.522 1.00 0.00 H new ATOM 733 N LEU A 51 -10.239 6.642 3.766 1.00 0.00 N ATOM 734 CA LEU A 51 -11.079 7.697 4.390 1.00 0.00 C ATOM 735 C LEU A 51 -10.476 8.149 5.739 1.00 0.00 C ATOM 736 O LEU A 51 -10.557 9.328 6.102 1.00 0.00 O ATOM 737 CB LEU A 51 -12.540 7.194 4.587 1.00 0.00 C ATOM 738 CG LEU A 51 -13.383 6.980 3.289 1.00 0.00 C ATOM 739 CD1 LEU A 51 -14.823 6.524 3.627 1.00 0.00 C ATOM 740 CD2 LEU A 51 -13.386 8.248 2.403 1.00 0.00 C ATOM 0 H LEU A 51 -10.660 5.713 3.789 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.099 8.555 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -12.506 6.250 5.131 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -13.065 7.909 5.221 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.910 6.183 2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -15.386 6.383 2.704 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -14.787 5.584 4.177 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -15.311 7.284 4.238 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -13.981 8.065 1.508 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.815 9.080 2.961 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.364 8.493 2.115 1.00 0.00 H new ATOM 752 N PHE A 52 -9.862 7.193 6.464 1.00 0.00 N ATOM 753 CA PHE A 52 -9.146 7.473 7.726 1.00 0.00 C ATOM 754 C PHE A 52 -7.931 8.406 7.472 1.00 0.00 C ATOM 755 O PHE A 52 -7.791 9.452 8.114 1.00 0.00 O ATOM 756 CB PHE A 52 -8.685 6.139 8.374 1.00 0.00 C ATOM 757 CG PHE A 52 -7.944 6.305 9.702 1.00 0.00 C ATOM 758 CD1 PHE A 52 -8.648 6.444 10.900 1.00 0.00 C ATOM 759 CD2 PHE A 52 -6.545 6.327 9.756 1.00 0.00 C ATOM 760 CE1 PHE A 52 -7.982 6.601 12.100 1.00 0.00 C ATOM 761 CE2 PHE A 52 -5.885 6.483 10.958 1.00 0.00 C ATOM 762 CZ PHE A 52 -6.603 6.619 12.128 1.00 0.00 C ATOM 0 H PHE A 52 -9.848 6.210 6.194 1.00 0.00 H new ATOM 0 HA PHE A 52 -9.824 7.983 8.410 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -9.558 5.507 8.536 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -8.036 5.614 7.673 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -9.728 6.429 10.888 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.975 6.220 8.845 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -8.542 6.710 13.017 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.805 6.499 10.983 1.00 0.00 H new ATOM 0 HZ PHE A 52 -6.084 6.740 13.068 1.00 0.00 H new ATOM 772 N SER A 53 -7.077 8.006 6.510 1.00 0.00 N ATOM 773 CA SER A 53 -5.844 8.755 6.151 1.00 0.00 C ATOM 774 C SER A 53 -6.169 10.119 5.493 1.00 0.00 C ATOM 775 O SER A 53 -5.401 11.083 5.628 1.00 0.00 O ATOM 776 CB SER A 53 -4.948 7.906 5.218 1.00 0.00 C ATOM 777 OG SER A 53 -3.714 8.555 4.948 1.00 0.00 O ATOM 0 H SER A 53 -7.216 7.159 5.959 1.00 0.00 H new ATOM 0 HA SER A 53 -5.303 8.957 7.075 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.757 6.937 5.679 1.00 0.00 H new ATOM 0 HB3 SER A 53 -5.473 7.716 4.282 1.00 0.00 H new ATOM 0 HG SER A 53 -3.109 7.932 4.493 1.00 0.00 H new ATOM 1109 N ALA A 74 -10.075 3.874 -3.864 1.00 0.00 N ATOM 1110 CA ALA A 74 -10.117 2.652 -3.042 1.00 0.00 C ATOM 1111 C ALA A 74 -10.471 1.387 -3.868 1.00 0.00 C ATOM 1112 O ALA A 74 -11.601 1.239 -4.343 1.00 0.00 O ATOM 1113 CB ALA A 74 -11.123 2.851 -1.908 1.00 0.00 C ATOM 0 HA ALA A 74 -9.119 2.484 -2.637 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -11.161 1.951 -1.294 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -10.816 3.697 -1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -12.110 3.046 -2.327 1.00 0.00 H new ATOM 1119 N GLY A 75 -9.488 0.484 -4.030 1.00 0.00 N ATOM 1120 CA GLY A 75 -9.704 -0.807 -4.708 1.00 0.00 C ATOM 1121 C GLY A 75 -9.044 -0.932 -6.080 1.00 0.00 C ATOM 1122 O GLY A 75 -9.153 -1.986 -6.724 1.00 0.00 O ATOM 0 H GLY A 75 -8.533 0.625 -3.700 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.329 -1.605 -4.067 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -10.776 -0.966 -4.821 1.00 0.00 H new ATOM 1126 N ASP A 76 -8.362 0.134 -6.543 1.00 0.00 N ATOM 1127 CA ASP A 76 -7.575 0.072 -7.793 1.00 0.00 C ATOM 1128 C ASP A 76 -6.262 -0.715 -7.582 1.00 0.00 C ATOM 1129 O ASP A 76 -5.251 -0.163 -7.118 1.00 0.00 O ATOM 1130 CB ASP A 76 -7.283 1.492 -8.357 1.00 0.00 C ATOM 1131 CG ASP A 76 -8.524 2.190 -8.936 1.00 0.00 C ATOM 1132 OD1 ASP A 76 -9.357 1.519 -9.579 1.00 0.00 O ATOM 1133 OD2 ASP A 76 -8.651 3.412 -8.797 1.00 0.00 O ATOM 0 H ASP A 76 -8.339 1.041 -6.076 1.00 0.00 H new ATOM 0 HA ASP A 76 -8.177 -0.459 -8.531 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -6.866 2.111 -7.563 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -6.523 1.416 -9.135 1.00 0.00 H new ATOM 1138 N ARG A 77 -6.309 -2.023 -7.883 1.00 0.00 N ATOM 1139 CA ARG A 77 -5.110 -2.877 -7.878 1.00 0.00 C ATOM 1140 C ARG A 77 -4.412 -2.761 -9.257 1.00 0.00 C ATOM 1141 O ARG A 77 -4.616 -3.599 -10.144 1.00 0.00 O ATOM 1142 CB ARG A 77 -5.543 -4.342 -7.588 1.00 0.00 C ATOM 1143 CG ARG A 77 -4.395 -5.333 -7.292 1.00 0.00 C ATOM 1144 CD ARG A 77 -4.909 -6.787 -7.176 1.00 0.00 C ATOM 1145 NE ARG A 77 -6.060 -6.907 -6.253 1.00 0.00 N ATOM 1146 CZ ARG A 77 -6.830 -7.971 -6.118 1.00 0.00 C ATOM 1147 NH1 ARG A 77 -6.641 -9.044 -6.821 1.00 0.00 N ATOM 1148 NH2 ARG A 77 -7.828 -7.930 -5.301 1.00 0.00 N ATOM 0 H ARG A 77 -7.168 -2.513 -8.134 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.408 -2.563 -7.106 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -6.224 -4.339 -6.737 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -6.106 -4.712 -8.445 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -3.649 -5.273 -8.085 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -3.898 -5.048 -6.365 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -5.199 -7.147 -8.163 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -4.100 -7.429 -6.828 1.00 0.00 H new ATOM 0 HE ARG A 77 -6.277 -6.098 -5.671 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -5.881 -9.081 -7.500 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -7.252 -9.851 -6.695 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -8.016 -7.081 -4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -8.429 -8.746 -5.189 1.00 0.00 H new ATOM 1162 N TRP A 78 -3.567 -1.717 -9.384 1.00 0.00 N ATOM 1163 CA TRP A 78 -2.922 -1.279 -10.659 1.00 0.00 C ATOM 1164 C TRP A 78 -2.393 0.158 -10.473 1.00 0.00 C ATOM 1165 O TRP A 78 -3.159 1.028 -10.054 1.00 0.00 O ATOM 1166 CB TRP A 78 -3.921 -1.286 -11.869 1.00 0.00 C ATOM 1167 CG TRP A 78 -3.358 -0.729 -13.164 1.00 0.00 C ATOM 1168 CD1 TRP A 78 -2.518 -1.358 -14.039 1.00 0.00 C ATOM 1169 CD2 TRP A 78 -3.600 0.583 -13.716 1.00 0.00 C ATOM 1170 NE1 TRP A 78 -2.215 -0.520 -15.083 1.00 0.00 N ATOM 1171 CE2 TRP A 78 -2.871 0.672 -14.913 1.00 0.00 C ATOM 1172 CE3 TRP A 78 -4.366 1.683 -13.309 1.00 0.00 C ATOM 1173 CZ2 TRP A 78 -2.874 1.818 -15.705 1.00 0.00 C ATOM 1174 CZ3 TRP A 78 -4.371 2.825 -14.096 1.00 0.00 C ATOM 1175 CH2 TRP A 78 -3.631 2.882 -15.286 1.00 0.00 C ATOM 0 H TRP A 78 -3.302 -1.135 -8.589 1.00 0.00 H new ATOM 0 HA TRP A 78 -2.119 -1.981 -10.883 1.00 0.00 H new ATOM 0 HB2 TRP A 78 -4.251 -2.310 -12.044 1.00 0.00 H new ATOM 0 HB3 TRP A 78 -4.804 -0.709 -11.596 1.00 0.00 H new ATOM 0 HD1 TRP A 78 -2.147 -2.366 -13.926 1.00 0.00 H new ATOM 0 HE1 TRP A 78 -1.599 -0.748 -15.863 1.00 0.00 H new ATOM 0 HE3 TRP A 78 -4.943 1.642 -12.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 -2.300 1.867 -16.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 -4.952 3.682 -13.788 1.00 0.00 H new ATOM 0 HH2 TRP A 78 -3.658 3.781 -15.884 1.00 0.00 H new ATOM 1186 N CYS A 79 -1.090 0.392 -10.788 1.00 0.00 N ATOM 1187 CA CYS A 79 -0.448 1.753 -10.774 1.00 0.00 C ATOM 1188 C CYS A 79 -0.664 2.507 -9.428 1.00 0.00 C ATOM 1189 O CYS A 79 -0.643 3.742 -9.373 1.00 0.00 O ATOM 1190 CB CYS A 79 -0.959 2.594 -11.978 1.00 0.00 C ATOM 1191 SG CYS A 79 -0.238 4.249 -12.130 1.00 0.00 S ATOM 0 H CYS A 79 -0.448 -0.352 -11.060 1.00 0.00 H new ATOM 0 HA CYS A 79 0.628 1.608 -10.871 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -0.758 2.042 -12.896 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -2.041 2.694 -11.897 1.00 0.00 H new ATOM 0 HG CYS A 79 -0.018 4.737 -10.945 1.00 0.00 H new ATOM 1197 N LEU A 80 -0.837 1.721 -8.347 1.00 0.00 N ATOM 1198 CA LEU A 80 -1.134 2.239 -7.001 1.00 0.00 C ATOM 1199 C LEU A 80 0.069 3.047 -6.462 1.00 0.00 C ATOM 1200 O LEU A 80 1.214 2.581 -6.525 1.00 0.00 O ATOM 1201 CB LEU A 80 -1.516 1.042 -6.052 1.00 0.00 C ATOM 1202 CG LEU A 80 -1.925 1.353 -4.555 1.00 0.00 C ATOM 1203 CD1 LEU A 80 -0.710 1.470 -3.601 1.00 0.00 C ATOM 1204 CD2 LEU A 80 -2.835 2.597 -4.473 1.00 0.00 C ATOM 0 H LEU A 80 -0.774 0.704 -8.386 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.985 2.919 -7.044 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -2.344 0.506 -6.515 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.668 0.358 -6.027 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.495 0.492 -4.207 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -1.060 1.684 -2.591 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.155 0.532 -3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -0.059 2.277 -3.938 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -3.100 2.786 -3.433 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -2.307 3.461 -4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.742 2.423 -5.052 1.00 0.00 H new ATOM 1216 N CYS A 81 -0.215 4.271 -5.963 1.00 0.00 N ATOM 1217 CA CYS A 81 0.794 5.135 -5.325 1.00 0.00 C ATOM 1218 C CYS A 81 1.461 4.418 -4.137 1.00 0.00 C ATOM 1219 O CYS A 81 0.848 4.252 -3.071 1.00 0.00 O ATOM 1220 CB CYS A 81 0.167 6.455 -4.847 1.00 0.00 C ATOM 1221 SG CYS A 81 1.314 7.509 -3.923 1.00 0.00 S ATOM 0 H CYS A 81 -1.148 4.683 -5.993 1.00 0.00 H new ATOM 0 HA CYS A 81 1.554 5.358 -6.074 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -0.203 7.006 -5.712 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -0.695 6.232 -4.218 1.00 0.00 H new ATOM 0 HG CYS A 81 0.705 8.599 -3.561 1.00 0.00 H new ATOM 1227 N ALA A 82 2.704 3.968 -4.370 1.00 0.00 N ATOM 1228 CA ALA A 82 3.536 3.249 -3.383 1.00 0.00 C ATOM 1229 C ALA A 82 3.644 3.993 -2.031 1.00 0.00 C ATOM 1230 O ALA A 82 3.673 3.369 -0.970 1.00 0.00 O ATOM 1231 CB ALA A 82 4.929 3.052 -3.979 1.00 0.00 C ATOM 0 H ALA A 82 3.172 4.095 -5.268 1.00 0.00 H new ATOM 0 HA ALA A 82 3.058 2.292 -3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.559 2.522 -3.264 1.00 0.00 H new ATOM 0 HB2 ALA A 82 4.853 2.470 -4.897 1.00 0.00 H new ATOM 0 HB3 ALA A 82 5.370 4.024 -4.201 1.00 0.00 H new ATOM 1237 N SER A 83 3.685 5.331 -2.115 1.00 0.00 N ATOM 1238 CA SER A 83 3.753 6.230 -0.948 1.00 0.00 C ATOM 1239 C SER A 83 2.489 6.132 -0.056 1.00 0.00 C ATOM 1240 O SER A 83 2.586 6.297 1.153 1.00 0.00 O ATOM 1241 CB SER A 83 3.942 7.688 -1.426 1.00 0.00 C ATOM 1242 OG SER A 83 5.037 7.797 -2.330 1.00 0.00 O ATOM 0 H SER A 83 3.672 5.828 -3.006 1.00 0.00 H new ATOM 0 HA SER A 83 4.605 5.919 -0.343 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.030 8.035 -1.912 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.111 8.336 -0.566 1.00 0.00 H new ATOM 0 HG SER A 83 5.132 8.729 -2.617 1.00 0.00 H new ATOM 1248 N ARG A 84 1.308 5.873 -0.673 1.00 0.00 N ATOM 1249 CA ARG A 84 0.013 5.749 0.058 1.00 0.00 C ATOM 1250 C ARG A 84 -0.064 4.442 0.887 1.00 0.00 C ATOM 1251 O ARG A 84 -0.450 4.466 2.067 1.00 0.00 O ATOM 1252 CB ARG A 84 -1.197 5.832 -0.918 1.00 0.00 C ATOM 1253 CG ARG A 84 -2.575 5.687 -0.212 1.00 0.00 C ATOM 1254 CD ARG A 84 -3.760 6.171 -1.061 1.00 0.00 C ATOM 1255 NE ARG A 84 -4.069 5.308 -2.214 1.00 0.00 N ATOM 1256 CZ ARG A 84 -4.800 5.687 -3.246 1.00 0.00 C ATOM 1257 NH1 ARG A 84 -5.102 6.944 -3.431 1.00 0.00 N ATOM 1258 NH2 ARG A 84 -5.194 4.814 -4.112 1.00 0.00 N ATOM 0 H ARG A 84 1.222 5.745 -1.681 1.00 0.00 H new ATOM 0 HA ARG A 84 -0.036 6.590 0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -1.165 6.787 -1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -1.100 5.051 -1.672 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -2.731 4.640 0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -2.555 6.249 0.722 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -4.643 6.240 -0.426 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -3.547 7.177 -1.421 1.00 0.00 H new ATOM 0 HE ARG A 84 -3.695 4.359 -2.215 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -4.772 7.650 -2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -5.668 7.220 -4.234 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -4.940 3.833 -3.998 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -5.759 5.106 -4.910 1.00 0.00 H new ATOM 1272 N TRP A 85 0.295 3.306 0.252 1.00 0.00 N ATOM 1273 CA TRP A 85 0.386 1.990 0.934 1.00 0.00 C ATOM 1274 C TRP A 85 1.414 2.065 2.097 1.00 0.00 C ATOM 1275 O TRP A 85 1.130 1.658 3.237 1.00 0.00 O ATOM 1276 CB TRP A 85 0.721 0.866 -0.113 1.00 0.00 C ATOM 1277 CG TRP A 85 1.474 -0.317 0.452 1.00 0.00 C ATOM 1278 CD1 TRP A 85 2.737 -0.691 0.127 1.00 0.00 C ATOM 1279 CD2 TRP A 85 1.035 -1.233 1.475 1.00 0.00 C ATOM 1280 NE1 TRP A 85 3.131 -1.744 0.907 1.00 0.00 N ATOM 1281 CE2 TRP A 85 2.106 -2.101 1.730 1.00 0.00 C ATOM 1282 CE3 TRP A 85 -0.143 -1.392 2.204 1.00 0.00 C ATOM 1283 CZ2 TRP A 85 2.040 -3.109 2.682 1.00 0.00 C ATOM 1284 CZ3 TRP A 85 -0.211 -2.401 3.139 1.00 0.00 C ATOM 1285 CH2 TRP A 85 0.877 -3.243 3.379 1.00 0.00 C ATOM 0 H TRP A 85 0.529 3.271 -0.740 1.00 0.00 H new ATOM 0 HA TRP A 85 -0.575 1.731 1.379 1.00 0.00 H new ATOM 0 HB2 TRP A 85 -0.210 0.510 -0.555 1.00 0.00 H new ATOM 0 HB3 TRP A 85 1.310 1.303 -0.920 1.00 0.00 H new ATOM 0 HD1 TRP A 85 3.343 -0.225 -0.636 1.00 0.00 H new ATOM 0 HE1 TRP A 85 4.047 -2.191 0.877 1.00 0.00 H new ATOM 0 HE3 TRP A 85 -0.986 -0.737 2.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 85 2.880 -3.763 2.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 85 -1.124 -2.544 3.698 1.00 0.00 H new ATOM 0 HH2 TRP A 85 0.795 -4.014 4.131 1.00 0.00 H new ATOM 1296 N GLN A 86 2.584 2.628 1.781 1.00 0.00 N ATOM 1297 CA GLN A 86 3.684 2.843 2.740 1.00 0.00 C ATOM 1298 C GLN A 86 3.256 3.762 3.917 1.00 0.00 C ATOM 1299 O GLN A 86 3.601 3.504 5.071 1.00 0.00 O ATOM 1300 CB GLN A 86 4.902 3.433 1.974 1.00 0.00 C ATOM 1301 CG GLN A 86 6.179 3.672 2.805 1.00 0.00 C ATOM 1302 CD GLN A 86 6.655 2.442 3.572 1.00 0.00 C ATOM 1303 OE1 GLN A 86 7.405 1.628 3.058 1.00 0.00 O ATOM 1304 NE2 GLN A 86 6.237 2.313 4.818 1.00 0.00 N ATOM 0 H GLN A 86 2.802 2.954 0.839 1.00 0.00 H new ATOM 0 HA GLN A 86 3.960 1.887 3.186 1.00 0.00 H new ATOM 0 HB2 GLN A 86 5.149 2.760 1.153 1.00 0.00 H new ATOM 0 HB3 GLN A 86 4.600 4.381 1.529 1.00 0.00 H new ATOM 0 HG2 GLN A 86 6.976 4.005 2.141 1.00 0.00 H new ATOM 0 HG3 GLN A 86 5.995 4.481 3.512 1.00 0.00 H new ATOM 0 HE21 GLN A 86 5.610 3.010 5.220 1.00 0.00 H new ATOM 0 HE22 GLN A 86 6.541 1.517 5.378 1.00 0.00 H new ATOM 1313 N GLU A 87 2.462 4.802 3.610 1.00 0.00 N ATOM 1314 CA GLU A 87 1.972 5.773 4.618 1.00 0.00 C ATOM 1315 C GLU A 87 1.025 5.103 5.638 1.00 0.00 C ATOM 1316 O GLU A 87 1.142 5.340 6.847 1.00 0.00 O ATOM 1317 CB GLU A 87 1.257 6.962 3.922 1.00 0.00 C ATOM 1318 CG GLU A 87 0.727 8.038 4.883 1.00 0.00 C ATOM 1319 CD GLU A 87 0.100 9.243 4.164 1.00 0.00 C ATOM 1320 OE1 GLU A 87 -1.073 9.151 3.735 1.00 0.00 O ATOM 1321 OE2 GLU A 87 0.783 10.283 4.017 1.00 0.00 O ATOM 0 H GLU A 87 2.140 4.998 2.662 1.00 0.00 H new ATOM 0 HA GLU A 87 2.838 6.149 5.163 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.951 7.428 3.222 1.00 0.00 H new ATOM 0 HB3 GLU A 87 0.424 6.575 3.335 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.016 7.591 5.543 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.545 8.386 5.514 1.00 0.00 H new ATOM 1328 N ALA A 88 0.107 4.249 5.143 1.00 0.00 N ATOM 1329 CA ALA A 88 -0.866 3.545 6.010 1.00 0.00 C ATOM 1330 C ALA A 88 -0.184 2.425 6.833 1.00 0.00 C ATOM 1331 O ALA A 88 -0.676 2.058 7.901 1.00 0.00 O ATOM 1332 CB ALA A 88 -2.046 2.995 5.193 1.00 0.00 C ATOM 0 H ALA A 88 0.017 4.029 4.151 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.263 4.275 6.715 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -2.742 2.484 5.858 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -2.558 3.818 4.694 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -1.676 2.293 4.446 1.00 0.00 H new ATOM 1338 N PHE A 89 0.955 1.890 6.333 1.00 0.00 N ATOM 1339 CA PHE A 89 1.802 0.957 7.112 1.00 0.00 C ATOM 1340 C PHE A 89 2.445 1.691 8.316 1.00 0.00 C ATOM 1341 O PHE A 89 2.408 1.202 9.452 1.00 0.00 O ATOM 1342 CB PHE A 89 2.908 0.305 6.229 1.00 0.00 C ATOM 1343 CG PHE A 89 3.678 -0.822 6.941 1.00 0.00 C ATOM 1344 CD1 PHE A 89 4.813 -0.555 7.718 1.00 0.00 C ATOM 1345 CD2 PHE A 89 3.241 -2.144 6.864 1.00 0.00 C ATOM 1346 CE1 PHE A 89 5.472 -1.569 8.391 1.00 0.00 C ATOM 1347 CE2 PHE A 89 3.908 -3.154 7.530 1.00 0.00 C ATOM 1348 CZ PHE A 89 5.020 -2.868 8.295 1.00 0.00 C ATOM 0 H PHE A 89 1.307 2.088 5.397 1.00 0.00 H new ATOM 0 HA PHE A 89 1.158 0.159 7.480 1.00 0.00 H new ATOM 0 HB2 PHE A 89 2.451 -0.094 5.324 1.00 0.00 H new ATOM 0 HB3 PHE A 89 3.613 1.075 5.917 1.00 0.00 H new ATOM 0 HD1 PHE A 89 5.179 0.458 7.793 1.00 0.00 H new ATOM 0 HD2 PHE A 89 2.368 -2.382 6.275 1.00 0.00 H new ATOM 0 HE1 PHE A 89 6.341 -1.343 8.992 1.00 0.00 H new ATOM 0 HE2 PHE A 89 3.557 -4.172 7.451 1.00 0.00 H new ATOM 0 HZ PHE A 89 5.535 -3.660 8.818 1.00 0.00 H new ATOM 1358 N GLU A 90 3.038 2.869 8.038 1.00 0.00 N ATOM 1359 CA GLU A 90 3.668 3.740 9.064 1.00 0.00 C ATOM 1360 C GLU A 90 2.631 4.304 10.066 1.00 0.00 C ATOM 1361 O GLU A 90 2.963 4.586 11.216 1.00 0.00 O ATOM 1362 CB GLU A 90 4.437 4.896 8.368 1.00 0.00 C ATOM 1363 CG GLU A 90 5.633 4.432 7.513 1.00 0.00 C ATOM 1364 CD GLU A 90 6.282 5.581 6.723 1.00 0.00 C ATOM 1365 OE1 GLU A 90 7.103 6.328 7.299 1.00 0.00 O ATOM 1366 OE2 GLU A 90 5.968 5.749 5.525 1.00 0.00 O ATOM 0 H GLU A 90 3.096 3.249 7.093 1.00 0.00 H new ATOM 0 HA GLU A 90 4.366 3.130 9.637 1.00 0.00 H new ATOM 0 HB2 GLU A 90 3.744 5.449 7.734 1.00 0.00 H new ATOM 0 HB3 GLU A 90 4.795 5.589 9.129 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.381 3.974 8.161 1.00 0.00 H new ATOM 0 HG3 GLU A 90 5.300 3.662 6.817 1.00 0.00 H new ATOM 1373 N ALA A 91 1.365 4.441 9.618 1.00 0.00 N ATOM 1374 CA ALA A 91 0.227 4.846 10.490 1.00 0.00 C ATOM 1375 C ALA A 91 -0.225 3.704 11.447 1.00 0.00 C ATOM 1376 O ALA A 91 -1.133 3.898 12.266 1.00 0.00 O ATOM 1377 CB ALA A 91 -0.949 5.318 9.615 1.00 0.00 C ATOM 0 H ALA A 91 1.097 4.276 8.648 1.00 0.00 H new ATOM 0 HA ALA A 91 0.567 5.666 11.122 1.00 0.00 H new ATOM 0 HB1 ALA A 91 -1.781 5.614 10.253 1.00 0.00 H new ATOM 0 HB2 ALA A 91 -0.634 6.169 9.011 1.00 0.00 H new ATOM 0 HB3 ALA A 91 -1.265 4.505 8.961 1.00 0.00 H new ATOM 1383 N GLY A 92 0.422 2.519 11.328 1.00 0.00 N ATOM 1384 CA GLY A 92 0.118 1.357 12.176 1.00 0.00 C ATOM 1385 C GLY A 92 -1.131 0.589 11.736 1.00 0.00 C ATOM 1386 O GLY A 92 -1.737 -0.134 12.531 1.00 0.00 O ATOM 0 H GLY A 92 1.161 2.350 10.646 1.00 0.00 H new ATOM 0 HA2 GLY A 92 0.972 0.680 12.170 1.00 0.00 H new ATOM 0 HA3 GLY A 92 -0.015 1.693 13.204 1.00 0.00 H new ATOM 1390 N MET A 93 -1.498 0.731 10.448 1.00 0.00 N ATOM 1391 CA MET A 93 -2.735 0.148 9.880 1.00 0.00 C ATOM 1392 C MET A 93 -2.404 -0.944 8.810 1.00 0.00 C ATOM 1393 O MET A 93 -2.348 -2.126 9.145 1.00 0.00 O ATOM 1394 CB MET A 93 -3.608 1.274 9.272 1.00 0.00 C ATOM 1395 CG MET A 93 -3.879 2.468 10.190 1.00 0.00 C ATOM 1396 SD MET A 93 -4.866 3.719 9.359 1.00 0.00 S ATOM 1397 CE MET A 93 -6.410 2.840 9.084 1.00 0.00 C ATOM 0 H MET A 93 -0.946 1.254 9.768 1.00 0.00 H new ATOM 0 HA MET A 93 -3.293 -0.340 10.680 1.00 0.00 H new ATOM 0 HB2 MET A 93 -3.122 1.637 8.367 1.00 0.00 H new ATOM 0 HB3 MET A 93 -4.564 0.846 8.971 1.00 0.00 H new ATOM 0 HG2 MET A 93 -4.397 2.130 11.087 1.00 0.00 H new ATOM 0 HG3 MET A 93 -2.933 2.903 10.513 1.00 0.00 H new ATOM 0 HE1 MET A 93 -7.248 3.517 9.249 1.00 0.00 H new ATOM 0 HE2 MET A 93 -6.439 2.468 8.060 1.00 0.00 H new ATOM 0 HE3 MET A 93 -6.480 2.001 9.777 1.00 0.00 H new ATOM 1407 N ALA A 94 -2.193 -0.511 7.528 1.00 0.00 N ATOM 1408 CA ALA A 94 -1.775 -1.377 6.386 1.00 0.00 C ATOM 1409 C ALA A 94 -2.814 -2.488 5.987 1.00 0.00 C ATOM 1410 O ALA A 94 -3.002 -3.460 6.730 1.00 0.00 O ATOM 1411 CB ALA A 94 -0.395 -1.991 6.663 1.00 0.00 C ATOM 0 H ALA A 94 -2.312 0.466 7.259 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.722 -0.718 5.520 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.101 -2.620 5.823 1.00 0.00 H new ATOM 0 HB2 ALA A 94 0.338 -1.195 6.793 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -0.441 -2.594 7.570 1.00 0.00 H new ATOM 1417 N PRO A 95 -3.517 -2.347 4.801 1.00 0.00 N ATOM 1418 CA PRO A 95 -4.417 -3.414 4.241 1.00 0.00 C ATOM 1419 C PRO A 95 -3.654 -4.700 3.763 1.00 0.00 C ATOM 1420 O PRO A 95 -2.422 -4.690 3.666 1.00 0.00 O ATOM 1421 CB PRO A 95 -5.114 -2.701 3.030 1.00 0.00 C ATOM 1422 CG PRO A 95 -4.881 -1.238 3.247 1.00 0.00 C ATOM 1423 CD PRO A 95 -3.538 -1.138 3.942 1.00 0.00 C ATOM 0 HA PRO A 95 -5.106 -3.785 4.999 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -4.689 -3.031 2.082 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -6.179 -2.929 2.999 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -4.874 -0.698 2.300 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -5.672 -0.801 3.857 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -2.714 -1.135 3.229 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -3.455 -0.224 4.530 1.00 0.00 H new ATOM 1431 N PRO A 96 -4.380 -5.842 3.472 1.00 0.00 N ATOM 1432 CA PRO A 96 -3.763 -7.040 2.828 1.00 0.00 C ATOM 1433 C PRO A 96 -3.296 -6.743 1.369 1.00 0.00 C ATOM 1434 O PRO A 96 -4.113 -6.621 0.445 1.00 0.00 O ATOM 1435 CB PRO A 96 -4.899 -8.104 2.873 1.00 0.00 C ATOM 1436 CG PRO A 96 -6.167 -7.302 2.963 1.00 0.00 C ATOM 1437 CD PRO A 96 -5.820 -6.079 3.792 1.00 0.00 C ATOM 0 HA PRO A 96 -2.858 -7.372 3.337 1.00 0.00 H new ATOM 0 HB2 PRO A 96 -4.890 -8.732 1.982 1.00 0.00 H new ATOM 0 HB3 PRO A 96 -4.787 -8.767 3.731 1.00 0.00 H new ATOM 0 HG2 PRO A 96 -6.521 -7.016 1.972 1.00 0.00 H new ATOM 0 HG3 PRO A 96 -6.964 -7.880 3.432 1.00 0.00 H new ATOM 0 HD2 PRO A 96 -6.438 -5.222 3.523 1.00 0.00 H new ATOM 0 HD3 PRO A 96 -5.971 -6.259 4.856 1.00 0.00 H new ATOM 1445 N VAL A 97 -1.973 -6.611 1.178 1.00 0.00 N ATOM 1446 CA VAL A 97 -1.367 -6.247 -0.116 1.00 0.00 C ATOM 1447 C VAL A 97 -0.932 -7.513 -0.900 1.00 0.00 C ATOM 1448 O VAL A 97 -0.477 -8.508 -0.326 1.00 0.00 O ATOM 1449 CB VAL A 97 -0.154 -5.259 0.093 1.00 0.00 C ATOM 1450 CG1 VAL A 97 0.975 -5.894 0.931 1.00 0.00 C ATOM 1451 CG2 VAL A 97 0.398 -4.716 -1.247 1.00 0.00 C ATOM 0 H VAL A 97 -1.289 -6.754 1.921 1.00 0.00 H new ATOM 0 HA VAL A 97 -2.120 -5.731 -0.712 1.00 0.00 H new ATOM 0 HB VAL A 97 -0.549 -4.412 0.654 1.00 0.00 H new ATOM 0 HG11 VAL A 97 1.788 -5.177 1.049 1.00 0.00 H new ATOM 0 HG12 VAL A 97 0.589 -6.169 1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 97 1.347 -6.785 0.425 1.00 0.00 H new ATOM 0 HG21 VAL A 97 1.231 -4.041 -1.051 1.00 0.00 H new ATOM 0 HG22 VAL A 97 0.742 -5.547 -1.862 1.00 0.00 H new ATOM 0 HG23 VAL A 97 -0.390 -4.177 -1.773 1.00 0.00 H new ATOM 1461 N VAL A 98 -1.114 -7.455 -2.223 1.00 0.00 N ATOM 1462 CA VAL A 98 -0.797 -8.567 -3.141 1.00 0.00 C ATOM 1463 C VAL A 98 0.727 -8.730 -3.386 1.00 0.00 C ATOM 1464 O VAL A 98 1.290 -8.096 -4.253 1.00 0.00 O ATOM 1465 CB VAL A 98 -1.565 -8.406 -4.516 1.00 0.00 C ATOM 1466 CG1 VAL A 98 -3.052 -8.766 -4.369 1.00 0.00 C ATOM 1467 CG2 VAL A 98 -1.422 -6.970 -5.085 1.00 0.00 C ATOM 0 H VAL A 98 -1.488 -6.632 -2.696 1.00 0.00 H new ATOM 0 HA VAL A 98 -1.140 -9.478 -2.650 1.00 0.00 H new ATOM 0 HB VAL A 98 -1.106 -9.100 -5.219 1.00 0.00 H new ATOM 0 HG11 VAL A 98 -3.552 -8.645 -5.330 1.00 0.00 H new ATOM 0 HG12 VAL A 98 -3.145 -9.801 -4.039 1.00 0.00 H new ATOM 0 HG13 VAL A 98 -3.515 -8.108 -3.634 1.00 0.00 H new ATOM 0 HG21 VAL A 98 -1.962 -6.897 -6.029 1.00 0.00 H new ATOM 0 HG22 VAL A 98 -1.835 -6.254 -4.374 1.00 0.00 H new ATOM 0 HG23 VAL A 98 -0.368 -6.748 -5.252 1.00 0.00 H new ATOM 1477 N LEU A 99 1.375 -9.614 -2.611 1.00 0.00 N ATOM 1478 CA LEU A 99 2.808 -10.001 -2.815 1.00 0.00 C ATOM 1479 C LEU A 99 3.061 -10.605 -4.219 1.00 0.00 C ATOM 1480 O LEU A 99 4.171 -10.521 -4.754 1.00 0.00 O ATOM 1481 CB LEU A 99 3.251 -11.002 -1.694 1.00 0.00 C ATOM 1482 CG LEU A 99 3.766 -10.361 -0.364 1.00 0.00 C ATOM 1483 CD1 LEU A 99 5.194 -9.799 -0.541 1.00 0.00 C ATOM 1484 CD2 LEU A 99 2.801 -9.271 0.135 1.00 0.00 C ATOM 0 H LEU A 99 0.934 -10.088 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 99 3.409 -9.094 -2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 99 2.406 -11.649 -1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 99 4.039 -11.640 -2.095 1.00 0.00 H new ATOM 0 HG LEU A 99 3.804 -11.144 0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 99 5.530 -9.358 0.397 1.00 0.00 H new ATOM 0 HD12 LEU A 99 5.870 -10.605 -0.826 1.00 0.00 H new ATOM 0 HD13 LEU A 99 5.191 -9.036 -1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 99 3.184 -8.842 1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 99 2.715 -8.488 -0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 99 1.820 -9.709 0.316 1.00 0.00 H new ATOM 1496 N GLN A 100 2.013 -11.213 -4.789 1.00 0.00 N ATOM 1497 CA GLN A 100 2.040 -11.791 -6.141 1.00 0.00 C ATOM 1498 C GLN A 100 2.123 -10.697 -7.243 1.00 0.00 C ATOM 1499 O GLN A 100 2.938 -10.801 -8.164 1.00 0.00 O ATOM 1500 CB GLN A 100 0.777 -12.670 -6.343 1.00 0.00 C ATOM 1501 CG GLN A 100 0.707 -13.387 -7.707 1.00 0.00 C ATOM 1502 CD GLN A 100 -0.496 -14.325 -7.877 1.00 0.00 C ATOM 1503 OE1 GLN A 100 -0.391 -15.369 -8.511 1.00 0.00 O ATOM 1504 NE2 GLN A 100 -1.656 -13.941 -7.372 1.00 0.00 N ATOM 0 H GLN A 100 1.113 -11.319 -4.321 1.00 0.00 H new ATOM 0 HA GLN A 100 2.938 -12.402 -6.234 1.00 0.00 H new ATOM 0 HB2 GLN A 100 0.740 -13.418 -5.551 1.00 0.00 H new ATOM 0 HB3 GLN A 100 -0.108 -12.043 -6.230 1.00 0.00 H new ATOM 0 HG2 GLN A 100 0.679 -12.636 -8.496 1.00 0.00 H new ATOM 0 HG3 GLN A 100 1.622 -13.963 -7.847 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -1.720 -13.068 -6.848 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -2.487 -14.517 -7.507 1.00 0.00 H new ATOM 1513 N SER A 101 1.277 -9.650 -7.129 1.00 0.00 N ATOM 1514 CA SER A 101 1.109 -8.632 -8.206 1.00 0.00 C ATOM 1515 C SER A 101 2.038 -7.405 -8.020 1.00 0.00 C ATOM 1516 O SER A 101 2.406 -6.769 -9.009 1.00 0.00 O ATOM 1517 CB SER A 101 -0.370 -8.194 -8.319 1.00 0.00 C ATOM 1518 OG SER A 101 -0.593 -7.292 -9.397 1.00 0.00 O ATOM 0 H SER A 101 0.698 -9.482 -6.306 1.00 0.00 H new ATOM 0 HA SER A 101 1.406 -9.108 -9.140 1.00 0.00 H new ATOM 0 HB2 SER A 101 -0.997 -9.076 -8.452 1.00 0.00 H new ATOM 0 HB3 SER A 101 -0.678 -7.722 -7.386 1.00 0.00 H new ATOM 0 HG SER A 101 -1.541 -7.046 -9.427 1.00 0.00 H new ATOM 1524 N THR A 102 2.371 -7.051 -6.758 1.00 0.00 N ATOM 1525 CA THR A 102 3.423 -6.029 -6.463 1.00 0.00 C ATOM 1526 C THR A 102 4.790 -6.394 -7.100 1.00 0.00 C ATOM 1527 O THR A 102 5.366 -7.450 -6.802 1.00 0.00 O ATOM 1528 CB THR A 102 3.648 -5.809 -4.923 1.00 0.00 C ATOM 1529 OG1 THR A 102 3.901 -7.059 -4.256 1.00 0.00 O ATOM 1530 CG2 THR A 102 2.462 -5.098 -4.257 1.00 0.00 C ATOM 0 H THR A 102 1.935 -7.450 -5.927 1.00 0.00 H new ATOM 0 HA THR A 102 3.043 -5.107 -6.904 1.00 0.00 H new ATOM 0 HB THR A 102 4.522 -5.165 -4.826 1.00 0.00 H new ATOM 0 HG1 THR A 102 3.066 -7.567 -4.185 1.00 0.00 H new ATOM 0 HG21 THR A 102 2.665 -4.969 -3.194 1.00 0.00 H new ATOM 0 HG22 THR A 102 2.317 -4.122 -4.720 1.00 0.00 H new ATOM 0 HG23 THR A 102 1.561 -5.697 -4.384 1.00 0.00 H new ATOM 1538 N GLU A 103 5.299 -5.502 -7.961 1.00 0.00 N ATOM 1539 CA GLU A 103 6.561 -5.703 -8.708 1.00 0.00 C ATOM 1540 C GLU A 103 7.803 -5.284 -7.879 1.00 0.00 C ATOM 1541 O GLU A 103 7.673 -4.700 -6.798 1.00 0.00 O ATOM 1542 CB GLU A 103 6.491 -4.928 -10.049 1.00 0.00 C ATOM 1543 CG GLU A 103 5.290 -5.311 -10.969 1.00 0.00 C ATOM 1544 CD GLU A 103 4.089 -4.335 -10.897 1.00 0.00 C ATOM 1545 OE1 GLU A 103 3.544 -4.127 -9.802 1.00 0.00 O ATOM 1546 OE2 GLU A 103 3.689 -3.772 -11.939 1.00 0.00 O ATOM 0 H GLU A 103 4.847 -4.611 -8.165 1.00 0.00 H new ATOM 0 HA GLU A 103 6.675 -6.768 -8.913 1.00 0.00 H new ATOM 0 HB2 GLU A 103 6.438 -3.861 -9.833 1.00 0.00 H new ATOM 0 HB3 GLU A 103 7.418 -5.096 -10.598 1.00 0.00 H new ATOM 0 HG2 GLU A 103 5.640 -5.361 -12.000 1.00 0.00 H new ATOM 0 HG3 GLU A 103 4.947 -6.310 -10.700 1.00 0.00 H new ATOM 1553 N LYS A 104 9.014 -5.570 -8.405 1.00 0.00 N ATOM 1554 CA LYS A 104 10.289 -5.374 -7.659 1.00 0.00 C ATOM 1555 C LYS A 104 10.633 -3.863 -7.530 1.00 0.00 C ATOM 1556 O LYS A 104 11.254 -3.439 -6.545 1.00 0.00 O ATOM 1557 CB LYS A 104 11.432 -6.199 -8.352 1.00 0.00 C ATOM 1558 CG LYS A 104 12.611 -6.646 -7.439 1.00 0.00 C ATOM 1559 CD LYS A 104 13.630 -5.524 -7.121 1.00 0.00 C ATOM 1560 CE LYS A 104 14.697 -5.968 -6.111 1.00 0.00 C ATOM 1561 NZ LYS A 104 15.732 -4.924 -5.912 1.00 0.00 N ATOM 0 H LYS A 104 9.142 -5.939 -9.347 1.00 0.00 H new ATOM 0 HA LYS A 104 10.178 -5.747 -6.641 1.00 0.00 H new ATOM 0 HB2 LYS A 104 10.989 -7.089 -8.799 1.00 0.00 H new ATOM 0 HB3 LYS A 104 11.839 -5.602 -9.168 1.00 0.00 H new ATOM 0 HG2 LYS A 104 12.205 -7.029 -6.502 1.00 0.00 H new ATOM 0 HG3 LYS A 104 13.135 -7.472 -7.920 1.00 0.00 H new ATOM 0 HD2 LYS A 104 14.117 -5.208 -8.044 1.00 0.00 H new ATOM 0 HD3 LYS A 104 13.100 -4.657 -6.727 1.00 0.00 H new ATOM 0 HE2 LYS A 104 14.222 -6.196 -5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 104 15.169 -6.886 -6.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 16.436 -5.259 -5.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 16.202 -4.724 -6.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 15.285 -4.056 -5.555 1.00 0.00 H new ATOM 1575 N SER A 105 10.172 -3.057 -8.508 1.00 0.00 N ATOM 1576 CA SER A 105 10.335 -1.574 -8.502 1.00 0.00 C ATOM 1577 C SER A 105 9.674 -0.912 -7.263 1.00 0.00 C ATOM 1578 O SER A 105 10.080 0.181 -6.845 1.00 0.00 O ATOM 1579 CB SER A 105 9.760 -0.969 -9.806 1.00 0.00 C ATOM 1580 OG SER A 105 9.926 0.446 -9.879 1.00 0.00 O ATOM 0 H SER A 105 9.675 -3.408 -9.327 1.00 0.00 H new ATOM 0 HA SER A 105 11.403 -1.366 -8.445 1.00 0.00 H new ATOM 0 HB2 SER A 105 10.249 -1.432 -10.663 1.00 0.00 H new ATOM 0 HB3 SER A 105 8.699 -1.210 -9.876 1.00 0.00 H new ATOM 0 HG SER A 105 9.548 0.777 -10.720 1.00 0.00 H new ATOM 1586 N ALA A 106 8.646 -1.586 -6.703 1.00 0.00 N ATOM 1587 CA ALA A 106 7.927 -1.136 -5.483 1.00 0.00 C ATOM 1588 C ALA A 106 8.862 -0.925 -4.262 1.00 0.00 C ATOM 1589 O ALA A 106 8.706 0.044 -3.516 1.00 0.00 O ATOM 1590 CB ALA A 106 6.815 -2.139 -5.127 1.00 0.00 C ATOM 0 H ALA A 106 8.287 -2.462 -7.083 1.00 0.00 H new ATOM 0 HA ALA A 106 7.495 -0.163 -5.717 1.00 0.00 H new ATOM 0 HB1 ALA A 106 6.293 -1.801 -4.232 1.00 0.00 H new ATOM 0 HB2 ALA A 106 6.109 -2.208 -5.954 1.00 0.00 H new ATOM 0 HB3 ALA A 106 7.255 -3.119 -4.943 1.00 0.00 H new ATOM 1596 N LEU A 107 9.875 -1.801 -4.115 1.00 0.00 N ATOM 1597 CA LEU A 107 10.783 -1.847 -2.924 1.00 0.00 C ATOM 1598 C LEU A 107 11.690 -0.584 -2.757 1.00 0.00 C ATOM 1599 O LEU A 107 12.493 -0.519 -1.820 1.00 0.00 O ATOM 1600 CB LEU A 107 11.671 -3.139 -2.986 1.00 0.00 C ATOM 1601 CG LEU A 107 10.988 -4.502 -2.602 1.00 0.00 C ATOM 1602 CD1 LEU A 107 9.784 -4.850 -3.506 1.00 0.00 C ATOM 1603 CD2 LEU A 107 12.028 -5.652 -2.591 1.00 0.00 C ATOM 0 H LEU A 107 10.098 -2.506 -4.817 1.00 0.00 H new ATOM 0 HA LEU A 107 10.134 -1.865 -2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 107 12.062 -3.231 -3.999 1.00 0.00 H new ATOM 0 HB3 LEU A 107 12.526 -2.993 -2.326 1.00 0.00 H new ATOM 0 HG LEU A 107 10.589 -4.380 -1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 107 9.356 -5.801 -3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 107 9.030 -4.068 -3.424 1.00 0.00 H new ATOM 0 HD13 LEU A 107 10.116 -4.927 -4.541 1.00 0.00 H new ATOM 0 HD21 LEU A 107 11.535 -6.586 -2.323 1.00 0.00 H new ATOM 0 HD22 LEU A 107 12.474 -5.748 -3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 107 12.807 -5.431 -1.862 1.00 0.00 H new ATOM 1615 N ARG A 108 11.533 0.421 -3.638 1.00 0.00 N ATOM 1616 CA ARG A 108 12.369 1.657 -3.622 1.00 0.00 C ATOM 1617 C ARG A 108 11.650 2.820 -2.909 1.00 0.00 C ATOM 1618 O ARG A 108 12.285 3.789 -2.481 1.00 0.00 O ATOM 1619 CB ARG A 108 12.746 2.082 -5.068 1.00 0.00 C ATOM 1620 CG ARG A 108 13.436 0.974 -5.918 1.00 0.00 C ATOM 1621 CD ARG A 108 14.553 1.520 -6.838 1.00 0.00 C ATOM 1622 NE ARG A 108 15.747 1.918 -6.060 1.00 0.00 N ATOM 1623 CZ ARG A 108 16.463 3.013 -6.227 1.00 0.00 C ATOM 1624 NH1 ARG A 108 16.095 3.949 -7.046 1.00 0.00 N ATOM 1625 NH2 ARG A 108 17.535 3.171 -5.521 1.00 0.00 N ATOM 0 H ARG A 108 10.832 0.410 -4.379 1.00 0.00 H new ATOM 0 HA ARG A 108 13.278 1.426 -3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 108 11.842 2.405 -5.584 1.00 0.00 H new ATOM 0 HB3 ARG A 108 13.409 2.946 -5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 108 13.859 0.223 -5.250 1.00 0.00 H new ATOM 0 HG3 ARG A 108 12.685 0.472 -6.528 1.00 0.00 H new ATOM 0 HD2 ARG A 108 14.830 0.759 -7.568 1.00 0.00 H new ATOM 0 HD3 ARG A 108 14.179 2.377 -7.397 1.00 0.00 H new ATOM 0 HE ARG A 108 16.046 1.282 -5.321 1.00 0.00 H new ATOM 0 HH11 ARG A 108 15.232 3.849 -7.581 1.00 0.00 H new ATOM 0 HH12 ARG A 108 16.668 4.785 -7.155 1.00 0.00 H new ATOM 0 HH21 ARG A 108 17.813 2.456 -4.849 1.00 0.00 H new ATOM 0 HH22 ARG A 108 18.102 4.011 -5.636 1.00 0.00 H new ATOM 1639 N TYR A 109 10.319 2.712 -2.806 1.00 0.00 N ATOM 1640 CA TYR A 109 9.449 3.685 -2.109 1.00 0.00 C ATOM 1641 C TYR A 109 8.943 3.019 -0.828 1.00 0.00 C ATOM 1642 O TYR A 109 8.693 3.657 0.199 1.00 0.00 O ATOM 1643 CB TYR A 109 8.243 4.039 -3.015 1.00 0.00 C ATOM 1644 CG TYR A 109 8.619 4.721 -4.343 1.00 0.00 C ATOM 1645 CD1 TYR A 109 9.137 3.975 -5.413 1.00 0.00 C ATOM 1646 CD2 TYR A 109 8.453 6.096 -4.534 1.00 0.00 C ATOM 1647 CE1 TYR A 109 9.472 4.578 -6.611 1.00 0.00 C ATOM 1648 CE2 TYR A 109 8.788 6.700 -5.729 1.00 0.00 C ATOM 1649 CZ TYR A 109 9.296 5.940 -6.764 1.00 0.00 C ATOM 1650 OH TYR A 109 9.623 6.544 -7.959 1.00 0.00 O ATOM 0 H TYR A 109 9.801 1.932 -3.211 1.00 0.00 H new ATOM 0 HA TYR A 109 9.999 4.597 -1.878 1.00 0.00 H new ATOM 0 HB2 TYR A 109 7.690 3.126 -3.234 1.00 0.00 H new ATOM 0 HB3 TYR A 109 7.570 4.695 -2.462 1.00 0.00 H new ATOM 0 HD1 TYR A 109 9.276 2.910 -5.298 1.00 0.00 H new ATOM 0 HD2 TYR A 109 8.055 6.698 -3.730 1.00 0.00 H new ATOM 0 HE1 TYR A 109 9.869 3.988 -7.423 1.00 0.00 H new ATOM 0 HE2 TYR A 109 8.653 7.764 -5.854 1.00 0.00 H new ATOM 0 HH TYR A 109 9.438 7.505 -7.901 1.00 0.00 H new ATOM 1660 N VAL A 110 8.792 1.701 -0.966 1.00 0.00 N ATOM 1661 CA VAL A 110 8.298 0.784 0.046 1.00 0.00 C ATOM 1662 C VAL A 110 9.485 -0.115 0.524 1.00 0.00 C ATOM 1663 O VAL A 110 10.650 0.206 0.267 1.00 0.00 O ATOM 1664 CB VAL A 110 7.142 -0.087 -0.604 1.00 0.00 C ATOM 1665 CG1 VAL A 110 6.245 -0.691 0.449 1.00 0.00 C ATOM 1666 CG2 VAL A 110 6.277 0.707 -1.616 1.00 0.00 C ATOM 0 H VAL A 110 9.026 1.225 -1.837 1.00 0.00 H new ATOM 0 HA VAL A 110 7.898 1.315 0.910 1.00 0.00 H new ATOM 0 HB VAL A 110 7.651 -0.881 -1.150 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.465 -1.281 -0.032 1.00 0.00 H new ATOM 0 HG12 VAL A 110 6.834 -1.334 1.104 1.00 0.00 H new ATOM 0 HG13 VAL A 110 5.788 0.105 1.037 1.00 0.00 H new ATOM 0 HG21 VAL A 110 5.505 0.055 -2.025 1.00 0.00 H new ATOM 0 HG22 VAL A 110 5.809 1.552 -1.110 1.00 0.00 H new ATOM 0 HG23 VAL A 110 6.908 1.073 -2.425 1.00 0.00 H new ATOM 1676 N SER A 111 9.201 -1.210 1.239 1.00 0.00 N ATOM 1677 CA SER A 111 10.175 -2.304 1.462 1.00 0.00 C ATOM 1678 C SER A 111 9.454 -3.660 1.385 1.00 0.00 C ATOM 1679 O SER A 111 8.239 -3.730 1.593 1.00 0.00 O ATOM 1680 CB SER A 111 10.878 -2.157 2.836 1.00 0.00 C ATOM 1681 OG SER A 111 10.014 -2.480 3.914 1.00 0.00 O ATOM 0 H SER A 111 8.296 -1.370 1.681 1.00 0.00 H new ATOM 0 HA SER A 111 10.937 -2.249 0.685 1.00 0.00 H new ATOM 0 HB2 SER A 111 11.753 -2.806 2.866 1.00 0.00 H new ATOM 0 HB3 SER A 111 11.236 -1.134 2.952 1.00 0.00 H new ATOM 0 HG SER A 111 10.495 -2.376 4.761 1.00 0.00 H new ATOM 1687 N LEU A 112 10.211 -4.727 1.070 1.00 0.00 N ATOM 1688 CA LEU A 112 9.699 -6.123 1.083 1.00 0.00 C ATOM 1689 C LEU A 112 9.046 -6.490 2.433 1.00 0.00 C ATOM 1690 O LEU A 112 7.974 -7.088 2.457 1.00 0.00 O ATOM 1691 CB LEU A 112 10.851 -7.126 0.733 1.00 0.00 C ATOM 1692 CG LEU A 112 10.574 -8.675 0.959 1.00 0.00 C ATOM 1693 CD1 LEU A 112 11.273 -9.557 -0.102 1.00 0.00 C ATOM 1694 CD2 LEU A 112 10.998 -9.135 2.386 1.00 0.00 C ATOM 0 H LEU A 112 11.192 -4.654 0.799 1.00 0.00 H new ATOM 0 HA LEU A 112 8.922 -6.195 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 112 11.115 -6.982 -0.315 1.00 0.00 H new ATOM 0 HB3 LEU A 112 11.726 -6.852 1.323 1.00 0.00 H new ATOM 0 HG LEU A 112 9.497 -8.806 0.854 1.00 0.00 H new ATOM 0 HD11 LEU A 112 11.054 -10.606 0.095 1.00 0.00 H new ATOM 0 HD12 LEU A 112 10.909 -9.290 -1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 112 12.350 -9.397 -0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 112 10.793 -10.199 2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 112 12.064 -8.954 2.525 1.00 0.00 H new ATOM 0 HD23 LEU A 112 10.434 -8.574 3.132 1.00 0.00 H new ATOM 1706 N ALA A 113 9.716 -6.136 3.542 1.00 0.00 N ATOM 1707 CA ALA A 113 9.262 -6.477 4.911 1.00 0.00 C ATOM 1708 C ALA A 113 7.865 -5.904 5.215 1.00 0.00 C ATOM 1709 O ALA A 113 7.035 -6.568 5.836 1.00 0.00 O ATOM 1710 CB ALA A 113 10.284 -5.973 5.937 1.00 0.00 C ATOM 0 H ALA A 113 10.587 -5.606 3.521 1.00 0.00 H new ATOM 0 HA ALA A 113 9.185 -7.562 4.978 1.00 0.00 H new ATOM 0 HB1 ALA A 113 9.946 -6.226 6.942 1.00 0.00 H new ATOM 0 HB2 ALA A 113 11.249 -6.443 5.750 1.00 0.00 H new ATOM 0 HB3 ALA A 113 10.384 -4.891 5.850 1.00 0.00 H new ATOM 1716 N ASP A 114 7.624 -4.674 4.744 1.00 0.00 N ATOM 1717 CA ASP A 114 6.316 -4.002 4.852 1.00 0.00 C ATOM 1718 C ASP A 114 5.219 -4.736 4.047 1.00 0.00 C ATOM 1719 O ASP A 114 4.069 -4.826 4.502 1.00 0.00 O ATOM 1720 CB ASP A 114 6.452 -2.526 4.394 1.00 0.00 C ATOM 1721 CG ASP A 114 7.326 -1.656 5.322 1.00 0.00 C ATOM 1722 OD1 ASP A 114 8.122 -2.194 6.131 1.00 0.00 O ATOM 1723 OD2 ASP A 114 7.230 -0.426 5.239 1.00 0.00 O ATOM 0 H ASP A 114 8.333 -4.111 4.274 1.00 0.00 H new ATOM 0 HA ASP A 114 6.005 -4.027 5.896 1.00 0.00 H new ATOM 0 HB2 ASP A 114 6.876 -2.506 3.390 1.00 0.00 H new ATOM 0 HB3 ASP A 114 5.458 -2.084 4.329 1.00 0.00 H new ATOM 1728 N LEU A 115 5.597 -5.294 2.877 1.00 0.00 N ATOM 1729 CA LEU A 115 4.667 -6.063 2.032 1.00 0.00 C ATOM 1730 C LEU A 115 4.259 -7.369 2.760 1.00 0.00 C ATOM 1731 O LEU A 115 3.079 -7.624 2.999 1.00 0.00 O ATOM 1732 CB LEU A 115 5.310 -6.431 0.660 1.00 0.00 C ATOM 1733 CG LEU A 115 5.957 -5.287 -0.181 1.00 0.00 C ATOM 1734 CD1 LEU A 115 6.444 -5.805 -1.550 1.00 0.00 C ATOM 1735 CD2 LEU A 115 5.014 -4.094 -0.359 1.00 0.00 C ATOM 0 H LEU A 115 6.542 -5.224 2.498 1.00 0.00 H new ATOM 0 HA LEU A 115 3.792 -5.439 1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 115 6.076 -7.184 0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 115 4.541 -6.901 0.047 1.00 0.00 H new ATOM 0 HG LEU A 115 6.822 -4.936 0.381 1.00 0.00 H new ATOM 0 HD11 LEU A 115 6.890 -4.984 -2.112 1.00 0.00 H new ATOM 0 HD12 LEU A 115 7.188 -6.588 -1.399 1.00 0.00 H new ATOM 0 HD13 LEU A 115 5.599 -6.210 -2.107 1.00 0.00 H new ATOM 0 HD21 LEU A 115 5.509 -3.324 -0.951 1.00 0.00 H new ATOM 0 HD22 LEU A 115 4.109 -4.419 -0.871 1.00 0.00 H new ATOM 0 HD23 LEU A 115 4.752 -3.688 0.618 1.00 0.00 H new ATOM 1747 N GLN A 116 5.283 -8.155 3.143 1.00 0.00 N ATOM 1748 CA GLN A 116 5.124 -9.513 3.716 1.00 0.00 C ATOM 1749 C GLN A 116 4.401 -9.490 5.080 1.00 0.00 C ATOM 1750 O GLN A 116 3.650 -10.415 5.407 1.00 0.00 O ATOM 1751 CB GLN A 116 6.515 -10.194 3.862 1.00 0.00 C ATOM 1752 CG GLN A 116 7.354 -10.249 2.562 1.00 0.00 C ATOM 1753 CD GLN A 116 8.068 -11.588 2.346 1.00 0.00 C ATOM 1754 OE1 GLN A 116 9.172 -11.801 2.823 1.00 0.00 O ATOM 1755 NE2 GLN A 116 7.437 -12.498 1.630 1.00 0.00 N ATOM 0 H GLN A 116 6.258 -7.865 3.064 1.00 0.00 H new ATOM 0 HA GLN A 116 4.503 -10.087 3.028 1.00 0.00 H new ATOM 0 HB2 GLN A 116 7.086 -9.662 4.623 1.00 0.00 H new ATOM 0 HB3 GLN A 116 6.369 -11.211 4.226 1.00 0.00 H new ATOM 0 HG2 GLN A 116 6.702 -10.053 1.711 1.00 0.00 H new ATOM 0 HG3 GLN A 116 8.096 -9.451 2.585 1.00 0.00 H new ATOM 0 HE21 GLN A 116 6.516 -12.294 1.243 1.00 0.00 H new ATOM 0 HE22 GLN A 116 7.870 -13.406 1.463 1.00 0.00 H new ATOM 1764 N ALA A 117 4.665 -8.425 5.860 1.00 0.00 N ATOM 1765 CA ALA A 117 4.018 -8.180 7.174 1.00 0.00 C ATOM 1766 C ALA A 117 2.470 -8.176 7.086 1.00 0.00 C ATOM 1767 O ALA A 117 1.783 -8.697 7.971 1.00 0.00 O ATOM 1768 CB ALA A 117 4.519 -6.852 7.760 1.00 0.00 C ATOM 0 H ALA A 117 5.336 -7.703 5.600 1.00 0.00 H new ATOM 0 HA ALA A 117 4.295 -9.004 7.831 1.00 0.00 H new ATOM 0 HB1 ALA A 117 4.042 -6.677 8.724 1.00 0.00 H new ATOM 0 HB2 ALA A 117 5.600 -6.898 7.893 1.00 0.00 H new ATOM 0 HB3 ALA A 117 4.272 -6.038 7.079 1.00 0.00 H new ATOM 1774 N HIS A 118 1.933 -7.563 6.014 1.00 0.00 N ATOM 1775 CA HIS A 118 0.472 -7.499 5.759 1.00 0.00 C ATOM 1776 C HIS A 118 0.143 -8.089 4.373 1.00 0.00 C ATOM 1777 O HIS A 118 -0.592 -7.492 3.591 1.00 0.00 O ATOM 1778 CB HIS A 118 -0.040 -6.036 5.885 1.00 0.00 C ATOM 1779 CG HIS A 118 0.019 -5.486 7.284 1.00 0.00 C ATOM 1780 ND1 HIS A 118 -1.098 -5.241 8.048 1.00 0.00 N ATOM 1781 CD2 HIS A 118 1.072 -5.134 8.054 1.00 0.00 C ATOM 1782 CE1 HIS A 118 -0.734 -4.771 9.221 1.00 0.00 C ATOM 1783 NE2 HIS A 118 0.574 -4.695 9.251 1.00 0.00 N ATOM 0 H HIS A 118 2.493 -7.098 5.300 1.00 0.00 H new ATOM 0 HA HIS A 118 -0.042 -8.098 6.511 1.00 0.00 H new ATOM 0 HB2 HIS A 118 0.551 -5.397 5.229 1.00 0.00 H new ATOM 0 HB3 HIS A 118 -1.070 -5.990 5.531 1.00 0.00 H new ATOM 0 HD1 HIS A 118 -2.061 -5.399 7.751 1.00 0.00 H new ATOM 0 HD2 HIS A 118 2.114 -5.189 7.776 1.00 0.00 H new ATOM 0 HE1 HIS A 118 -1.401 -4.494 10.024 1.00 0.00 H new ATOM 1792 N ALA A 119 0.709 -9.274 4.090 1.00 0.00 N ATOM 1793 CA ALA A 119 0.440 -10.029 2.849 1.00 0.00 C ATOM 1794 C ALA A 119 -1.046 -10.441 2.691 1.00 0.00 C ATOM 1795 O ALA A 119 -1.788 -10.579 3.676 1.00 0.00 O ATOM 1796 CB ALA A 119 1.337 -11.278 2.796 1.00 0.00 C ATOM 0 H ALA A 119 1.368 -9.739 4.715 1.00 0.00 H new ATOM 0 HA ALA A 119 0.668 -9.361 2.019 1.00 0.00 H new ATOM 0 HB1 ALA A 119 1.135 -11.832 1.879 1.00 0.00 H new ATOM 0 HB2 ALA A 119 2.384 -10.975 2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 119 1.128 -11.913 3.657 1.00 0.00 H new