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 Set 1.1: A 40 THR OG1 : rot 44:sc= 0.835 USER MOD Set 1.2: A 105 SER OG : rot 136:sc= 0.342 USER MOD Single : A 42 CYS SG : rot 180:sc= -0.525 USER MOD Single : A 45 MET CE :methyl 165:sc= -1.03 (180deg=-1.3) USER MOD Single : A 46 THR OG1 : rot 173:sc= -1.29! USER MOD Single : A 53 SER OG : rot -20:sc= 0.687 USER MOD Single : A 79 CYS SG : rot 180:sc= 0 USER MOD Single : A 81 CYS SG : rot 180:sc= 0.00552 USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 GLN : amide:sc= -0.773 K(o=-0.77,f=-4.6!) USER MOD Single : A 93 MET CE :methyl -118:sc= -1.04 (180deg=-2.25) USER MOD Single : A 100 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 101 SER OG : rot 150:sc= 0 USER MOD Single : A 102 THR OG1 : rot -44:sc= -0.591 USER MOD Single : A 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 109 TYR OH : rot 180:sc= 0 USER MOD Single : A 111 SER OG : rot 180:sc= 0 USER MOD Single : A 116 GLN :FLIP amide:sc= -0.113 F(o=-0.89,f=-0.11) USER MOD Single : A 118 HIS : no HD1:sc= -0.461 X(o=-0.46,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 567 N THR A 40 6.608 1.238 -11.614 1.00 0.00 N ATOM 568 CA THR A 40 5.462 0.303 -11.668 1.00 0.00 C ATOM 569 C THR A 40 5.048 -0.148 -10.247 1.00 0.00 C ATOM 570 O THR A 40 5.726 -0.957 -9.601 1.00 0.00 O ATOM 571 CB THR A 40 5.794 -0.945 -12.572 1.00 0.00 C ATOM 572 OG1 THR A 40 6.694 -1.843 -11.909 1.00 0.00 O ATOM 573 CG2 THR A 40 6.447 -0.522 -13.894 1.00 0.00 C ATOM 0 HA THR A 40 4.621 0.832 -12.115 1.00 0.00 H new ATOM 0 HB THR A 40 4.844 -1.442 -12.768 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.409 -1.965 -10.979 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.663 -1.407 -14.493 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.768 0.131 -14.443 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.375 0.011 -13.687 1.00 0.00 H new ATOM 581 N VAL A 41 3.952 0.431 -9.733 1.00 0.00 N ATOM 582 CA VAL A 41 3.357 0.028 -8.444 1.00 0.00 C ATOM 583 C VAL A 41 1.854 -0.264 -8.630 1.00 0.00 C ATOM 584 O VAL A 41 1.047 0.660 -8.732 1.00 0.00 O ATOM 585 CB VAL A 41 3.531 1.118 -7.315 1.00 0.00 C ATOM 586 CG1 VAL A 41 2.998 0.580 -5.956 1.00 0.00 C ATOM 587 CG2 VAL A 41 5.002 1.610 -7.198 1.00 0.00 C ATOM 0 H VAL A 41 3.452 1.190 -10.196 1.00 0.00 H new ATOM 0 HA VAL A 41 3.890 -0.867 -8.122 1.00 0.00 H new ATOM 0 HB VAL A 41 2.936 1.987 -7.597 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.125 1.343 -5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.941 0.334 -6.052 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.555 -0.314 -5.675 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.074 2.359 -6.409 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.650 0.767 -6.958 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.315 2.050 -8.145 1.00 0.00 H new ATOM 597 N CYS A 42 1.484 -1.543 -8.716 1.00 0.00 N ATOM 598 CA CYS A 42 0.070 -1.964 -8.707 1.00 0.00 C ATOM 599 C CYS A 42 -0.217 -2.714 -7.398 1.00 0.00 C ATOM 600 O CYS A 42 0.180 -3.865 -7.222 1.00 0.00 O ATOM 601 CB CYS A 42 -0.227 -2.847 -9.937 1.00 0.00 C ATOM 602 SG CYS A 42 0.230 -2.079 -11.508 1.00 0.00 S ATOM 0 H CYS A 42 2.145 -2.316 -8.793 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.581 -1.092 -8.762 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.309 -3.791 -9.834 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.291 -3.085 -9.954 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.051 -2.889 -12.485 1.00 0.00 H new ATOM 608 N ALA A 43 -0.945 -2.052 -6.492 1.00 0.00 N ATOM 609 CA ALA A 43 -1.267 -2.566 -5.142 1.00 0.00 C ATOM 610 C ALA A 43 -2.722 -2.218 -4.812 1.00 0.00 C ATOM 611 O ALA A 43 -3.254 -1.225 -5.319 1.00 0.00 O ATOM 612 CB ALA A 43 -0.297 -1.981 -4.096 1.00 0.00 C ATOM 0 H ALA A 43 -1.337 -1.128 -6.672 1.00 0.00 H new ATOM 0 HA ALA A 43 -1.150 -3.649 -5.121 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.548 -2.370 -3.109 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.725 -2.265 -4.348 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.381 -0.894 -4.090 1.00 0.00 H new ATOM 618 N GLU A 44 -3.384 -3.035 -3.995 1.00 0.00 N ATOM 619 CA GLU A 44 -4.826 -2.883 -3.736 1.00 0.00 C ATOM 620 C GLU A 44 -5.078 -2.556 -2.253 1.00 0.00 C ATOM 621 O GLU A 44 -4.875 -3.406 -1.380 1.00 0.00 O ATOM 622 CB GLU A 44 -5.577 -4.170 -4.180 1.00 0.00 C ATOM 623 CG GLU A 44 -7.021 -3.918 -4.607 1.00 0.00 C ATOM 624 CD GLU A 44 -7.734 -5.177 -5.134 1.00 0.00 C ATOM 625 OE1 GLU A 44 -7.449 -5.594 -6.280 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.581 -5.748 -4.409 1.00 0.00 O ATOM 0 H GLU A 44 -2.950 -3.812 -3.497 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.212 -2.047 -4.320 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.037 -4.629 -5.008 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.569 -4.887 -3.359 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.579 -3.523 -3.758 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -7.034 -3.151 -5.382 1.00 0.00 H new ATOM 633 N MET A 45 -5.477 -1.300 -1.983 1.00 0.00 N ATOM 634 CA MET A 45 -5.809 -0.821 -0.627 1.00 0.00 C ATOM 635 C MET A 45 -7.330 -0.913 -0.363 1.00 0.00 C ATOM 636 O MET A 45 -8.144 -0.866 -1.295 1.00 0.00 O ATOM 637 CB MET A 45 -5.323 0.643 -0.441 1.00 0.00 C ATOM 638 CG MET A 45 -3.826 0.855 -0.749 1.00 0.00 C ATOM 639 SD MET A 45 -2.742 -0.252 0.182 1.00 0.00 S ATOM 640 CE MET A 45 -3.086 0.230 1.874 1.00 0.00 C ATOM 0 H MET A 45 -5.579 -0.584 -2.703 1.00 0.00 H new ATOM 0 HA MET A 45 -5.298 -1.461 0.093 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.911 1.294 -1.087 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.519 0.952 0.586 1.00 0.00 H new ATOM 0 HG2 MET A 45 -3.657 0.706 -1.815 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.559 1.888 -0.525 1.00 0.00 H new ATOM 0 HE1 MET A 45 -2.702 -0.530 2.554 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.603 1.184 2.086 1.00 0.00 H new ATOM 0 HE3 MET A 45 -4.163 0.330 2.012 1.00 0.00 H new ATOM 650 N THR A 46 -7.692 -1.038 0.922 1.00 0.00 N ATOM 651 CA THR A 46 -9.096 -1.087 1.382 1.00 0.00 C ATOM 652 C THR A 46 -9.619 0.321 1.714 1.00 0.00 C ATOM 653 O THR A 46 -8.839 1.219 2.045 1.00 0.00 O ATOM 654 CB THR A 46 -9.227 -1.978 2.650 1.00 0.00 C ATOM 655 OG1 THR A 46 -8.392 -1.442 3.679 1.00 0.00 O ATOM 656 CG2 THR A 46 -8.829 -3.440 2.386 1.00 0.00 C ATOM 0 H THR A 46 -7.015 -1.109 1.682 1.00 0.00 H new ATOM 0 HA THR A 46 -9.688 -1.510 0.571 1.00 0.00 H new ATOM 0 HB THR A 46 -10.274 -1.975 2.952 1.00 0.00 H new ATOM 0 HG1 THR A 46 -8.551 -1.928 4.515 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.939 -4.018 3.303 1.00 0.00 H new ATOM 0 HG22 THR A 46 -9.474 -3.859 1.614 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.792 -3.480 2.054 1.00 0.00 H new ATOM 664 N GLU A 47 -10.952 0.492 1.666 1.00 0.00 N ATOM 665 CA GLU A 47 -11.611 1.798 1.897 1.00 0.00 C ATOM 666 C GLU A 47 -11.361 2.333 3.329 1.00 0.00 C ATOM 667 O GLU A 47 -11.374 3.537 3.543 1.00 0.00 O ATOM 668 CB GLU A 47 -13.131 1.724 1.593 1.00 0.00 C ATOM 669 CG GLU A 47 -13.814 3.108 1.487 1.00 0.00 C ATOM 670 CD GLU A 47 -15.317 3.029 1.172 1.00 0.00 C ATOM 671 OE1 GLU A 47 -16.119 2.825 2.110 1.00 0.00 O ATOM 672 OE2 GLU A 47 -15.701 3.167 -0.012 1.00 0.00 O ATOM 0 H GLU A 47 -11.605 -0.266 1.467 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.159 2.506 1.203 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.279 1.183 0.658 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.621 1.146 2.377 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.675 3.645 2.425 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.318 3.690 0.710 1.00 0.00 H new ATOM 679 N GLU A 48 -11.160 1.418 4.305 1.00 0.00 N ATOM 680 CA GLU A 48 -10.767 1.791 5.694 1.00 0.00 C ATOM 681 C GLU A 48 -9.483 2.686 5.689 1.00 0.00 C ATOM 682 O GLU A 48 -9.369 3.629 6.475 1.00 0.00 O ATOM 683 CB GLU A 48 -10.561 0.503 6.564 1.00 0.00 C ATOM 684 CG GLU A 48 -9.170 -0.170 6.467 1.00 0.00 C ATOM 685 CD GLU A 48 -9.092 -1.545 7.149 1.00 0.00 C ATOM 686 OE1 GLU A 48 -9.256 -1.611 8.387 1.00 0.00 O ATOM 687 OE2 GLU A 48 -8.864 -2.565 6.457 1.00 0.00 O ATOM 0 H GLU A 48 -11.262 0.413 4.161 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.572 2.376 6.139 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -10.745 0.761 7.607 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.317 -0.229 6.278 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.904 -0.282 5.416 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.427 0.489 6.915 1.00 0.00 H new ATOM 694 N PHE A 49 -8.537 2.362 4.772 1.00 0.00 N ATOM 695 CA PHE A 49 -7.330 3.166 4.527 1.00 0.00 C ATOM 696 C PHE A 49 -7.632 4.420 3.682 1.00 0.00 C ATOM 697 O PHE A 49 -7.115 5.496 3.974 1.00 0.00 O ATOM 698 CB PHE A 49 -6.224 2.330 3.830 1.00 0.00 C ATOM 699 CG PHE A 49 -4.983 3.158 3.492 1.00 0.00 C ATOM 700 CD1 PHE A 49 -4.157 3.636 4.508 1.00 0.00 C ATOM 701 CD2 PHE A 49 -4.681 3.523 2.177 1.00 0.00 C ATOM 702 CE1 PHE A 49 -3.076 4.433 4.227 1.00 0.00 C ATOM 703 CE2 PHE A 49 -3.602 4.330 1.901 1.00 0.00 C ATOM 704 CZ PHE A 49 -2.804 4.782 2.930 1.00 0.00 C ATOM 0 H PHE A 49 -8.597 1.531 4.184 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.972 3.487 5.505 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.938 1.502 4.478 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.626 1.895 2.915 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.372 3.375 5.534 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -5.302 3.167 1.368 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.441 4.785 5.026 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -3.381 4.609 0.881 1.00 0.00 H new ATOM 0 HZ PHE A 49 -1.957 5.416 2.712 1.00 0.00 H new ATOM 714 N LEU A 50 -8.408 4.266 2.594 1.00 0.00 N ATOM 715 CA LEU A 50 -8.652 5.382 1.647 1.00 0.00 C ATOM 716 C LEU A 50 -9.416 6.547 2.307 1.00 0.00 C ATOM 717 O LEU A 50 -9.061 7.685 2.102 1.00 0.00 O ATOM 718 CB LEU A 50 -9.332 4.919 0.326 1.00 0.00 C ATOM 719 CG LEU A 50 -8.368 4.310 -0.738 1.00 0.00 C ATOM 720 CD1 LEU A 50 -7.878 2.925 -0.337 1.00 0.00 C ATOM 721 CD2 LEU A 50 -9.003 4.297 -2.134 1.00 0.00 C ATOM 0 H LEU A 50 -8.874 3.393 2.346 1.00 0.00 H new ATOM 0 HA LEU A 50 -7.668 5.759 1.368 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -10.094 4.179 0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.846 5.772 -0.118 1.00 0.00 H new ATOM 0 HG LEU A 50 -7.494 4.959 -0.781 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.210 2.539 -1.106 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.343 2.989 0.610 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -8.731 2.255 -0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -8.302 3.866 -2.849 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.914 3.699 -2.114 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -9.245 5.317 -2.433 1.00 0.00 H new ATOM 733 N LEU A 51 -10.419 6.248 3.132 1.00 0.00 N ATOM 734 CA LEU A 51 -11.146 7.275 3.917 1.00 0.00 C ATOM 735 C LEU A 51 -10.215 7.953 4.962 1.00 0.00 C ATOM 736 O LEU A 51 -10.379 9.135 5.267 1.00 0.00 O ATOM 737 CB LEU A 51 -12.404 6.649 4.576 1.00 0.00 C ATOM 738 CG LEU A 51 -13.499 6.147 3.579 1.00 0.00 C ATOM 739 CD1 LEU A 51 -14.698 5.524 4.324 1.00 0.00 C ATOM 740 CD2 LEU A 51 -13.952 7.278 2.622 1.00 0.00 C ATOM 0 H LEU A 51 -10.757 5.298 3.282 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.478 8.062 3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -12.090 5.810 5.197 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -12.852 7.388 5.241 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.051 5.362 2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -15.440 5.186 3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -14.357 4.676 4.917 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -15.146 6.270 4.981 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.713 6.896 1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.365 8.103 3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -13.097 7.632 2.047 1.00 0.00 H new ATOM 752 N PHE A 52 -9.227 7.191 5.477 1.00 0.00 N ATOM 753 CA PHE A 52 -8.156 7.719 6.362 1.00 0.00 C ATOM 754 C PHE A 52 -7.208 8.694 5.593 1.00 0.00 C ATOM 755 O PHE A 52 -6.864 9.752 6.112 1.00 0.00 O ATOM 756 CB PHE A 52 -7.362 6.527 6.978 1.00 0.00 C ATOM 757 CG PHE A 52 -6.162 6.909 7.854 1.00 0.00 C ATOM 758 CD1 PHE A 52 -6.344 7.360 9.163 1.00 0.00 C ATOM 759 CD2 PHE A 52 -4.850 6.809 7.370 1.00 0.00 C ATOM 760 CE1 PHE A 52 -5.261 7.696 9.956 1.00 0.00 C ATOM 761 CE2 PHE A 52 -3.768 7.147 8.165 1.00 0.00 C ATOM 762 CZ PHE A 52 -3.974 7.591 9.458 1.00 0.00 C ATOM 0 H PHE A 52 -9.145 6.191 5.293 1.00 0.00 H new ATOM 0 HA PHE A 52 -8.615 8.294 7.166 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -8.048 5.927 7.576 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -7.008 5.892 6.166 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -7.344 7.448 9.562 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -4.681 6.463 6.361 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -5.421 8.041 10.967 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -2.764 7.064 7.775 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.131 7.856 10.079 1.00 0.00 H new ATOM 772 N SER A 53 -6.805 8.316 4.356 1.00 0.00 N ATOM 773 CA SER A 53 -5.885 9.132 3.501 1.00 0.00 C ATOM 774 C SER A 53 -6.602 10.375 2.912 1.00 0.00 C ATOM 775 O SER A 53 -5.979 11.410 2.656 1.00 0.00 O ATOM 776 CB SER A 53 -5.280 8.276 2.354 1.00 0.00 C ATOM 777 OG SER A 53 -6.276 7.831 1.445 1.00 0.00 O ATOM 0 H SER A 53 -7.102 7.444 3.918 1.00 0.00 H new ATOM 0 HA SER A 53 -5.076 9.478 4.145 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.534 8.863 1.817 1.00 0.00 H new ATOM 0 HB3 SER A 53 -4.763 7.415 2.777 1.00 0.00 H new ATOM 0 HG SER A 53 -7.155 7.877 1.875 1.00 0.00 H new ATOM 1109 N ALA A 74 -11.010 1.960 -3.572 1.00 0.00 N ATOM 1110 CA ALA A 74 -10.703 0.668 -2.921 1.00 0.00 C ATOM 1111 C ALA A 74 -11.044 -0.513 -3.852 1.00 0.00 C ATOM 1112 O ALA A 74 -12.218 -0.740 -4.176 1.00 0.00 O ATOM 1113 CB ALA A 74 -11.467 0.552 -1.600 1.00 0.00 C ATOM 0 HA ALA A 74 -9.634 0.631 -2.713 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -11.235 -0.403 -1.128 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -11.173 1.366 -0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -12.538 0.610 -1.793 1.00 0.00 H new ATOM 1119 N GLY A 75 -10.006 -1.242 -4.288 1.00 0.00 N ATOM 1120 CA GLY A 75 -10.159 -2.345 -5.257 1.00 0.00 C ATOM 1121 C GLY A 75 -9.433 -2.101 -6.589 1.00 0.00 C ATOM 1122 O GLY A 75 -9.303 -3.026 -7.404 1.00 0.00 O ATOM 0 H GLY A 75 -9.044 -1.088 -3.984 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.781 -3.265 -4.810 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -11.220 -2.499 -5.454 1.00 0.00 H new ATOM 1126 N ASP A 76 -8.956 -0.862 -6.813 1.00 0.00 N ATOM 1127 CA ASP A 76 -8.150 -0.517 -8.006 1.00 0.00 C ATOM 1128 C ASP A 76 -6.656 -0.839 -7.765 1.00 0.00 C ATOM 1129 O ASP A 76 -5.929 -0.062 -7.129 1.00 0.00 O ATOM 1130 CB ASP A 76 -8.326 0.982 -8.386 1.00 0.00 C ATOM 1131 CG ASP A 76 -9.714 1.362 -8.922 1.00 0.00 C ATOM 1132 OD1 ASP A 76 -10.529 0.470 -9.254 1.00 0.00 O ATOM 1133 OD2 ASP A 76 -9.988 2.574 -9.045 1.00 0.00 O ATOM 0 H ASP A 76 -9.115 -0.077 -6.181 1.00 0.00 H new ATOM 0 HA ASP A 76 -8.508 -1.123 -8.839 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -8.115 1.590 -7.507 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -7.581 1.239 -9.138 1.00 0.00 H new ATOM 1138 N ARG A 77 -6.219 -2.011 -8.245 1.00 0.00 N ATOM 1139 CA ARG A 77 -4.813 -2.436 -8.157 1.00 0.00 C ATOM 1140 C ARG A 77 -4.096 -2.104 -9.484 1.00 0.00 C ATOM 1141 O ARG A 77 -3.928 -2.965 -10.349 1.00 0.00 O ATOM 1142 CB ARG A 77 -4.784 -3.957 -7.854 1.00 0.00 C ATOM 1143 CG ARG A 77 -3.391 -4.590 -7.680 1.00 0.00 C ATOM 1144 CD ARG A 77 -3.480 -6.082 -7.330 1.00 0.00 C ATOM 1145 NE ARG A 77 -4.140 -6.873 -8.386 1.00 0.00 N ATOM 1146 CZ ARG A 77 -5.088 -7.766 -8.204 1.00 0.00 C ATOM 1147 NH1 ARG A 77 -5.653 -7.938 -7.044 1.00 0.00 N ATOM 1148 NH2 ARG A 77 -5.509 -8.458 -9.206 1.00 0.00 N ATOM 0 H ARG A 77 -6.827 -2.690 -8.704 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.291 -1.910 -7.358 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -5.357 -4.136 -6.944 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -5.298 -4.477 -8.662 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -2.819 -4.466 -8.599 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -2.849 -4.064 -6.894 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -2.476 -6.473 -7.162 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -4.029 -6.200 -6.396 1.00 0.00 H new ATOM 0 HE ARG A 77 -3.833 -6.713 -9.345 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -5.363 -7.372 -6.246 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -6.386 -8.638 -6.933 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -5.107 -8.311 -10.132 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -6.244 -9.153 -9.073 1.00 0.00 H new ATOM 1162 N TRP A 78 -3.637 -0.843 -9.579 1.00 0.00 N ATOM 1163 CA TRP A 78 -3.014 -0.227 -10.789 1.00 0.00 C ATOM 1164 C TRP A 78 -2.523 1.187 -10.408 1.00 0.00 C ATOM 1165 O TRP A 78 -3.331 2.006 -9.979 1.00 0.00 O ATOM 1166 CB TRP A 78 -4.013 -0.087 -12.004 1.00 0.00 C ATOM 1167 CG TRP A 78 -4.242 -1.341 -12.833 1.00 0.00 C ATOM 1168 CD1 TRP A 78 -3.337 -1.958 -13.658 1.00 0.00 C ATOM 1169 CD2 TRP A 78 -5.454 -2.120 -12.923 1.00 0.00 C ATOM 1170 NE1 TRP A 78 -3.903 -3.066 -14.240 1.00 0.00 N ATOM 1171 CE2 TRP A 78 -5.199 -3.188 -13.803 1.00 0.00 C ATOM 1172 CE3 TRP A 78 -6.719 -2.023 -12.329 1.00 0.00 C ATOM 1173 CZ2 TRP A 78 -6.163 -4.145 -14.119 1.00 0.00 C ATOM 1174 CZ3 TRP A 78 -7.676 -2.976 -12.639 1.00 0.00 C ATOM 1175 CH2 TRP A 78 -7.395 -4.025 -13.525 1.00 0.00 C ATOM 0 H TRP A 78 -3.686 -0.193 -8.794 1.00 0.00 H new ATOM 0 HA TRP A 78 -2.203 -0.883 -11.107 1.00 0.00 H new ATOM 0 HB2 TRP A 78 -4.976 0.250 -11.619 1.00 0.00 H new ATOM 0 HB3 TRP A 78 -3.642 0.697 -12.664 1.00 0.00 H new ATOM 0 HD1 TRP A 78 -2.325 -1.621 -13.826 1.00 0.00 H new ATOM 0 HE1 TRP A 78 -3.436 -3.696 -14.892 1.00 0.00 H new ATOM 0 HE3 TRP A 78 -6.944 -1.220 -11.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 -5.948 -4.951 -14.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 -8.656 -2.909 -12.190 1.00 0.00 H new ATOM 0 HH2 TRP A 78 -8.162 -4.753 -13.745 1.00 0.00 H new ATOM 1186 N CYS A 79 -1.208 1.455 -10.551 1.00 0.00 N ATOM 1187 CA CYS A 79 -0.617 2.818 -10.364 1.00 0.00 C ATOM 1188 C CYS A 79 -0.860 3.394 -8.934 1.00 0.00 C ATOM 1189 O CYS A 79 -0.884 4.619 -8.742 1.00 0.00 O ATOM 1190 CB CYS A 79 -1.155 3.780 -11.454 1.00 0.00 C ATOM 1191 SG CYS A 79 -0.973 3.138 -13.130 1.00 0.00 S ATOM 0 H CYS A 79 -0.520 0.744 -10.798 1.00 0.00 H new ATOM 0 HA CYS A 79 0.464 2.722 -10.470 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -2.209 3.981 -11.262 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -0.630 4.732 -11.379 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.448 4.000 -13.979 1.00 0.00 H new ATOM 1197 N LEU A 80 -0.995 2.489 -7.943 1.00 0.00 N ATOM 1198 CA LEU A 80 -1.285 2.845 -6.537 1.00 0.00 C ATOM 1199 C LEU A 80 -0.077 3.589 -5.902 1.00 0.00 C ATOM 1200 O LEU A 80 1.075 3.189 -6.084 1.00 0.00 O ATOM 1201 CB LEU A 80 -1.666 1.544 -5.737 1.00 0.00 C ATOM 1202 CG LEU A 80 -2.124 1.674 -4.226 1.00 0.00 C ATOM 1203 CD1 LEU A 80 -0.937 1.741 -3.231 1.00 0.00 C ATOM 1204 CD2 LEU A 80 -3.104 2.858 -4.033 1.00 0.00 C ATOM 0 H LEU A 80 -0.906 1.484 -8.096 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.134 3.528 -6.498 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -2.469 1.047 -6.282 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.803 0.878 -5.763 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.659 0.754 -3.989 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -1.319 1.829 -2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.339 0.834 -3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -0.317 2.607 -3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -3.399 2.919 -2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -2.615 3.787 -4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.989 2.702 -4.650 1.00 0.00 H new ATOM 1216 N CYS A 81 -0.372 4.681 -5.164 1.00 0.00 N ATOM 1217 CA CYS A 81 0.641 5.501 -4.465 1.00 0.00 C ATOM 1218 C CYS A 81 1.316 4.697 -3.315 1.00 0.00 C ATOM 1219 O CYS A 81 0.776 4.613 -2.201 1.00 0.00 O ATOM 1220 CB CYS A 81 -0.031 6.782 -3.916 1.00 0.00 C ATOM 1221 SG CYS A 81 -0.974 7.714 -5.144 1.00 0.00 S ATOM 0 H CYS A 81 -1.325 5.020 -5.036 1.00 0.00 H new ATOM 0 HA CYS A 81 1.423 5.778 -5.172 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -0.696 6.507 -3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 81 0.738 7.431 -3.497 1.00 0.00 H new ATOM 0 HG CYS A 81 -1.497 8.764 -4.584 1.00 0.00 H new ATOM 1227 N ALA A 82 2.487 4.084 -3.614 1.00 0.00 N ATOM 1228 CA ALA A 82 3.237 3.219 -2.662 1.00 0.00 C ATOM 1229 C ALA A 82 3.668 3.962 -1.374 1.00 0.00 C ATOM 1230 O ALA A 82 3.792 3.343 -0.322 1.00 0.00 O ATOM 1231 CB ALA A 82 4.469 2.603 -3.342 1.00 0.00 C ATOM 0 H ALA A 82 2.941 4.174 -4.523 1.00 0.00 H new ATOM 0 HA ALA A 82 2.547 2.430 -2.363 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.002 1.975 -2.629 1.00 0.00 H new ATOM 0 HB2 ALA A 82 4.151 1.998 -4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 82 5.129 3.398 -3.689 1.00 0.00 H new ATOM 1237 N SER A 83 3.896 5.284 -1.481 1.00 0.00 N ATOM 1238 CA SER A 83 4.216 6.161 -0.320 1.00 0.00 C ATOM 1239 C SER A 83 3.124 6.094 0.785 1.00 0.00 C ATOM 1240 O SER A 83 3.425 6.176 1.977 1.00 0.00 O ATOM 1241 CB SER A 83 4.383 7.624 -0.794 1.00 0.00 C ATOM 1242 OG SER A 83 5.434 7.748 -1.744 1.00 0.00 O ATOM 0 H SER A 83 3.866 5.782 -2.371 1.00 0.00 H new ATOM 0 HA SER A 83 5.149 5.799 0.112 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.449 7.973 -1.235 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.589 8.264 0.064 1.00 0.00 H new ATOM 0 HG SER A 83 5.513 8.684 -2.025 1.00 0.00 H new ATOM 1248 N ARG A 84 1.858 5.950 0.352 1.00 0.00 N ATOM 1249 CA ARG A 84 0.678 5.857 1.246 1.00 0.00 C ATOM 1250 C ARG A 84 0.611 4.477 1.958 1.00 0.00 C ATOM 1251 O ARG A 84 0.295 4.403 3.147 1.00 0.00 O ATOM 1252 CB ARG A 84 -0.630 6.126 0.430 1.00 0.00 C ATOM 1253 CG ARG A 84 -0.995 7.616 0.190 1.00 0.00 C ATOM 1254 CD ARG A 84 0.112 8.427 -0.514 1.00 0.00 C ATOM 1255 NE ARG A 84 -0.362 9.754 -0.940 1.00 0.00 N ATOM 1256 CZ ARG A 84 0.086 10.910 -0.507 1.00 0.00 C ATOM 1257 NH1 ARG A 84 1.006 10.998 0.405 1.00 0.00 N ATOM 1258 NH2 ARG A 84 -0.409 11.996 -0.992 1.00 0.00 N ATOM 0 H ARG A 84 1.618 5.894 -0.638 1.00 0.00 H new ATOM 0 HA ARG A 84 0.775 6.617 2.021 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -0.536 5.636 -0.539 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -1.462 5.649 0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -1.904 7.665 -0.409 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -1.220 8.083 1.149 1.00 0.00 H new ATOM 0 HD2 ARG A 84 0.960 8.544 0.161 1.00 0.00 H new ATOM 0 HD3 ARG A 84 0.470 7.874 -1.382 1.00 0.00 H new ATOM 0 HE ARG A 84 -1.107 9.778 -1.636 1.00 0.00 H new ATOM 0 HH11 ARG A 84 1.405 10.151 0.810 1.00 0.00 H new ATOM 0 HH12 ARG A 84 1.329 11.914 0.717 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -1.139 11.951 -1.703 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -0.071 12.901 -0.665 1.00 0.00 H new ATOM 1272 N TRP A 85 0.903 3.390 1.220 1.00 0.00 N ATOM 1273 CA TRP A 85 0.947 2.019 1.789 1.00 0.00 C ATOM 1274 C TRP A 85 2.129 1.889 2.805 1.00 0.00 C ATOM 1275 O TRP A 85 1.943 1.413 3.932 1.00 0.00 O ATOM 1276 CB TRP A 85 1.020 0.981 0.635 1.00 0.00 C ATOM 1277 CG TRP A 85 1.244 -0.463 1.056 1.00 0.00 C ATOM 1278 CD1 TRP A 85 1.983 -1.381 0.375 1.00 0.00 C ATOM 1279 CD2 TRP A 85 0.747 -1.165 2.230 1.00 0.00 C ATOM 1280 NE1 TRP A 85 2.000 -2.572 1.051 1.00 0.00 N ATOM 1281 CE2 TRP A 85 1.271 -2.458 2.187 1.00 0.00 C ATOM 1282 CE3 TRP A 85 -0.061 -0.827 3.316 1.00 0.00 C ATOM 1283 CZ2 TRP A 85 1.019 -3.404 3.169 1.00 0.00 C ATOM 1284 CZ3 TRP A 85 -0.307 -1.766 4.281 1.00 0.00 C ATOM 1285 CH2 TRP A 85 0.239 -3.042 4.206 1.00 0.00 C ATOM 0 H TRP A 85 1.114 3.430 0.223 1.00 0.00 H new ATOM 0 HA TRP A 85 0.035 1.816 2.351 1.00 0.00 H new ATOM 0 HB2 TRP A 85 0.092 1.034 0.065 1.00 0.00 H new ATOM 0 HB3 TRP A 85 1.825 1.272 -0.040 1.00 0.00 H new ATOM 0 HD1 TRP A 85 2.484 -1.197 -0.564 1.00 0.00 H new ATOM 0 HE1 TRP A 85 2.487 -3.415 0.746 1.00 0.00 H new ATOM 0 HE3 TRP A 85 -0.487 0.162 3.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 85 1.435 -4.399 3.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 85 -0.939 -1.510 5.119 1.00 0.00 H new ATOM 0 HH2 TRP A 85 0.035 -3.755 4.991 1.00 0.00 H new ATOM 1296 N GLN A 86 3.323 2.340 2.385 1.00 0.00 N ATOM 1297 CA GLN A 86 4.505 2.518 3.271 1.00 0.00 C ATOM 1298 C GLN A 86 4.147 3.316 4.567 1.00 0.00 C ATOM 1299 O GLN A 86 4.548 2.934 5.674 1.00 0.00 O ATOM 1300 CB GLN A 86 5.619 3.229 2.451 1.00 0.00 C ATOM 1301 CG GLN A 86 6.965 3.509 3.163 1.00 0.00 C ATOM 1302 CD GLN A 86 7.551 2.332 3.950 1.00 0.00 C ATOM 1303 OE1 GLN A 86 8.313 1.533 3.435 1.00 0.00 O ATOM 1304 NE2 GLN A 86 7.231 2.238 5.215 1.00 0.00 N ATOM 0 H GLN A 86 3.505 2.596 1.415 1.00 0.00 H new ATOM 0 HA GLN A 86 4.858 1.544 3.609 1.00 0.00 H new ATOM 0 HB2 GLN A 86 5.825 2.623 1.569 1.00 0.00 H new ATOM 0 HB3 GLN A 86 5.221 4.181 2.098 1.00 0.00 H new ATOM 0 HG2 GLN A 86 7.694 3.822 2.415 1.00 0.00 H new ATOM 0 HG3 GLN A 86 6.828 4.348 3.845 1.00 0.00 H new ATOM 0 HE21 GLN A 86 6.592 2.915 5.631 1.00 0.00 H new ATOM 0 HE22 GLN A 86 7.621 1.488 5.785 1.00 0.00 H new ATOM 1313 N GLU A 87 3.357 4.401 4.408 1.00 0.00 N ATOM 1314 CA GLU A 87 2.847 5.205 5.551 1.00 0.00 C ATOM 1315 C GLU A 87 2.000 4.348 6.523 1.00 0.00 C ATOM 1316 O GLU A 87 2.235 4.389 7.726 1.00 0.00 O ATOM 1317 CB GLU A 87 2.015 6.427 5.048 1.00 0.00 C ATOM 1318 CG GLU A 87 1.315 7.276 6.150 1.00 0.00 C ATOM 1319 CD GLU A 87 2.286 7.999 7.107 1.00 0.00 C ATOM 1320 OE1 GLU A 87 2.699 7.411 8.135 1.00 0.00 O ATOM 1321 OE2 GLU A 87 2.639 9.168 6.840 1.00 0.00 O ATOM 0 H GLU A 87 3.055 4.745 3.496 1.00 0.00 H new ATOM 0 HA GLU A 87 3.716 5.572 6.097 1.00 0.00 H new ATOM 0 HB2 GLU A 87 2.675 7.081 4.478 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.253 6.064 4.358 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.677 8.018 5.670 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.664 6.626 6.735 1.00 0.00 H new ATOM 1328 N ALA A 88 1.058 3.546 5.980 1.00 0.00 N ATOM 1329 CA ALA A 88 0.080 2.765 6.789 1.00 0.00 C ATOM 1330 C ALA A 88 0.756 1.810 7.804 1.00 0.00 C ATOM 1331 O ALA A 88 0.285 1.675 8.939 1.00 0.00 O ATOM 1332 CB ALA A 88 -0.861 1.977 5.868 1.00 0.00 C ATOM 0 H ALA A 88 0.949 3.418 4.974 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.492 3.488 7.371 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.571 1.411 6.471 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.404 2.669 5.224 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.278 1.291 5.254 1.00 0.00 H new ATOM 1338 N PHE A 89 1.865 1.165 7.395 1.00 0.00 N ATOM 1339 CA PHE A 89 2.602 0.223 8.269 1.00 0.00 C ATOM 1340 C PHE A 89 3.365 0.968 9.389 1.00 0.00 C ATOM 1341 O PHE A 89 3.309 0.573 10.560 1.00 0.00 O ATOM 1342 CB PHE A 89 3.548 -0.665 7.428 1.00 0.00 C ATOM 1343 CG PHE A 89 4.246 -1.766 8.234 1.00 0.00 C ATOM 1344 CD1 PHE A 89 3.501 -2.768 8.854 1.00 0.00 C ATOM 1345 CD2 PHE A 89 5.635 -1.794 8.389 1.00 0.00 C ATOM 1346 CE1 PHE A 89 4.115 -3.760 9.592 1.00 0.00 C ATOM 1347 CE2 PHE A 89 6.246 -2.789 9.128 1.00 0.00 C ATOM 1348 CZ PHE A 89 5.487 -3.769 9.730 1.00 0.00 C ATOM 0 H PHE A 89 2.272 1.277 6.467 1.00 0.00 H new ATOM 0 HA PHE A 89 1.876 -0.426 8.758 1.00 0.00 H new ATOM 0 HB2 PHE A 89 2.977 -1.125 6.622 1.00 0.00 H new ATOM 0 HB3 PHE A 89 4.305 -0.034 6.963 1.00 0.00 H new ATOM 0 HD1 PHE A 89 2.426 -2.768 8.755 1.00 0.00 H new ATOM 0 HD2 PHE A 89 6.239 -1.028 7.925 1.00 0.00 H new ATOM 0 HE1 PHE A 89 3.520 -4.530 10.062 1.00 0.00 H new ATOM 0 HE2 PHE A 89 7.321 -2.799 9.234 1.00 0.00 H new ATOM 0 HZ PHE A 89 5.967 -4.544 10.310 1.00 0.00 H new ATOM 1358 N GLU A 90 4.050 2.059 9.016 1.00 0.00 N ATOM 1359 CA GLU A 90 4.816 2.903 9.966 1.00 0.00 C ATOM 1360 C GLU A 90 3.886 3.735 10.893 1.00 0.00 C ATOM 1361 O GLU A 90 4.301 4.173 11.970 1.00 0.00 O ATOM 1362 CB GLU A 90 5.776 3.833 9.180 1.00 0.00 C ATOM 1363 CG GLU A 90 6.807 3.096 8.292 1.00 0.00 C ATOM 1364 CD GLU A 90 7.780 2.195 9.081 1.00 0.00 C ATOM 1365 OE1 GLU A 90 8.703 2.737 9.730 1.00 0.00 O ATOM 1366 OE2 GLU A 90 7.630 0.955 9.061 1.00 0.00 O ATOM 0 H GLU A 90 4.093 2.387 8.051 1.00 0.00 H new ATOM 0 HA GLU A 90 5.395 2.241 10.610 1.00 0.00 H new ATOM 0 HB2 GLU A 90 5.183 4.496 8.550 1.00 0.00 H new ATOM 0 HB3 GLU A 90 6.312 4.463 9.890 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.274 2.487 7.562 1.00 0.00 H new ATOM 0 HG3 GLU A 90 7.383 3.833 7.732 1.00 0.00 H new ATOM 1373 N ALA A 91 2.630 3.945 10.456 1.00 0.00 N ATOM 1374 CA ALA A 91 1.577 4.627 11.250 1.00 0.00 C ATOM 1375 C ALA A 91 0.870 3.639 12.208 1.00 0.00 C ATOM 1376 O ALA A 91 0.320 4.049 13.237 1.00 0.00 O ATOM 1377 CB ALA A 91 0.551 5.299 10.315 1.00 0.00 C ATOM 0 H ALA A 91 2.310 3.646 9.535 1.00 0.00 H new ATOM 0 HA ALA A 91 2.057 5.396 11.856 1.00 0.00 H new ATOM 0 HB1 ALA A 91 -0.215 5.795 10.912 1.00 0.00 H new ATOM 0 HB2 ALA A 91 1.056 6.035 9.689 1.00 0.00 H new ATOM 0 HB3 ALA A 91 0.085 4.543 9.683 1.00 0.00 H new ATOM 1383 N GLY A 92 0.899 2.337 11.856 1.00 0.00 N ATOM 1384 CA GLY A 92 0.295 1.274 12.677 1.00 0.00 C ATOM 1385 C GLY A 92 -1.209 1.098 12.438 1.00 0.00 C ATOM 1386 O GLY A 92 -1.984 0.925 13.383 1.00 0.00 O ATOM 0 H GLY A 92 1.339 1.997 11.001 1.00 0.00 H new ATOM 0 HA2 GLY A 92 0.801 0.332 12.467 1.00 0.00 H new ATOM 0 HA3 GLY A 92 0.464 1.499 13.730 1.00 0.00 H new ATOM 1390 N MET A 93 -1.609 1.145 11.160 1.00 0.00 N ATOM 1391 CA MET A 93 -3.018 0.956 10.721 1.00 0.00 C ATOM 1392 C MET A 93 -3.093 0.157 9.395 1.00 0.00 C ATOM 1393 O MET A 93 -4.158 0.065 8.773 1.00 0.00 O ATOM 1394 CB MET A 93 -3.708 2.348 10.603 1.00 0.00 C ATOM 1395 CG MET A 93 -3.094 3.322 9.569 1.00 0.00 C ATOM 1396 SD MET A 93 -3.545 2.936 7.863 1.00 0.00 S ATOM 1397 CE MET A 93 -5.338 3.080 7.910 1.00 0.00 C ATOM 0 H MET A 93 -0.966 1.316 10.387 1.00 0.00 H new ATOM 0 HA MET A 93 -3.551 0.365 11.466 1.00 0.00 H new ATOM 0 HB2 MET A 93 -4.756 2.192 10.348 1.00 0.00 H new ATOM 0 HB3 MET A 93 -3.686 2.827 11.582 1.00 0.00 H new ATOM 0 HG2 MET A 93 -3.416 4.337 9.801 1.00 0.00 H new ATOM 0 HG3 MET A 93 -2.008 3.303 9.663 1.00 0.00 H new ATOM 0 HE1 MET A 93 -5.787 2.117 7.667 1.00 0.00 H new ATOM 0 HE2 MET A 93 -5.652 3.386 8.908 1.00 0.00 H new ATOM 0 HE3 MET A 93 -5.662 3.825 7.183 1.00 0.00 H new ATOM 1407 N ALA A 94 -1.950 -0.443 9.017 1.00 0.00 N ATOM 1408 CA ALA A 94 -1.751 -1.188 7.755 1.00 0.00 C ATOM 1409 C ALA A 94 -2.834 -2.277 7.448 1.00 0.00 C ATOM 1410 O ALA A 94 -2.952 -3.263 8.182 1.00 0.00 O ATOM 1411 CB ALA A 94 -0.360 -1.823 7.776 1.00 0.00 C ATOM 0 H ALA A 94 -1.112 -0.424 9.598 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.851 -0.460 6.950 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.199 -2.376 6.851 1.00 0.00 H new ATOM 0 HB2 ALA A 94 0.395 -1.042 7.868 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -0.284 -2.504 8.624 1.00 0.00 H new ATOM 1417 N PRO A 95 -3.652 -2.082 6.356 1.00 0.00 N ATOM 1418 CA PRO A 95 -4.584 -3.122 5.811 1.00 0.00 C ATOM 1419 C PRO A 95 -3.834 -4.249 5.016 1.00 0.00 C ATOM 1420 O PRO A 95 -2.608 -4.184 4.880 1.00 0.00 O ATOM 1421 CB PRO A 95 -5.527 -2.284 4.876 1.00 0.00 C ATOM 1422 CG PRO A 95 -5.227 -0.852 5.189 1.00 0.00 C ATOM 1423 CD PRO A 95 -3.777 -0.825 5.585 1.00 0.00 C ATOM 0 HA PRO A 95 -5.114 -3.663 6.595 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -5.336 -2.505 3.826 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -6.575 -2.516 5.065 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -5.410 -0.214 4.324 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -5.861 -0.485 5.996 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -3.116 -0.809 4.718 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -3.534 0.050 6.187 1.00 0.00 H new ATOM 1431 N PRO A 96 -4.540 -5.321 4.498 1.00 0.00 N ATOM 1432 CA PRO A 96 -3.893 -6.360 3.636 1.00 0.00 C ATOM 1433 C PRO A 96 -3.502 -5.843 2.216 1.00 0.00 C ATOM 1434 O PRO A 96 -4.116 -4.913 1.676 1.00 0.00 O ATOM 1435 CB PRO A 96 -4.971 -7.474 3.559 1.00 0.00 C ATOM 1436 CG PRO A 96 -6.272 -6.742 3.735 1.00 0.00 C ATOM 1437 CD PRO A 96 -5.983 -5.644 4.739 1.00 0.00 C ATOM 0 HA PRO A 96 -2.942 -6.694 4.052 1.00 0.00 H new ATOM 0 HB2 PRO A 96 -4.935 -7.998 2.604 1.00 0.00 H new ATOM 0 HB3 PRO A 96 -4.827 -8.222 4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 96 -6.621 -6.328 2.789 1.00 0.00 H new ATOM 0 HG3 PRO A 96 -7.053 -7.410 4.098 1.00 0.00 H new ATOM 0 HD2 PRO A 96 -6.621 -4.775 4.578 1.00 0.00 H new ATOM 0 HD3 PRO A 96 -6.154 -5.980 5.762 1.00 0.00 H new ATOM 1445 N VAL A 97 -2.464 -6.471 1.631 1.00 0.00 N ATOM 1446 CA VAL A 97 -1.968 -6.172 0.263 1.00 0.00 C ATOM 1447 C VAL A 97 -1.638 -7.503 -0.471 1.00 0.00 C ATOM 1448 O VAL A 97 -1.621 -8.567 0.141 1.00 0.00 O ATOM 1449 CB VAL A 97 -0.687 -5.232 0.326 1.00 0.00 C ATOM 1450 CG1 VAL A 97 0.491 -5.941 1.034 1.00 0.00 C ATOM 1451 CG2 VAL A 97 -0.241 -4.701 -1.071 1.00 0.00 C ATOM 0 H VAL A 97 -1.936 -7.210 2.096 1.00 0.00 H new ATOM 0 HA VAL A 97 -2.744 -5.644 -0.291 1.00 0.00 H new ATOM 0 HB VAL A 97 -0.984 -4.362 0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 97 1.353 -5.274 1.062 1.00 0.00 H new ATOM 0 HG12 VAL A 97 0.200 -6.201 2.052 1.00 0.00 H new ATOM 0 HG13 VAL A 97 0.751 -6.848 0.488 1.00 0.00 H new ATOM 0 HG21 VAL A 97 0.638 -4.067 -0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 97 0.002 -5.543 -1.720 1.00 0.00 H new ATOM 0 HG23 VAL A 97 -1.051 -4.122 -1.516 1.00 0.00 H new ATOM 1461 N VAL A 98 -1.421 -7.440 -1.790 1.00 0.00 N ATOM 1462 CA VAL A 98 -0.885 -8.574 -2.578 1.00 0.00 C ATOM 1463 C VAL A 98 0.671 -8.527 -2.648 1.00 0.00 C ATOM 1464 O VAL A 98 1.262 -7.459 -2.825 1.00 0.00 O ATOM 1465 CB VAL A 98 -1.480 -8.577 -4.043 1.00 0.00 C ATOM 1466 CG1 VAL A 98 -2.988 -8.929 -4.049 1.00 0.00 C ATOM 1467 CG2 VAL A 98 -1.243 -7.216 -4.744 1.00 0.00 C ATOM 0 H VAL A 98 -1.609 -6.607 -2.347 1.00 0.00 H new ATOM 0 HA VAL A 98 -1.186 -9.491 -2.071 1.00 0.00 H new ATOM 0 HB VAL A 98 -0.953 -9.351 -4.600 1.00 0.00 H new ATOM 0 HG11 VAL A 98 -3.360 -8.921 -5.074 1.00 0.00 H new ATOM 0 HG12 VAL A 98 -3.132 -9.920 -3.619 1.00 0.00 H new ATOM 0 HG13 VAL A 98 -3.535 -8.194 -3.459 1.00 0.00 H new ATOM 0 HG21 VAL A 98 -1.662 -7.247 -5.750 1.00 0.00 H new ATOM 0 HG22 VAL A 98 -1.727 -6.424 -4.173 1.00 0.00 H new ATOM 0 HG23 VAL A 98 -0.173 -7.019 -4.803 1.00 0.00 H new ATOM 1477 N LEU A 99 1.324 -9.683 -2.454 1.00 0.00 N ATOM 1478 CA LEU A 99 2.742 -9.898 -2.862 1.00 0.00 C ATOM 1479 C LEU A 99 2.786 -10.466 -4.302 1.00 0.00 C ATOM 1480 O LEU A 99 3.654 -10.121 -5.106 1.00 0.00 O ATOM 1481 CB LEU A 99 3.463 -10.897 -1.898 1.00 0.00 C ATOM 1482 CG LEU A 99 4.182 -10.286 -0.661 1.00 0.00 C ATOM 1483 CD1 LEU A 99 4.717 -11.403 0.253 1.00 0.00 C ATOM 1484 CD2 LEU A 99 5.316 -9.319 -1.091 1.00 0.00 C ATOM 0 H LEU A 99 0.897 -10.498 -2.013 1.00 0.00 H new ATOM 0 HA LEU A 99 3.257 -8.938 -2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 99 2.726 -11.616 -1.541 1.00 0.00 H new ATOM 0 HB3 LEU A 99 4.199 -11.456 -2.477 1.00 0.00 H new ATOM 0 HG LEU A 99 3.455 -9.702 -0.097 1.00 0.00 H new ATOM 0 HD11 LEU A 99 5.217 -10.960 1.114 1.00 0.00 H new ATOM 0 HD12 LEU A 99 3.888 -12.022 0.594 1.00 0.00 H new ATOM 0 HD13 LEU A 99 5.425 -12.019 -0.301 1.00 0.00 H new ATOM 0 HD21 LEU A 99 5.799 -8.908 -0.205 1.00 0.00 H new ATOM 0 HD22 LEU A 99 6.050 -9.861 -1.686 1.00 0.00 H new ATOM 0 HD23 LEU A 99 4.896 -8.507 -1.685 1.00 0.00 H new ATOM 1496 N GLN A 100 1.800 -11.331 -4.593 1.00 0.00 N ATOM 1497 CA GLN A 100 1.718 -12.148 -5.832 1.00 0.00 C ATOM 1498 C GLN A 100 1.202 -11.355 -7.072 1.00 0.00 C ATOM 1499 O GLN A 100 0.869 -11.955 -8.099 1.00 0.00 O ATOM 1500 CB GLN A 100 0.795 -13.364 -5.530 1.00 0.00 C ATOM 1501 CG GLN A 100 -0.659 -12.986 -5.150 1.00 0.00 C ATOM 1502 CD GLN A 100 -1.482 -14.150 -4.579 1.00 0.00 C ATOM 1503 OE1 GLN A 100 -1.240 -15.312 -4.880 1.00 0.00 O ATOM 1504 NE2 GLN A 100 -2.473 -13.843 -3.757 1.00 0.00 N ATOM 0 H GLN A 100 1.015 -11.491 -3.962 1.00 0.00 H new ATOM 0 HA GLN A 100 2.724 -12.469 -6.101 1.00 0.00 H new ATOM 0 HB2 GLN A 100 0.772 -14.013 -6.405 1.00 0.00 H new ATOM 0 HB3 GLN A 100 1.232 -13.943 -4.716 1.00 0.00 H new ATOM 0 HG2 GLN A 100 -0.633 -12.180 -4.417 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -1.165 -12.597 -6.034 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -2.656 -12.868 -3.521 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -3.054 -14.582 -3.360 1.00 0.00 H new ATOM 1513 N SER A 101 1.163 -10.012 -6.974 1.00 0.00 N ATOM 1514 CA SER A 101 0.704 -9.132 -8.076 1.00 0.00 C ATOM 1515 C SER A 101 1.467 -7.787 -8.075 1.00 0.00 C ATOM 1516 O SER A 101 1.810 -7.275 -9.145 1.00 0.00 O ATOM 1517 CB SER A 101 -0.827 -8.908 -7.995 1.00 0.00 C ATOM 1518 OG SER A 101 -1.304 -8.079 -9.043 1.00 0.00 O ATOM 0 H SER A 101 1.446 -9.505 -6.135 1.00 0.00 H new ATOM 0 HA SER A 101 0.924 -9.631 -9.020 1.00 0.00 H new ATOM 0 HB2 SER A 101 -1.336 -9.871 -8.036 1.00 0.00 H new ATOM 0 HB3 SER A 101 -1.076 -8.456 -7.035 1.00 0.00 H new ATOM 0 HG SER A 101 -2.226 -8.328 -9.263 1.00 0.00 H new ATOM 1524 N THR A 102 1.725 -7.216 -6.871 1.00 0.00 N ATOM 1525 CA THR A 102 2.555 -5.981 -6.724 1.00 0.00 C ATOM 1526 C THR A 102 4.002 -6.213 -7.230 1.00 0.00 C ATOM 1527 O THR A 102 4.645 -7.206 -6.862 1.00 0.00 O ATOM 1528 CB THR A 102 2.601 -5.481 -5.228 1.00 0.00 C ATOM 1529 OG1 THR A 102 1.268 -5.280 -4.725 1.00 0.00 O ATOM 1530 CG2 THR A 102 3.388 -4.164 -5.059 1.00 0.00 C ATOM 0 H THR A 102 1.374 -7.586 -5.988 1.00 0.00 H new ATOM 0 HA THR A 102 2.080 -5.213 -7.334 1.00 0.00 H new ATOM 0 HB THR A 102 3.115 -6.260 -4.665 1.00 0.00 H new ATOM 0 HG1 THR A 102 0.729 -4.819 -5.401 1.00 0.00 H new ATOM 0 HG21 THR A 102 3.385 -3.870 -4.009 1.00 0.00 H new ATOM 0 HG22 THR A 102 4.416 -4.309 -5.392 1.00 0.00 H new ATOM 0 HG23 THR A 102 2.920 -3.381 -5.656 1.00 0.00 H new ATOM 1538 N GLU A 103 4.493 -5.300 -8.090 1.00 0.00 N ATOM 1539 CA GLU A 103 5.837 -5.411 -8.708 1.00 0.00 C ATOM 1540 C GLU A 103 6.969 -5.046 -7.707 1.00 0.00 C ATOM 1541 O GLU A 103 6.738 -4.374 -6.697 1.00 0.00 O ATOM 1542 CB GLU A 103 5.954 -4.505 -9.970 1.00 0.00 C ATOM 1543 CG GLU A 103 4.914 -4.757 -11.098 1.00 0.00 C ATOM 1544 CD GLU A 103 3.504 -4.198 -10.804 1.00 0.00 C ATOM 1545 OE1 GLU A 103 3.402 -3.025 -10.396 1.00 0.00 O ATOM 1546 OE2 GLU A 103 2.507 -4.927 -10.972 1.00 0.00 O ATOM 0 H GLU A 103 3.977 -4.469 -8.377 1.00 0.00 H new ATOM 0 HA GLU A 103 5.957 -6.454 -9.001 1.00 0.00 H new ATOM 0 HB2 GLU A 103 5.870 -3.465 -9.654 1.00 0.00 H new ATOM 0 HB3 GLU A 103 6.952 -4.631 -10.390 1.00 0.00 H new ATOM 0 HG2 GLU A 103 5.283 -4.311 -12.022 1.00 0.00 H new ATOM 0 HG3 GLU A 103 4.837 -5.830 -11.271 1.00 0.00 H new ATOM 1553 N LYS A 104 8.200 -5.481 -8.036 1.00 0.00 N ATOM 1554 CA LYS A 104 9.413 -5.198 -7.228 1.00 0.00 C ATOM 1555 C LYS A 104 9.841 -3.709 -7.318 1.00 0.00 C ATOM 1556 O LYS A 104 10.602 -3.238 -6.471 1.00 0.00 O ATOM 1557 CB LYS A 104 10.594 -6.135 -7.644 1.00 0.00 C ATOM 1558 CG LYS A 104 10.546 -7.571 -7.059 1.00 0.00 C ATOM 1559 CD LYS A 104 9.314 -8.399 -7.508 1.00 0.00 C ATOM 1560 CE LYS A 104 9.314 -9.816 -6.909 1.00 0.00 C ATOM 1561 NZ LYS A 104 8.106 -10.587 -7.287 1.00 0.00 N ATOM 0 H LYS A 104 8.387 -6.039 -8.869 1.00 0.00 H new ATOM 0 HA LYS A 104 9.157 -5.401 -6.188 1.00 0.00 H new ATOM 0 HB2 LYS A 104 10.613 -6.205 -8.732 1.00 0.00 H new ATOM 0 HB3 LYS A 104 11.530 -5.668 -7.338 1.00 0.00 H new ATOM 0 HG2 LYS A 104 11.452 -8.101 -7.352 1.00 0.00 H new ATOM 0 HG3 LYS A 104 10.551 -7.508 -5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 104 8.402 -7.881 -7.210 1.00 0.00 H new ATOM 0 HD3 LYS A 104 9.301 -8.467 -8.596 1.00 0.00 H new ATOM 0 HE2 LYS A 104 10.203 -10.350 -7.245 1.00 0.00 H new ATOM 0 HE3 LYS A 104 9.374 -9.749 -5.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 8.151 -11.534 -6.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 7.257 -10.093 -6.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 8.061 -10.676 -8.322 1.00 0.00 H new ATOM 1575 N SER A 105 9.340 -2.972 -8.340 1.00 0.00 N ATOM 1576 CA SER A 105 9.577 -1.508 -8.485 1.00 0.00 C ATOM 1577 C SER A 105 9.019 -0.708 -7.278 1.00 0.00 C ATOM 1578 O SER A 105 9.519 0.381 -6.961 1.00 0.00 O ATOM 1579 CB SER A 105 8.950 -0.992 -9.803 1.00 0.00 C ATOM 1580 OG SER A 105 9.475 -1.665 -10.938 1.00 0.00 O ATOM 0 H SER A 105 8.765 -3.369 -9.083 1.00 0.00 H new ATOM 0 HA SER A 105 10.655 -1.352 -8.513 1.00 0.00 H new ATOM 0 HB2 SER A 105 7.869 -1.128 -9.768 1.00 0.00 H new ATOM 0 HB3 SER A 105 9.134 0.078 -9.898 1.00 0.00 H new ATOM 0 HG SER A 105 8.743 -1.902 -11.545 1.00 0.00 H new ATOM 1586 N ALA A 106 7.979 -1.268 -6.618 1.00 0.00 N ATOM 1587 CA ALA A 106 7.371 -0.688 -5.392 1.00 0.00 C ATOM 1588 C ALA A 106 8.374 -0.600 -4.215 1.00 0.00 C ATOM 1589 O ALA A 106 8.318 0.345 -3.428 1.00 0.00 O ATOM 1590 CB ALA A 106 6.134 -1.503 -4.975 1.00 0.00 C ATOM 0 H ALA A 106 7.535 -2.136 -6.919 1.00 0.00 H new ATOM 0 HA ALA A 106 7.072 0.332 -5.635 1.00 0.00 H new ATOM 0 HB1 ALA A 106 5.698 -1.068 -4.076 1.00 0.00 H new ATOM 0 HB2 ALA A 106 5.399 -1.486 -5.780 1.00 0.00 H new ATOM 0 HB3 ALA A 106 6.428 -2.533 -4.774 1.00 0.00 H new ATOM 1596 N LEU A 107 9.318 -1.567 -4.146 1.00 0.00 N ATOM 1597 CA LEU A 107 10.311 -1.729 -3.022 1.00 0.00 C ATOM 1598 C LEU A 107 11.294 -0.533 -2.850 1.00 0.00 C ATOM 1599 O LEU A 107 12.162 -0.577 -1.976 1.00 0.00 O ATOM 1600 CB LEU A 107 11.123 -3.057 -3.211 1.00 0.00 C ATOM 1601 CG LEU A 107 10.450 -4.382 -2.714 1.00 0.00 C ATOM 1602 CD1 LEU A 107 9.052 -4.597 -3.324 1.00 0.00 C ATOM 1603 CD2 LEU A 107 11.368 -5.603 -2.983 1.00 0.00 C ATOM 0 H LEU A 107 9.425 -2.274 -4.873 1.00 0.00 H new ATOM 0 HA LEU A 107 9.717 -1.763 -2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 107 11.347 -3.169 -4.272 1.00 0.00 H new ATOM 0 HB3 LEU A 107 12.076 -2.947 -2.694 1.00 0.00 H new ATOM 0 HG LEU A 107 10.312 -4.283 -1.637 1.00 0.00 H new ATOM 0 HD11 LEU A 107 8.630 -5.529 -2.947 1.00 0.00 H new ATOM 0 HD12 LEU A 107 8.403 -3.766 -3.047 1.00 0.00 H new ATOM 0 HD13 LEU A 107 9.133 -4.648 -4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 107 10.879 -6.511 -2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 107 11.558 -5.687 -4.053 1.00 0.00 H new ATOM 0 HD23 LEU A 107 12.313 -5.471 -2.456 1.00 0.00 H new ATOM 1615 N ARG A 108 11.153 0.520 -3.663 1.00 0.00 N ATOM 1616 CA ARG A 108 11.989 1.742 -3.569 1.00 0.00 C ATOM 1617 C ARG A 108 11.264 2.821 -2.740 1.00 0.00 C ATOM 1618 O ARG A 108 11.890 3.671 -2.102 1.00 0.00 O ATOM 1619 CB ARG A 108 12.295 2.278 -4.991 1.00 0.00 C ATOM 1620 CG ARG A 108 13.016 1.271 -5.916 1.00 0.00 C ATOM 1621 CD ARG A 108 13.371 1.881 -7.282 1.00 0.00 C ATOM 1622 NE ARG A 108 14.234 3.069 -7.145 1.00 0.00 N ATOM 1623 CZ ARG A 108 14.751 3.759 -8.138 1.00 0.00 C ATOM 1624 NH1 ARG A 108 14.565 3.409 -9.379 1.00 0.00 N ATOM 1625 NH2 ARG A 108 15.471 4.796 -7.880 1.00 0.00 N ATOM 0 H ARG A 108 10.458 0.558 -4.408 1.00 0.00 H new ATOM 0 HA ARG A 108 12.927 1.493 -3.072 1.00 0.00 H new ATOM 0 HB2 ARG A 108 11.359 2.578 -5.462 1.00 0.00 H new ATOM 0 HB3 ARG A 108 12.909 3.175 -4.903 1.00 0.00 H new ATOM 0 HG2 ARG A 108 13.927 0.922 -5.429 1.00 0.00 H new ATOM 0 HG3 ARG A 108 12.380 0.399 -6.065 1.00 0.00 H new ATOM 0 HD2 ARG A 108 13.876 1.133 -7.893 1.00 0.00 H new ATOM 0 HD3 ARG A 108 12.456 2.155 -7.806 1.00 0.00 H new ATOM 0 HE ARG A 108 14.448 3.383 -6.198 1.00 0.00 H new ATOM 0 HH11 ARG A 108 14.008 2.583 -9.598 1.00 0.00 H new ATOM 0 HH12 ARG A 108 14.977 3.961 -10.132 1.00 0.00 H new ATOM 0 HH21 ARG A 108 15.635 5.075 -6.913 1.00 0.00 H new ATOM 0 HH22 ARG A 108 15.877 5.338 -8.643 1.00 0.00 H new ATOM 1639 N TYR A 109 9.926 2.760 -2.788 1.00 0.00 N ATOM 1640 CA TYR A 109 9.009 3.704 -2.123 1.00 0.00 C ATOM 1641 C TYR A 109 8.540 3.097 -0.790 1.00 0.00 C ATOM 1642 O TYR A 109 8.491 3.783 0.231 1.00 0.00 O ATOM 1643 CB TYR A 109 7.820 3.994 -3.078 1.00 0.00 C ATOM 1644 CG TYR A 109 8.280 4.502 -4.460 1.00 0.00 C ATOM 1645 CD1 TYR A 109 8.727 3.613 -5.450 1.00 0.00 C ATOM 1646 CD2 TYR A 109 8.318 5.868 -4.753 1.00 0.00 C ATOM 1647 CE1 TYR A 109 9.197 4.068 -6.664 1.00 0.00 C ATOM 1648 CE2 TYR A 109 8.775 6.324 -5.973 1.00 0.00 C ATOM 1649 CZ TYR A 109 9.220 5.422 -6.921 1.00 0.00 C ATOM 1650 OH TYR A 109 9.698 5.880 -8.129 1.00 0.00 O ATOM 0 H TYR A 109 9.434 2.031 -3.306 1.00 0.00 H new ATOM 0 HA TYR A 109 9.508 4.647 -1.901 1.00 0.00 H new ATOM 0 HB2 TYR A 109 7.232 3.085 -3.206 1.00 0.00 H new ATOM 0 HB3 TYR A 109 7.165 4.736 -2.622 1.00 0.00 H new ATOM 0 HD1 TYR A 109 8.702 2.551 -5.257 1.00 0.00 H new ATOM 0 HD2 TYR A 109 7.984 6.579 -4.012 1.00 0.00 H new ATOM 0 HE1 TYR A 109 9.545 3.368 -7.409 1.00 0.00 H new ATOM 0 HE2 TYR A 109 8.785 7.383 -6.186 1.00 0.00 H new ATOM 0 HH TYR A 109 9.645 6.858 -8.152 1.00 0.00 H new ATOM 1660 N VAL A 110 8.193 1.792 -0.830 1.00 0.00 N ATOM 1661 CA VAL A 110 8.052 0.954 0.380 1.00 0.00 C ATOM 1662 C VAL A 110 9.373 0.210 0.685 1.00 0.00 C ATOM 1663 O VAL A 110 10.433 0.491 0.112 1.00 0.00 O ATOM 1664 CB VAL A 110 6.909 -0.141 0.253 1.00 0.00 C ATOM 1665 CG1 VAL A 110 5.526 0.452 0.060 1.00 0.00 C ATOM 1666 CG2 VAL A 110 7.201 -1.135 -0.872 1.00 0.00 C ATOM 0 H VAL A 110 8.004 1.292 -1.699 1.00 0.00 H new ATOM 0 HA VAL A 110 7.789 1.644 1.182 1.00 0.00 H new ATOM 0 HB VAL A 110 6.910 -0.666 1.208 1.00 0.00 H new ATOM 0 HG11 VAL A 110 4.794 -0.351 -0.019 1.00 0.00 H new ATOM 0 HG12 VAL A 110 5.279 1.085 0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 110 5.510 1.049 -0.852 1.00 0.00 H new ATOM 0 HG21 VAL A 110 6.397 -1.868 -0.927 1.00 0.00 H new ATOM 0 HG22 VAL A 110 7.272 -0.601 -1.820 1.00 0.00 H new ATOM 0 HG23 VAL A 110 8.143 -1.645 -0.672 1.00 0.00 H new ATOM 1676 N SER A 111 9.283 -0.703 1.645 1.00 0.00 N ATOM 1677 CA SER A 111 10.186 -1.847 1.774 1.00 0.00 C ATOM 1678 C SER A 111 9.376 -3.135 1.567 1.00 0.00 C ATOM 1679 O SER A 111 8.151 -3.149 1.766 1.00 0.00 O ATOM 1680 CB SER A 111 10.841 -1.835 3.161 1.00 0.00 C ATOM 1681 OG SER A 111 11.708 -2.947 3.357 1.00 0.00 O ATOM 0 H SER A 111 8.567 -0.671 2.371 1.00 0.00 H new ATOM 0 HA SER A 111 10.976 -1.793 1.024 1.00 0.00 H new ATOM 0 HB2 SER A 111 11.405 -0.911 3.286 1.00 0.00 H new ATOM 0 HB3 SER A 111 10.066 -1.842 3.927 1.00 0.00 H new ATOM 0 HG SER A 111 12.105 -2.899 4.252 1.00 0.00 H new ATOM 1687 N LEU A 112 10.055 -4.197 1.127 1.00 0.00 N ATOM 1688 CA LEU A 112 9.491 -5.562 1.058 1.00 0.00 C ATOM 1689 C LEU A 112 8.798 -5.960 2.390 1.00 0.00 C ATOM 1690 O LEU A 112 7.758 -6.615 2.385 1.00 0.00 O ATOM 1691 CB LEU A 112 10.636 -6.550 0.664 1.00 0.00 C ATOM 1692 CG LEU A 112 10.366 -8.106 0.786 1.00 0.00 C ATOM 1693 CD1 LEU A 112 11.080 -8.897 -0.334 1.00 0.00 C ATOM 1694 CD2 LEU A 112 10.797 -8.647 2.180 1.00 0.00 C ATOM 0 H LEU A 112 11.021 -4.141 0.804 1.00 0.00 H new ATOM 0 HA LEU A 112 8.712 -5.603 0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 112 10.913 -6.342 -0.369 1.00 0.00 H new ATOM 0 HB3 LEU A 112 11.504 -6.315 1.280 1.00 0.00 H new ATOM 0 HG LEU A 112 9.292 -8.251 0.675 1.00 0.00 H new ATOM 0 HD11 LEU A 112 10.872 -9.961 -0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 112 10.717 -8.560 -1.305 1.00 0.00 H new ATOM 0 HD13 LEU A 112 12.155 -8.729 -0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 112 10.599 -9.718 2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 112 11.862 -8.468 2.326 1.00 0.00 H new ATOM 0 HD23 LEU A 112 10.232 -8.135 2.959 1.00 0.00 H new ATOM 1706 N ALA A 113 9.377 -5.506 3.518 1.00 0.00 N ATOM 1707 CA ALA A 113 8.888 -5.817 4.882 1.00 0.00 C ATOM 1708 C ALA A 113 7.437 -5.321 5.146 1.00 0.00 C ATOM 1709 O ALA A 113 6.687 -5.988 5.859 1.00 0.00 O ATOM 1710 CB ALA A 113 9.855 -5.234 5.916 1.00 0.00 C ATOM 0 H ALA A 113 10.204 -4.908 3.512 1.00 0.00 H new ATOM 0 HA ALA A 113 8.853 -6.903 4.972 1.00 0.00 H new ATOM 0 HB1 ALA A 113 9.496 -5.462 6.919 1.00 0.00 H new ATOM 0 HB2 ALA A 113 10.844 -5.671 5.776 1.00 0.00 H new ATOM 0 HB3 ALA A 113 9.915 -4.153 5.789 1.00 0.00 H new ATOM 1716 N ASP A 114 7.049 -4.161 4.559 1.00 0.00 N ATOM 1717 CA ASP A 114 5.677 -3.608 4.703 1.00 0.00 C ATOM 1718 C ASP A 114 4.646 -4.539 4.028 1.00 0.00 C ATOM 1719 O ASP A 114 3.573 -4.824 4.582 1.00 0.00 O ATOM 1720 CB ASP A 114 5.605 -2.192 4.077 1.00 0.00 C ATOM 1721 CG ASP A 114 6.641 -1.232 4.675 1.00 0.00 C ATOM 1722 OD1 ASP A 114 7.816 -1.303 4.277 1.00 0.00 O ATOM 1723 OD2 ASP A 114 6.293 -0.421 5.548 1.00 0.00 O ATOM 0 H ASP A 114 7.666 -3.590 3.982 1.00 0.00 H new ATOM 0 HA ASP A 114 5.440 -3.539 5.765 1.00 0.00 H new ATOM 0 HB2 ASP A 114 5.761 -2.266 3.001 1.00 0.00 H new ATOM 0 HB3 ASP A 114 4.606 -1.782 4.227 1.00 0.00 H new ATOM 1728 N LEU A 115 5.033 -5.026 2.832 1.00 0.00 N ATOM 1729 CA LEU A 115 4.201 -5.911 1.995 1.00 0.00 C ATOM 1730 C LEU A 115 3.993 -7.282 2.683 1.00 0.00 C ATOM 1731 O LEU A 115 2.867 -7.735 2.867 1.00 0.00 O ATOM 1732 CB LEU A 115 4.853 -6.139 0.589 1.00 0.00 C ATOM 1733 CG LEU A 115 5.558 -4.923 -0.106 1.00 0.00 C ATOM 1734 CD1 LEU A 115 5.922 -5.244 -1.564 1.00 0.00 C ATOM 1735 CD2 LEU A 115 4.720 -3.650 -0.038 1.00 0.00 C ATOM 0 H LEU A 115 5.940 -4.814 2.417 1.00 0.00 H new ATOM 0 HA LEU A 115 3.237 -5.419 1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 115 5.588 -6.938 0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 115 4.076 -6.502 -0.084 1.00 0.00 H new ATOM 0 HG LEU A 115 6.478 -4.742 0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 115 6.409 -4.380 -2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 115 6.600 -6.097 -1.590 1.00 0.00 H new ATOM 0 HD13 LEU A 115 5.016 -5.483 -2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 115 5.252 -2.837 -0.533 1.00 0.00 H new ATOM 0 HD22 LEU A 115 3.765 -3.816 -0.537 1.00 0.00 H new ATOM 0 HD23 LEU A 115 4.543 -3.386 1.005 1.00 0.00 H new ATOM 1747 N GLN A 116 5.121 -7.904 3.083 1.00 0.00 N ATOM 1748 CA GLN A 116 5.161 -9.274 3.647 1.00 0.00 C ATOM 1749 C GLN A 116 4.542 -9.350 5.058 1.00 0.00 C ATOM 1750 O GLN A 116 4.105 -10.415 5.501 1.00 0.00 O ATOM 1751 CB GLN A 116 6.619 -9.786 3.679 1.00 0.00 C ATOM 1752 CG GLN A 116 7.355 -9.751 2.304 1.00 0.00 C ATOM 1753 CD GLN A 116 7.966 -11.079 1.830 1.00 0.00 C ATOM 1754 OE1 GLN A 116 8.285 -11.976 2.741 1.00 0.00 O flip ATOM 1755 NE2 GLN A 116 8.129 -11.302 0.636 1.00 0.00 N flip ATOM 0 H GLN A 116 6.041 -7.467 3.024 1.00 0.00 H new ATOM 0 HA GLN A 116 4.559 -9.910 2.998 1.00 0.00 H new ATOM 0 HB2 GLN A 116 7.184 -9.187 4.393 1.00 0.00 H new ATOM 0 HB3 GLN A 116 6.621 -10.811 4.050 1.00 0.00 H new ATOM 0 HG2 GLN A 116 6.650 -9.408 1.546 1.00 0.00 H new ATOM 0 HG3 GLN A 116 8.150 -9.008 2.359 1.00 0.00 H new ATOM 0 HE21 GLN A 116 7.876 -10.595 -0.054 1.00 0.00 H new ATOM 0 HE22 GLN A 116 8.518 -12.195 0.332 1.00 0.00 H new ATOM 1764 N ALA A 117 4.550 -8.214 5.765 1.00 0.00 N ATOM 1765 CA ALA A 117 3.827 -8.062 7.049 1.00 0.00 C ATOM 1766 C ALA A 117 2.293 -8.271 6.895 1.00 0.00 C ATOM 1767 O ALA A 117 1.615 -8.632 7.861 1.00 0.00 O ATOM 1768 CB ALA A 117 4.117 -6.680 7.644 1.00 0.00 C ATOM 0 H ALA A 117 5.052 -7.375 5.473 1.00 0.00 H new ATOM 0 HA ALA A 117 4.188 -8.839 7.723 1.00 0.00 H new ATOM 0 HB1 ALA A 117 3.584 -6.571 8.588 1.00 0.00 H new ATOM 0 HB2 ALA A 117 5.188 -6.576 7.818 1.00 0.00 H new ATOM 0 HB3 ALA A 117 3.786 -5.908 6.949 1.00 0.00 H new ATOM 1774 N HIS A 118 1.753 -8.013 5.680 1.00 0.00 N ATOM 1775 CA HIS A 118 0.294 -8.119 5.381 1.00 0.00 C ATOM 1776 C HIS A 118 0.021 -8.905 4.075 1.00 0.00 C ATOM 1777 O HIS A 118 -1.025 -8.722 3.432 1.00 0.00 O ATOM 1778 CB HIS A 118 -0.322 -6.695 5.332 1.00 0.00 C ATOM 1779 CG HIS A 118 -0.265 -6.011 6.663 1.00 0.00 C ATOM 1780 ND1 HIS A 118 0.865 -5.382 7.136 1.00 0.00 N ATOM 1781 CD2 HIS A 118 -1.173 -5.941 7.661 1.00 0.00 C ATOM 1782 CE1 HIS A 118 0.654 -4.974 8.367 1.00 0.00 C ATOM 1783 NE2 HIS A 118 -0.574 -5.296 8.708 1.00 0.00 N ATOM 0 H HIS A 118 2.311 -7.725 4.876 1.00 0.00 H new ATOM 0 HA HIS A 118 -0.184 -8.688 6.179 1.00 0.00 H new ATOM 0 HB2 HIS A 118 0.210 -6.095 4.594 1.00 0.00 H new ATOM 0 HB3 HIS A 118 -1.359 -6.760 5.002 1.00 0.00 H new ATOM 0 HD2 HIS A 118 -2.183 -6.323 7.637 1.00 0.00 H new ATOM 0 HE1 HIS A 118 1.369 -4.461 8.993 1.00 0.00 H new ATOM 0 HE2 HIS A 118 -1.010 -5.097 9.608 1.00 0.00 H new ATOM 1792 N ALA A 119 0.958 -9.806 3.728 1.00 0.00 N ATOM 1793 CA ALA A 119 0.846 -10.716 2.562 1.00 0.00 C ATOM 1794 C ALA A 119 1.913 -11.827 2.643 1.00 0.00 C ATOM 1795 O ALA A 119 2.955 -11.648 3.270 1.00 0.00 O ATOM 1796 CB ALA A 119 1.001 -9.946 1.237 1.00 0.00 C ATOM 0 H ALA A 119 1.825 -9.928 4.251 1.00 0.00 H new ATOM 0 HA ALA A 119 -0.147 -11.166 2.587 1.00 0.00 H new ATOM 0 HB1 ALA A 119 0.914 -10.640 0.401 1.00 0.00 H new ATOM 0 HB2 ALA A 119 0.220 -9.189 1.163 1.00 0.00 H new ATOM 0 HB3 ALA A 119 1.978 -9.464 1.209 1.00 0.00 H new