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 20:sc= 0.139 USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 169:sc= -2.03 (180deg=-2.6) USER MOD Single : A 46 THR OG1 : rot 180:sc=-0.00581 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 180:sc= 0 USER MOD Single : A 81 CYS SG : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 GLN : amide:sc= -0.487 K(o=-0.49,f=-3.6!) USER MOD Single : A 93 MET CE :methyl 160:sc= -0.215 (180deg=-1.07) USER MOD Single : A 100 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 101 SER OG : rot -160:sc= 0 USER MOD Single : A 102 THR OG1 : rot 62:sc= 1.25 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 USER MOD Single : A 116 GLN :FLIP amide:sc= -0.18 F(o=-0.89,f=-0.18) USER MOD Single : A 118 HIS : no HD1:sc= 0 X(o=0,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 567 N THR A 40 7.147 0.868 -12.017 1.00 0.00 N ATOM 568 CA THR A 40 5.946 0.005 -12.078 1.00 0.00 C ATOM 569 C THR A 40 5.552 -0.487 -10.664 1.00 0.00 C ATOM 570 O THR A 40 6.233 -1.328 -10.070 1.00 0.00 O ATOM 571 CB THR A 40 6.179 -1.232 -13.014 1.00 0.00 C ATOM 572 OG1 THR A 40 6.731 -0.813 -14.274 1.00 0.00 O ATOM 573 CG2 THR A 40 4.875 -2.020 -13.264 1.00 0.00 C ATOM 0 HA THR A 40 5.135 0.606 -12.489 1.00 0.00 H new ATOM 0 HB THR A 40 6.883 -1.890 -12.504 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.140 0.072 -14.174 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.082 -2.868 -13.917 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.480 -2.381 -12.314 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.141 -1.368 -13.738 1.00 0.00 H new ATOM 581 N VAL A 41 4.468 0.088 -10.109 1.00 0.00 N ATOM 582 CA VAL A 41 3.903 -0.315 -8.801 1.00 0.00 C ATOM 583 C VAL A 41 2.401 -0.660 -8.944 1.00 0.00 C ATOM 584 O VAL A 41 1.599 0.178 -9.387 1.00 0.00 O ATOM 585 CB VAL A 41 4.064 0.817 -7.708 1.00 0.00 C ATOM 586 CG1 VAL A 41 3.414 0.385 -6.361 1.00 0.00 C ATOM 587 CG2 VAL A 41 5.556 1.213 -7.508 1.00 0.00 C ATOM 0 H VAL A 41 3.955 0.849 -10.555 1.00 0.00 H new ATOM 0 HA VAL A 41 4.462 -1.192 -8.474 1.00 0.00 H new ATOM 0 HB VAL A 41 3.539 1.701 -8.070 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.538 1.180 -5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.352 0.195 -6.514 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.897 -0.523 -5.999 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.627 1.993 -6.750 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.124 0.340 -7.185 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.963 1.583 -8.449 1.00 0.00 H new ATOM 597 N CYS A 42 2.030 -1.891 -8.556 1.00 0.00 N ATOM 598 CA CYS A 42 0.622 -2.304 -8.398 1.00 0.00 C ATOM 599 C CYS A 42 0.396 -2.764 -6.942 1.00 0.00 C ATOM 600 O CYS A 42 0.849 -3.836 -6.534 1.00 0.00 O ATOM 601 CB CYS A 42 0.273 -3.436 -9.395 1.00 0.00 C ATOM 602 SG CYS A 42 0.470 -2.972 -11.133 1.00 0.00 S ATOM 0 H CYS A 42 2.698 -2.631 -8.342 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.033 -1.460 -8.614 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.906 -4.298 -9.186 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.758 -3.749 -9.228 1.00 0.00 H new ATOM 0 HG CYS A 42 0.158 -3.982 -11.890 1.00 0.00 H new ATOM 608 N ALA A 43 -0.314 -1.934 -6.170 1.00 0.00 N ATOM 609 CA ALA A 43 -0.648 -2.199 -4.756 1.00 0.00 C ATOM 610 C ALA A 43 -2.116 -1.833 -4.523 1.00 0.00 C ATOM 611 O ALA A 43 -2.607 -0.856 -5.098 1.00 0.00 O ATOM 612 CB ALA A 43 0.274 -1.395 -3.820 1.00 0.00 C ATOM 0 H ALA A 43 -0.681 -1.045 -6.510 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.497 -3.255 -4.534 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.012 -1.604 -2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.311 -1.681 -3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.153 -0.330 -4.017 1.00 0.00 H new ATOM 618 N GLU A 44 -2.824 -2.604 -3.695 1.00 0.00 N ATOM 619 CA GLU A 44 -4.282 -2.444 -3.540 1.00 0.00 C ATOM 620 C GLU A 44 -4.640 -2.155 -2.074 1.00 0.00 C ATOM 621 O GLU A 44 -4.494 -3.020 -1.205 1.00 0.00 O ATOM 622 CB GLU A 44 -5.009 -3.715 -4.049 1.00 0.00 C ATOM 623 CG GLU A 44 -6.448 -3.482 -4.499 1.00 0.00 C ATOM 624 CD GLU A 44 -7.129 -4.778 -4.973 1.00 0.00 C ATOM 625 OE1 GLU A 44 -6.875 -5.212 -6.121 1.00 0.00 O ATOM 626 OE2 GLU A 44 -7.903 -5.376 -4.197 1.00 0.00 O ATOM 0 H GLU A 44 -2.419 -3.344 -3.121 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.611 -1.594 -4.138 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.444 -4.132 -4.882 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.006 -4.462 -3.256 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.019 -3.054 -3.675 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.460 -2.751 -5.308 1.00 0.00 H new ATOM 633 N MET A 45 -5.072 -0.920 -1.818 1.00 0.00 N ATOM 634 CA MET A 45 -5.489 -0.458 -0.483 1.00 0.00 C ATOM 635 C MET A 45 -7.002 -0.730 -0.301 1.00 0.00 C ATOM 636 O MET A 45 -7.790 -0.470 -1.227 1.00 0.00 O ATOM 637 CB MET A 45 -5.178 1.067 -0.348 1.00 0.00 C ATOM 638 CG MET A 45 -3.840 1.482 -0.992 1.00 0.00 C ATOM 639 SD MET A 45 -2.396 0.852 -0.123 1.00 0.00 S ATOM 640 CE MET A 45 -2.379 1.925 1.305 1.00 0.00 C ATOM 0 H MET A 45 -5.145 -0.200 -2.537 1.00 0.00 H new ATOM 0 HA MET A 45 -4.942 -0.995 0.292 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.986 1.636 -0.808 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.162 1.334 0.709 1.00 0.00 H new ATOM 0 HG2 MET A 45 -3.817 1.127 -2.022 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.786 2.570 -1.028 1.00 0.00 H new ATOM 0 HE1 MET A 45 -1.668 1.544 2.038 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.085 2.930 1.002 1.00 0.00 H new ATOM 0 HE3 MET A 45 -3.374 1.957 1.748 1.00 0.00 H new ATOM 650 N THR A 46 -7.411 -1.252 0.877 1.00 0.00 N ATOM 651 CA THR A 46 -8.851 -1.473 1.174 1.00 0.00 C ATOM 652 C THR A 46 -9.480 -0.161 1.653 1.00 0.00 C ATOM 653 O THR A 46 -8.768 0.738 2.135 1.00 0.00 O ATOM 654 CB THR A 46 -9.112 -2.595 2.245 1.00 0.00 C ATOM 655 OG1 THR A 46 -10.522 -2.894 2.319 1.00 0.00 O ATOM 656 CG2 THR A 46 -8.624 -2.204 3.652 1.00 0.00 C ATOM 0 H THR A 46 -6.779 -1.526 1.629 1.00 0.00 H new ATOM 0 HA THR A 46 -9.309 -1.814 0.246 1.00 0.00 H new ATOM 0 HB THR A 46 -8.545 -3.467 1.919 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.673 -3.595 2.987 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.831 -3.017 4.348 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.551 -2.014 3.625 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.144 -1.304 3.980 1.00 0.00 H new ATOM 664 N GLU A 47 -10.819 -0.081 1.562 1.00 0.00 N ATOM 665 CA GLU A 47 -11.579 1.160 1.823 1.00 0.00 C ATOM 666 C GLU A 47 -11.273 1.761 3.206 1.00 0.00 C ATOM 667 O GLU A 47 -11.254 2.967 3.342 1.00 0.00 O ATOM 668 CB GLU A 47 -13.103 0.920 1.660 1.00 0.00 C ATOM 669 CG GLU A 47 -13.941 2.214 1.615 1.00 0.00 C ATOM 670 CD GLU A 47 -15.446 1.961 1.434 1.00 0.00 C ATOM 671 OE1 GLU A 47 -15.882 1.702 0.291 1.00 0.00 O ATOM 672 OE2 GLU A 47 -16.200 2.020 2.430 1.00 0.00 O ATOM 0 H GLU A 47 -11.408 -0.874 1.306 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.254 1.887 1.079 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.275 0.356 0.744 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.453 0.301 2.486 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.782 2.773 2.537 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.585 2.841 0.797 1.00 0.00 H new ATOM 679 N GLU A 48 -10.975 0.900 4.192 1.00 0.00 N ATOM 680 CA GLU A 48 -10.757 1.309 5.601 1.00 0.00 C ATOM 681 C GLU A 48 -9.624 2.364 5.765 1.00 0.00 C ATOM 682 O GLU A 48 -9.740 3.273 6.591 1.00 0.00 O ATOM 683 CB GLU A 48 -10.470 0.064 6.472 1.00 0.00 C ATOM 684 CG GLU A 48 -11.518 -1.065 6.335 1.00 0.00 C ATOM 685 CD GLU A 48 -12.968 -0.594 6.591 1.00 0.00 C ATOM 686 OE1 GLU A 48 -13.362 -0.464 7.770 1.00 0.00 O ATOM 687 OE2 GLU A 48 -13.712 -0.339 5.615 1.00 0.00 O ATOM 0 H GLU A 48 -10.877 -0.104 4.041 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.674 1.792 5.938 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -9.490 -0.332 6.207 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -10.418 0.370 7.517 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.454 -1.490 5.333 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -11.274 -1.863 7.036 1.00 0.00 H new ATOM 694 N PHE A 49 -8.535 2.241 4.971 1.00 0.00 N ATOM 695 CA PHE A 49 -7.443 3.248 4.975 1.00 0.00 C ATOM 696 C PHE A 49 -7.850 4.533 4.209 1.00 0.00 C ATOM 697 O PHE A 49 -7.506 5.637 4.630 1.00 0.00 O ATOM 698 CB PHE A 49 -6.117 2.673 4.402 1.00 0.00 C ATOM 699 CG PHE A 49 -5.014 3.734 4.277 1.00 0.00 C ATOM 700 CD1 PHE A 49 -4.495 4.363 5.415 1.00 0.00 C ATOM 701 CD2 PHE A 49 -4.557 4.164 3.026 1.00 0.00 C ATOM 702 CE1 PHE A 49 -3.549 5.368 5.307 1.00 0.00 C ATOM 703 CE2 PHE A 49 -3.617 5.177 2.920 1.00 0.00 C ATOM 704 CZ PHE A 49 -3.114 5.778 4.060 1.00 0.00 C ATOM 0 H PHE A 49 -8.388 1.465 4.326 1.00 0.00 H new ATOM 0 HA PHE A 49 -7.268 3.512 6.018 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.768 1.866 5.046 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.309 2.237 3.421 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.838 4.059 6.393 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -4.942 3.700 2.130 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -3.151 5.832 6.197 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -3.277 5.498 1.946 1.00 0.00 H new ATOM 0 HZ PHE A 49 -2.382 6.567 3.976 1.00 0.00 H new ATOM 714 N LEU A 50 -8.555 4.384 3.074 1.00 0.00 N ATOM 715 CA LEU A 50 -9.018 5.545 2.264 1.00 0.00 C ATOM 716 C LEU A 50 -10.117 6.349 3.027 1.00 0.00 C ATOM 717 O LEU A 50 -10.302 7.548 2.797 1.00 0.00 O ATOM 718 CB LEU A 50 -9.497 5.096 0.845 1.00 0.00 C ATOM 719 CG LEU A 50 -8.404 4.535 -0.129 1.00 0.00 C ATOM 720 CD1 LEU A 50 -7.969 3.118 0.255 1.00 0.00 C ATOM 721 CD2 LEU A 50 -8.878 4.588 -1.604 1.00 0.00 C ATOM 0 H LEU A 50 -8.821 3.477 2.690 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.170 6.213 2.112 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -10.263 4.331 0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.975 5.949 0.363 1.00 0.00 H new ATOM 0 HG LEU A 50 -7.532 5.182 -0.033 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.211 2.768 -0.446 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.555 3.125 1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -8.830 2.451 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -8.096 4.192 -2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.782 3.989 -1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -9.090 5.621 -1.881 1.00 0.00 H new ATOM 733 N LEU A 51 -10.823 5.655 3.946 1.00 0.00 N ATOM 734 CA LEU A 51 -11.759 6.262 4.915 1.00 0.00 C ATOM 735 C LEU A 51 -10.966 6.969 6.038 1.00 0.00 C ATOM 736 O LEU A 51 -11.278 8.090 6.404 1.00 0.00 O ATOM 737 CB LEU A 51 -12.703 5.183 5.514 1.00 0.00 C ATOM 738 CG LEU A 51 -13.724 4.529 4.532 1.00 0.00 C ATOM 739 CD1 LEU A 51 -14.527 3.403 5.226 1.00 0.00 C ATOM 740 CD2 LEU A 51 -14.660 5.586 3.902 1.00 0.00 C ATOM 0 H LEU A 51 -10.757 4.641 4.036 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.372 6.999 4.396 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -12.088 4.392 5.944 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -13.260 5.635 6.335 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.155 4.075 3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -15.230 2.967 4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -13.842 2.632 5.579 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -15.075 3.816 6.073 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -15.358 5.096 3.224 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -15.216 6.095 4.689 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.067 6.314 3.348 1.00 0.00 H new ATOM 752 N PHE A 52 -9.917 6.305 6.565 1.00 0.00 N ATOM 753 CA PHE A 52 -8.989 6.915 7.560 1.00 0.00 C ATOM 754 C PHE A 52 -8.369 8.226 7.011 1.00 0.00 C ATOM 755 O PHE A 52 -8.238 9.211 7.732 1.00 0.00 O ATOM 756 CB PHE A 52 -7.867 5.902 7.942 1.00 0.00 C ATOM 757 CG PHE A 52 -6.739 6.495 8.796 1.00 0.00 C ATOM 758 CD1 PHE A 52 -6.956 6.826 10.136 1.00 0.00 C ATOM 759 CD2 PHE A 52 -5.468 6.736 8.256 1.00 0.00 C ATOM 760 CE1 PHE A 52 -5.946 7.373 10.905 1.00 0.00 C ATOM 761 CE2 PHE A 52 -4.460 7.283 9.030 1.00 0.00 C ATOM 762 CZ PHE A 52 -4.700 7.601 10.353 1.00 0.00 C ATOM 0 H PHE A 52 -9.684 5.342 6.322 1.00 0.00 H new ATOM 0 HA PHE A 52 -9.562 7.161 8.454 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -8.316 5.069 8.483 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -7.437 5.493 7.028 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -7.926 6.652 10.577 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.273 6.491 7.222 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.131 7.623 11.939 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.485 7.461 8.600 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.913 8.028 10.956 1.00 0.00 H new ATOM 772 N SER A 53 -8.029 8.215 5.714 1.00 0.00 N ATOM 773 CA SER A 53 -7.365 9.344 5.030 1.00 0.00 C ATOM 774 C SER A 53 -8.281 10.588 4.948 1.00 0.00 C ATOM 775 O SER A 53 -7.831 11.718 5.170 1.00 0.00 O ATOM 776 CB SER A 53 -6.920 8.902 3.619 1.00 0.00 C ATOM 777 OG SER A 53 -6.198 9.919 2.945 1.00 0.00 O ATOM 0 H SER A 53 -8.207 7.418 5.102 1.00 0.00 H new ATOM 0 HA SER A 53 -6.491 9.630 5.615 1.00 0.00 H new ATOM 0 HB2 SER A 53 -6.300 8.009 3.698 1.00 0.00 H new ATOM 0 HB3 SER A 53 -7.797 8.630 3.031 1.00 0.00 H new ATOM 0 HG SER A 53 -5.934 9.599 2.057 1.00 0.00 H new ATOM 1109 N ALA A 74 -10.978 2.514 -3.646 1.00 0.00 N ATOM 1110 CA ALA A 74 -10.675 1.261 -2.935 1.00 0.00 C ATOM 1111 C ALA A 74 -10.889 0.009 -3.828 1.00 0.00 C ATOM 1112 O ALA A 74 -11.969 -0.182 -4.400 1.00 0.00 O ATOM 1113 CB ALA A 74 -11.533 1.190 -1.674 1.00 0.00 C ATOM 0 HA ALA A 74 -9.619 1.263 -2.664 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -11.317 0.265 -1.139 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -11.308 2.042 -1.032 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -12.587 1.212 -1.950 1.00 0.00 H new ATOM 1119 N GLY A 75 -9.838 -0.827 -3.932 1.00 0.00 N ATOM 1120 CA GLY A 75 -9.854 -2.036 -4.774 1.00 0.00 C ATOM 1121 C GLY A 75 -9.160 -1.880 -6.137 1.00 0.00 C ATOM 1122 O GLY A 75 -9.145 -2.830 -6.931 1.00 0.00 O ATOM 0 H GLY A 75 -8.958 -0.683 -3.436 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.374 -2.848 -4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -10.890 -2.332 -4.941 1.00 0.00 H new ATOM 1126 N ASP A 76 -8.571 -0.697 -6.416 1.00 0.00 N ATOM 1127 CA ASP A 76 -7.756 -0.481 -7.635 1.00 0.00 C ATOM 1128 C ASP A 76 -6.238 -0.643 -7.351 1.00 0.00 C ATOM 1129 O ASP A 76 -5.626 0.188 -6.665 1.00 0.00 O ATOM 1130 CB ASP A 76 -8.029 0.921 -8.237 1.00 0.00 C ATOM 1131 CG ASP A 76 -9.446 1.126 -8.795 1.00 0.00 C ATOM 1132 OD1 ASP A 76 -10.108 0.137 -9.187 1.00 0.00 O ATOM 1133 OD2 ASP A 76 -9.886 2.291 -8.900 1.00 0.00 O ATOM 0 H ASP A 76 -8.644 0.124 -5.815 1.00 0.00 H new ATOM 0 HA ASP A 76 -8.050 -1.245 -8.355 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -7.846 1.671 -7.468 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -7.311 1.102 -9.037 1.00 0.00 H new ATOM 1138 N ARG A 77 -5.638 -1.735 -7.866 1.00 0.00 N ATOM 1139 CA ARG A 77 -4.163 -1.901 -7.899 1.00 0.00 C ATOM 1140 C ARG A 77 -3.607 -1.336 -9.238 1.00 0.00 C ATOM 1141 O ARG A 77 -3.440 -2.049 -10.231 1.00 0.00 O ATOM 1142 CB ARG A 77 -3.801 -3.402 -7.682 1.00 0.00 C ATOM 1143 CG ARG A 77 -4.495 -4.380 -8.660 1.00 0.00 C ATOM 1144 CD ARG A 77 -4.236 -5.853 -8.326 1.00 0.00 C ATOM 1145 NE ARG A 77 -4.757 -6.757 -9.367 1.00 0.00 N ATOM 1146 CZ ARG A 77 -5.902 -7.406 -9.320 1.00 0.00 C ATOM 1147 NH1 ARG A 77 -6.738 -7.255 -8.332 1.00 0.00 N ATOM 1148 NH2 ARG A 77 -6.217 -8.190 -10.298 1.00 0.00 N ATOM 0 H ARG A 77 -6.151 -2.520 -8.267 1.00 0.00 H new ATOM 0 HA ARG A 77 -3.696 -1.337 -7.091 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -2.721 -3.519 -7.777 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.064 -3.682 -6.662 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.569 -4.195 -8.648 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -4.148 -4.177 -9.673 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -3.164 -6.015 -8.209 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -4.701 -6.095 -7.370 1.00 0.00 H new ATOM 0 HE ARG A 77 -4.180 -6.892 -10.197 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -6.513 -6.620 -7.566 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -7.617 -7.772 -8.324 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -5.583 -8.298 -11.089 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -7.100 -8.701 -10.278 1.00 0.00 H new ATOM 1162 N TRP A 78 -3.307 -0.031 -9.242 1.00 0.00 N ATOM 1163 CA TRP A 78 -3.036 0.723 -10.490 1.00 0.00 C ATOM 1164 C TRP A 78 -2.408 2.086 -10.146 1.00 0.00 C ATOM 1165 O TRP A 78 -3.032 2.874 -9.446 1.00 0.00 O ATOM 1166 CB TRP A 78 -4.394 0.908 -11.238 1.00 0.00 C ATOM 1167 CG TRP A 78 -4.340 1.572 -12.600 1.00 0.00 C ATOM 1168 CD1 TRP A 78 -4.032 0.978 -13.797 1.00 0.00 C ATOM 1169 CD2 TRP A 78 -4.653 2.945 -12.911 1.00 0.00 C ATOM 1170 NE1 TRP A 78 -4.130 1.893 -14.813 1.00 0.00 N ATOM 1171 CE2 TRP A 78 -4.505 3.105 -14.293 1.00 0.00 C ATOM 1172 CE3 TRP A 78 -5.038 4.053 -12.147 1.00 0.00 C ATOM 1173 CZ2 TRP A 78 -4.732 4.320 -14.931 1.00 0.00 C ATOM 1174 CZ3 TRP A 78 -5.261 5.263 -12.781 1.00 0.00 C ATOM 1175 CH2 TRP A 78 -5.107 5.387 -14.164 1.00 0.00 C ATOM 0 H TRP A 78 -3.244 0.534 -8.395 1.00 0.00 H new ATOM 0 HA TRP A 78 -2.335 0.184 -11.127 1.00 0.00 H new ATOM 0 HB2 TRP A 78 -4.853 -0.074 -11.357 1.00 0.00 H new ATOM 0 HB3 TRP A 78 -5.056 1.494 -10.600 1.00 0.00 H new ATOM 0 HD1 TRP A 78 -3.753 -0.058 -13.921 1.00 0.00 H new ATOM 0 HE1 TRP A 78 -3.952 1.702 -15.799 1.00 0.00 H new ATOM 0 HE3 TRP A 78 -5.159 3.965 -11.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 -4.615 4.417 -16.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 -5.558 6.123 -12.199 1.00 0.00 H new ATOM 0 HH2 TRP A 78 -5.287 6.342 -14.635 1.00 0.00 H new ATOM 1186 N CYS A 79 -1.165 2.345 -10.615 1.00 0.00 N ATOM 1187 CA CYS A 79 -0.434 3.632 -10.384 1.00 0.00 C ATOM 1188 C CYS A 79 -0.409 4.083 -8.888 1.00 0.00 C ATOM 1189 O CYS A 79 -0.186 5.262 -8.607 1.00 0.00 O ATOM 1190 CB CYS A 79 -1.040 4.755 -11.272 1.00 0.00 C ATOM 1191 SG CYS A 79 -0.918 4.449 -13.045 1.00 0.00 S ATOM 0 H CYS A 79 -0.632 1.672 -11.166 1.00 0.00 H new ATOM 0 HA CYS A 79 0.604 3.449 -10.663 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -2.090 4.883 -11.009 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -0.537 5.694 -11.042 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.453 5.440 -13.694 1.00 0.00 H new ATOM 1197 N LEU A 80 -0.594 3.121 -7.948 1.00 0.00 N ATOM 1198 CA LEU A 80 -0.816 3.406 -6.501 1.00 0.00 C ATOM 1199 C LEU A 80 0.363 4.200 -5.874 1.00 0.00 C ATOM 1200 O LEU A 80 0.144 5.032 -4.976 1.00 0.00 O ATOM 1201 CB LEU A 80 -1.108 2.049 -5.735 1.00 0.00 C ATOM 1202 CG LEU A 80 -1.502 2.108 -4.204 1.00 0.00 C ATOM 1203 CD1 LEU A 80 -0.279 2.223 -3.250 1.00 0.00 C ATOM 1204 CD2 LEU A 80 -2.533 3.228 -3.954 1.00 0.00 C ATOM 0 H LEU A 80 -0.594 2.125 -8.169 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.688 4.052 -6.400 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -1.913 1.538 -6.264 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.221 1.422 -5.824 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.963 1.150 -3.962 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.625 2.259 -2.217 1.00 0.00 H new ATOM 0 HD12 LEU A 80 0.371 1.358 -3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 80 0.276 3.133 -3.478 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -2.793 3.254 -2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -2.106 4.187 -4.247 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.430 3.035 -4.543 1.00 0.00 H new ATOM 1216 N CYS A 81 1.584 3.966 -6.405 1.00 0.00 N ATOM 1217 CA CYS A 81 2.856 4.489 -5.856 1.00 0.00 C ATOM 1218 C CYS A 81 3.160 3.849 -4.486 1.00 0.00 C ATOM 1219 O CYS A 81 2.451 4.081 -3.503 1.00 0.00 O ATOM 1220 CB CYS A 81 2.903 6.032 -5.755 1.00 0.00 C ATOM 1221 SG CYS A 81 4.445 6.664 -5.032 1.00 0.00 S ATOM 0 H CYS A 81 1.716 3.398 -7.242 1.00 0.00 H new ATOM 0 HA CYS A 81 3.630 4.208 -6.570 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.777 6.457 -6.751 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.061 6.375 -5.153 1.00 0.00 H new ATOM 0 HG CYS A 81 4.402 7.962 -4.986 1.00 0.00 H new ATOM 1227 N ALA A 82 4.230 3.052 -4.444 1.00 0.00 N ATOM 1228 CA ALA A 82 4.593 2.223 -3.276 1.00 0.00 C ATOM 1229 C ALA A 82 4.822 3.049 -1.980 1.00 0.00 C ATOM 1230 O ALA A 82 4.583 2.558 -0.878 1.00 0.00 O ATOM 1231 CB ALA A 82 5.828 1.405 -3.628 1.00 0.00 C ATOM 0 H ALA A 82 4.880 2.958 -5.224 1.00 0.00 H new ATOM 0 HA ALA A 82 3.751 1.567 -3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 82 6.110 0.787 -2.776 1.00 0.00 H new ATOM 0 HB2 ALA A 82 5.609 0.766 -4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 82 6.650 2.076 -3.877 1.00 0.00 H new ATOM 1237 N SER A 83 5.269 4.308 -2.139 1.00 0.00 N ATOM 1238 CA SER A 83 5.479 5.253 -1.009 1.00 0.00 C ATOM 1239 C SER A 83 4.154 5.598 -0.270 1.00 0.00 C ATOM 1240 O SER A 83 4.156 5.826 0.942 1.00 0.00 O ATOM 1241 CB SER A 83 6.146 6.546 -1.529 1.00 0.00 C ATOM 1242 OG SER A 83 6.397 7.477 -0.487 1.00 0.00 O ATOM 0 H SER A 83 5.497 4.706 -3.050 1.00 0.00 H new ATOM 0 HA SER A 83 6.131 4.761 -0.287 1.00 0.00 H new ATOM 0 HB2 SER A 83 7.084 6.295 -2.023 1.00 0.00 H new ATOM 0 HB3 SER A 83 5.504 7.007 -2.279 1.00 0.00 H new ATOM 0 HG SER A 83 6.820 8.279 -0.859 1.00 0.00 H new ATOM 1248 N ARG A 84 3.035 5.642 -1.021 1.00 0.00 N ATOM 1249 CA ARG A 84 1.679 5.901 -0.465 1.00 0.00 C ATOM 1250 C ARG A 84 1.218 4.746 0.467 1.00 0.00 C ATOM 1251 O ARG A 84 0.646 4.987 1.541 1.00 0.00 O ATOM 1252 CB ARG A 84 0.665 6.097 -1.624 1.00 0.00 C ATOM 1253 CG ARG A 84 -0.788 6.400 -1.181 1.00 0.00 C ATOM 1254 CD ARG A 84 -1.752 6.589 -2.371 1.00 0.00 C ATOM 1255 NE ARG A 84 -1.385 7.734 -3.220 1.00 0.00 N ATOM 1256 CZ ARG A 84 -1.953 8.064 -4.365 1.00 0.00 C ATOM 1257 NH1 ARG A 84 -2.900 7.338 -4.893 1.00 0.00 N ATOM 1258 NH2 ARG A 84 -1.543 9.124 -4.990 1.00 0.00 N ATOM 0 H ARG A 84 3.039 5.500 -2.031 1.00 0.00 H new ATOM 0 HA ARG A 84 1.724 6.811 0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 84 1.013 6.913 -2.257 1.00 0.00 H new ATOM 0 HB3 ARG A 84 0.661 5.197 -2.239 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -1.149 5.585 -0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -0.795 7.301 -0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -1.760 5.682 -2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -2.765 6.731 -1.994 1.00 0.00 H new ATOM 0 HE ARG A 84 -0.622 8.327 -2.894 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -3.218 6.492 -4.420 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -3.322 7.616 -5.779 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -0.791 9.690 -4.596 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -1.972 9.392 -5.876 1.00 0.00 H new ATOM 1272 N TRP A 85 1.488 3.495 0.042 1.00 0.00 N ATOM 1273 CA TRP A 85 1.161 2.285 0.830 1.00 0.00 C ATOM 1274 C TRP A 85 2.060 2.189 2.093 1.00 0.00 C ATOM 1275 O TRP A 85 1.563 1.955 3.201 1.00 0.00 O ATOM 1276 CB TRP A 85 1.226 0.998 -0.082 1.00 0.00 C ATOM 1277 CG TRP A 85 1.788 -0.237 0.589 1.00 0.00 C ATOM 1278 CD1 TRP A 85 2.962 -0.843 0.286 1.00 0.00 C ATOM 1279 CD2 TRP A 85 1.237 -0.965 1.707 1.00 0.00 C ATOM 1280 NE1 TRP A 85 3.201 -1.871 1.157 1.00 0.00 N ATOM 1281 CE2 TRP A 85 2.150 -1.976 2.027 1.00 0.00 C ATOM 1282 CE3 TRP A 85 0.068 -0.856 2.464 1.00 0.00 C ATOM 1283 CZ2 TRP A 85 1.940 -2.865 3.078 1.00 0.00 C ATOM 1284 CZ3 TRP A 85 -0.137 -1.743 3.499 1.00 0.00 C ATOM 1285 CH2 TRP A 85 0.794 -2.737 3.801 1.00 0.00 C ATOM 0 H TRP A 85 1.936 3.294 -0.852 1.00 0.00 H new ATOM 0 HA TRP A 85 0.135 2.358 1.192 1.00 0.00 H new ATOM 0 HB2 TRP A 85 0.221 0.773 -0.438 1.00 0.00 H new ATOM 0 HB3 TRP A 85 1.832 1.224 -0.959 1.00 0.00 H new ATOM 0 HD1 TRP A 85 3.614 -0.556 -0.525 1.00 0.00 H new ATOM 0 HE1 TRP A 85 4.031 -2.465 1.158 1.00 0.00 H new ATOM 0 HE3 TRP A 85 -0.662 -0.091 2.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 85 2.664 -3.632 3.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 85 -1.038 -1.667 4.089 1.00 0.00 H new ATOM 0 HH2 TRP A 85 0.603 -3.415 4.620 1.00 0.00 H new ATOM 1296 N GLN A 86 3.378 2.343 1.897 1.00 0.00 N ATOM 1297 CA GLN A 86 4.383 2.334 2.992 1.00 0.00 C ATOM 1298 C GLN A 86 4.015 3.348 4.106 1.00 0.00 C ATOM 1299 O GLN A 86 4.073 3.033 5.299 1.00 0.00 O ATOM 1300 CB GLN A 86 5.778 2.639 2.380 1.00 0.00 C ATOM 1301 CG GLN A 86 6.966 2.772 3.368 1.00 0.00 C ATOM 1302 CD GLN A 86 7.166 1.581 4.308 1.00 0.00 C ATOM 1303 OE1 GLN A 86 7.896 0.656 4.001 1.00 0.00 O ATOM 1304 NE2 GLN A 86 6.537 1.602 5.466 1.00 0.00 N ATOM 0 H GLN A 86 3.788 2.479 0.973 1.00 0.00 H new ATOM 0 HA GLN A 86 4.401 1.352 3.465 1.00 0.00 H new ATOM 0 HB2 GLN A 86 6.016 1.848 1.668 1.00 0.00 H new ATOM 0 HB3 GLN A 86 5.704 3.567 1.813 1.00 0.00 H new ATOM 0 HG2 GLN A 86 7.881 2.919 2.794 1.00 0.00 H new ATOM 0 HG3 GLN A 86 6.819 3.669 3.970 1.00 0.00 H new ATOM 0 HE21 GLN A 86 5.930 2.387 5.703 1.00 0.00 H new ATOM 0 HE22 GLN A 86 6.657 0.833 6.126 1.00 0.00 H new ATOM 1313 N GLU A 87 3.559 4.537 3.686 1.00 0.00 N ATOM 1314 CA GLU A 87 3.154 5.620 4.607 1.00 0.00 C ATOM 1315 C GLU A 87 1.927 5.235 5.478 1.00 0.00 C ATOM 1316 O GLU A 87 1.757 5.766 6.575 1.00 0.00 O ATOM 1317 CB GLU A 87 2.903 6.926 3.812 1.00 0.00 C ATOM 1318 CG GLU A 87 2.702 8.185 4.678 1.00 0.00 C ATOM 1319 CD GLU A 87 2.691 9.479 3.853 1.00 0.00 C ATOM 1320 OE1 GLU A 87 3.775 10.044 3.601 1.00 0.00 O ATOM 1321 OE2 GLU A 87 1.605 9.923 3.433 1.00 0.00 O ATOM 0 H GLU A 87 3.459 4.779 2.700 1.00 0.00 H new ATOM 0 HA GLU A 87 3.975 5.787 5.304 1.00 0.00 H new ATOM 0 HB2 GLU A 87 3.747 7.094 3.143 1.00 0.00 H new ATOM 0 HB3 GLU A 87 2.021 6.789 3.186 1.00 0.00 H new ATOM 0 HG2 GLU A 87 1.762 8.099 5.223 1.00 0.00 H new ATOM 0 HG3 GLU A 87 3.498 8.240 5.421 1.00 0.00 H new ATOM 1328 N ALA A 88 1.097 4.287 4.996 1.00 0.00 N ATOM 1329 CA ALA A 88 -0.071 3.773 5.752 1.00 0.00 C ATOM 1330 C ALA A 88 0.370 2.955 6.988 1.00 0.00 C ATOM 1331 O ALA A 88 -0.240 3.050 8.055 1.00 0.00 O ATOM 1332 CB ALA A 88 -0.962 2.922 4.842 1.00 0.00 C ATOM 0 H ALA A 88 1.213 3.857 4.079 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.642 4.631 6.106 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.815 2.552 5.411 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.317 3.529 4.009 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.389 2.078 4.457 1.00 0.00 H new ATOM 1338 N PHE A 89 1.428 2.138 6.816 1.00 0.00 N ATOM 1339 CA PHE A 89 2.064 1.389 7.926 1.00 0.00 C ATOM 1340 C PHE A 89 2.708 2.363 8.939 1.00 0.00 C ATOM 1341 O PHE A 89 2.575 2.195 10.157 1.00 0.00 O ATOM 1342 CB PHE A 89 3.127 0.413 7.359 1.00 0.00 C ATOM 1343 CG PHE A 89 3.849 -0.453 8.406 1.00 0.00 C ATOM 1344 CD1 PHE A 89 3.307 -1.670 8.834 1.00 0.00 C ATOM 1345 CD2 PHE A 89 5.077 -0.056 8.953 1.00 0.00 C ATOM 1346 CE1 PHE A 89 3.962 -2.451 9.768 1.00 0.00 C ATOM 1347 CE2 PHE A 89 5.732 -0.842 9.887 1.00 0.00 C ATOM 1348 CZ PHE A 89 5.174 -2.039 10.292 1.00 0.00 C ATOM 0 H PHE A 89 1.867 1.977 5.909 1.00 0.00 H new ATOM 0 HA PHE A 89 1.299 0.814 8.448 1.00 0.00 H new ATOM 0 HB2 PHE A 89 2.643 -0.246 6.638 1.00 0.00 H new ATOM 0 HB3 PHE A 89 3.873 0.991 6.813 1.00 0.00 H new ATOM 0 HD1 PHE A 89 2.363 -2.004 8.429 1.00 0.00 H new ATOM 0 HD2 PHE A 89 5.520 0.878 8.641 1.00 0.00 H new ATOM 0 HE1 PHE A 89 3.526 -3.385 10.089 1.00 0.00 H new ATOM 0 HE2 PHE A 89 6.677 -0.519 10.298 1.00 0.00 H new ATOM 0 HZ PHE A 89 5.685 -2.654 11.018 1.00 0.00 H new ATOM 1358 N GLU A 90 3.401 3.382 8.402 1.00 0.00 N ATOM 1359 CA GLU A 90 4.075 4.437 9.199 1.00 0.00 C ATOM 1360 C GLU A 90 3.047 5.351 9.929 1.00 0.00 C ATOM 1361 O GLU A 90 3.369 5.992 10.932 1.00 0.00 O ATOM 1362 CB GLU A 90 4.998 5.274 8.268 1.00 0.00 C ATOM 1363 CG GLU A 90 6.032 4.437 7.477 1.00 0.00 C ATOM 1364 CD GLU A 90 6.878 5.262 6.480 1.00 0.00 C ATOM 1365 OE1 GLU A 90 6.303 6.041 5.692 1.00 0.00 O ATOM 1366 OE2 GLU A 90 8.119 5.147 6.486 1.00 0.00 O ATOM 0 H GLU A 90 3.514 3.503 7.395 1.00 0.00 H new ATOM 0 HA GLU A 90 4.678 3.958 9.971 1.00 0.00 H new ATOM 0 HB2 GLU A 90 4.378 5.826 7.562 1.00 0.00 H new ATOM 0 HB3 GLU A 90 5.529 6.012 8.870 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.700 3.943 8.182 1.00 0.00 H new ATOM 0 HG3 GLU A 90 5.508 3.653 6.931 1.00 0.00 H new ATOM 1373 N ALA A 91 1.805 5.390 9.400 1.00 0.00 N ATOM 1374 CA ALA A 91 0.654 6.083 10.036 1.00 0.00 C ATOM 1375 C ALA A 91 -0.029 5.208 11.130 1.00 0.00 C ATOM 1376 O ALA A 91 -0.964 5.667 11.802 1.00 0.00 O ATOM 1377 CB ALA A 91 -0.370 6.476 8.953 1.00 0.00 C ATOM 0 H ALA A 91 1.567 4.941 8.516 1.00 0.00 H new ATOM 0 HA ALA A 91 1.034 6.977 10.532 1.00 0.00 H new ATOM 0 HB1 ALA A 91 -1.215 6.984 9.418 1.00 0.00 H new ATOM 0 HB2 ALA A 91 0.102 7.143 8.231 1.00 0.00 H new ATOM 0 HB3 ALA A 91 -0.722 5.579 8.443 1.00 0.00 H new ATOM 1383 N GLY A 92 0.450 3.954 11.291 1.00 0.00 N ATOM 1384 CA GLY A 92 -0.114 3.000 12.260 1.00 0.00 C ATOM 1385 C GLY A 92 -1.429 2.369 11.792 1.00 0.00 C ATOM 1386 O GLY A 92 -2.370 2.208 12.577 1.00 0.00 O ATOM 0 H GLY A 92 1.233 3.581 10.755 1.00 0.00 H new ATOM 0 HA2 GLY A 92 0.614 2.210 12.448 1.00 0.00 H new ATOM 0 HA3 GLY A 92 -0.281 3.511 13.208 1.00 0.00 H new ATOM 1390 N MET A 93 -1.494 2.012 10.496 1.00 0.00 N ATOM 1391 CA MET A 93 -2.692 1.390 9.876 1.00 0.00 C ATOM 1392 C MET A 93 -2.305 0.118 9.082 1.00 0.00 C ATOM 1393 O MET A 93 -2.475 -1.001 9.581 1.00 0.00 O ATOM 1394 CB MET A 93 -3.421 2.416 8.947 1.00 0.00 C ATOM 1395 CG MET A 93 -3.995 3.667 9.651 1.00 0.00 C ATOM 1396 SD MET A 93 -5.733 3.505 10.156 1.00 0.00 S ATOM 1397 CE MET A 93 -5.697 2.297 11.483 1.00 0.00 C ATOM 0 H MET A 93 -0.721 2.144 9.844 1.00 0.00 H new ATOM 0 HA MET A 93 -3.375 1.097 10.673 1.00 0.00 H new ATOM 0 HB2 MET A 93 -2.721 2.743 8.178 1.00 0.00 H new ATOM 0 HB3 MET A 93 -4.236 1.902 8.438 1.00 0.00 H new ATOM 0 HG2 MET A 93 -3.391 3.884 10.532 1.00 0.00 H new ATOM 0 HG3 MET A 93 -3.901 4.522 8.982 1.00 0.00 H new ATOM 0 HE1 MET A 93 -6.604 2.387 12.082 1.00 0.00 H new ATOM 0 HE2 MET A 93 -5.639 1.294 11.060 1.00 0.00 H new ATOM 0 HE3 MET A 93 -4.826 2.476 12.114 1.00 0.00 H new ATOM 1407 N ALA A 94 -1.750 0.324 7.861 1.00 0.00 N ATOM 1408 CA ALA A 94 -1.398 -0.752 6.903 1.00 0.00 C ATOM 1409 C ALA A 94 -2.620 -1.639 6.520 1.00 0.00 C ATOM 1410 O ALA A 94 -2.964 -2.559 7.256 1.00 0.00 O ATOM 1411 CB ALA A 94 -0.226 -1.618 7.421 1.00 0.00 C ATOM 0 H ALA A 94 -1.532 1.257 7.510 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.071 -0.251 5.992 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.002 -2.395 6.692 1.00 0.00 H new ATOM 0 HB2 ALA A 94 0.653 -0.990 7.569 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -0.506 -2.080 8.368 1.00 0.00 H new ATOM 1417 N PRO A 95 -3.332 -1.337 5.392 1.00 0.00 N ATOM 1418 CA PRO A 95 -4.379 -2.244 4.837 1.00 0.00 C ATOM 1419 C PRO A 95 -3.773 -3.501 4.125 1.00 0.00 C ATOM 1420 O PRO A 95 -2.598 -3.491 3.752 1.00 0.00 O ATOM 1421 CB PRO A 95 -5.121 -1.321 3.837 1.00 0.00 C ATOM 1422 CG PRO A 95 -4.078 -0.359 3.380 1.00 0.00 C ATOM 1423 CD PRO A 95 -3.222 -0.082 4.601 1.00 0.00 C ATOM 0 HA PRO A 95 -5.024 -2.668 5.607 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -5.532 -1.888 3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -5.955 -0.806 4.314 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -3.482 -0.781 2.570 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -4.529 0.558 3.000 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -2.189 0.131 4.327 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -3.587 0.779 5.161 1.00 0.00 H new ATOM 1431 N PRO A 96 -4.551 -4.626 3.971 1.00 0.00 N ATOM 1432 CA PRO A 96 -4.084 -5.820 3.207 1.00 0.00 C ATOM 1433 C PRO A 96 -3.745 -5.500 1.719 1.00 0.00 C ATOM 1434 O PRO A 96 -4.638 -5.185 0.920 1.00 0.00 O ATOM 1435 CB PRO A 96 -5.273 -6.819 3.334 1.00 0.00 C ATOM 1436 CG PRO A 96 -6.024 -6.364 4.552 1.00 0.00 C ATOM 1437 CD PRO A 96 -5.901 -4.854 4.558 1.00 0.00 C ATOM 0 HA PRO A 96 -3.148 -6.217 3.600 1.00 0.00 H new ATOM 0 HB2 PRO A 96 -5.906 -6.796 2.447 1.00 0.00 H new ATOM 0 HB3 PRO A 96 -4.919 -7.844 3.447 1.00 0.00 H new ATOM 0 HG2 PRO A 96 -7.068 -6.673 4.508 1.00 0.00 H new ATOM 0 HG3 PRO A 96 -5.601 -6.796 5.459 1.00 0.00 H new ATOM 0 HD2 PRO A 96 -6.684 -4.383 3.964 1.00 0.00 H new ATOM 0 HD3 PRO A 96 -5.977 -4.447 5.566 1.00 0.00 H new ATOM 1445 N VAL A 97 -2.443 -5.571 1.375 1.00 0.00 N ATOM 1446 CA VAL A 97 -1.926 -5.261 0.016 1.00 0.00 C ATOM 1447 C VAL A 97 -1.786 -6.555 -0.847 1.00 0.00 C ATOM 1448 O VAL A 97 -1.554 -7.655 -0.331 1.00 0.00 O ATOM 1449 CB VAL A 97 -0.551 -4.480 0.121 1.00 0.00 C ATOM 1450 CG1 VAL A 97 0.484 -5.263 0.956 1.00 0.00 C ATOM 1451 CG2 VAL A 97 0.036 -4.106 -1.266 1.00 0.00 C ATOM 0 H VAL A 97 -1.713 -5.846 2.032 1.00 0.00 H new ATOM 0 HA VAL A 97 -2.646 -4.618 -0.489 1.00 0.00 H new ATOM 0 HB VAL A 97 -0.774 -3.546 0.636 1.00 0.00 H new ATOM 0 HG11 VAL A 97 1.414 -4.697 1.006 1.00 0.00 H new ATOM 0 HG12 VAL A 97 0.098 -5.416 1.964 1.00 0.00 H new ATOM 0 HG13 VAL A 97 0.672 -6.230 0.489 1.00 0.00 H new ATOM 0 HG21 VAL A 97 0.977 -3.573 -1.131 1.00 0.00 H new ATOM 0 HG22 VAL A 97 0.212 -5.014 -1.843 1.00 0.00 H new ATOM 0 HG23 VAL A 97 -0.669 -3.468 -1.799 1.00 0.00 H new ATOM 1461 N VAL A 98 -1.957 -6.392 -2.169 1.00 0.00 N ATOM 1462 CA VAL A 98 -2.010 -7.507 -3.145 1.00 0.00 C ATOM 1463 C VAL A 98 -0.586 -8.046 -3.542 1.00 0.00 C ATOM 1464 O VAL A 98 0.057 -7.576 -4.485 1.00 0.00 O ATOM 1465 CB VAL A 98 -2.859 -7.056 -4.401 1.00 0.00 C ATOM 1466 CG1 VAL A 98 -2.250 -5.818 -5.107 1.00 0.00 C ATOM 1467 CG2 VAL A 98 -3.086 -8.215 -5.390 1.00 0.00 C ATOM 0 H VAL A 98 -2.064 -5.474 -2.601 1.00 0.00 H new ATOM 0 HA VAL A 98 -2.503 -8.355 -2.671 1.00 0.00 H new ATOM 0 HB VAL A 98 -3.836 -6.758 -4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 98 -2.868 -5.547 -5.963 1.00 0.00 H new ATOM 0 HG12 VAL A 98 -2.211 -4.983 -4.408 1.00 0.00 H new ATOM 0 HG13 VAL A 98 -1.242 -6.053 -5.448 1.00 0.00 H new ATOM 0 HG21 VAL A 98 -3.673 -7.861 -6.237 1.00 0.00 H new ATOM 0 HG22 VAL A 98 -2.124 -8.584 -5.745 1.00 0.00 H new ATOM 0 HG23 VAL A 98 -3.622 -9.021 -4.889 1.00 0.00 H new ATOM 1477 N LEU A 99 -0.110 -9.069 -2.806 1.00 0.00 N ATOM 1478 CA LEU A 99 1.241 -9.681 -3.021 1.00 0.00 C ATOM 1479 C LEU A 99 1.342 -10.501 -4.335 1.00 0.00 C ATOM 1480 O LEU A 99 2.447 -10.700 -4.851 1.00 0.00 O ATOM 1481 CB LEU A 99 1.662 -10.539 -1.770 1.00 0.00 C ATOM 1482 CG LEU A 99 2.487 -9.785 -0.668 1.00 0.00 C ATOM 1483 CD1 LEU A 99 3.941 -9.537 -1.132 1.00 0.00 C ATOM 1484 CD2 LEU A 99 1.814 -8.457 -0.282 1.00 0.00 C ATOM 0 H LEU A 99 -0.638 -9.501 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 99 1.946 -8.857 -3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 99 0.760 -10.941 -1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 99 2.249 -11.389 -2.118 1.00 0.00 H new ATOM 0 HG LEU A 99 2.514 -10.424 0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 99 4.489 -9.013 -0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 99 4.425 -10.492 -1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 99 3.935 -8.931 -2.038 1.00 0.00 H new ATOM 0 HD21 LEU A 99 2.408 -7.957 0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 99 1.742 -7.817 -1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 99 0.815 -8.655 0.106 1.00 0.00 H new ATOM 1496 N GLN A 100 0.196 -10.958 -4.873 1.00 0.00 N ATOM 1497 CA GLN A 100 0.155 -11.708 -6.160 1.00 0.00 C ATOM 1498 C GLN A 100 0.383 -10.789 -7.391 1.00 0.00 C ATOM 1499 O GLN A 100 0.684 -11.282 -8.483 1.00 0.00 O ATOM 1500 CB GLN A 100 -1.204 -12.450 -6.321 1.00 0.00 C ATOM 1501 CG GLN A 100 -2.439 -11.526 -6.417 1.00 0.00 C ATOM 1502 CD GLN A 100 -3.741 -12.236 -6.778 1.00 0.00 C ATOM 1503 OE1 GLN A 100 -3.946 -13.402 -6.453 1.00 0.00 O ATOM 1504 NE2 GLN A 100 -4.643 -11.532 -7.439 1.00 0.00 N ATOM 0 H GLN A 100 -0.719 -10.825 -4.442 1.00 0.00 H new ATOM 0 HA GLN A 100 0.971 -12.430 -6.122 1.00 0.00 H new ATOM 0 HB2 GLN A 100 -1.160 -13.069 -7.217 1.00 0.00 H new ATOM 0 HB3 GLN A 100 -1.337 -13.124 -5.475 1.00 0.00 H new ATOM 0 HG2 GLN A 100 -2.571 -11.018 -5.462 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -2.242 -10.756 -7.163 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -4.447 -10.565 -7.697 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -5.536 -11.956 -7.692 1.00 0.00 H new ATOM 1513 N SER A 101 0.221 -9.464 -7.214 1.00 0.00 N ATOM 1514 CA SER A 101 0.279 -8.484 -8.334 1.00 0.00 C ATOM 1515 C SER A 101 1.315 -7.358 -8.102 1.00 0.00 C ATOM 1516 O SER A 101 1.523 -6.528 -8.995 1.00 0.00 O ATOM 1517 CB SER A 101 -1.127 -7.882 -8.572 1.00 0.00 C ATOM 1518 OG SER A 101 -2.058 -8.874 -9.003 1.00 0.00 O ATOM 0 H SER A 101 0.048 -9.038 -6.303 1.00 0.00 H new ATOM 0 HA SER A 101 0.608 -9.027 -9.220 1.00 0.00 H new ATOM 0 HB2 SER A 101 -1.486 -7.421 -7.652 1.00 0.00 H new ATOM 0 HB3 SER A 101 -1.063 -7.092 -9.321 1.00 0.00 H new ATOM 0 HG SER A 101 -2.820 -8.440 -9.441 1.00 0.00 H new ATOM 1524 N THR A 102 1.964 -7.315 -6.917 1.00 0.00 N ATOM 1525 CA THR A 102 2.998 -6.284 -6.618 1.00 0.00 C ATOM 1526 C THR A 102 4.293 -6.531 -7.430 1.00 0.00 C ATOM 1527 O THR A 102 4.856 -7.628 -7.397 1.00 0.00 O ATOM 1528 CB THR A 102 3.336 -6.200 -5.088 1.00 0.00 C ATOM 1529 OG1 THR A 102 2.162 -5.851 -4.335 1.00 0.00 O ATOM 1530 CG2 THR A 102 4.429 -5.158 -4.789 1.00 0.00 C ATOM 0 H THR A 102 1.797 -7.973 -6.155 1.00 0.00 H new ATOM 0 HA THR A 102 2.569 -5.328 -6.918 1.00 0.00 H new ATOM 0 HB THR A 102 3.702 -7.184 -4.796 1.00 0.00 H new ATOM 0 HG1 THR A 102 1.480 -6.545 -4.452 1.00 0.00 H new ATOM 0 HG21 THR A 102 4.628 -5.137 -3.718 1.00 0.00 H new ATOM 0 HG22 THR A 102 5.341 -5.425 -5.322 1.00 0.00 H new ATOM 0 HG23 THR A 102 4.092 -4.174 -5.115 1.00 0.00 H new ATOM 1538 N GLU A 103 4.746 -5.492 -8.161 1.00 0.00 N ATOM 1539 CA GLU A 103 5.965 -5.551 -8.999 1.00 0.00 C ATOM 1540 C GLU A 103 7.250 -5.241 -8.171 1.00 0.00 C ATOM 1541 O GLU A 103 7.186 -4.591 -7.121 1.00 0.00 O ATOM 1542 CB GLU A 103 5.804 -4.562 -10.190 1.00 0.00 C ATOM 1543 CG GLU A 103 6.928 -4.599 -11.250 1.00 0.00 C ATOM 1544 CD GLU A 103 7.044 -5.959 -11.962 1.00 0.00 C ATOM 1545 OE1 GLU A 103 6.326 -6.186 -12.959 1.00 0.00 O ATOM 1546 OE2 GLU A 103 7.846 -6.809 -11.519 1.00 0.00 O ATOM 0 H GLU A 103 4.277 -4.586 -8.188 1.00 0.00 H new ATOM 0 HA GLU A 103 6.084 -6.564 -9.383 1.00 0.00 H new ATOM 0 HB2 GLU A 103 4.856 -4.771 -10.686 1.00 0.00 H new ATOM 0 HB3 GLU A 103 5.739 -3.550 -9.791 1.00 0.00 H new ATOM 0 HG2 GLU A 103 6.745 -3.822 -11.992 1.00 0.00 H new ATOM 0 HG3 GLU A 103 7.879 -4.364 -10.771 1.00 0.00 H new ATOM 1553 N LYS A 104 8.411 -5.708 -8.682 1.00 0.00 N ATOM 1554 CA LYS A 104 9.739 -5.582 -8.025 1.00 0.00 C ATOM 1555 C LYS A 104 10.150 -4.109 -7.734 1.00 0.00 C ATOM 1556 O LYS A 104 10.841 -3.834 -6.742 1.00 0.00 O ATOM 1557 CB LYS A 104 10.803 -6.284 -8.928 1.00 0.00 C ATOM 1558 CG LYS A 104 12.228 -6.387 -8.337 1.00 0.00 C ATOM 1559 CD LYS A 104 12.253 -7.089 -6.960 1.00 0.00 C ATOM 1560 CE LYS A 104 11.743 -8.547 -6.990 1.00 0.00 C ATOM 1561 NZ LYS A 104 12.609 -9.429 -7.812 1.00 0.00 N ATOM 0 H LYS A 104 8.456 -6.192 -9.579 1.00 0.00 H new ATOM 0 HA LYS A 104 9.678 -6.065 -7.050 1.00 0.00 H new ATOM 0 HB2 LYS A 104 10.451 -7.290 -9.155 1.00 0.00 H new ATOM 0 HB3 LYS A 104 10.861 -5.745 -9.874 1.00 0.00 H new ATOM 0 HG2 LYS A 104 12.866 -6.934 -9.031 1.00 0.00 H new ATOM 0 HG3 LYS A 104 12.649 -5.387 -8.238 1.00 0.00 H new ATOM 0 HD2 LYS A 104 13.273 -7.079 -6.577 1.00 0.00 H new ATOM 0 HD3 LYS A 104 11.645 -6.516 -6.260 1.00 0.00 H new ATOM 0 HE2 LYS A 104 11.696 -8.934 -5.972 1.00 0.00 H new ATOM 0 HE3 LYS A 104 10.728 -8.567 -7.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 12.228 -10.397 -7.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 12.635 -9.077 -8.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 13.572 -9.433 -7.420 1.00 0.00 H new ATOM 1575 N SER A 105 9.711 -3.175 -8.598 1.00 0.00 N ATOM 1576 CA SER A 105 9.987 -1.716 -8.431 1.00 0.00 C ATOM 1577 C SER A 105 9.402 -1.139 -7.112 1.00 0.00 C ATOM 1578 O SER A 105 9.952 -0.186 -6.559 1.00 0.00 O ATOM 1579 CB SER A 105 9.441 -0.909 -9.630 1.00 0.00 C ATOM 1580 OG SER A 105 10.100 -1.234 -10.847 1.00 0.00 O ATOM 0 H SER A 105 9.159 -3.396 -9.427 1.00 0.00 H new ATOM 0 HA SER A 105 11.072 -1.618 -8.385 1.00 0.00 H new ATOM 0 HB2 SER A 105 8.373 -1.099 -9.736 1.00 0.00 H new ATOM 0 HB3 SER A 105 9.557 0.156 -9.430 1.00 0.00 H new ATOM 0 HG SER A 105 9.721 -0.701 -11.577 1.00 0.00 H new ATOM 1586 N ALA A 106 8.294 -1.734 -6.621 1.00 0.00 N ATOM 1587 CA ALA A 106 7.631 -1.311 -5.359 1.00 0.00 C ATOM 1588 C ALA A 106 8.517 -1.561 -4.105 1.00 0.00 C ATOM 1589 O ALA A 106 8.444 -0.816 -3.116 1.00 0.00 O ATOM 1590 CB ALA A 106 6.272 -2.023 -5.219 1.00 0.00 C ATOM 0 H ALA A 106 7.832 -2.518 -7.082 1.00 0.00 H new ATOM 0 HA ALA A 106 7.473 -0.234 -5.416 1.00 0.00 H new ATOM 0 HB1 ALA A 106 5.791 -1.709 -4.293 1.00 0.00 H new ATOM 0 HB2 ALA A 106 5.636 -1.762 -6.065 1.00 0.00 H new ATOM 0 HB3 ALA A 106 6.427 -3.102 -5.200 1.00 0.00 H new ATOM 1596 N LEU A 107 9.366 -2.603 -4.177 1.00 0.00 N ATOM 1597 CA LEU A 107 10.291 -2.995 -3.080 1.00 0.00 C ATOM 1598 C LEU A 107 11.394 -1.932 -2.843 1.00 0.00 C ATOM 1599 O LEU A 107 11.930 -1.827 -1.741 1.00 0.00 O ATOM 1600 CB LEU A 107 10.942 -4.384 -3.377 1.00 0.00 C ATOM 1601 CG LEU A 107 10.036 -5.651 -3.193 1.00 0.00 C ATOM 1602 CD1 LEU A 107 8.813 -5.661 -4.139 1.00 0.00 C ATOM 1603 CD2 LEU A 107 10.872 -6.944 -3.356 1.00 0.00 C ATOM 0 H LEU A 107 9.435 -3.204 -4.998 1.00 0.00 H new ATOM 0 HA LEU A 107 9.696 -3.066 -2.170 1.00 0.00 H new ATOM 0 HB2 LEU A 107 11.306 -4.374 -4.404 1.00 0.00 H new ATOM 0 HB3 LEU A 107 11.813 -4.494 -2.731 1.00 0.00 H new ATOM 0 HG LEU A 107 9.639 -5.610 -2.179 1.00 0.00 H new ATOM 0 HD11 LEU A 107 8.225 -6.562 -3.964 1.00 0.00 H new ATOM 0 HD12 LEU A 107 8.197 -4.783 -3.946 1.00 0.00 H new ATOM 0 HD13 LEU A 107 9.154 -5.645 -5.174 1.00 0.00 H new ATOM 0 HD21 LEU A 107 10.227 -7.813 -3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 107 11.315 -6.968 -4.352 1.00 0.00 H new ATOM 0 HD23 LEU A 107 11.663 -6.963 -2.606 1.00 0.00 H new ATOM 1615 N ARG A 108 11.708 -1.134 -3.875 1.00 0.00 N ATOM 1616 CA ARG A 108 12.722 -0.052 -3.780 1.00 0.00 C ATOM 1617 C ARG A 108 12.243 1.105 -2.857 1.00 0.00 C ATOM 1618 O ARG A 108 13.045 1.920 -2.394 1.00 0.00 O ATOM 1619 CB ARG A 108 13.065 0.485 -5.198 1.00 0.00 C ATOM 1620 CG ARG A 108 13.431 -0.616 -6.229 1.00 0.00 C ATOM 1621 CD ARG A 108 14.124 -0.058 -7.494 1.00 0.00 C ATOM 1622 NE ARG A 108 15.555 0.232 -7.253 1.00 0.00 N ATOM 1623 CZ ARG A 108 16.196 1.346 -7.558 1.00 0.00 C ATOM 1624 NH1 ARG A 108 15.571 2.396 -7.992 1.00 0.00 N ATOM 1625 NH2 ARG A 108 17.473 1.408 -7.370 1.00 0.00 N ATOM 0 H ARG A 108 11.275 -1.212 -4.795 1.00 0.00 H new ATOM 0 HA ARG A 108 13.622 -0.474 -3.333 1.00 0.00 H new ATOM 0 HB2 ARG A 108 12.213 1.050 -5.575 1.00 0.00 H new ATOM 0 HB3 ARG A 108 13.899 1.182 -5.117 1.00 0.00 H new ATOM 0 HG2 ARG A 108 14.087 -1.346 -5.755 1.00 0.00 H new ATOM 0 HG3 ARG A 108 12.525 -1.146 -6.523 1.00 0.00 H new ATOM 0 HD2 ARG A 108 14.031 -0.778 -8.307 1.00 0.00 H new ATOM 0 HD3 ARG A 108 13.617 0.852 -7.815 1.00 0.00 H new ATOM 0 HE ARG A 108 16.102 -0.503 -6.806 1.00 0.00 H new ATOM 0 HH11 ARG A 108 14.558 2.376 -8.106 1.00 0.00 H new ATOM 0 HH12 ARG A 108 16.093 3.242 -8.220 1.00 0.00 H new ATOM 0 HH21 ARG A 108 17.972 0.603 -6.991 1.00 0.00 H new ATOM 0 HH22 ARG A 108 17.982 2.261 -7.601 1.00 0.00 H new ATOM 1639 N TYR A 109 10.917 1.159 -2.608 1.00 0.00 N ATOM 1640 CA TYR A 109 10.274 2.186 -1.762 1.00 0.00 C ATOM 1641 C TYR A 109 9.928 1.611 -0.366 1.00 0.00 C ATOM 1642 O TYR A 109 10.321 2.179 0.660 1.00 0.00 O ATOM 1643 CB TYR A 109 8.981 2.711 -2.453 1.00 0.00 C ATOM 1644 CG TYR A 109 9.200 3.323 -3.847 1.00 0.00 C ATOM 1645 CD1 TYR A 109 9.524 2.517 -4.944 1.00 0.00 C ATOM 1646 CD2 TYR A 109 9.085 4.698 -4.071 1.00 0.00 C ATOM 1647 CE1 TYR A 109 9.726 3.051 -6.196 1.00 0.00 C ATOM 1648 CE2 TYR A 109 9.286 5.240 -5.328 1.00 0.00 C ATOM 1649 CZ TYR A 109 9.605 4.413 -6.387 1.00 0.00 C ATOM 1650 OH TYR A 109 9.810 4.943 -7.641 1.00 0.00 O ATOM 0 H TYR A 109 10.257 0.484 -2.993 1.00 0.00 H new ATOM 0 HA TYR A 109 10.974 3.011 -1.632 1.00 0.00 H new ATOM 0 HB2 TYR A 109 8.272 1.888 -2.540 1.00 0.00 H new ATOM 0 HB3 TYR A 109 8.521 3.461 -1.810 1.00 0.00 H new ATOM 0 HD1 TYR A 109 9.618 1.450 -4.805 1.00 0.00 H new ATOM 0 HD2 TYR A 109 8.834 5.350 -3.247 1.00 0.00 H new ATOM 0 HE1 TYR A 109 9.978 2.407 -7.026 1.00 0.00 H new ATOM 0 HE2 TYR A 109 9.194 6.305 -5.480 1.00 0.00 H new ATOM 0 HH TYR A 109 9.687 5.915 -7.610 1.00 0.00 H new ATOM 1660 N VAL A 110 9.201 0.469 -0.335 1.00 0.00 N ATOM 1661 CA VAL A 110 8.656 -0.108 0.937 1.00 0.00 C ATOM 1662 C VAL A 110 9.538 -1.255 1.473 1.00 0.00 C ATOM 1663 O VAL A 110 9.705 -1.389 2.692 1.00 0.00 O ATOM 1664 CB VAL A 110 7.141 -0.602 0.786 1.00 0.00 C ATOM 1665 CG1 VAL A 110 6.474 0.000 -0.435 1.00 0.00 C ATOM 1666 CG2 VAL A 110 6.941 -2.127 0.751 1.00 0.00 C ATOM 0 H VAL A 110 8.974 -0.076 -1.167 1.00 0.00 H new ATOM 0 HA VAL A 110 8.670 0.705 1.663 1.00 0.00 H new ATOM 0 HB VAL A 110 6.671 -0.245 1.702 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.447 -0.359 -0.503 1.00 0.00 H new ATOM 0 HG12 VAL A 110 6.473 1.087 -0.351 1.00 0.00 H new ATOM 0 HG13 VAL A 110 7.021 -0.294 -1.331 1.00 0.00 H new ATOM 0 HG21 VAL A 110 5.880 -2.352 0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 110 7.486 -2.546 -0.095 1.00 0.00 H new ATOM 0 HG23 VAL A 110 7.315 -2.564 1.677 1.00 0.00 H new ATOM 1676 N SER A 111 10.074 -2.055 0.520 1.00 0.00 N ATOM 1677 CA SER A 111 10.722 -3.374 0.765 1.00 0.00 C ATOM 1678 C SER A 111 9.671 -4.445 1.103 1.00 0.00 C ATOM 1679 O SER A 111 8.804 -4.212 1.934 1.00 0.00 O ATOM 1680 CB SER A 111 11.793 -3.303 1.867 1.00 0.00 C ATOM 1681 OG SER A 111 12.359 -4.575 2.156 1.00 0.00 O ATOM 0 H SER A 111 10.069 -1.798 -0.467 1.00 0.00 H new ATOM 0 HA SER A 111 11.227 -3.656 -0.159 1.00 0.00 H new ATOM 0 HB2 SER A 111 12.583 -2.619 1.558 1.00 0.00 H new ATOM 0 HB3 SER A 111 11.350 -2.891 2.774 1.00 0.00 H new ATOM 0 HG SER A 111 13.034 -4.480 2.860 1.00 0.00 H new ATOM 1687 N LEU A 112 9.791 -5.627 0.483 1.00 0.00 N ATOM 1688 CA LEU A 112 8.815 -6.749 0.615 1.00 0.00 C ATOM 1689 C LEU A 112 8.375 -7.044 2.077 1.00 0.00 C ATOM 1690 O LEU A 112 7.242 -7.469 2.298 1.00 0.00 O ATOM 1691 CB LEU A 112 9.395 -8.014 -0.096 1.00 0.00 C ATOM 1692 CG LEU A 112 8.654 -9.397 0.096 1.00 0.00 C ATOM 1693 CD1 LEU A 112 8.800 -10.294 -1.151 1.00 0.00 C ATOM 1694 CD2 LEU A 112 9.159 -10.155 1.359 1.00 0.00 C ATOM 0 H LEU A 112 10.573 -5.846 -0.134 1.00 0.00 H new ATOM 0 HA LEU A 112 7.893 -6.441 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 112 9.433 -7.805 -1.165 1.00 0.00 H new ATOM 0 HB3 LEU A 112 10.424 -8.140 0.241 1.00 0.00 H new ATOM 0 HG LEU A 112 7.598 -9.167 0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 112 8.279 -11.237 -0.984 1.00 0.00 H new ATOM 0 HD12 LEU A 112 8.369 -9.789 -2.015 1.00 0.00 H new ATOM 0 HD13 LEU A 112 9.856 -10.491 -1.336 1.00 0.00 H new ATOM 0 HD21 LEU A 112 8.624 -11.100 1.454 1.00 0.00 H new ATOM 0 HD22 LEU A 112 10.227 -10.350 1.263 1.00 0.00 H new ATOM 0 HD23 LEU A 112 8.980 -9.546 2.245 1.00 0.00 H new ATOM 1706 N ALA A 113 9.255 -6.774 3.057 1.00 0.00 N ATOM 1707 CA ALA A 113 8.962 -7.024 4.489 1.00 0.00 C ATOM 1708 C ALA A 113 7.736 -6.211 4.984 1.00 0.00 C ATOM 1709 O ALA A 113 6.956 -6.694 5.803 1.00 0.00 O ATOM 1710 CB ALA A 113 10.198 -6.703 5.333 1.00 0.00 C ATOM 0 H ALA A 113 10.181 -6.381 2.887 1.00 0.00 H new ATOM 0 HA ALA A 113 8.710 -8.079 4.601 1.00 0.00 H new ATOM 0 HB1 ALA A 113 9.979 -6.888 6.385 1.00 0.00 H new ATOM 0 HB2 ALA A 113 11.028 -7.336 5.019 1.00 0.00 H new ATOM 0 HB3 ALA A 113 10.469 -5.656 5.198 1.00 0.00 H new ATOM 1716 N ASP A 114 7.573 -4.986 4.447 1.00 0.00 N ATOM 1717 CA ASP A 114 6.433 -4.104 4.759 1.00 0.00 C ATOM 1718 C ASP A 114 5.130 -4.610 4.074 1.00 0.00 C ATOM 1719 O ASP A 114 4.058 -4.593 4.690 1.00 0.00 O ATOM 1720 CB ASP A 114 6.782 -2.666 4.322 1.00 0.00 C ATOM 1721 CG ASP A 114 5.719 -1.633 4.710 1.00 0.00 C ATOM 1722 OD1 ASP A 114 5.695 -1.244 5.892 1.00 0.00 O ATOM 1723 OD2 ASP A 114 4.930 -1.198 3.838 1.00 0.00 O ATOM 0 H ASP A 114 8.231 -4.580 3.782 1.00 0.00 H new ATOM 0 HA ASP A 114 6.247 -4.114 5.833 1.00 0.00 H new ATOM 0 HB2 ASP A 114 7.734 -2.380 4.768 1.00 0.00 H new ATOM 0 HB3 ASP A 114 6.918 -2.647 3.241 1.00 0.00 H new ATOM 1728 N LEU A 115 5.248 -5.081 2.803 1.00 0.00 N ATOM 1729 CA LEU A 115 4.130 -5.720 2.054 1.00 0.00 C ATOM 1730 C LEU A 115 3.527 -6.912 2.846 1.00 0.00 C ATOM 1731 O LEU A 115 2.317 -7.003 3.079 1.00 0.00 O ATOM 1732 CB LEU A 115 4.650 -6.236 0.684 1.00 0.00 C ATOM 1733 CG LEU A 115 5.205 -5.168 -0.305 1.00 0.00 C ATOM 1734 CD1 LEU A 115 5.894 -5.812 -1.511 1.00 0.00 C ATOM 1735 CD2 LEU A 115 4.098 -4.231 -0.794 1.00 0.00 C ATOM 0 H LEU A 115 6.116 -5.029 2.271 1.00 0.00 H new ATOM 0 HA LEU A 115 3.352 -4.971 1.908 1.00 0.00 H new ATOM 0 HB2 LEU A 115 5.437 -6.966 0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 115 3.836 -6.766 0.190 1.00 0.00 H new ATOM 0 HG LEU A 115 5.943 -4.589 0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 115 6.267 -5.033 -2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 115 6.727 -6.426 -1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 115 5.180 -6.436 -2.048 1.00 0.00 H new ATOM 0 HD21 LEU A 115 4.519 -3.498 -1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 115 3.331 -4.811 -1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 115 3.655 -3.716 0.058 1.00 0.00 H new ATOM 1747 N GLN A 116 4.426 -7.806 3.261 1.00 0.00 N ATOM 1748 CA GLN A 116 4.096 -9.064 3.958 1.00 0.00 C ATOM 1749 C GLN A 116 3.701 -8.837 5.424 1.00 0.00 C ATOM 1750 O GLN A 116 3.016 -9.669 6.023 1.00 0.00 O ATOM 1751 CB GLN A 116 5.292 -10.027 3.820 1.00 0.00 C ATOM 1752 CG GLN A 116 5.672 -10.301 2.336 1.00 0.00 C ATOM 1753 CD GLN A 116 5.791 -11.784 1.972 1.00 0.00 C ATOM 1754 OE1 GLN A 116 5.404 -12.141 0.764 1.00 0.00 O flip ATOM 1755 NE2 GLN A 116 6.205 -12.608 2.779 1.00 0.00 N flip ATOM 0 H GLN A 116 5.428 -7.679 3.122 1.00 0.00 H new ATOM 0 HA GLN A 116 3.217 -9.509 3.492 1.00 0.00 H new ATOM 0 HB2 GLN A 116 6.153 -9.608 4.340 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.052 -10.971 4.310 1.00 0.00 H new ATOM 0 HG2 GLN A 116 4.922 -9.841 1.692 1.00 0.00 H new ATOM 0 HG3 GLN A 116 6.621 -9.810 2.121 1.00 0.00 H new ATOM 0 HE21 GLN A 116 6.499 -12.308 3.709 1.00 0.00 H new ATOM 0 HE22 GLN A 116 6.255 -13.594 2.521 1.00 0.00 H new ATOM 1764 N ALA A 117 4.147 -7.699 5.991 1.00 0.00 N ATOM 1765 CA ALA A 117 3.733 -7.244 7.349 1.00 0.00 C ATOM 1766 C ALA A 117 2.183 -7.152 7.524 1.00 0.00 C ATOM 1767 O ALA A 117 1.692 -7.145 8.656 1.00 0.00 O ATOM 1768 CB ALA A 117 4.383 -5.894 7.692 1.00 0.00 C ATOM 0 H ALA A 117 4.801 -7.067 5.530 1.00 0.00 H new ATOM 0 HA ALA A 117 4.085 -8.007 8.044 1.00 0.00 H new ATOM 0 HB1 ALA A 117 4.067 -5.581 8.687 1.00 0.00 H new ATOM 0 HB2 ALA A 117 5.468 -5.997 7.671 1.00 0.00 H new ATOM 0 HB3 ALA A 117 4.075 -5.146 6.961 1.00 0.00 H new ATOM 1774 N HIS A 118 1.415 -7.083 6.404 1.00 0.00 N ATOM 1775 CA HIS A 118 -0.073 -7.107 6.469 1.00 0.00 C ATOM 1776 C HIS A 118 -0.711 -7.989 5.348 1.00 0.00 C ATOM 1777 O HIS A 118 -1.904 -7.845 5.039 1.00 0.00 O ATOM 1778 CB HIS A 118 -0.647 -5.655 6.436 1.00 0.00 C ATOM 1779 CG HIS A 118 -1.888 -5.497 7.280 1.00 0.00 C ATOM 1780 ND1 HIS A 118 -1.856 -5.060 8.584 1.00 0.00 N ATOM 1781 CD2 HIS A 118 -3.189 -5.769 7.020 1.00 0.00 C ATOM 1782 CE1 HIS A 118 -3.073 -5.070 9.084 1.00 0.00 C ATOM 1783 NE2 HIS A 118 -3.903 -5.497 8.160 1.00 0.00 N ATOM 0 H HIS A 118 1.793 -7.011 5.459 1.00 0.00 H new ATOM 0 HA HIS A 118 -0.344 -7.570 7.418 1.00 0.00 H new ATOM 0 HB2 HIS A 118 0.116 -4.960 6.786 1.00 0.00 H new ATOM 0 HB3 HIS A 118 -0.877 -5.384 5.406 1.00 0.00 H new ATOM 0 HD2 HIS A 118 -3.591 -6.133 6.086 1.00 0.00 H new ATOM 0 HE1 HIS A 118 -3.344 -4.776 10.087 1.00 0.00 H new ATOM 0 HE2 HIS A 118 -4.911 -5.608 8.271 1.00 0.00 H new ATOM 1792 N ALA A 119 0.062 -8.925 4.770 1.00 0.00 N ATOM 1793 CA ALA A 119 -0.473 -9.908 3.791 1.00 0.00 C ATOM 1794 C ALA A 119 0.184 -11.295 3.971 1.00 0.00 C ATOM 1795 O ALA A 119 0.913 -11.522 4.946 1.00 0.00 O ATOM 1796 CB ALA A 119 -0.289 -9.374 2.365 1.00 0.00 C ATOM 0 H ALA A 119 1.059 -9.027 4.959 1.00 0.00 H new ATOM 0 HA ALA A 119 -1.540 -10.040 3.973 1.00 0.00 H new ATOM 0 HB1 ALA A 119 -0.683 -10.098 1.652 1.00 0.00 H new ATOM 0 HB2 ALA A 119 -0.825 -8.431 2.258 1.00 0.00 H new ATOM 0 HB3 ALA A 119 0.771 -9.213 2.171 1.00 0.00 H new