USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 322 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 44 MET CE :methyl 161:sc= -0.123 (180deg=-0.625) USER MOD Single : A 45 SER OG : rot 125:sc= 1.27 USER MOD Single : A 47 GLN : amide:sc= -1.59 X(o=-1.6,f=-1.3) USER MOD Single : A 48 CYS SG : rot 180:sc= -5.38! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -2.39! K(o=-2.4!,f=-0.11) USER MOD Single : A 54 THR OG1 : rot 116:sc= 0.63 USER MOD Single : A 57 CYS SG : rot 180:sc= -0.76 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.0164 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 CYS SG : rot 180:sc= -0.234 USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 LYS NZ :NH3+ -117:sc= 0.242 (180deg=-0.106) USER MOD Single : A 72 HIS : no HE2:sc= -0.263 K(o=-0.26,f=-1.7) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 CYS SG : rot 145:sc= -0.0359 USER MOD Single : A 83 HIS : no HE2:sc= 1.12 K(o=1.1,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -12.367 10.548 6.891 1.00 5.27 N ATOM 639 CA MET A 44 -12.441 9.181 7.512 1.00 5.14 C ATOM 640 C MET A 44 -11.673 8.124 6.671 1.00 4.41 C ATOM 641 O MET A 44 -11.546 6.963 7.062 1.00 4.57 O ATOM 642 CB MET A 44 -13.924 8.761 7.776 1.00 5.83 C ATOM 643 CG MET A 44 -14.133 7.420 8.487 1.00 6.40 C ATOM 644 SD MET A 44 -13.442 7.368 10.155 1.00 6.97 S ATOM 645 CE MET A 44 -14.359 8.703 10.938 1.00 7.62 C ATOM 0 HA MET A 44 -11.942 9.230 8.480 1.00 5.14 H new ATOM 0 HB2 MET A 44 -14.400 9.541 8.370 1.00 5.83 H new ATOM 0 HB3 MET A 44 -14.445 8.726 6.819 1.00 5.83 H new ATOM 0 HG2 MET A 44 -15.201 7.209 8.539 1.00 6.40 H new ATOM 0 HG3 MET A 44 -13.680 6.628 7.891 1.00 6.40 H new ATOM 0 HE1 MET A 44 -14.310 8.591 12.021 1.00 7.62 H new ATOM 0 HE2 MET A 44 -13.923 9.660 10.652 1.00 7.62 H new ATOM 0 HE3 MET A 44 -15.400 8.667 10.616 1.00 7.62 H new ATOM 655 N SER A 45 -11.162 8.575 5.532 1.00 3.91 N ATOM 656 CA SER A 45 -10.394 7.800 4.590 1.00 3.31 C ATOM 657 C SER A 45 -10.978 6.438 4.200 1.00 3.15 C ATOM 658 O SER A 45 -11.883 6.366 3.373 1.00 3.30 O ATOM 659 CB SER A 45 -8.912 7.760 4.958 1.00 3.27 C ATOM 660 OG SER A 45 -8.687 7.346 6.294 1.00 3.82 O ATOM 0 H SER A 45 -11.284 9.543 5.233 1.00 3.91 H new ATOM 0 HA SER A 45 -10.476 8.352 3.654 1.00 3.31 H new ATOM 0 HB2 SER A 45 -8.393 7.082 4.281 1.00 3.27 H new ATOM 0 HB3 SER A 45 -8.480 8.750 4.812 1.00 3.27 H new ATOM 0 HG SER A 45 -8.080 6.577 6.300 1.00 3.82 H new ATOM 666 N ILE A 46 -10.489 5.380 4.821 1.00 3.06 N ATOM 667 CA ILE A 46 -10.920 4.017 4.506 1.00 2.90 C ATOM 668 C ILE A 46 -11.351 3.312 5.789 1.00 3.39 C ATOM 669 O ILE A 46 -10.605 3.278 6.735 1.00 3.76 O ATOM 670 CB ILE A 46 -9.753 3.207 3.863 1.00 2.48 C ATOM 671 CG1 ILE A 46 -9.258 3.897 2.574 1.00 2.40 C ATOM 672 CG2 ILE A 46 -10.181 1.772 3.580 1.00 2.38 C ATOM 673 CD1 ILE A 46 -8.073 3.209 1.922 1.00 2.53 C ATOM 0 H ILE A 46 -9.784 5.434 5.556 1.00 3.06 H new ATOM 0 HA ILE A 46 -11.751 4.072 3.803 1.00 2.90 H new ATOM 0 HB ILE A 46 -8.926 3.178 4.573 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -10.079 3.940 1.859 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -8.985 4.926 2.807 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -9.351 1.226 3.132 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -10.472 1.288 4.513 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -11.027 1.773 2.893 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -7.785 3.754 1.023 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -7.235 3.190 2.619 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -8.346 2.188 1.655 1.00 2.53 H new ATOM 685 N GLN A 47 -12.550 2.752 5.807 1.00 3.62 N ATOM 686 CA GLN A 47 -13.061 2.089 7.019 1.00 4.26 C ATOM 687 C GLN A 47 -12.869 0.581 6.883 1.00 4.05 C ATOM 688 O GLN A 47 -13.170 -0.006 5.844 1.00 3.59 O ATOM 689 CB GLN A 47 -14.546 2.409 7.208 1.00 4.89 C ATOM 690 CG GLN A 47 -15.101 2.194 8.631 1.00 5.73 C ATOM 691 CD GLN A 47 -16.611 2.379 8.667 1.00 6.34 C ATOM 692 OE1 GLN A 47 -17.367 1.442 8.479 1.00 6.66 O ATOM 693 NE2 GLN A 47 -17.043 3.602 8.907 1.00 6.79 N ATOM 0 H GLN A 47 -13.189 2.737 5.012 1.00 3.62 H new ATOM 0 HA GLN A 47 -12.513 2.452 7.888 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -14.714 3.448 6.926 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -15.122 1.794 6.516 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -14.847 1.192 8.976 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -14.629 2.897 9.318 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -16.375 4.358 9.059 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -18.045 3.792 8.941 1.00 6.79 H new ATOM 702 N CYS A 48 -12.358 -0.020 7.922 1.00 4.51 N ATOM 703 CA CYS A 48 -12.057 -1.433 7.953 1.00 4.51 C ATOM 704 C CYS A 48 -13.309 -2.296 8.030 1.00 4.78 C ATOM 705 O CYS A 48 -14.170 -2.090 8.889 1.00 5.43 O ATOM 706 CB CYS A 48 -11.149 -1.745 9.116 1.00 5.18 C ATOM 707 SG CYS A 48 -10.576 -3.442 9.137 1.00 5.33 S ATOM 0 H CYS A 48 -12.133 0.465 8.791 1.00 4.51 H new ATOM 0 HA CYS A 48 -11.555 -1.672 7.015 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -10.287 -1.079 9.083 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -11.678 -1.536 10.046 1.00 5.18 H new ATOM 0 HG CYS A 48 -9.801 -3.626 10.165 1.00 5.33 H new ATOM 713 N LYS A 49 -13.332 -3.300 7.151 1.00 4.37 N ATOM 714 CA LYS A 49 -14.402 -4.292 6.965 1.00 4.60 C ATOM 715 C LYS A 49 -14.784 -4.990 8.269 1.00 5.45 C ATOM 716 O LYS A 49 -15.918 -5.434 8.438 1.00 5.91 O ATOM 717 CB LYS A 49 -13.856 -5.394 6.074 1.00 4.03 C ATOM 718 CG LYS A 49 -14.911 -6.049 5.243 1.00 4.13 C ATOM 719 CD LYS A 49 -14.755 -7.546 5.138 1.00 4.80 C ATOM 720 CE LYS A 49 -14.919 -8.220 6.497 1.00 5.08 C ATOM 721 NZ LYS A 49 -14.893 -9.690 6.396 1.00 5.64 N ATOM 0 H LYS A 49 -12.556 -3.455 6.507 1.00 4.37 H new ATOM 0 HA LYS A 49 -15.267 -3.767 6.559 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -13.091 -4.978 5.418 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -13.370 -6.147 6.694 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -15.889 -5.823 5.668 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -14.892 -5.619 4.242 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -15.494 -7.942 4.442 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -13.773 -7.783 4.729 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -14.122 -7.889 7.163 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -15.861 -7.905 6.946 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -15.008 -10.105 7.343 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -15.669 -10.010 5.781 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -13.984 -9.994 5.992 1.00 5.64 H new ATOM 735 N VAL A 50 -13.817 -5.107 9.171 1.00 5.76 N ATOM 736 CA VAL A 50 -13.978 -5.882 10.402 1.00 6.62 C ATOM 737 C VAL A 50 -15.053 -5.305 11.308 1.00 7.31 C ATOM 738 O VAL A 50 -15.667 -6.030 12.079 1.00 7.94 O ATOM 739 CB VAL A 50 -12.634 -6.010 11.197 1.00 6.99 C ATOM 740 CG1 VAL A 50 -11.541 -6.563 10.304 1.00 6.73 C ATOM 741 CG2 VAL A 50 -12.193 -4.689 11.837 1.00 7.56 C ATOM 0 H VAL A 50 -12.901 -4.670 9.073 1.00 5.76 H new ATOM 0 HA VAL A 50 -14.291 -6.877 10.086 1.00 6.62 H new ATOM 0 HB VAL A 50 -12.816 -6.707 12.015 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -10.614 -6.646 10.872 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -11.832 -7.548 9.940 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -11.389 -5.893 9.457 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -11.256 -4.840 12.374 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -12.049 -3.938 11.060 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -12.959 -4.348 12.533 1.00 7.56 H new ATOM 751 N CYS A 51 -15.265 -4.006 11.207 1.00 7.22 N ATOM 752 CA CYS A 51 -16.235 -3.335 12.022 1.00 7.91 C ATOM 753 C CYS A 51 -16.426 -1.903 11.535 1.00 7.66 C ATOM 754 O CYS A 51 -17.375 -1.612 10.820 1.00 7.62 O ATOM 755 CB CYS A 51 -15.809 -3.359 13.515 1.00 8.65 C ATOM 756 SG CYS A 51 -16.991 -2.605 14.657 1.00 9.28 S ATOM 0 H CYS A 51 -14.767 -3.397 10.558 1.00 7.22 H new ATOM 0 HA CYS A 51 -17.186 -3.860 11.937 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -15.647 -4.394 13.815 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -14.853 -2.845 13.613 1.00 8.65 H new ATOM 0 HG CYS A 51 -16.533 -2.684 15.871 1.00 9.28 H new ATOM 762 N MET A 52 -15.478 -1.030 11.875 1.00 7.53 N ATOM 763 CA MET A 52 -15.612 0.386 11.552 1.00 7.36 C ATOM 764 C MET A 52 -14.293 1.121 11.866 1.00 7.19 C ATOM 765 O MET A 52 -14.277 2.240 12.352 1.00 7.51 O ATOM 766 CB MET A 52 -16.778 0.947 12.389 1.00 8.14 C ATOM 767 CG MET A 52 -17.153 2.384 12.115 1.00 8.25 C ATOM 768 SD MET A 52 -18.528 2.954 13.137 1.00 9.18 S ATOM 769 CE MET A 52 -18.744 4.620 12.515 1.00 9.44 C ATOM 0 H MET A 52 -14.620 -1.276 12.368 1.00 7.53 H new ATOM 0 HA MET A 52 -15.821 0.529 10.492 1.00 7.36 H new ATOM 0 HB2 MET A 52 -17.656 0.324 12.218 1.00 8.14 H new ATOM 0 HB3 MET A 52 -16.521 0.853 13.444 1.00 8.14 H new ATOM 0 HG2 MET A 52 -16.286 3.021 12.291 1.00 8.25 H new ATOM 0 HG3 MET A 52 -17.419 2.491 11.063 1.00 8.25 H new ATOM 0 HE1 MET A 52 -19.561 5.105 13.050 1.00 9.44 H new ATOM 0 HE2 MET A 52 -17.825 5.187 12.665 1.00 9.44 H new ATOM 0 HE3 MET A 52 -18.978 4.584 11.451 1.00 9.44 H new ATOM 779 N GLN A 53 -13.175 0.483 11.562 1.00 6.77 N ATOM 780 CA GLN A 53 -11.855 1.087 11.871 1.00 6.78 C ATOM 781 C GLN A 53 -11.397 1.853 10.676 1.00 5.99 C ATOM 782 O GLN A 53 -12.145 1.972 9.742 1.00 5.51 O ATOM 783 CB GLN A 53 -10.843 0.014 12.257 1.00 7.00 C ATOM 784 CG GLN A 53 -11.386 -0.902 13.306 1.00 7.73 C ATOM 785 CD GLN A 53 -11.837 -0.163 14.562 1.00 8.54 C ATOM 786 OE1 GLN A 53 -11.057 0.035 15.498 1.00 9.11 O ATOM 787 NE2 GLN A 53 -13.088 0.256 14.564 1.00 8.65 N ATOM 0 H GLN A 53 -13.135 -0.432 11.112 1.00 6.77 H new ATOM 0 HA GLN A 53 -11.947 1.760 12.723 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -10.570 -0.564 11.374 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -9.932 0.487 12.623 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -12.229 -1.458 12.895 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -10.623 -1.632 13.574 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -13.691 0.065 13.764 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -13.452 0.771 15.366 1.00 8.65 H new ATOM 796 N THR A 54 -10.205 2.362 10.669 1.00 5.92 N ATOM 797 CA THR A 54 -9.809 3.137 9.532 1.00 5.23 C ATOM 798 C THR A 54 -8.370 2.858 9.109 1.00 5.04 C ATOM 799 O THR A 54 -7.571 2.287 9.874 1.00 5.63 O ATOM 800 CB THR A 54 -10.052 4.673 9.766 1.00 5.45 C ATOM 801 OG1 THR A 54 -9.695 5.451 8.605 1.00 4.93 O ATOM 802 CG2 THR A 54 -9.265 5.156 10.965 1.00 5.93 C ATOM 0 H THR A 54 -9.509 2.262 11.408 1.00 5.92 H new ATOM 0 HA THR A 54 -10.446 2.823 8.705 1.00 5.23 H new ATOM 0 HB THR A 54 -11.117 4.810 9.952 1.00 5.45 H new ATOM 0 HG1 THR A 54 -10.496 5.881 8.240 1.00 4.93 H new ATOM 0 HG21 THR A 54 -9.444 6.221 11.113 1.00 5.93 H new ATOM 0 HG22 THR A 54 -9.581 4.608 11.853 1.00 5.93 H new ATOM 0 HG23 THR A 54 -8.202 4.987 10.794 1.00 5.93 H new ATOM 810 N PHE A 55 -8.084 3.238 7.890 1.00 4.34 N ATOM 811 CA PHE A 55 -6.809 3.129 7.246 1.00 4.27 C ATOM 812 C PHE A 55 -6.630 4.384 6.436 1.00 3.93 C ATOM 813 O PHE A 55 -7.615 4.945 5.948 1.00 3.54 O ATOM 814 CB PHE A 55 -6.765 1.916 6.301 1.00 3.91 C ATOM 815 CG PHE A 55 -6.849 0.585 6.992 1.00 4.29 C ATOM 816 CD1 PHE A 55 -5.725 0.042 7.585 1.00 4.24 C ATOM 817 CD2 PHE A 55 -8.045 -0.132 7.037 1.00 4.83 C ATOM 818 CE1 PHE A 55 -5.776 -1.187 8.221 1.00 4.63 C ATOM 819 CE2 PHE A 55 -8.092 -1.357 7.673 1.00 5.27 C ATOM 820 CZ PHE A 55 -6.960 -1.882 8.273 1.00 5.13 C ATOM 0 H PHE A 55 -8.787 3.660 7.284 1.00 4.34 H new ATOM 0 HA PHE A 55 -6.023 3.000 7.990 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -7.588 1.995 5.590 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -5.841 1.954 5.724 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -4.792 0.585 7.552 1.00 4.24 H new ATOM 0 HD2 PHE A 55 -8.934 0.271 6.575 1.00 4.83 H new ATOM 0 HE1 PHE A 55 -4.887 -1.598 8.675 1.00 4.63 H new ATOM 0 HE2 PHE A 55 -9.019 -1.910 7.703 1.00 5.27 H new ATOM 0 HZ PHE A 55 -7.008 -2.834 8.780 1.00 5.13 H new ATOM 830 N ILE A 56 -5.420 4.825 6.282 1.00 4.24 N ATOM 831 CA ILE A 56 -5.149 6.063 5.555 1.00 4.10 C ATOM 832 C ILE A 56 -5.401 5.912 4.053 1.00 3.68 C ATOM 833 O ILE A 56 -5.045 4.897 3.446 1.00 3.75 O ATOM 834 CB ILE A 56 -3.694 6.572 5.813 1.00 4.78 C ATOM 835 CG1 ILE A 56 -3.402 7.908 5.092 1.00 4.73 C ATOM 836 CG2 ILE A 56 -2.659 5.513 5.451 1.00 5.23 C ATOM 837 CD1 ILE A 56 -4.268 9.068 5.551 1.00 4.53 C ATOM 0 H ILE A 56 -4.590 4.356 6.645 1.00 4.24 H new ATOM 0 HA ILE A 56 -5.847 6.808 5.938 1.00 4.10 H new ATOM 0 HB ILE A 56 -3.616 6.764 6.883 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -2.355 8.169 5.245 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -3.542 7.767 4.020 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -1.659 5.901 5.643 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -2.824 4.621 6.055 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -2.753 5.258 4.395 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -3.998 9.966 4.995 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -5.317 8.832 5.372 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -4.111 9.240 6.616 1.00 4.53 H new ATOM 849 N CYS A 57 -6.045 6.904 3.464 1.00 3.44 N ATOM 850 CA CYS A 57 -6.246 6.924 2.055 1.00 3.38 C ATOM 851 C CYS A 57 -4.999 7.447 1.343 1.00 3.93 C ATOM 852 O CYS A 57 -4.909 8.608 0.970 1.00 4.21 O ATOM 853 CB CYS A 57 -7.526 7.691 1.655 1.00 3.28 C ATOM 854 SG CYS A 57 -7.640 9.386 2.311 1.00 4.03 S ATOM 0 H CYS A 57 -6.435 7.706 3.959 1.00 3.44 H new ATOM 0 HA CYS A 57 -6.406 5.898 1.725 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -7.582 7.733 0.567 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -8.393 7.125 1.997 1.00 3.28 H new ATOM 0 HG CYS A 57 -8.750 9.932 1.911 1.00 4.03 H new ATOM 860 N THR A 58 -4.002 6.576 1.254 1.00 4.31 N ATOM 861 CA THR A 58 -2.754 6.837 0.537 1.00 5.03 C ATOM 862 C THR A 58 -3.025 7.041 -0.994 1.00 5.13 C ATOM 863 O THR A 58 -2.145 7.420 -1.769 1.00 5.79 O ATOM 864 CB THR A 58 -1.835 5.620 0.734 1.00 5.61 C ATOM 865 OG1 THR A 58 -1.859 5.245 2.120 1.00 6.01 O ATOM 866 CG2 THR A 58 -0.395 5.948 0.344 1.00 5.89 C ATOM 0 H THR A 58 -4.035 5.652 1.684 1.00 4.31 H new ATOM 0 HA THR A 58 -2.291 7.745 0.924 1.00 5.03 H new ATOM 0 HB THR A 58 -2.193 4.808 0.100 1.00 5.61 H new ATOM 0 HG1 THR A 58 -1.278 4.468 2.259 1.00 6.01 H new ATOM 0 HG21 THR A 58 0.232 5.069 0.494 1.00 5.89 H new ATOM 0 HG22 THR A 58 -0.360 6.244 -0.704 1.00 5.89 H new ATOM 0 HG23 THR A 58 -0.027 6.766 0.964 1.00 5.89 H new ATOM 874 N THR A 59 -4.242 6.777 -1.395 1.00 4.66 N ATOM 875 CA THR A 59 -4.666 6.910 -2.762 1.00 4.98 C ATOM 876 C THR A 59 -6.140 7.360 -2.696 1.00 4.60 C ATOM 877 O THR A 59 -6.713 7.354 -1.611 1.00 4.34 O ATOM 878 CB THR A 59 -4.502 5.535 -3.502 1.00 5.47 C ATOM 879 OG1 THR A 59 -3.148 5.063 -3.329 1.00 6.19 O ATOM 880 CG2 THR A 59 -4.766 5.659 -5.005 1.00 5.90 C ATOM 0 H THR A 59 -4.979 6.457 -0.767 1.00 4.66 H new ATOM 0 HA THR A 59 -4.072 7.633 -3.320 1.00 4.98 H new ATOM 0 HB THR A 59 -5.227 4.843 -3.073 1.00 5.47 H new ATOM 0 HG1 THR A 59 -3.040 4.204 -3.788 1.00 6.19 H new ATOM 0 HG21 THR A 59 -4.642 4.685 -5.478 1.00 5.90 H new ATOM 0 HG22 THR A 59 -5.784 6.014 -5.168 1.00 5.90 H new ATOM 0 HG23 THR A 59 -4.061 6.367 -5.441 1.00 5.90 H new ATOM 888 N SER A 60 -6.761 7.701 -3.822 1.00 4.93 N ATOM 889 CA SER A 60 -8.106 8.250 -3.839 1.00 5.08 C ATOM 890 C SER A 60 -9.181 7.173 -3.565 1.00 4.91 C ATOM 891 O SER A 60 -10.351 7.409 -3.818 1.00 5.44 O ATOM 892 CB SER A 60 -8.329 8.846 -5.221 1.00 5.82 C ATOM 893 OG SER A 60 -7.247 9.690 -5.584 1.00 6.47 O ATOM 0 H SER A 60 -6.342 7.603 -4.747 1.00 4.93 H new ATOM 0 HA SER A 60 -8.198 8.998 -3.051 1.00 5.08 H new ATOM 0 HB2 SER A 60 -8.435 8.047 -5.954 1.00 5.82 H new ATOM 0 HB3 SER A 60 -9.259 9.414 -5.232 1.00 5.82 H new ATOM 0 HG SER A 60 -7.408 10.062 -6.476 1.00 6.47 H new ATOM 899 N GLU A 61 -8.751 6.003 -3.034 1.00 4.39 N ATOM 900 CA GLU A 61 -9.607 4.828 -2.752 1.00 4.24 C ATOM 901 C GLU A 61 -10.226 4.244 -4.032 1.00 4.81 C ATOM 902 O GLU A 61 -9.974 3.107 -4.385 1.00 4.86 O ATOM 903 CB GLU A 61 -10.730 5.141 -1.743 1.00 4.06 C ATOM 904 CG GLU A 61 -11.656 3.955 -1.545 1.00 4.21 C ATOM 905 CD GLU A 61 -12.942 4.284 -0.842 1.00 4.27 C ATOM 906 OE1 GLU A 61 -13.518 5.340 -1.120 1.00 4.60 O ATOM 907 OE2 GLU A 61 -13.304 3.560 0.085 1.00 4.34 O ATOM 0 H GLU A 61 -7.774 5.848 -2.784 1.00 4.39 H new ATOM 0 HA GLU A 61 -8.942 4.087 -2.309 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -10.291 5.423 -0.786 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -11.306 5.997 -2.094 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -11.888 3.524 -2.519 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -11.130 3.189 -0.975 1.00 4.21 H new ATOM 914 N VAL A 62 -11.025 5.037 -4.713 1.00 5.34 N ATOM 915 CA VAL A 62 -11.754 4.621 -5.897 1.00 6.05 C ATOM 916 C VAL A 62 -10.800 4.191 -6.990 1.00 6.40 C ATOM 917 O VAL A 62 -11.128 3.359 -7.806 1.00 6.81 O ATOM 918 CB VAL A 62 -12.643 5.757 -6.427 1.00 6.66 C ATOM 919 CG1 VAL A 62 -11.847 6.776 -7.202 1.00 7.23 C ATOM 920 CG2 VAL A 62 -13.841 5.239 -7.193 1.00 7.09 C ATOM 0 H VAL A 62 -11.191 6.010 -4.455 1.00 5.34 H new ATOM 0 HA VAL A 62 -12.384 3.778 -5.611 1.00 6.05 H new ATOM 0 HB VAL A 62 -13.048 6.278 -5.559 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -12.512 7.562 -7.559 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -11.085 7.211 -6.555 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -11.367 6.292 -8.053 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -14.438 6.080 -7.547 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -13.501 4.651 -8.046 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -14.448 4.613 -6.539 1.00 7.09 H new ATOM 930 N LYS A 63 -9.610 4.762 -6.976 1.00 6.35 N ATOM 931 CA LYS A 63 -8.606 4.415 -7.973 1.00 6.86 C ATOM 932 C LYS A 63 -8.211 2.939 -7.728 1.00 6.61 C ATOM 933 O LYS A 63 -8.081 2.117 -8.660 1.00 7.11 O ATOM 934 CB LYS A 63 -7.389 5.356 -7.832 1.00 7.01 C ATOM 935 CG LYS A 63 -6.535 5.509 -9.091 1.00 7.83 C ATOM 936 CD LYS A 63 -6.006 4.195 -9.597 1.00 8.08 C ATOM 937 CE LYS A 63 -5.277 4.370 -10.906 1.00 8.93 C ATOM 938 NZ LYS A 63 -4.840 3.077 -11.468 1.00 9.36 N ATOM 0 H LYS A 63 -9.314 5.461 -6.295 1.00 6.35 H new ATOM 0 HA LYS A 63 -8.990 4.531 -8.987 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -7.745 6.342 -7.532 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -6.756 4.986 -7.025 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -7.129 5.982 -9.873 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -5.699 6.175 -8.879 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -5.333 3.762 -8.857 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -6.830 3.494 -9.727 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -5.928 4.875 -11.620 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -4.410 5.013 -10.756 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -4.343 3.239 -12.367 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -4.199 2.606 -10.798 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -5.670 2.473 -11.635 1.00 9.36 H new ATOM 952 N CYS A 64 -8.069 2.614 -6.470 1.00 5.90 N ATOM 953 CA CYS A 64 -7.778 1.258 -6.048 1.00 5.63 C ATOM 954 C CYS A 64 -8.970 0.397 -6.385 1.00 5.60 C ATOM 955 O CYS A 64 -8.822 -0.761 -6.770 1.00 5.71 O ATOM 956 CB CYS A 64 -7.501 1.223 -4.545 1.00 4.97 C ATOM 957 SG CYS A 64 -6.218 2.384 -4.013 1.00 4.95 S ATOM 0 H CYS A 64 -8.151 3.280 -5.702 1.00 5.90 H new ATOM 0 HA CYS A 64 -6.892 0.884 -6.561 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -8.424 1.445 -4.009 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -7.204 0.213 -4.263 1.00 4.97 H new ATOM 0 HG CYS A 64 -6.052 2.288 -2.727 1.00 4.95 H new ATOM 963 N ARG A 65 -10.171 1.009 -6.295 1.00 5.62 N ATOM 964 CA ARG A 65 -11.386 0.320 -6.616 1.00 5.84 C ATOM 965 C ARG A 65 -11.415 -0.119 -8.054 1.00 6.60 C ATOM 966 O ARG A 65 -11.874 -1.189 -8.342 1.00 6.69 O ATOM 967 CB ARG A 65 -12.659 1.094 -6.270 1.00 5.99 C ATOM 968 CG ARG A 65 -12.855 1.405 -4.793 1.00 5.98 C ATOM 969 CD ARG A 65 -14.223 2.063 -4.571 1.00 6.32 C ATOM 970 NE ARG A 65 -14.450 2.485 -3.179 1.00 6.70 N ATOM 971 CZ ARG A 65 -15.659 2.791 -2.652 1.00 7.13 C ATOM 972 NH1 ARG A 65 -16.763 2.640 -3.383 1.00 7.25 N ATOM 973 NH2 ARG A 65 -15.752 3.248 -1.413 1.00 7.69 N ATOM 0 H ARG A 65 -10.298 1.977 -6.001 1.00 5.62 H new ATOM 0 HA ARG A 65 -11.381 -0.561 -5.974 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -12.654 2.033 -6.824 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -13.518 0.522 -6.620 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -12.784 0.488 -4.208 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -12.063 2.068 -4.444 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -14.311 2.931 -5.225 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -15.006 1.363 -4.863 1.00 6.32 H new ATOM 0 HE ARG A 65 -13.637 2.552 -2.567 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -16.697 2.294 -4.340 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -17.674 2.871 -2.985 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -14.910 3.371 -0.850 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -16.665 3.477 -1.021 1.00 7.69 H new ATOM 987 N GLU A 66 -10.881 0.709 -8.951 1.00 7.20 N ATOM 988 CA GLU A 66 -10.866 0.391 -10.381 1.00 8.03 C ATOM 989 C GLU A 66 -10.177 -0.937 -10.588 1.00 8.03 C ATOM 990 O GLU A 66 -10.705 -1.849 -11.242 1.00 8.42 O ATOM 991 CB GLU A 66 -10.092 1.428 -11.187 1.00 8.67 C ATOM 992 CG GLU A 66 -10.412 2.874 -10.897 1.00 8.45 C ATOM 993 CD GLU A 66 -9.685 3.785 -11.855 1.00 9.17 C ATOM 994 OE1 GLU A 66 -8.428 3.809 -11.826 1.00 9.78 O ATOM 995 OE2 GLU A 66 -10.347 4.461 -12.670 1.00 9.24 O ATOM 0 H GLU A 66 -10.453 1.604 -8.715 1.00 7.20 H new ATOM 0 HA GLU A 66 -11.902 0.371 -10.718 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -9.027 1.272 -11.013 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -10.273 1.243 -12.246 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -11.487 3.037 -10.978 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -10.129 3.116 -9.872 1.00 8.45 H new ATOM 1002 N HIS A 67 -8.997 -1.044 -9.991 1.00 7.64 N ATOM 1003 CA HIS A 67 -8.208 -2.252 -10.102 1.00 7.74 C ATOM 1004 C HIS A 67 -8.867 -3.410 -9.367 1.00 7.19 C ATOM 1005 O HIS A 67 -8.753 -4.560 -9.781 1.00 7.42 O ATOM 1006 CB HIS A 67 -6.760 -2.039 -9.594 1.00 7.65 C ATOM 1007 CG HIS A 67 -5.911 -3.283 -9.652 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -5.245 -3.696 -10.789 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -5.652 -4.218 -8.707 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -4.621 -4.839 -10.534 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -4.852 -5.171 -9.279 1.00 8.28 N ATOM 0 H HIS A 67 -8.571 -0.308 -9.428 1.00 7.64 H new ATOM 0 HA HIS A 67 -8.156 -2.504 -11.161 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -6.286 -1.258 -10.189 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -6.794 -1.680 -8.565 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -6.011 -4.213 -7.688 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -4.024 -5.402 -11.236 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -4.493 -6.003 -8.810 1.00 8.28 H new ATOM 1020 N ALA A 68 -9.552 -3.101 -8.307 1.00 6.53 N ATOM 1021 CA ALA A 68 -10.148 -4.112 -7.465 1.00 6.01 C ATOM 1022 C ALA A 68 -11.392 -4.691 -8.060 1.00 6.43 C ATOM 1023 O ALA A 68 -11.559 -5.886 -8.054 1.00 6.43 O ATOM 1024 CB ALA A 68 -10.434 -3.571 -6.102 1.00 5.28 C ATOM 0 H ALA A 68 -9.717 -2.144 -7.996 1.00 6.53 H new ATOM 0 HA ALA A 68 -9.419 -4.918 -7.383 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -10.882 -4.352 -5.487 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -9.505 -3.235 -5.641 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -11.124 -2.731 -6.181 1.00 5.28 H new ATOM 1030 N GLU A 69 -12.260 -3.856 -8.587 1.00 6.88 N ATOM 1031 CA GLU A 69 -13.519 -4.337 -9.153 1.00 7.44 C ATOM 1032 C GLU A 69 -13.225 -5.248 -10.356 1.00 8.10 C ATOM 1033 O GLU A 69 -13.925 -6.234 -10.601 1.00 8.50 O ATOM 1034 CB GLU A 69 -14.420 -3.170 -9.575 1.00 7.93 C ATOM 1035 CG GLU A 69 -14.679 -2.121 -8.484 1.00 7.64 C ATOM 1036 CD GLU A 69 -15.218 -2.676 -7.181 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -16.459 -2.871 -7.077 1.00 7.77 O ATOM 1038 OE2 GLU A 69 -14.410 -2.978 -6.277 1.00 7.78 O ATOM 0 H GLU A 69 -12.127 -2.846 -8.640 1.00 6.88 H new ATOM 0 HA GLU A 69 -14.049 -4.904 -8.388 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -13.968 -2.674 -10.434 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -15.378 -3.572 -9.906 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -13.748 -1.593 -8.280 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -15.385 -1.385 -8.868 1.00 7.64 H new ATOM 1045 N ALA A 70 -12.136 -4.927 -11.064 1.00 8.29 N ATOM 1046 CA ALA A 70 -11.707 -5.678 -12.223 1.00 8.98 C ATOM 1047 C ALA A 70 -10.766 -6.838 -11.833 1.00 8.74 C ATOM 1048 O ALA A 70 -10.176 -7.492 -12.712 1.00 9.31 O ATOM 1049 CB ALA A 70 -10.996 -4.746 -13.184 1.00 9.41 C ATOM 0 H ALA A 70 -11.534 -4.135 -10.839 1.00 8.29 H new ATOM 0 HA ALA A 70 -12.589 -6.110 -12.697 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -10.670 -5.306 -14.060 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -11.677 -3.953 -13.493 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -10.129 -4.307 -12.691 1.00 9.41 H new ATOM 1055 N LYS A 71 -10.621 -7.082 -10.538 1.00 7.94 N ATOM 1056 CA LYS A 71 -9.765 -8.148 -10.033 1.00 7.72 C ATOM 1057 C LYS A 71 -10.345 -8.798 -8.802 1.00 7.00 C ATOM 1058 O LYS A 71 -11.068 -9.788 -8.909 1.00 7.10 O ATOM 1059 CB LYS A 71 -8.313 -7.674 -9.781 1.00 7.70 C ATOM 1060 CG LYS A 71 -7.490 -7.483 -11.042 1.00 8.55 C ATOM 1061 CD LYS A 71 -7.159 -8.841 -11.663 1.00 9.28 C ATOM 1062 CE LYS A 71 -6.469 -8.704 -13.009 1.00 10.04 C ATOM 1063 NZ LYS A 71 -7.376 -8.159 -14.047 1.00 10.32 N ATOM 0 H LYS A 71 -11.092 -6.548 -9.808 1.00 7.94 H new ATOM 0 HA LYS A 71 -9.723 -8.902 -10.819 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -8.341 -6.732 -9.233 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -7.812 -8.400 -9.141 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -8.041 -6.872 -11.757 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -6.570 -6.947 -10.808 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -6.518 -9.403 -10.984 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -8.077 -9.417 -11.784 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -5.602 -8.051 -12.907 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -6.099 -9.679 -13.327 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -7.507 -8.865 -14.799 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -8.297 -7.933 -13.620 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -6.961 -7.296 -14.452 1.00 10.32 H new ATOM 1077 N HIS A 72 -10.067 -8.203 -7.629 1.00 6.33 N ATOM 1078 CA HIS A 72 -10.495 -8.726 -6.315 1.00 5.62 C ATOM 1079 C HIS A 72 -10.302 -10.264 -6.200 1.00 5.65 C ATOM 1080 O HIS A 72 -11.252 -10.994 -5.957 1.00 5.60 O ATOM 1081 CB HIS A 72 -11.940 -8.263 -5.904 1.00 5.47 C ATOM 1082 CG HIS A 72 -13.078 -8.656 -6.842 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -13.592 -9.925 -6.914 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -13.765 -7.930 -7.759 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -14.543 -9.968 -7.820 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -14.669 -8.766 -8.353 1.00 7.47 N ATOM 0 H HIS A 72 -9.533 -7.336 -7.563 1.00 6.33 H new ATOM 0 HA HIS A 72 -9.826 -8.275 -5.582 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -12.159 -8.667 -4.916 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -11.936 -7.177 -5.810 1.00 5.47 H new ATOM 0 HD1 HIS A 72 -13.283 -10.716 -6.350 1.00 6.44 H new ATOM 0 HD2 HIS A 72 -13.624 -6.882 -7.980 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -15.124 -10.839 -8.084 1.00 7.21 H new ATOM 1095 N PRO A 73 -9.038 -10.758 -6.387 1.00 5.90 N ATOM 1096 CA PRO A 73 -8.737 -12.194 -6.403 1.00 6.06 C ATOM 1097 C PRO A 73 -9.209 -12.931 -5.160 1.00 5.49 C ATOM 1098 O PRO A 73 -9.650 -14.064 -5.262 1.00 5.49 O ATOM 1099 CB PRO A 73 -7.211 -12.249 -6.505 1.00 6.60 C ATOM 1100 CG PRO A 73 -6.841 -10.970 -7.147 1.00 6.81 C ATOM 1101 CD PRO A 73 -7.814 -9.955 -6.611 1.00 6.21 C ATOM 0 HA PRO A 73 -9.256 -12.688 -7.224 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -6.750 -12.349 -5.522 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -6.883 -13.102 -7.099 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -5.814 -10.694 -6.908 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -6.907 -11.042 -8.233 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -7.455 -9.499 -5.688 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -7.986 -9.146 -7.321 1.00 6.21 H new ATOM 1109 N LYS A 74 -9.121 -12.280 -3.983 1.00 5.12 N ATOM 1110 CA LYS A 74 -9.526 -12.943 -2.740 1.00 4.75 C ATOM 1111 C LYS A 74 -9.549 -12.006 -1.536 1.00 4.46 C ATOM 1112 O LYS A 74 -10.471 -12.068 -0.737 1.00 4.75 O ATOM 1113 CB LYS A 74 -8.621 -14.159 -2.449 1.00 5.23 C ATOM 1114 CG LYS A 74 -7.124 -13.859 -2.224 1.00 5.74 C ATOM 1115 CD LYS A 74 -6.390 -15.203 -2.053 1.00 6.36 C ATOM 1116 CE LYS A 74 -4.907 -15.063 -1.776 1.00 6.91 C ATOM 1117 NZ LYS A 74 -4.250 -16.393 -1.612 1.00 7.32 N ATOM 0 H LYS A 74 -8.783 -11.324 -3.873 1.00 5.12 H new ATOM 0 HA LYS A 74 -10.551 -13.280 -2.897 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -9.005 -14.667 -1.564 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -8.709 -14.858 -3.281 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -6.715 -13.306 -3.070 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -6.989 -13.236 -1.340 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -6.852 -15.756 -1.235 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -6.526 -15.797 -2.956 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -4.433 -14.521 -2.594 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -4.759 -14.470 -0.873 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -3.236 -16.258 -1.424 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -4.686 -16.900 -0.815 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -4.370 -16.949 -2.483 1.00 7.32 H new ATOM 1131 N ALA A 75 -8.542 -11.127 -1.459 1.00 4.19 N ATOM 1132 CA ALA A 75 -8.290 -10.250 -0.303 1.00 4.02 C ATOM 1133 C ALA A 75 -7.663 -11.070 0.828 1.00 4.43 C ATOM 1134 O ALA A 75 -8.288 -11.909 1.440 1.00 4.52 O ATOM 1135 CB ALA A 75 -9.497 -9.393 0.125 1.00 3.36 C ATOM 0 H ALA A 75 -7.865 -11.001 -2.212 1.00 4.19 H new ATOM 0 HA ALA A 75 -7.570 -9.491 -0.609 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -9.221 -8.779 0.982 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -9.797 -8.749 -0.701 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -10.327 -10.044 0.397 1.00 3.36 H new ATOM 1141 N ASP A 76 -6.397 -10.806 1.036 1.00 5.01 N ATOM 1142 CA ASP A 76 -5.511 -11.605 1.902 1.00 5.63 C ATOM 1143 C ASP A 76 -5.599 -11.106 3.350 1.00 5.81 C ATOM 1144 O ASP A 76 -6.585 -11.340 4.050 1.00 5.63 O ATOM 1145 CB ASP A 76 -4.060 -11.439 1.386 1.00 6.39 C ATOM 1146 CG ASP A 76 -3.962 -11.503 -0.113 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -4.269 -10.530 -0.801 1.00 6.82 O ATOM 1148 OD2 ASP A 76 -3.566 -12.589 -0.634 1.00 6.80 O ATOM 0 H ASP A 76 -5.924 -10.012 0.604 1.00 5.01 H new ATOM 0 HA ASP A 76 -5.810 -12.653 1.877 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -3.664 -10.484 1.731 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -3.434 -12.219 1.820 1.00 6.39 H new ATOM 1153 N VAL A 77 -4.562 -10.403 3.793 1.00 6.30 N ATOM 1154 CA VAL A 77 -4.597 -9.713 5.059 1.00 6.58 C ATOM 1155 C VAL A 77 -5.207 -8.354 4.820 1.00 5.93 C ATOM 1156 O VAL A 77 -5.510 -7.611 5.737 1.00 6.00 O ATOM 1157 CB VAL A 77 -3.175 -9.566 5.704 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -2.578 -10.927 6.038 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -2.235 -8.798 4.780 1.00 7.55 C ATOM 0 H VAL A 77 -3.685 -10.301 3.283 1.00 6.30 H new ATOM 0 HA VAL A 77 -5.191 -10.295 5.764 1.00 6.58 H new ATOM 0 HB VAL A 77 -3.293 -9.004 6.631 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -1.592 -10.793 6.484 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -3.227 -11.446 6.743 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -2.487 -11.518 5.127 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -1.255 -8.709 5.250 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -2.137 -9.332 3.835 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -2.640 -7.803 4.594 1.00 7.55 H new ATOM 1169 N VAL A 78 -5.400 -8.072 3.536 1.00 5.38 N ATOM 1170 CA VAL A 78 -6.025 -6.854 3.061 1.00 4.74 C ATOM 1171 C VAL A 78 -7.520 -7.076 2.932 1.00 4.00 C ATOM 1172 O VAL A 78 -8.229 -6.274 2.348 1.00 3.42 O ATOM 1173 CB VAL A 78 -5.455 -6.404 1.687 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -3.948 -6.173 1.770 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -5.782 -7.415 0.596 1.00 4.70 C ATOM 0 H VAL A 78 -5.118 -8.701 2.784 1.00 5.38 H new ATOM 0 HA VAL A 78 -5.813 -6.067 3.785 1.00 4.74 H new ATOM 0 HB VAL A 78 -5.932 -5.460 1.426 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -3.574 -5.859 0.796 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -3.739 -5.397 2.506 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -3.454 -7.098 2.067 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -5.370 -7.072 -0.353 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -5.347 -8.381 0.853 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -6.864 -7.517 0.506 1.00 4.70 H new ATOM 1185 N ALA A 79 -7.999 -8.167 3.535 1.00 4.18 N ATOM 1186 CA ALA A 79 -9.423 -8.500 3.569 1.00 3.76 C ATOM 1187 C ALA A 79 -10.166 -7.542 4.498 1.00 3.69 C ATOM 1188 O ALA A 79 -11.376 -7.637 4.703 1.00 3.56 O ATOM 1189 CB ALA A 79 -9.614 -9.951 3.986 1.00 4.24 C ATOM 0 H ALA A 79 -7.407 -8.846 4.014 1.00 4.18 H new ATOM 0 HA ALA A 79 -9.843 -8.385 2.570 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -10.678 -10.186 4.007 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -9.112 -10.604 3.272 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -9.189 -10.104 4.978 1.00 4.24 H new ATOM 1195 N CYS A 80 -9.402 -6.622 5.048 1.00 4.00 N ATOM 1196 CA CYS A 80 -9.876 -5.548 5.853 1.00 4.07 C ATOM 1197 C CYS A 80 -10.511 -4.490 4.965 1.00 3.33 C ATOM 1198 O CYS A 80 -11.303 -3.682 5.433 1.00 3.38 O ATOM 1199 CB CYS A 80 -8.703 -4.992 6.640 1.00 4.73 C ATOM 1200 SG CYS A 80 -7.294 -4.496 5.613 1.00 5.60 S ATOM 0 H CYS A 80 -8.389 -6.614 4.932 1.00 4.00 H new ATOM 0 HA CYS A 80 -10.639 -5.889 6.553 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -9.041 -4.130 7.216 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -8.371 -5.743 7.356 1.00 4.73 H new ATOM 0 HG CYS A 80 -6.724 -3.451 6.135 1.00 5.60 H new ATOM 1206 N PHE A 81 -10.138 -4.487 3.710 1.00 2.86 N ATOM 1207 CA PHE A 81 -10.797 -3.679 2.716 1.00 2.27 C ATOM 1208 C PHE A 81 -10.504 -4.328 1.371 1.00 2.17 C ATOM 1209 O PHE A 81 -9.477 -4.059 0.755 1.00 2.52 O ATOM 1210 CB PHE A 81 -10.348 -2.209 2.744 1.00 2.41 C ATOM 1211 CG PHE A 81 -11.296 -1.275 2.014 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -12.540 -0.932 2.533 1.00 3.50 C ATOM 1213 CD2 PHE A 81 -10.932 -0.752 0.784 1.00 3.67 C ATOM 1214 CE1 PHE A 81 -13.384 -0.088 1.842 1.00 4.57 C ATOM 1215 CE2 PHE A 81 -11.775 0.091 0.094 1.00 4.68 C ATOM 1216 CZ PHE A 81 -13.064 0.449 0.735 1.00 5.13 C ATOM 0 H PHE A 81 -9.366 -5.047 3.348 1.00 2.86 H new ATOM 0 HA PHE A 81 -11.868 -3.644 2.916 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -10.257 -1.884 3.781 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -9.357 -2.131 2.297 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -12.849 -1.331 3.488 1.00 3.50 H new ATOM 0 HD2 PHE A 81 -9.973 -1.009 0.360 1.00 3.67 H new ATOM 0 HE1 PHE A 81 -14.357 0.126 2.259 1.00 4.57 H new ATOM 0 HE2 PHE A 81 -11.507 0.477 -0.878 1.00 4.68 H new ATOM 0 HZ PHE A 81 -13.726 1.161 0.265 1.00 5.13 H new ATOM 1226 N PRO A 82 -11.394 -5.250 0.918 1.00 2.09 N ATOM 1227 CA PRO A 82 -11.173 -6.089 -0.294 1.00 2.39 C ATOM 1228 C PRO A 82 -11.037 -5.327 -1.596 1.00 2.74 C ATOM 1229 O PRO A 82 -10.926 -5.931 -2.657 1.00 3.27 O ATOM 1230 CB PRO A 82 -12.393 -7.007 -0.332 1.00 2.47 C ATOM 1231 CG PRO A 82 -12.953 -6.968 1.046 1.00 2.41 C ATOM 1232 CD PRO A 82 -12.683 -5.587 1.562 1.00 2.19 C ATOM 0 HA PRO A 82 -10.217 -6.607 -0.214 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -13.123 -6.662 -1.064 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -12.114 -8.022 -0.615 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -14.022 -7.180 1.039 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -12.483 -7.720 1.680 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -13.471 -4.888 1.282 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -12.611 -5.567 2.649 1.00 2.19 H new ATOM 1240 N HIS A 83 -11.022 -4.033 -1.520 1.00 2.68 N ATOM 1241 CA HIS A 83 -10.852 -3.227 -2.707 1.00 3.26 C ATOM 1242 C HIS A 83 -9.396 -2.752 -2.777 1.00 3.66 C ATOM 1243 O HIS A 83 -9.043 -1.904 -3.590 1.00 4.25 O ATOM 1244 CB HIS A 83 -11.824 -2.024 -2.735 1.00 3.25 C ATOM 1245 CG HIS A 83 -13.300 -2.392 -2.601 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -14.146 -2.663 -3.657 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -14.067 -2.523 -1.485 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -15.350 -2.938 -3.199 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -15.323 -2.861 -1.891 1.00 4.19 N ATOM 0 H HIS A 83 -11.125 -3.505 -0.654 1.00 2.68 H new ATOM 0 HA HIS A 83 -11.086 -3.837 -3.579 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -11.559 -1.342 -1.927 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -11.682 -1.482 -3.670 1.00 3.25 H new ATOM 0 HD1 HIS A 83 -13.880 -2.652 -4.642 1.00 3.86 H new ATOM 0 HD2 HIS A 83 -13.740 -2.385 -0.465 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -16.213 -3.185 -3.799 1.00 4.24 H new ATOM 1258 N LEU A 84 -8.557 -3.319 -1.899 1.00 3.56 N ATOM 1259 CA LEU A 84 -7.137 -2.993 -1.868 1.00 4.20 C ATOM 1260 C LEU A 84 -6.283 -4.182 -2.329 1.00 4.81 C ATOM 1261 O LEU A 84 -5.044 -4.097 -2.328 1.00 5.47 O ATOM 1262 CB LEU A 84 -6.702 -2.577 -0.463 1.00 4.05 C ATOM 1263 CG LEU A 84 -7.500 -1.443 0.177 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -6.932 -1.100 1.549 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -7.577 -0.198 -0.724 1.00 3.49 C ATOM 0 H LEU A 84 -8.845 -4.006 -1.202 1.00 3.56 H new ATOM 0 HA LEU A 84 -6.984 -2.160 -2.554 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -6.762 -3.449 0.188 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -5.654 -2.280 -0.502 1.00 4.05 H new ATOM 0 HG LEU A 84 -8.523 -1.796 0.303 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -7.512 -0.290 1.991 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -6.984 -1.977 2.194 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -5.893 -0.787 1.445 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -8.155 0.579 -0.223 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -6.570 0.170 -0.923 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -8.060 -0.459 -1.665 1.00 3.49 H new