USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=18 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 -141:sc= -0.0778 (180deg=-0.499) USER MOD Single : A 45 SER OG : rot 120:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -1.57 F(o=-2.6!,f=-1.6) USER MOD Single : A 48 CYS SG : rot 4:sc= -5.14! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 CYS SG : rot 5:sc= -2.98! USER MOD Single : A 52 MET CE :methyl 160:sc= -0.0899 (180deg=-0.596) USER MOD Single : A 53 GLN :FLIP amide:sc=-0.00495 F(o=-2.4,f=-0.0049) USER MOD Single : A 54 THR OG1 : rot 116:sc= 1.14 USER MOD Single : A 57 CYS SG : rot 25:sc= 0.22 USER MOD Single : A 58 THR OG1 : rot -22:sc= 0.394 USER MOD Single : A 59 THR OG1 : rot 2:sc= 0.609 USER MOD Single : A 60 SER OG : rot 180:sc= 0.00836 USER MOD Single : A 63 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0324) USER MOD Single : A 64 CYS SG : rot -66:sc= -3.63! USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 LYS NZ :NH3+ -139:sc= 0.877 (180deg=-0.333) USER MOD Single : A 72 HIS : no HE2:sc= -1.24 X(o=-1.2,f=-1.4) USER MOD Single : A 74 LYS NZ :NH3+ -128:sc= -1.2 (180deg=-1.43!) USER MOD Single : A 80 CYS SG : rot 180:sc= 0 USER MOD Single : A 83 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -9.174 10.485 7.960 1.00 5.27 N ATOM 639 CA MET A 44 -9.604 9.098 8.321 1.00 5.14 C ATOM 640 C MET A 44 -9.489 8.107 7.156 1.00 4.41 C ATOM 641 O MET A 44 -9.826 6.951 7.304 1.00 4.57 O ATOM 642 CB MET A 44 -11.014 9.042 8.958 1.00 5.83 C ATOM 643 CG MET A 44 -11.148 9.825 10.264 1.00 6.40 C ATOM 644 SD MET A 44 -12.788 9.682 11.020 1.00 6.97 S ATOM 645 CE MET A 44 -13.825 10.376 9.725 1.00 7.62 C ATOM 0 HA MET A 44 -8.894 8.781 9.085 1.00 5.14 H new ATOM 0 HB2 MET A 44 -11.739 9.428 8.241 1.00 5.83 H new ATOM 0 HB3 MET A 44 -11.274 8.000 9.145 1.00 5.83 H new ATOM 0 HG2 MET A 44 -10.398 9.471 10.971 1.00 6.40 H new ATOM 0 HG3 MET A 44 -10.934 10.877 10.073 1.00 6.40 H new ATOM 0 HE1 MET A 44 -14.613 10.980 10.175 1.00 7.62 H new ATOM 0 HE2 MET A 44 -13.219 11.000 9.069 1.00 7.62 H new ATOM 0 HE3 MET A 44 -14.273 9.569 9.146 1.00 7.62 H new ATOM 655 N SER A 45 -9.004 8.587 6.022 1.00 3.91 N ATOM 656 CA SER A 45 -8.753 7.790 4.843 1.00 3.31 C ATOM 657 C SER A 45 -9.949 6.914 4.354 1.00 3.15 C ATOM 658 O SER A 45 -10.781 7.389 3.594 1.00 3.30 O ATOM 659 CB SER A 45 -7.471 7.001 4.996 1.00 3.27 C ATOM 660 OG SER A 45 -6.351 7.865 5.113 1.00 3.82 O ATOM 0 H SER A 45 -8.769 9.572 5.898 1.00 3.91 H new ATOM 0 HA SER A 45 -8.628 8.505 4.030 1.00 3.31 H new ATOM 0 HB2 SER A 45 -7.536 6.363 5.877 1.00 3.27 H new ATOM 0 HB3 SER A 45 -7.340 6.344 4.136 1.00 3.27 H new ATOM 0 HG SER A 45 -5.905 7.707 5.971 1.00 3.82 H new ATOM 666 N ILE A 46 -10.022 5.664 4.808 1.00 3.06 N ATOM 667 CA ILE A 46 -11.068 4.735 4.371 1.00 2.90 C ATOM 668 C ILE A 46 -11.679 4.069 5.596 1.00 3.39 C ATOM 669 O ILE A 46 -10.963 3.643 6.468 1.00 3.76 O ATOM 670 CB ILE A 46 -10.463 3.629 3.430 1.00 2.48 C ATOM 671 CG1 ILE A 46 -9.789 4.261 2.195 1.00 2.40 C ATOM 672 CG2 ILE A 46 -11.539 2.630 3.000 1.00 2.38 C ATOM 673 CD1 ILE A 46 -9.136 3.262 1.251 1.00 2.53 C ATOM 0 H ILE A 46 -9.367 5.268 5.482 1.00 3.06 H new ATOM 0 HA ILE A 46 -11.829 5.288 3.820 1.00 2.90 H new ATOM 0 HB ILE A 46 -9.702 3.091 3.995 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -10.535 4.830 1.641 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -9.033 4.970 2.533 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -11.096 1.875 2.350 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -11.961 2.147 3.882 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -12.328 3.155 2.461 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -8.688 3.794 0.412 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -8.363 2.709 1.785 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -9.889 2.567 0.879 1.00 2.53 H new ATOM 685 N GLN A 47 -12.992 4.004 5.650 1.00 3.62 N ATOM 686 CA GLN A 47 -13.693 3.407 6.785 1.00 4.26 C ATOM 687 C GLN A 47 -14.148 1.984 6.438 1.00 4.05 C ATOM 688 O GLN A 47 -14.591 1.718 5.327 1.00 3.59 O ATOM 689 CB GLN A 47 -14.908 4.274 7.151 1.00 4.89 C ATOM 690 CG GLN A 47 -15.751 3.795 8.346 1.00 5.73 C ATOM 691 CD GLN A 47 -16.982 4.668 8.521 1.00 6.34 C ATOM 692 OE1 GLN A 47 -16.844 5.732 9.270 1.00 6.66 O flip ATOM 693 NE2 GLN A 47 -18.034 4.399 7.950 1.00 6.79 N flip ATOM 0 H GLN A 47 -13.607 4.359 4.918 1.00 3.62 H new ATOM 0 HA GLN A 47 -13.016 3.357 7.637 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -14.557 5.284 7.363 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -15.558 4.339 6.278 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -16.053 2.759 8.192 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -15.150 3.820 9.255 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -18.102 3.560 7.375 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -18.841 5.015 8.051 1.00 6.79 H new ATOM 702 N CYS A 48 -14.000 1.090 7.390 1.00 4.51 N ATOM 703 CA CYS A 48 -14.413 -0.287 7.238 1.00 4.51 C ATOM 704 C CYS A 48 -15.934 -0.431 7.402 1.00 4.78 C ATOM 705 O CYS A 48 -16.554 0.229 8.257 1.00 5.43 O ATOM 706 CB CYS A 48 -13.700 -1.156 8.248 1.00 5.18 C ATOM 707 SG CYS A 48 -13.962 -2.922 8.055 1.00 5.33 S ATOM 0 H CYS A 48 -13.586 1.300 8.298 1.00 4.51 H new ATOM 0 HA CYS A 48 -14.147 -0.611 6.232 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -12.631 -0.954 8.187 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -14.023 -0.864 9.247 1.00 5.18 H new ATOM 0 HG CYS A 48 -14.672 -3.141 6.988 1.00 5.33 H new ATOM 713 N LYS A 49 -16.496 -1.349 6.607 1.00 4.37 N ATOM 714 CA LYS A 49 -17.933 -1.611 6.472 1.00 4.60 C ATOM 715 C LYS A 49 -18.591 -1.959 7.800 1.00 5.45 C ATOM 716 O LYS A 49 -19.723 -1.563 8.065 1.00 5.91 O ATOM 717 CB LYS A 49 -18.064 -2.783 5.482 1.00 4.03 C ATOM 718 CG LYS A 49 -19.472 -3.126 4.943 1.00 4.13 C ATOM 719 CD LYS A 49 -20.428 -3.770 5.966 1.00 4.80 C ATOM 720 CE LYS A 49 -19.900 -5.094 6.504 1.00 5.08 C ATOM 721 NZ LYS A 49 -20.905 -5.770 7.348 1.00 5.64 N ATOM 0 H LYS A 49 -15.934 -1.958 6.012 1.00 4.37 H new ATOM 0 HA LYS A 49 -18.443 -0.716 6.117 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -17.422 -2.571 4.627 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -17.666 -3.675 5.966 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -19.931 -2.212 4.566 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -19.364 -3.802 4.095 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -20.585 -3.081 6.796 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -21.399 -3.933 5.499 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -19.625 -5.743 5.673 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -18.994 -4.918 7.084 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -20.516 -6.668 7.699 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -21.149 -5.160 8.154 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -21.760 -5.959 6.786 1.00 5.64 H new ATOM 735 N VAL A 50 -17.881 -2.724 8.605 1.00 5.76 N ATOM 736 CA VAL A 50 -18.386 -3.227 9.894 1.00 6.62 C ATOM 737 C VAL A 50 -19.026 -2.157 10.797 1.00 7.31 C ATOM 738 O VAL A 50 -20.158 -2.331 11.260 1.00 7.94 O ATOM 739 CB VAL A 50 -17.285 -4.021 10.685 1.00 6.99 C ATOM 740 CG1 VAL A 50 -15.979 -3.266 10.670 1.00 6.73 C ATOM 741 CG2 VAL A 50 -17.714 -4.250 12.143 1.00 7.56 C ATOM 0 H VAL A 50 -16.929 -3.024 8.393 1.00 5.76 H new ATOM 0 HA VAL A 50 -19.191 -3.908 9.618 1.00 6.62 H new ATOM 0 HB VAL A 50 -17.156 -4.986 10.195 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -15.227 -3.829 11.222 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -15.648 -3.132 9.640 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -16.117 -2.291 11.137 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -16.935 -4.802 12.669 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -17.871 -3.288 12.632 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -18.641 -4.823 12.164 1.00 7.56 H new ATOM 751 N CYS A 51 -18.327 -1.073 11.023 1.00 7.22 N ATOM 752 CA CYS A 51 -18.774 -0.084 11.968 1.00 7.91 C ATOM 753 C CYS A 51 -18.224 1.288 11.631 1.00 7.66 C ATOM 754 O CYS A 51 -18.969 2.163 11.225 1.00 7.62 O ATOM 755 CB CYS A 51 -18.386 -0.492 13.416 1.00 8.65 C ATOM 756 SG CYS A 51 -19.212 -1.967 14.054 1.00 9.28 S ATOM 0 H CYS A 51 -17.443 -0.854 10.563 1.00 7.22 H new ATOM 0 HA CYS A 51 -19.861 -0.031 11.906 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -17.309 -0.655 13.453 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -18.605 0.343 14.082 1.00 8.65 H new ATOM 0 HG CYS A 51 -19.937 -2.499 13.115 1.00 9.28 H new ATOM 762 N MET A 52 -16.905 1.468 11.765 1.00 7.53 N ATOM 763 CA MET A 52 -16.314 2.801 11.544 1.00 7.36 C ATOM 764 C MET A 52 -14.788 2.709 11.633 1.00 7.19 C ATOM 765 O MET A 52 -14.121 3.632 12.091 1.00 7.51 O ATOM 766 CB MET A 52 -16.774 3.731 12.663 1.00 8.14 C ATOM 767 CG MET A 52 -16.568 5.211 12.385 1.00 8.25 C ATOM 768 SD MET A 52 -17.061 6.284 13.762 1.00 9.18 S ATOM 769 CE MET A 52 -15.932 5.746 15.042 1.00 9.44 C ATOM 0 H MET A 52 -16.241 0.736 12.017 1.00 7.53 H new ATOM 0 HA MET A 52 -16.620 3.170 10.565 1.00 7.36 H new ATOM 0 HB2 MET A 52 -17.833 3.555 12.851 1.00 8.14 H new ATOM 0 HB3 MET A 52 -16.240 3.469 13.577 1.00 8.14 H new ATOM 0 HG2 MET A 52 -15.517 5.386 12.157 1.00 8.25 H new ATOM 0 HG3 MET A 52 -17.137 5.488 11.498 1.00 8.25 H new ATOM 0 HE1 MET A 52 -15.857 6.517 15.809 1.00 9.44 H new ATOM 0 HE2 MET A 52 -16.303 4.824 15.490 1.00 9.44 H new ATOM 0 HE3 MET A 52 -14.948 5.569 14.608 1.00 9.44 H new ATOM 779 N GLN A 53 -14.228 1.618 11.176 1.00 6.77 N ATOM 780 CA GLN A 53 -12.770 1.424 11.352 1.00 6.78 C ATOM 781 C GLN A 53 -12.061 2.056 10.199 1.00 5.99 C ATOM 782 O GLN A 53 -12.715 2.574 9.318 1.00 5.51 O ATOM 783 CB GLN A 53 -12.421 -0.054 11.455 1.00 7.00 C ATOM 784 CG GLN A 53 -13.335 -0.809 12.395 1.00 7.73 C ATOM 785 CD GLN A 53 -13.429 -0.183 13.792 1.00 8.54 C ATOM 786 OE1 GLN A 53 -14.395 0.700 13.959 1.00 9.11 O flip ATOM 787 NE2 GLN A 53 -12.665 -0.506 14.687 1.00 8.65 N flip ATOM 0 H GLN A 53 -14.717 0.864 10.694 1.00 6.77 H new ATOM 0 HA GLN A 53 -12.453 1.895 12.282 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -12.474 -0.505 10.464 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -11.391 -0.156 11.797 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -14.333 -0.856 11.959 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -12.979 -1.835 12.489 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -11.933 -1.194 14.509 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -12.758 -0.088 15.613 1.00 8.65 H new ATOM 796 N THR A 54 -10.763 2.017 10.157 1.00 5.92 N ATOM 797 CA THR A 54 -10.092 2.710 9.100 1.00 5.23 C ATOM 798 C THR A 54 -8.928 1.934 8.492 1.00 5.04 C ATOM 799 O THR A 54 -8.311 1.059 9.134 1.00 5.63 O ATOM 800 CB THR A 54 -9.632 4.129 9.543 1.00 5.45 C ATOM 801 OG1 THR A 54 -8.944 4.799 8.494 1.00 4.93 O ATOM 802 CG2 THR A 54 -8.721 4.034 10.720 1.00 5.93 C ATOM 0 H THR A 54 -10.162 1.528 10.821 1.00 5.92 H new ATOM 0 HA THR A 54 -10.837 2.812 8.311 1.00 5.23 H new ATOM 0 HB THR A 54 -10.527 4.694 9.804 1.00 5.45 H new ATOM 0 HG1 THR A 54 -9.450 5.594 8.227 1.00 4.93 H new ATOM 0 HG21 THR A 54 -8.407 5.034 11.019 1.00 5.93 H new ATOM 0 HG22 THR A 54 -9.245 3.555 11.548 1.00 5.93 H new ATOM 0 HG23 THR A 54 -7.844 3.443 10.455 1.00 5.93 H new ATOM 810 N PHE A 55 -8.661 2.265 7.261 1.00 4.34 N ATOM 811 CA PHE A 55 -7.585 1.768 6.499 1.00 4.27 C ATOM 812 C PHE A 55 -6.942 2.975 5.855 1.00 3.93 C ATOM 813 O PHE A 55 -7.624 3.979 5.608 1.00 3.54 O ATOM 814 CB PHE A 55 -8.070 0.805 5.407 1.00 3.91 C ATOM 815 CG PHE A 55 -8.771 -0.428 5.921 1.00 4.29 C ATOM 816 CD1 PHE A 55 -8.034 -1.531 6.304 1.00 4.24 C ATOM 817 CD2 PHE A 55 -10.160 -0.497 5.996 1.00 4.83 C ATOM 818 CE1 PHE A 55 -8.657 -2.685 6.764 1.00 4.63 C ATOM 819 CE2 PHE A 55 -10.779 -1.643 6.459 1.00 5.27 C ATOM 820 CZ PHE A 55 -10.033 -2.739 6.827 1.00 5.13 C ATOM 0 H PHE A 55 -9.234 2.932 6.744 1.00 4.34 H new ATOM 0 HA PHE A 55 -6.892 1.213 7.131 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -8.748 1.342 4.743 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -7.214 0.496 4.807 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -6.956 -1.496 6.245 1.00 4.24 H new ATOM 0 HD2 PHE A 55 -10.757 0.350 5.691 1.00 4.83 H new ATOM 0 HE1 PHE A 55 -8.066 -3.535 7.071 1.00 4.63 H new ATOM 0 HE2 PHE A 55 -11.856 -1.678 6.532 1.00 5.27 H new ATOM 0 HZ PHE A 55 -10.524 -3.640 7.164 1.00 5.13 H new ATOM 830 N ILE A 56 -5.672 2.909 5.585 1.00 4.24 N ATOM 831 CA ILE A 56 -4.973 4.040 5.017 1.00 4.10 C ATOM 832 C ILE A 56 -5.329 4.167 3.534 1.00 3.68 C ATOM 833 O ILE A 56 -5.568 3.155 2.871 1.00 3.75 O ATOM 834 CB ILE A 56 -3.426 3.893 5.203 1.00 4.78 C ATOM 835 CG1 ILE A 56 -2.670 5.173 4.819 1.00 4.73 C ATOM 836 CG2 ILE A 56 -2.869 2.681 4.446 1.00 5.23 C ATOM 837 CD1 ILE A 56 -3.009 6.383 5.685 1.00 4.53 C ATOM 0 H ILE A 56 -5.092 2.086 5.747 1.00 4.24 H new ATOM 0 HA ILE A 56 -5.284 4.945 5.539 1.00 4.10 H new ATOM 0 HB ILE A 56 -3.262 3.724 6.267 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -1.599 4.982 4.884 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -2.889 5.412 3.778 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -1.792 2.617 4.603 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -3.344 1.772 4.815 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -3.075 2.791 3.381 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -2.433 7.245 5.348 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -4.073 6.603 5.602 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -2.763 6.167 6.725 1.00 4.53 H new ATOM 849 N CYS A 57 -5.392 5.380 3.019 1.00 3.44 N ATOM 850 CA CYS A 57 -5.712 5.565 1.626 1.00 3.38 C ATOM 851 C CYS A 57 -4.507 5.251 0.743 1.00 3.93 C ATOM 852 O CYS A 57 -3.820 6.136 0.247 1.00 4.21 O ATOM 853 CB CYS A 57 -6.295 6.970 1.335 1.00 3.28 C ATOM 854 SG CYS A 57 -6.852 7.224 -0.379 1.00 4.03 S ATOM 0 H CYS A 57 -5.227 6.240 3.542 1.00 3.44 H new ATOM 0 HA CYS A 57 -6.500 4.854 1.378 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -7.136 7.145 2.005 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -5.538 7.718 1.571 1.00 3.28 H new ATOM 0 HG CYS A 57 -7.147 6.076 -0.914 1.00 4.03 H new ATOM 860 N THR A 58 -4.208 3.976 0.641 1.00 4.31 N ATOM 861 CA THR A 58 -3.167 3.506 -0.249 1.00 5.03 C ATOM 862 C THR A 58 -3.734 3.311 -1.673 1.00 5.13 C ATOM 863 O THR A 58 -3.013 2.965 -2.603 1.00 5.79 O ATOM 864 CB THR A 58 -2.513 2.181 0.286 1.00 5.61 C ATOM 865 OG1 THR A 58 -1.432 1.756 -0.562 1.00 6.01 O ATOM 866 CG2 THR A 58 -3.541 1.063 0.399 1.00 5.89 C ATOM 0 H THR A 58 -4.675 3.238 1.168 1.00 4.31 H new ATOM 0 HA THR A 58 -2.382 4.261 -0.288 1.00 5.03 H new ATOM 0 HB THR A 58 -2.119 2.397 1.279 1.00 5.61 H new ATOM 0 HG1 THR A 58 -1.538 2.154 -1.451 1.00 6.01 H new ATOM 0 HG21 THR A 58 -3.057 0.160 0.772 1.00 5.89 H new ATOM 0 HG22 THR A 58 -4.330 1.363 1.088 1.00 5.89 H new ATOM 0 HG23 THR A 58 -3.972 0.865 -0.582 1.00 5.89 H new ATOM 874 N THR A 59 -5.033 3.533 -1.807 1.00 4.66 N ATOM 875 CA THR A 59 -5.754 3.467 -3.061 1.00 4.98 C ATOM 876 C THR A 59 -7.038 4.242 -2.866 1.00 4.60 C ATOM 877 O THR A 59 -7.636 4.180 -1.789 1.00 4.34 O ATOM 878 CB THR A 59 -6.080 1.980 -3.478 1.00 5.47 C ATOM 879 OG1 THR A 59 -4.863 1.226 -3.635 1.00 6.19 O ATOM 880 CG2 THR A 59 -6.881 1.934 -4.796 1.00 5.90 C ATOM 0 H THR A 59 -5.631 3.772 -1.016 1.00 4.66 H new ATOM 0 HA THR A 59 -5.144 3.887 -3.861 1.00 4.98 H new ATOM 0 HB THR A 59 -6.684 1.539 -2.685 1.00 5.47 H new ATOM 0 HG1 THR A 59 -4.095 1.795 -3.418 1.00 6.19 H new ATOM 0 HG21 THR A 59 -7.091 0.897 -5.058 1.00 5.90 H new ATOM 0 HG22 THR A 59 -7.820 2.474 -4.670 1.00 5.90 H new ATOM 0 HG23 THR A 59 -6.299 2.399 -5.592 1.00 5.90 H new ATOM 888 N SER A 60 -7.449 4.993 -3.861 1.00 4.93 N ATOM 889 CA SER A 60 -8.649 5.746 -3.763 1.00 5.08 C ATOM 890 C SER A 60 -9.845 4.814 -3.914 1.00 4.91 C ATOM 891 O SER A 60 -9.817 3.879 -4.744 1.00 5.44 O ATOM 892 CB SER A 60 -8.653 6.852 -4.829 1.00 5.82 C ATOM 893 OG SER A 60 -8.411 6.309 -6.123 1.00 6.47 O ATOM 0 H SER A 60 -6.956 5.090 -4.749 1.00 4.93 H new ATOM 0 HA SER A 60 -8.714 6.224 -2.786 1.00 5.08 H new ATOM 0 HB2 SER A 60 -9.613 7.368 -4.820 1.00 5.82 H new ATOM 0 HB3 SER A 60 -7.890 7.594 -4.593 1.00 5.82 H new ATOM 0 HG SER A 60 -8.419 7.030 -6.787 1.00 6.47 H new ATOM 899 N GLU A 61 -10.865 5.048 -3.108 1.00 4.39 N ATOM 900 CA GLU A 61 -12.118 4.266 -3.129 1.00 4.24 C ATOM 901 C GLU A 61 -12.719 4.193 -4.533 1.00 4.81 C ATOM 902 O GLU A 61 -13.299 3.203 -4.906 1.00 4.86 O ATOM 903 CB GLU A 61 -13.133 4.859 -2.146 1.00 4.06 C ATOM 904 CG GLU A 61 -13.424 6.338 -2.364 1.00 4.21 C ATOM 905 CD GLU A 61 -14.343 6.946 -1.316 1.00 4.27 C ATOM 906 OE1 GLU A 61 -15.479 6.434 -1.131 1.00 4.60 O ATOM 907 OE2 GLU A 61 -13.919 7.892 -0.638 1.00 4.34 O ATOM 0 H GLU A 61 -10.861 5.790 -2.409 1.00 4.39 H new ATOM 0 HA GLU A 61 -11.875 3.249 -2.822 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -14.066 4.301 -2.225 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -12.763 4.719 -1.130 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -12.482 6.887 -2.369 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -13.875 6.468 -3.348 1.00 4.21 H new ATOM 914 N VAL A 62 -12.570 5.247 -5.268 1.00 5.34 N ATOM 915 CA VAL A 62 -13.034 5.331 -6.618 1.00 6.05 C ATOM 916 C VAL A 62 -12.263 4.387 -7.568 1.00 6.40 C ATOM 917 O VAL A 62 -12.872 3.755 -8.425 1.00 6.81 O ATOM 918 CB VAL A 62 -12.982 6.786 -7.117 1.00 6.66 C ATOM 919 CG1 VAL A 62 -13.388 6.879 -8.570 1.00 7.23 C ATOM 920 CG2 VAL A 62 -13.902 7.630 -6.272 1.00 7.09 C ATOM 0 H VAL A 62 -12.111 6.096 -4.939 1.00 5.34 H new ATOM 0 HA VAL A 62 -14.072 4.997 -6.624 1.00 6.05 H new ATOM 0 HB VAL A 62 -11.958 7.150 -7.031 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -13.342 7.918 -8.895 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -12.710 6.279 -9.176 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -14.406 6.507 -8.688 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -13.870 8.663 -6.620 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -14.921 7.251 -6.353 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -13.581 7.588 -5.231 1.00 7.09 H new ATOM 930 N LYS A 63 -10.948 4.251 -7.387 1.00 6.35 N ATOM 931 CA LYS A 63 -10.158 3.394 -8.293 1.00 6.86 C ATOM 932 C LYS A 63 -10.456 1.924 -8.001 1.00 6.61 C ATOM 933 O LYS A 63 -10.528 1.082 -8.914 1.00 7.11 O ATOM 934 CB LYS A 63 -8.640 3.773 -8.233 1.00 7.01 C ATOM 935 CG LYS A 63 -7.696 3.075 -9.238 1.00 7.83 C ATOM 936 CD LYS A 63 -7.316 1.646 -8.843 1.00 8.08 C ATOM 937 CE LYS A 63 -6.451 0.967 -9.914 1.00 8.93 C ATOM 938 NZ LYS A 63 -5.173 1.688 -10.200 1.00 9.36 N ATOM 0 H LYS A 63 -10.414 4.705 -6.646 1.00 6.35 H new ATOM 0 HA LYS A 63 -10.452 3.565 -9.329 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -8.555 4.849 -8.382 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -8.279 3.560 -7.227 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -8.174 3.056 -10.217 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -6.787 3.667 -9.339 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -6.775 1.663 -7.897 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -8.221 1.061 -8.683 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -6.221 -0.049 -9.592 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -7.027 0.886 -10.836 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -4.602 1.131 -10.868 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -5.384 2.617 -10.616 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -4.642 1.818 -9.315 1.00 9.36 H new ATOM 952 N CYS A 64 -10.660 1.627 -6.746 1.00 5.90 N ATOM 953 CA CYS A 64 -11.057 0.311 -6.353 1.00 5.63 C ATOM 954 C CYS A 64 -12.524 0.055 -6.696 1.00 5.60 C ATOM 955 O CYS A 64 -12.913 -1.071 -6.978 1.00 5.71 O ATOM 956 CB CYS A 64 -10.721 0.050 -4.881 1.00 4.97 C ATOM 957 SG CYS A 64 -11.032 1.398 -3.763 1.00 4.95 S ATOM 0 H CYS A 64 -10.556 2.288 -5.976 1.00 5.90 H new ATOM 0 HA CYS A 64 -10.481 -0.414 -6.927 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -11.294 -0.815 -4.545 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -9.667 -0.219 -4.811 1.00 4.97 H new ATOM 0 HG CYS A 64 -10.235 2.386 -4.042 1.00 4.95 H new ATOM 963 N ARG A 65 -13.308 1.126 -6.739 1.00 5.62 N ATOM 964 CA ARG A 65 -14.706 1.077 -7.075 1.00 5.84 C ATOM 965 C ARG A 65 -14.943 0.512 -8.456 1.00 6.60 C ATOM 966 O ARG A 65 -15.708 -0.428 -8.612 1.00 6.69 O ATOM 967 CB ARG A 65 -15.330 2.462 -6.943 1.00 5.99 C ATOM 968 CG ARG A 65 -16.708 2.591 -7.522 1.00 5.98 C ATOM 969 CD ARG A 65 -17.309 3.951 -7.209 1.00 6.32 C ATOM 970 NE ARG A 65 -18.647 4.103 -7.783 1.00 6.70 N ATOM 971 CZ ARG A 65 -19.574 4.995 -7.374 1.00 7.13 C ATOM 972 NH1 ARG A 65 -19.317 5.823 -6.349 1.00 7.25 N ATOM 973 NH2 ARG A 65 -20.746 5.058 -7.995 1.00 7.69 N ATOM 0 H ARG A 65 -12.972 2.067 -6.535 1.00 5.62 H new ATOM 0 HA ARG A 65 -15.188 0.401 -6.369 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -15.369 2.728 -5.887 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -14.678 3.187 -7.430 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -16.667 2.448 -8.602 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -17.349 1.806 -7.121 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -17.360 4.085 -6.128 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -16.657 4.734 -7.597 1.00 6.32 H new ATOM 0 HE ARG A 65 -18.899 3.485 -8.554 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -18.416 5.781 -5.873 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -20.023 6.494 -6.046 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -20.943 4.434 -8.778 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -21.450 5.730 -7.689 1.00 7.69 H new ATOM 987 N GLU A 66 -14.277 1.064 -9.458 1.00 7.20 N ATOM 988 CA GLU A 66 -14.469 0.588 -10.820 1.00 8.03 C ATOM 989 C GLU A 66 -13.894 -0.819 -10.995 1.00 8.03 C ATOM 990 O GLU A 66 -14.410 -1.622 -11.781 1.00 8.42 O ATOM 991 CB GLU A 66 -13.918 1.585 -11.849 1.00 8.67 C ATOM 992 CG GLU A 66 -12.441 1.891 -11.722 1.00 8.45 C ATOM 993 CD GLU A 66 -11.956 2.839 -12.810 1.00 9.17 C ATOM 994 OE1 GLU A 66 -11.752 2.392 -13.954 1.00 9.78 O ATOM 995 OE2 GLU A 66 -11.757 4.050 -12.521 1.00 9.24 O ATOM 0 H GLU A 66 -13.610 1.829 -9.358 1.00 7.20 H new ATOM 0 HA GLU A 66 -15.541 0.518 -11.007 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -14.107 1.193 -12.848 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -14.475 2.518 -11.762 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -12.245 2.332 -10.744 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -11.873 0.962 -11.772 1.00 8.45 H new ATOM 1002 N HIS A 67 -12.848 -1.125 -10.230 1.00 7.64 N ATOM 1003 CA HIS A 67 -12.271 -2.466 -10.250 1.00 7.74 C ATOM 1004 C HIS A 67 -13.272 -3.472 -9.663 1.00 7.19 C ATOM 1005 O HIS A 67 -13.402 -4.605 -10.153 1.00 7.42 O ATOM 1006 CB HIS A 67 -10.931 -2.499 -9.484 1.00 7.65 C ATOM 1007 CG HIS A 67 -10.258 -3.857 -9.411 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -9.360 -4.310 -10.352 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -10.338 -4.847 -8.475 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -8.916 -5.503 -9.999 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -9.491 -5.850 -8.871 1.00 8.28 N ATOM 0 H HIS A 67 -12.388 -0.471 -9.596 1.00 7.64 H new ATOM 0 HA HIS A 67 -12.064 -2.746 -11.283 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -10.244 -1.797 -9.956 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -11.103 -2.142 -8.469 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -10.954 -4.841 -7.588 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -8.199 -6.095 -10.548 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -9.333 -6.724 -8.370 1.00 8.28 H new ATOM 1020 N ALA A 68 -13.983 -3.047 -8.633 1.00 6.53 N ATOM 1021 CA ALA A 68 -14.986 -3.868 -7.987 1.00 6.01 C ATOM 1022 C ALA A 68 -16.182 -4.048 -8.893 1.00 6.43 C ATOM 1023 O ALA A 68 -16.693 -5.141 -9.022 1.00 6.43 O ATOM 1024 CB ALA A 68 -15.421 -3.265 -6.664 1.00 5.28 C ATOM 0 H ALA A 68 -13.879 -2.119 -8.222 1.00 6.53 H new ATOM 0 HA ALA A 68 -14.541 -4.843 -7.786 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -16.174 -3.904 -6.203 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -14.560 -3.183 -6.001 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -15.842 -2.274 -6.836 1.00 5.28 H new ATOM 1030 N GLU A 69 -16.603 -2.973 -9.559 1.00 6.88 N ATOM 1031 CA GLU A 69 -17.762 -3.023 -10.465 1.00 7.44 C ATOM 1032 C GLU A 69 -17.514 -3.946 -11.642 1.00 8.10 C ATOM 1033 O GLU A 69 -18.445 -4.380 -12.317 1.00 8.50 O ATOM 1034 CB GLU A 69 -18.140 -1.620 -10.929 1.00 7.93 C ATOM 1035 CG GLU A 69 -18.572 -0.712 -9.783 1.00 7.64 C ATOM 1036 CD GLU A 69 -19.829 -1.201 -9.069 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -19.734 -2.200 -8.334 1.00 7.78 O ATOM 1038 OE2 GLU A 69 -20.905 -0.613 -9.250 1.00 7.77 O ATOM 0 H GLU A 69 -16.163 -2.055 -9.492 1.00 6.88 H new ATOM 0 HA GLU A 69 -18.603 -3.436 -9.909 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -17.289 -1.171 -11.441 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -18.949 -1.689 -11.656 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -17.758 -0.636 -9.062 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -18.749 0.291 -10.170 1.00 7.64 H new ATOM 1045 N ALA A 70 -16.257 -4.249 -11.882 1.00 8.29 N ATOM 1046 CA ALA A 70 -15.876 -5.171 -12.925 1.00 8.98 C ATOM 1047 C ALA A 70 -15.948 -6.632 -12.428 1.00 8.74 C ATOM 1048 O ALA A 70 -15.851 -7.570 -13.227 1.00 9.31 O ATOM 1049 CB ALA A 70 -14.468 -4.849 -13.408 1.00 9.41 C ATOM 0 H ALA A 70 -15.472 -3.862 -11.359 1.00 8.29 H new ATOM 0 HA ALA A 70 -16.576 -5.062 -13.754 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -14.185 -5.548 -14.195 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -14.441 -3.832 -13.799 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -13.769 -4.937 -12.576 1.00 9.41 H new ATOM 1055 N LYS A 71 -16.107 -6.826 -11.100 1.00 7.94 N ATOM 1056 CA LYS A 71 -16.134 -8.166 -10.488 1.00 7.72 C ATOM 1057 C LYS A 71 -17.147 -8.269 -9.333 1.00 7.00 C ATOM 1058 O LYS A 71 -18.283 -8.667 -9.540 1.00 7.10 O ATOM 1059 CB LYS A 71 -14.721 -8.578 -9.987 1.00 7.70 C ATOM 1060 CG LYS A 71 -13.685 -8.708 -11.082 1.00 8.55 C ATOM 1061 CD LYS A 71 -14.019 -9.870 -12.026 1.00 9.28 C ATOM 1062 CE LYS A 71 -13.123 -9.886 -13.251 1.00 10.04 C ATOM 1063 NZ LYS A 71 -13.300 -8.648 -14.054 1.00 10.32 N ATOM 0 H LYS A 71 -16.219 -6.064 -10.431 1.00 7.94 H new ATOM 0 HA LYS A 71 -16.455 -8.854 -11.270 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -14.376 -7.840 -9.262 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -14.798 -9.530 -9.461 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -13.633 -7.779 -11.649 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -12.702 -8.867 -10.639 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -13.916 -10.813 -11.490 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -15.060 -9.794 -12.340 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -12.081 -9.979 -12.943 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -13.353 -10.758 -13.864 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -13.307 -8.889 -15.066 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -14.201 -8.195 -13.800 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -12.516 -7.993 -13.859 1.00 10.32 H new ATOM 1077 N HIS A 72 -16.702 -7.862 -8.121 1.00 6.33 N ATOM 1078 CA HIS A 72 -17.477 -7.947 -6.837 1.00 5.62 C ATOM 1079 C HIS A 72 -18.265 -9.283 -6.657 1.00 5.65 C ATOM 1080 O HIS A 72 -19.415 -9.258 -6.235 1.00 5.60 O ATOM 1081 CB HIS A 72 -18.423 -6.711 -6.618 1.00 5.47 C ATOM 1082 CG HIS A 72 -19.551 -6.533 -7.632 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -20.741 -7.240 -7.584 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -19.654 -5.730 -8.703 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -21.517 -6.868 -8.573 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -20.876 -5.955 -9.270 1.00 7.47 N ATOM 0 H HIS A 72 -15.775 -7.455 -7.994 1.00 6.33 H new ATOM 0 HA HIS A 72 -16.713 -7.931 -6.060 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -18.865 -6.791 -5.625 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -17.813 -5.808 -6.624 1.00 5.47 H new ATOM 0 HD1 HIS A 72 -20.978 -7.944 -6.885 1.00 6.44 H new ATOM 0 HD2 HIS A 72 -18.907 -5.033 -9.053 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -22.508 -7.245 -8.779 1.00 7.21 H new ATOM 1095 N PRO A 73 -17.642 -10.470 -6.885 1.00 5.90 N ATOM 1096 CA PRO A 73 -18.369 -11.716 -6.822 1.00 6.06 C ATOM 1097 C PRO A 73 -18.701 -12.119 -5.399 1.00 5.49 C ATOM 1098 O PRO A 73 -19.796 -12.574 -5.106 1.00 5.49 O ATOM 1099 CB PRO A 73 -17.448 -12.756 -7.472 1.00 6.60 C ATOM 1100 CG PRO A 73 -16.161 -12.046 -7.786 1.00 6.81 C ATOM 1101 CD PRO A 73 -16.226 -10.676 -7.170 1.00 6.21 C ATOM 0 HA PRO A 73 -19.328 -11.628 -7.333 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -17.274 -13.595 -6.799 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -17.899 -13.162 -8.378 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -15.312 -12.603 -7.389 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -16.019 -11.973 -8.864 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -15.626 -10.620 -6.262 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -15.844 -9.916 -7.851 1.00 6.21 H new ATOM 1109 N LYS A 74 -17.753 -11.939 -4.528 1.00 5.12 N ATOM 1110 CA LYS A 74 -17.917 -12.286 -3.152 1.00 4.75 C ATOM 1111 C LYS A 74 -16.888 -11.544 -2.348 1.00 4.46 C ATOM 1112 O LYS A 74 -15.709 -11.711 -2.554 1.00 4.75 O ATOM 1113 CB LYS A 74 -17.740 -13.825 -2.951 1.00 5.23 C ATOM 1114 CG LYS A 74 -16.349 -14.370 -3.373 1.00 5.74 C ATOM 1115 CD LYS A 74 -16.194 -15.911 -3.261 1.00 6.36 C ATOM 1116 CE LYS A 74 -16.140 -16.452 -1.808 1.00 6.91 C ATOM 1117 NZ LYS A 74 -17.427 -16.381 -1.076 1.00 7.32 N ATOM 0 H LYS A 74 -16.840 -11.545 -4.756 1.00 5.12 H new ATOM 0 HA LYS A 74 -18.920 -12.013 -2.823 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -17.907 -14.064 -1.901 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -18.509 -14.345 -3.522 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -16.155 -14.073 -4.404 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -15.586 -13.896 -2.756 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -17.027 -16.385 -3.780 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -15.283 -16.210 -3.780 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -15.808 -17.490 -1.833 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -15.389 -15.890 -1.252 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -17.282 -15.904 -0.164 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -18.118 -15.846 -1.640 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -17.786 -17.343 -0.910 1.00 7.32 H new ATOM 1131 N ALA A 75 -17.307 -10.683 -1.490 1.00 4.19 N ATOM 1132 CA ALA A 75 -16.349 -10.059 -0.608 1.00 4.02 C ATOM 1133 C ALA A 75 -15.903 -11.088 0.439 1.00 4.43 C ATOM 1134 O ALA A 75 -14.725 -11.332 0.612 1.00 4.52 O ATOM 1135 CB ALA A 75 -16.863 -8.752 -0.017 1.00 3.36 C ATOM 0 H ALA A 75 -18.277 -10.391 -1.370 1.00 4.19 H new ATOM 0 HA ALA A 75 -15.470 -9.756 -1.177 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -16.103 -8.325 0.638 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -17.084 -8.051 -0.822 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -17.770 -8.944 0.556 1.00 3.36 H new ATOM 1141 N ASP A 76 -16.874 -11.706 1.085 1.00 5.01 N ATOM 1142 CA ASP A 76 -16.666 -12.879 1.989 1.00 5.63 C ATOM 1143 C ASP A 76 -15.746 -12.557 3.203 1.00 5.81 C ATOM 1144 O ASP A 76 -16.220 -12.169 4.265 1.00 5.63 O ATOM 1145 CB ASP A 76 -16.111 -14.052 1.174 1.00 6.39 C ATOM 1146 CG ASP A 76 -16.103 -15.384 1.894 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -15.274 -15.546 2.838 1.00 6.82 O ATOM 1148 OD2 ASP A 76 -16.924 -16.240 1.596 1.00 6.80 O ATOM 0 H ASP A 76 -17.851 -11.423 1.012 1.00 5.01 H new ATOM 0 HA ASP A 76 -17.634 -13.147 2.413 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -16.700 -14.152 0.262 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -15.092 -13.814 0.870 1.00 6.39 H new ATOM 1153 N VAL A 77 -14.439 -12.685 3.013 1.00 6.30 N ATOM 1154 CA VAL A 77 -13.464 -12.376 4.064 1.00 6.58 C ATOM 1155 C VAL A 77 -13.010 -10.946 3.937 1.00 5.93 C ATOM 1156 O VAL A 77 -12.498 -10.356 4.883 1.00 6.00 O ATOM 1157 CB VAL A 77 -12.230 -13.335 4.065 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -12.655 -14.765 4.342 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -11.455 -13.251 2.750 1.00 7.55 C ATOM 0 H VAL A 77 -14.023 -13.002 2.137 1.00 6.30 H new ATOM 0 HA VAL A 77 -13.972 -12.525 5.017 1.00 6.58 H new ATOM 0 HB VAL A 77 -11.565 -13.012 4.866 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -11.778 -15.413 4.337 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -13.140 -14.818 5.317 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -13.352 -15.093 3.571 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -10.604 -13.931 2.785 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -12.109 -13.531 1.924 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -11.099 -12.231 2.602 1.00 7.55 H new ATOM 1169 N VAL A 78 -13.214 -10.382 2.768 1.00 5.38 N ATOM 1170 CA VAL A 78 -12.926 -8.992 2.548 1.00 4.74 C ATOM 1171 C VAL A 78 -14.239 -8.232 2.574 1.00 4.00 C ATOM 1172 O VAL A 78 -14.326 -7.115 2.143 1.00 3.42 O ATOM 1173 CB VAL A 78 -12.131 -8.722 1.213 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -10.832 -9.510 1.183 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -12.952 -9.006 -0.031 1.00 4.70 C ATOM 0 H VAL A 78 -13.581 -10.873 1.953 1.00 5.38 H new ATOM 0 HA VAL A 78 -12.266 -8.645 3.343 1.00 4.74 H new ATOM 0 HB VAL A 78 -11.900 -7.657 1.205 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -10.304 -9.305 0.252 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -10.208 -9.215 2.027 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -11.051 -10.576 1.249 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -12.352 -8.802 -0.918 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -13.259 -10.052 -0.033 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -13.836 -8.369 -0.037 1.00 4.70 H new ATOM 1185 N ALA A 79 -15.267 -8.875 3.153 1.00 4.18 N ATOM 1186 CA ALA A 79 -16.619 -8.280 3.299 1.00 3.76 C ATOM 1187 C ALA A 79 -16.597 -7.059 4.216 1.00 3.69 C ATOM 1188 O ALA A 79 -17.563 -6.293 4.304 1.00 3.56 O ATOM 1189 CB ALA A 79 -17.620 -9.316 3.797 1.00 4.24 C ATOM 0 H ALA A 79 -15.192 -9.818 3.534 1.00 4.18 H new ATOM 0 HA ALA A 79 -16.939 -7.945 2.312 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -18.603 -8.855 3.895 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -17.676 -10.140 3.085 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -17.299 -9.696 4.767 1.00 4.24 H new ATOM 1195 N CYS A 80 -15.499 -6.895 4.890 1.00 4.00 N ATOM 1196 CA CYS A 80 -15.241 -5.746 5.708 1.00 4.07 C ATOM 1197 C CYS A 80 -14.895 -4.532 4.820 1.00 3.33 C ATOM 1198 O CYS A 80 -14.920 -3.375 5.272 1.00 3.38 O ATOM 1199 CB CYS A 80 -14.108 -6.079 6.669 1.00 4.73 C ATOM 1200 SG CYS A 80 -14.529 -7.377 7.851 1.00 5.60 S ATOM 0 H CYS A 80 -14.737 -7.573 4.887 1.00 4.00 H new ATOM 0 HA CYS A 80 -16.127 -5.484 6.286 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -13.234 -6.389 6.096 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -13.828 -5.178 7.215 1.00 4.73 H new ATOM 0 HG CYS A 80 -13.512 -7.602 8.629 1.00 5.60 H new ATOM 1206 N PHE A 81 -14.583 -4.819 3.562 1.00 2.86 N ATOM 1207 CA PHE A 81 -14.255 -3.831 2.545 1.00 2.27 C ATOM 1208 C PHE A 81 -14.562 -4.367 1.109 1.00 2.17 C ATOM 1209 O PHE A 81 -13.667 -4.657 0.331 1.00 2.52 O ATOM 1210 CB PHE A 81 -12.799 -3.339 2.714 1.00 2.41 C ATOM 1211 CG PHE A 81 -11.769 -4.439 3.002 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -11.199 -5.143 1.960 1.00 3.50 C ATOM 1213 CD2 PHE A 81 -11.386 -4.755 4.294 1.00 3.67 C ATOM 1214 CE1 PHE A 81 -10.280 -6.139 2.197 1.00 4.57 C ATOM 1215 CE2 PHE A 81 -10.467 -5.755 4.545 1.00 4.68 C ATOM 1216 CZ PHE A 81 -9.896 -6.418 3.556 1.00 5.13 C ATOM 0 H PHE A 81 -14.551 -5.776 3.212 1.00 2.86 H new ATOM 0 HA PHE A 81 -14.898 -2.961 2.682 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -12.502 -2.813 1.806 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -12.769 -2.613 3.527 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -11.479 -4.908 0.944 1.00 3.50 H new ATOM 0 HD2 PHE A 81 -11.814 -4.209 5.122 1.00 3.67 H new ATOM 0 HE1 PHE A 81 -9.855 -6.701 1.379 1.00 4.57 H new ATOM 0 HE2 PHE A 81 -10.211 -5.998 5.566 1.00 4.68 H new ATOM 0 HZ PHE A 81 -9.145 -7.165 3.766 1.00 5.13 H new ATOM 1226 N PRO A 82 -15.875 -4.520 0.769 1.00 2.09 N ATOM 1227 CA PRO A 82 -16.338 -5.171 -0.500 1.00 2.39 C ATOM 1228 C PRO A 82 -15.953 -4.453 -1.775 1.00 2.74 C ATOM 1229 O PRO A 82 -15.965 -5.049 -2.848 1.00 3.27 O ATOM 1230 CB PRO A 82 -17.861 -5.210 -0.351 1.00 2.47 C ATOM 1231 CG PRO A 82 -18.111 -5.014 1.107 1.00 2.41 C ATOM 1232 CD PRO A 82 -17.024 -4.111 1.593 1.00 2.19 C ATOM 0 HA PRO A 82 -15.862 -6.145 -0.611 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -18.336 -4.427 -0.942 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -18.267 -6.160 -0.697 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -19.092 -4.571 1.279 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -18.094 -5.966 1.637 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -17.274 -3.060 1.447 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -16.829 -4.247 2.657 1.00 2.19 H new ATOM 1240 N HIS A 83 -15.584 -3.201 -1.667 1.00 2.68 N ATOM 1241 CA HIS A 83 -15.197 -2.437 -2.849 1.00 3.26 C ATOM 1242 C HIS A 83 -13.766 -2.716 -3.248 1.00 3.66 C ATOM 1243 O HIS A 83 -13.256 -2.102 -4.166 1.00 4.25 O ATOM 1244 CB HIS A 83 -15.402 -0.912 -2.666 1.00 3.25 C ATOM 1245 CG HIS A 83 -16.821 -0.447 -2.675 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -17.634 -0.388 -1.554 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -17.560 0.005 -3.689 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -18.825 0.085 -1.903 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -18.803 0.331 -3.195 1.00 4.19 N ATOM 0 H HIS A 83 -15.540 -2.685 -0.788 1.00 2.68 H new ATOM 0 HA HIS A 83 -15.859 -2.770 -3.649 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -14.946 -0.613 -1.722 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -14.863 -0.393 -3.459 1.00 3.25 H new ATOM 0 HD2 HIS A 83 -17.240 0.099 -4.716 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -19.665 0.240 -1.242 1.00 4.24 H new ATOM 0 HE2 HIS A 83 -19.580 0.703 -3.742 1.00 4.19 H new ATOM 1258 N LEU A 84 -13.120 -3.642 -2.561 1.00 3.56 N ATOM 1259 CA LEU A 84 -11.734 -3.928 -2.845 1.00 4.20 C ATOM 1260 C LEU A 84 -11.572 -5.367 -3.372 1.00 4.81 C ATOM 1261 O LEU A 84 -10.446 -5.832 -3.593 1.00 5.47 O ATOM 1262 CB LEU A 84 -10.886 -3.757 -1.578 1.00 4.05 C ATOM 1263 CG LEU A 84 -11.135 -2.486 -0.735 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -10.122 -2.383 0.392 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -11.138 -1.210 -1.568 1.00 3.49 C ATOM 0 H LEU A 84 -13.531 -4.200 -1.812 1.00 3.56 H new ATOM 0 HA LEU A 84 -11.395 -3.228 -3.608 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -11.051 -4.625 -0.940 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -9.836 -3.771 -1.869 1.00 4.05 H new ATOM 0 HG LEU A 84 -12.134 -2.586 -0.311 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -10.315 -1.481 0.973 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -10.207 -3.257 1.038 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -9.116 -2.337 -0.026 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -11.318 -0.353 -0.919 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -10.173 -1.096 -2.062 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -11.925 -1.268 -2.319 1.00 3.49 H new