USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=15 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 169:sc= -0.322 (180deg=-0.509) USER MOD Single : A 45 SER OG : rot -136:sc= -3.16! USER MOD Single : A 47 GLN : amide:sc= -0.946 X(o=-0.95,f=-0.53) USER MOD Single : A 48 CYS SG : rot -170:sc= -7.23! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 CYS SG : rot -130:sc= -2.15! USER MOD Single : A 52 MET CE :methyl -139:sc= -0.102 (180deg=-0.494) USER MOD Single : A 53 GLN :FLIP amide:sc= -0.381 F(o=-3.5!,f=-0.38) USER MOD Single : A 54 THR OG1 : rot 111:sc= 0.741 USER MOD Single : A 57 CYS SG : rot 38:sc= 0.971 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0085 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.151 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.121) USER MOD Single : A 64 CYS SG : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HD1:sc= -0.139 X(o=-0.14,f=-0.0093) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 HIS : no HE2:sc= -0.335 K(o=-0.33,f=-0.87) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 CYS SG : rot 180:sc= 0 USER MOD Single : A 83 HIS : no HD1:sc= -0.0385 X(o=-0.038,f=-0.00076) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -2.736 4.795 4.730 1.00 5.27 N ATOM 639 CA MET A 44 -2.896 3.748 3.696 1.00 5.14 C ATOM 640 C MET A 44 -4.386 3.529 3.310 1.00 4.41 C ATOM 641 O MET A 44 -4.700 2.652 2.538 1.00 4.57 O ATOM 642 CB MET A 44 -2.191 2.422 4.142 1.00 5.83 C ATOM 643 CG MET A 44 -2.197 1.286 3.107 1.00 6.40 C ATOM 644 SD MET A 44 -1.315 -0.186 3.675 1.00 6.97 S ATOM 645 CE MET A 44 -1.528 -1.273 2.271 1.00 7.62 C ATOM 0 HA MET A 44 -2.402 4.094 2.788 1.00 5.14 H new ATOM 0 HB2 MET A 44 -1.156 2.650 4.398 1.00 5.83 H new ATOM 0 HB3 MET A 44 -2.673 2.063 5.051 1.00 5.83 H new ATOM 0 HG2 MET A 44 -3.228 1.019 2.874 1.00 6.40 H new ATOM 0 HG3 MET A 44 -1.743 1.641 2.182 1.00 6.40 H new ATOM 0 HE1 MET A 44 -0.881 -2.143 2.383 1.00 7.62 H new ATOM 0 HE2 MET A 44 -2.567 -1.598 2.217 1.00 7.62 H new ATOM 0 HE3 MET A 44 -1.266 -0.741 1.356 1.00 7.62 H new ATOM 655 N SER A 45 -5.268 4.381 3.817 1.00 3.91 N ATOM 656 CA SER A 45 -6.703 4.313 3.544 1.00 3.31 C ATOM 657 C SER A 45 -7.346 2.953 3.899 1.00 3.15 C ATOM 658 O SER A 45 -7.699 2.704 5.047 1.00 3.30 O ATOM 659 CB SER A 45 -7.034 4.681 2.091 1.00 3.27 C ATOM 660 OG SER A 45 -8.409 4.550 1.830 1.00 3.82 O ATOM 0 H SER A 45 -5.007 5.148 4.436 1.00 3.91 H new ATOM 0 HA SER A 45 -7.141 5.057 4.209 1.00 3.31 H new ATOM 0 HB2 SER A 45 -6.720 5.706 1.893 1.00 3.27 H new ATOM 0 HB3 SER A 45 -6.471 4.039 1.414 1.00 3.27 H new ATOM 0 HG SER A 45 -8.537 4.105 0.966 1.00 3.82 H new ATOM 666 N ILE A 46 -7.488 2.091 2.892 1.00 3.06 N ATOM 667 CA ILE A 46 -8.142 0.800 3.030 1.00 2.90 C ATOM 668 C ILE A 46 -7.195 -0.323 2.563 1.00 3.39 C ATOM 669 O ILE A 46 -6.248 -0.064 1.839 1.00 3.76 O ATOM 670 CB ILE A 46 -9.434 0.773 2.140 1.00 2.48 C ATOM 671 CG1 ILE A 46 -10.252 2.043 2.368 1.00 2.40 C ATOM 672 CG2 ILE A 46 -10.283 -0.456 2.444 1.00 2.38 C ATOM 673 CD1 ILE A 46 -11.583 2.103 1.639 1.00 2.53 C ATOM 0 H ILE A 46 -7.147 2.276 1.949 1.00 3.06 H new ATOM 0 HA ILE A 46 -8.403 0.646 4.077 1.00 2.90 H new ATOM 0 HB ILE A 46 -9.127 0.725 1.095 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -10.438 2.147 3.437 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -9.652 2.900 2.064 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -11.172 -0.449 1.813 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -9.703 -1.357 2.244 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -10.582 -0.442 3.492 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -12.082 3.044 1.869 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -11.413 2.036 0.564 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -12.211 1.272 1.959 1.00 2.53 H new ATOM 685 N GLN A 47 -7.472 -1.550 2.975 1.00 3.62 N ATOM 686 CA GLN A 47 -6.696 -2.718 2.582 1.00 4.26 C ATOM 687 C GLN A 47 -7.607 -3.713 1.853 1.00 4.05 C ATOM 688 O GLN A 47 -8.706 -4.022 2.311 1.00 3.59 O ATOM 689 CB GLN A 47 -6.042 -3.362 3.821 1.00 4.89 C ATOM 690 CG GLN A 47 -5.285 -4.661 3.551 1.00 5.73 C ATOM 691 CD GLN A 47 -4.665 -5.266 4.811 1.00 6.34 C ATOM 692 OE1 GLN A 47 -4.535 -6.478 4.933 1.00 6.66 O ATOM 693 NE2 GLN A 47 -4.265 -4.436 5.733 1.00 6.79 N ATOM 0 H GLN A 47 -8.250 -1.766 3.598 1.00 3.62 H new ATOM 0 HA GLN A 47 -5.898 -2.418 1.903 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -5.353 -2.643 4.264 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -6.817 -3.558 4.561 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -5.966 -5.385 3.104 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -4.498 -4.471 2.821 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -4.387 -3.432 5.603 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -3.830 -4.791 6.585 1.00 6.79 H new ATOM 702 N CYS A 48 -7.143 -4.170 0.721 1.00 4.51 N ATOM 703 CA CYS A 48 -7.865 -5.078 -0.150 1.00 4.51 C ATOM 704 C CYS A 48 -8.011 -6.471 0.471 1.00 4.78 C ATOM 705 O CYS A 48 -7.034 -7.053 0.957 1.00 5.43 O ATOM 706 CB CYS A 48 -7.128 -5.178 -1.472 1.00 5.18 C ATOM 707 SG CYS A 48 -8.038 -6.004 -2.781 1.00 5.33 S ATOM 0 H CYS A 48 -6.223 -3.916 0.362 1.00 4.51 H new ATOM 0 HA CYS A 48 -8.870 -4.683 -0.302 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -6.871 -4.173 -1.806 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -6.190 -5.709 -1.310 1.00 5.18 H new ATOM 0 HG CYS A 48 -7.247 -6.219 -3.790 1.00 5.33 H new ATOM 713 N LYS A 49 -9.227 -7.003 0.378 1.00 4.37 N ATOM 714 CA LYS A 49 -9.645 -8.306 0.933 1.00 4.60 C ATOM 715 C LYS A 49 -8.846 -9.434 0.269 1.00 5.45 C ATOM 716 O LYS A 49 -8.609 -10.474 0.866 1.00 5.91 O ATOM 717 CB LYS A 49 -11.158 -8.486 0.574 1.00 4.03 C ATOM 718 CG LYS A 49 -11.997 -9.483 1.412 1.00 4.13 C ATOM 719 CD LYS A 49 -11.553 -10.959 1.356 1.00 4.80 C ATOM 720 CE LYS A 49 -11.763 -11.590 -0.018 1.00 5.08 C ATOM 721 NZ LYS A 49 -11.376 -13.026 -0.016 1.00 5.64 N ATOM 0 H LYS A 49 -9.987 -6.524 -0.105 1.00 4.37 H new ATOM 0 HA LYS A 49 -9.477 -8.339 2.009 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -11.635 -7.509 0.644 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -11.218 -8.796 -0.469 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -11.977 -9.158 2.452 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -13.033 -9.424 1.079 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -10.499 -11.027 1.624 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -12.108 -11.529 2.101 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -12.809 -11.493 -0.309 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -11.174 -11.053 -0.761 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -11.529 -13.428 -0.963 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -10.372 -13.115 0.239 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -11.956 -13.541 0.677 1.00 5.64 H new ATOM 735 N VAL A 50 -8.444 -9.212 -0.971 1.00 5.76 N ATOM 736 CA VAL A 50 -7.781 -10.255 -1.761 1.00 6.62 C ATOM 737 C VAL A 50 -6.470 -10.699 -1.138 1.00 7.31 C ATOM 738 O VAL A 50 -6.042 -11.833 -1.347 1.00 7.94 O ATOM 739 CB VAL A 50 -7.557 -9.836 -3.241 1.00 6.99 C ATOM 740 CG1 VAL A 50 -8.853 -9.360 -3.861 1.00 6.73 C ATOM 741 CG2 VAL A 50 -6.442 -8.791 -3.385 1.00 7.56 C ATOM 0 H VAL A 50 -8.561 -8.324 -1.458 1.00 5.76 H new ATOM 0 HA VAL A 50 -8.466 -11.103 -1.757 1.00 6.62 H new ATOM 0 HB VAL A 50 -7.224 -10.719 -3.787 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -8.676 -9.071 -4.897 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -9.588 -10.164 -3.829 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -9.229 -8.502 -3.304 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -6.322 -8.529 -4.436 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -6.704 -7.899 -2.817 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -5.507 -9.202 -3.004 1.00 7.56 H new ATOM 751 N CYS A 51 -5.854 -9.816 -0.356 1.00 7.22 N ATOM 752 CA CYS A 51 -4.613 -10.136 0.297 1.00 7.91 C ATOM 753 C CYS A 51 -4.254 -9.069 1.333 1.00 7.66 C ATOM 754 O CYS A 51 -4.458 -9.269 2.524 1.00 7.62 O ATOM 755 CB CYS A 51 -3.477 -10.315 -0.731 1.00 8.65 C ATOM 756 SG CYS A 51 -1.911 -10.867 -0.030 1.00 9.28 S ATOM 0 H CYS A 51 -6.204 -8.877 -0.167 1.00 7.22 H new ATOM 0 HA CYS A 51 -4.741 -11.084 0.820 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -3.797 -11.035 -1.484 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -3.316 -9.367 -1.244 1.00 8.65 H new ATOM 0 HG CYS A 51 -0.952 -10.098 -0.452 1.00 9.28 H new ATOM 762 N MET A 52 -3.753 -7.927 0.856 1.00 7.53 N ATOM 763 CA MET A 52 -3.288 -6.842 1.724 1.00 7.36 C ATOM 764 C MET A 52 -3.011 -5.569 0.936 1.00 7.19 C ATOM 765 O MET A 52 -2.154 -4.797 1.300 1.00 7.51 O ATOM 766 CB MET A 52 -1.993 -7.270 2.427 1.00 8.14 C ATOM 767 CG MET A 52 -0.902 -7.817 1.513 1.00 8.25 C ATOM 768 SD MET A 52 0.595 -8.313 2.406 1.00 9.18 S ATOM 769 CE MET A 52 1.120 -6.754 3.126 1.00 9.44 C ATOM 0 H MET A 52 -3.658 -7.728 -0.140 1.00 7.53 H new ATOM 0 HA MET A 52 -4.076 -6.638 2.449 1.00 7.36 H new ATOM 0 HB2 MET A 52 -1.593 -6.413 2.969 1.00 8.14 H new ATOM 0 HB3 MET A 52 -2.237 -8.030 3.169 1.00 8.14 H new ATOM 0 HG2 MET A 52 -1.292 -8.675 0.966 1.00 8.25 H new ATOM 0 HG3 MET A 52 -0.642 -7.059 0.774 1.00 8.25 H new ATOM 0 HE1 MET A 52 2.204 -6.664 3.049 1.00 9.44 H new ATOM 0 HE2 MET A 52 0.649 -5.929 2.591 1.00 9.44 H new ATOM 0 HE3 MET A 52 0.827 -6.721 4.175 1.00 9.44 H new ATOM 779 N GLN A 53 -3.754 -5.329 -0.128 1.00 6.77 N ATOM 780 CA GLN A 53 -3.432 -4.185 -1.007 1.00 6.78 C ATOM 781 C GLN A 53 -4.185 -2.979 -0.531 1.00 5.99 C ATOM 782 O GLN A 53 -4.704 -3.002 0.556 1.00 5.51 O ATOM 783 CB GLN A 53 -3.767 -4.532 -2.447 1.00 7.00 C ATOM 784 CG GLN A 53 -3.188 -5.867 -2.837 1.00 7.73 C ATOM 785 CD GLN A 53 -1.664 -5.940 -2.621 1.00 8.54 C ATOM 786 OE1 GLN A 53 -1.268 -6.347 -1.429 1.00 9.11 O flip ATOM 787 NE2 GLN A 53 -0.883 -5.628 -3.499 1.00 8.65 N flip ATOM 0 H GLN A 53 -4.563 -5.882 -0.412 1.00 6.77 H new ATOM 0 HA GLN A 53 -2.366 -3.961 -0.966 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -4.849 -4.551 -2.577 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -3.380 -3.758 -3.109 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -3.671 -6.652 -2.255 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -3.412 -6.063 -3.885 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -1.232 -5.319 -4.406 1.00 8.65 H new ATOM 0 HE22 GLN A 53 0.122 -5.675 -3.329 1.00 8.65 H new ATOM 796 N THR A 54 -4.265 -1.948 -1.301 1.00 5.92 N ATOM 797 CA THR A 54 -4.904 -0.780 -0.804 1.00 5.23 C ATOM 798 C THR A 54 -5.848 -0.157 -1.828 1.00 5.04 C ATOM 799 O THR A 54 -5.854 -0.529 -3.008 1.00 5.63 O ATOM 800 CB THR A 54 -3.851 0.253 -0.282 1.00 5.45 C ATOM 801 OG1 THR A 54 -4.464 1.435 0.201 1.00 4.93 O ATOM 802 CG2 THR A 54 -2.891 0.617 -1.363 1.00 5.93 C ATOM 0 H THR A 54 -3.906 -1.889 -2.254 1.00 5.92 H new ATOM 0 HA THR A 54 -5.523 -1.083 0.040 1.00 5.23 H new ATOM 0 HB THR A 54 -3.321 -0.227 0.541 1.00 5.45 H new ATOM 0 HG1 THR A 54 -4.362 1.482 1.175 1.00 4.93 H new ATOM 0 HG21 THR A 54 -2.167 1.336 -0.980 1.00 5.93 H new ATOM 0 HG22 THR A 54 -2.369 -0.278 -1.702 1.00 5.93 H new ATOM 0 HG23 THR A 54 -3.434 1.059 -2.198 1.00 5.93 H new ATOM 810 N PHE A 55 -6.641 0.751 -1.335 1.00 4.34 N ATOM 811 CA PHE A 55 -7.568 1.553 -2.087 1.00 4.27 C ATOM 812 C PHE A 55 -7.408 2.964 -1.579 1.00 3.93 C ATOM 813 O PHE A 55 -6.987 3.142 -0.438 1.00 3.54 O ATOM 814 CB PHE A 55 -9.022 1.077 -1.890 1.00 3.91 C ATOM 815 CG PHE A 55 -9.344 -0.261 -2.509 1.00 4.29 C ATOM 816 CD1 PHE A 55 -9.710 -0.326 -3.839 1.00 4.83 C ATOM 817 CD2 PHE A 55 -9.293 -1.450 -1.772 1.00 4.24 C ATOM 818 CE1 PHE A 55 -10.004 -1.531 -4.438 1.00 5.27 C ATOM 819 CE2 PHE A 55 -9.601 -2.651 -2.375 1.00 4.63 C ATOM 820 CZ PHE A 55 -9.956 -2.686 -3.708 1.00 5.13 C ATOM 0 H PHE A 55 -6.660 0.965 -0.338 1.00 4.34 H new ATOM 0 HA PHE A 55 -7.361 1.478 -3.154 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -9.230 1.026 -0.821 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -9.694 1.826 -2.310 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -9.767 0.583 -4.419 1.00 4.83 H new ATOM 0 HD2 PHE A 55 -9.012 -1.427 -0.729 1.00 4.24 H new ATOM 0 HE1 PHE A 55 -10.272 -1.563 -5.484 1.00 5.27 H new ATOM 0 HE2 PHE A 55 -9.564 -3.566 -1.803 1.00 4.63 H new ATOM 0 HZ PHE A 55 -10.197 -3.629 -4.176 1.00 5.13 H new ATOM 830 N ILE A 56 -7.713 3.945 -2.407 1.00 4.24 N ATOM 831 CA ILE A 56 -7.551 5.349 -2.034 1.00 4.10 C ATOM 832 C ILE A 56 -8.762 5.848 -1.248 1.00 3.68 C ATOM 833 O ILE A 56 -9.920 5.571 -1.631 1.00 3.75 O ATOM 834 CB ILE A 56 -7.327 6.267 -3.296 1.00 4.78 C ATOM 835 CG1 ILE A 56 -7.121 7.736 -2.912 1.00 4.73 C ATOM 836 CG2 ILE A 56 -8.433 6.115 -4.337 1.00 5.23 C ATOM 837 CD1 ILE A 56 -5.883 7.974 -2.066 1.00 4.53 C ATOM 0 H ILE A 56 -8.077 3.800 -3.349 1.00 4.24 H new ATOM 0 HA ILE A 56 -6.664 5.409 -1.404 1.00 4.10 H new ATOM 0 HB ILE A 56 -6.405 5.918 -3.761 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -7.051 8.334 -3.821 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -7.997 8.087 -2.366 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -8.228 6.770 -5.184 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -8.471 5.081 -4.679 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -9.391 6.386 -3.893 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -5.801 9.035 -1.832 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -5.959 7.403 -1.141 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -4.999 7.655 -2.617 1.00 4.53 H new ATOM 849 N CYS A 57 -8.509 6.550 -0.137 1.00 3.44 N ATOM 850 CA CYS A 57 -9.566 7.126 0.635 1.00 3.38 C ATOM 851 C CYS A 57 -10.213 8.320 -0.070 1.00 3.93 C ATOM 852 O CYS A 57 -9.933 9.477 0.234 1.00 4.21 O ATOM 853 CB CYS A 57 -9.095 7.517 2.064 1.00 3.28 C ATOM 854 SG CYS A 57 -10.408 8.099 3.164 1.00 4.03 S ATOM 0 H CYS A 57 -7.573 6.721 0.231 1.00 3.44 H new ATOM 0 HA CYS A 57 -10.327 6.353 0.735 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -8.614 6.653 2.522 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -8.338 8.297 1.981 1.00 3.28 H new ATOM 0 HG CYS A 57 -11.488 7.406 2.955 1.00 4.03 H new ATOM 860 N THR A 58 -10.991 8.037 -1.064 1.00 4.31 N ATOM 861 CA THR A 58 -11.838 9.039 -1.659 1.00 5.03 C ATOM 862 C THR A 58 -13.109 9.182 -0.823 1.00 5.13 C ATOM 863 O THR A 58 -13.969 10.029 -1.094 1.00 5.79 O ATOM 864 CB THR A 58 -12.187 8.690 -3.121 1.00 5.61 C ATOM 865 OG1 THR A 58 -12.606 7.319 -3.208 1.00 6.01 O ATOM 866 CG2 THR A 58 -10.993 8.925 -4.026 1.00 5.89 C ATOM 0 H THR A 58 -11.063 7.113 -1.490 1.00 4.31 H new ATOM 0 HA THR A 58 -11.300 9.987 -1.673 1.00 5.03 H new ATOM 0 HB THR A 58 -13.001 9.337 -3.448 1.00 5.61 H new ATOM 0 HG1 THR A 58 -12.828 7.103 -4.138 1.00 6.01 H new ATOM 0 HG21 THR A 58 -11.259 8.673 -5.053 1.00 5.89 H new ATOM 0 HG22 THR A 58 -10.698 9.973 -3.974 1.00 5.89 H new ATOM 0 HG23 THR A 58 -10.162 8.298 -3.702 1.00 5.89 H new ATOM 874 N THR A 59 -13.213 8.334 0.195 1.00 4.66 N ATOM 875 CA THR A 59 -14.325 8.316 1.127 1.00 4.98 C ATOM 876 C THR A 59 -13.862 7.558 2.355 1.00 4.60 C ATOM 877 O THR A 59 -12.987 6.697 2.248 1.00 4.34 O ATOM 878 CB THR A 59 -15.602 7.623 0.508 1.00 5.47 C ATOM 879 OG1 THR A 59 -16.002 8.296 -0.690 1.00 6.19 O ATOM 880 CG2 THR A 59 -16.783 7.653 1.485 1.00 5.90 C ATOM 0 H THR A 59 -12.508 7.625 0.396 1.00 4.66 H new ATOM 0 HA THR A 59 -14.615 9.337 1.374 1.00 4.98 H new ATOM 0 HB THR A 59 -15.333 6.589 0.294 1.00 5.47 H new ATOM 0 HG1 THR A 59 -16.793 7.855 -1.064 1.00 6.19 H new ATOM 0 HG21 THR A 59 -17.646 7.168 1.028 1.00 5.90 H new ATOM 0 HG22 THR A 59 -16.512 7.125 2.399 1.00 5.90 H new ATOM 0 HG23 THR A 59 -17.032 8.687 1.723 1.00 5.90 H new ATOM 888 N SER A 60 -14.386 7.895 3.507 1.00 4.93 N ATOM 889 CA SER A 60 -14.009 7.216 4.695 1.00 5.08 C ATOM 890 C SER A 60 -14.779 5.921 4.725 1.00 4.91 C ATOM 891 O SER A 60 -15.963 5.901 4.349 1.00 5.44 O ATOM 892 CB SER A 60 -14.328 8.087 5.924 1.00 5.82 C ATOM 893 OG SER A 60 -13.888 7.484 7.131 1.00 6.47 O ATOM 0 H SER A 60 -15.074 8.637 3.635 1.00 4.93 H new ATOM 0 HA SER A 60 -12.938 7.015 4.716 1.00 5.08 H new ATOM 0 HB2 SER A 60 -13.853 9.061 5.811 1.00 5.82 H new ATOM 0 HB3 SER A 60 -15.403 8.261 5.976 1.00 5.82 H new ATOM 0 HG SER A 60 -14.107 8.068 7.887 1.00 6.47 H new ATOM 899 N GLU A 61 -14.121 4.851 5.148 1.00 4.39 N ATOM 900 CA GLU A 61 -14.743 3.517 5.194 1.00 4.24 C ATOM 901 C GLU A 61 -16.050 3.564 5.972 1.00 4.81 C ATOM 902 O GLU A 61 -16.984 2.874 5.647 1.00 4.86 O ATOM 903 CB GLU A 61 -13.818 2.481 5.866 1.00 4.06 C ATOM 904 CG GLU A 61 -14.391 1.060 5.813 1.00 4.21 C ATOM 905 CD GLU A 61 -13.612 0.048 6.620 1.00 4.27 C ATOM 906 OE1 GLU A 61 -12.524 -0.354 6.188 1.00 4.60 O ATOM 907 OE2 GLU A 61 -14.120 -0.370 7.696 1.00 4.34 O ATOM 0 H GLU A 61 -13.152 4.872 5.467 1.00 4.39 H new ATOM 0 HA GLU A 61 -14.927 3.218 4.162 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -12.845 2.495 5.375 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -13.655 2.765 6.906 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -15.420 1.081 6.173 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -14.424 0.732 4.774 1.00 4.21 H new ATOM 914 N VAL A 62 -16.104 4.426 6.972 1.00 5.34 N ATOM 915 CA VAL A 62 -17.248 4.549 7.833 1.00 6.05 C ATOM 916 C VAL A 62 -18.520 4.984 7.079 1.00 6.40 C ATOM 917 O VAL A 62 -19.615 4.553 7.430 1.00 6.81 O ATOM 918 CB VAL A 62 -16.938 5.474 9.023 1.00 6.66 C ATOM 919 CG1 VAL A 62 -18.142 5.624 9.938 1.00 7.23 C ATOM 920 CG2 VAL A 62 -15.746 4.924 9.804 1.00 7.09 C ATOM 0 H VAL A 62 -15.342 5.063 7.205 1.00 5.34 H new ATOM 0 HA VAL A 62 -17.463 3.555 8.225 1.00 6.05 H new ATOM 0 HB VAL A 62 -16.693 6.462 8.633 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -17.888 6.284 10.768 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -18.974 6.050 9.377 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -18.428 4.646 10.326 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -15.528 5.581 10.646 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -15.982 3.926 10.174 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -14.875 4.872 9.150 1.00 7.09 H new ATOM 930 N LYS A 63 -18.392 5.778 6.023 1.00 6.35 N ATOM 931 CA LYS A 63 -19.603 6.171 5.304 1.00 6.86 C ATOM 932 C LYS A 63 -19.992 5.004 4.394 1.00 6.61 C ATOM 933 O LYS A 63 -21.165 4.689 4.214 1.00 7.11 O ATOM 934 CB LYS A 63 -19.395 7.493 4.508 1.00 7.01 C ATOM 935 CG LYS A 63 -20.707 8.223 4.055 1.00 7.83 C ATOM 936 CD LYS A 63 -21.595 7.427 3.064 1.00 8.08 C ATOM 937 CE LYS A 63 -20.998 7.331 1.665 1.00 8.93 C ATOM 938 NZ LYS A 63 -20.978 8.650 0.985 1.00 9.36 N ATOM 0 H LYS A 63 -17.514 6.147 5.658 1.00 6.35 H new ATOM 0 HA LYS A 63 -20.411 6.379 6.005 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -18.812 8.179 5.123 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -18.798 7.273 3.623 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -21.298 8.457 4.940 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -20.435 9.172 3.593 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -21.752 6.422 3.454 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -22.574 7.902 3.002 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -19.983 6.939 1.729 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -21.576 6.624 1.070 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -20.743 8.519 -0.020 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -21.914 9.097 1.066 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -20.263 9.260 1.431 1.00 9.36 H new ATOM 952 N CYS A 64 -18.993 4.339 3.863 1.00 5.90 N ATOM 953 CA CYS A 64 -19.221 3.180 3.031 1.00 5.63 C ATOM 954 C CYS A 64 -19.804 2.052 3.890 1.00 5.60 C ATOM 955 O CYS A 64 -20.560 1.230 3.417 1.00 5.71 O ATOM 956 CB CYS A 64 -17.909 2.752 2.372 1.00 4.97 C ATOM 957 SG CYS A 64 -17.142 4.043 1.358 1.00 4.95 S ATOM 0 H CYS A 64 -18.011 4.582 3.993 1.00 5.90 H new ATOM 0 HA CYS A 64 -19.933 3.419 2.241 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -17.206 2.448 3.148 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -18.095 1.877 1.749 1.00 4.97 H new ATOM 0 HG CYS A 64 -16.037 3.591 0.843 1.00 4.95 H new ATOM 963 N ARG A 65 -19.464 2.084 5.166 1.00 5.62 N ATOM 964 CA ARG A 65 -19.892 1.137 6.142 1.00 5.84 C ATOM 965 C ARG A 65 -21.392 1.114 6.293 1.00 6.60 C ATOM 966 O ARG A 65 -22.007 0.066 6.123 1.00 6.69 O ATOM 967 CB ARG A 65 -19.219 1.445 7.465 1.00 5.99 C ATOM 968 CG ARG A 65 -19.656 0.572 8.587 1.00 5.98 C ATOM 969 CD ARG A 65 -18.865 0.872 9.844 1.00 6.32 C ATOM 970 NE ARG A 65 -19.204 -0.033 10.944 1.00 6.70 N ATOM 971 CZ ARG A 65 -18.515 -0.143 12.098 1.00 7.13 C ATOM 972 NH1 ARG A 65 -17.417 0.604 12.316 1.00 7.25 N ATOM 973 NH2 ARG A 65 -18.901 -1.012 13.021 1.00 7.69 N ATOM 0 H ARG A 65 -18.856 2.807 5.552 1.00 5.62 H new ATOM 0 HA ARG A 65 -19.599 0.142 5.806 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -18.140 1.348 7.343 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -19.418 2.484 7.728 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -20.719 0.721 8.777 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -19.525 -0.474 8.311 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -17.800 0.794 9.627 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -19.053 1.901 10.152 1.00 6.32 H new ATOM 0 HE ARG A 65 -20.025 -0.627 10.828 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -17.098 1.262 11.605 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -16.904 0.512 13.193 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -19.720 -1.598 12.859 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -18.379 -1.095 13.894 1.00 7.69 H new ATOM 987 N GLU A 66 -21.982 2.272 6.563 1.00 7.20 N ATOM 988 CA GLU A 66 -23.430 2.354 6.764 1.00 8.03 C ATOM 989 C GLU A 66 -24.165 1.970 5.488 1.00 8.03 C ATOM 990 O GLU A 66 -25.229 1.373 5.529 1.00 8.42 O ATOM 991 CB GLU A 66 -23.866 3.752 7.229 1.00 8.67 C ATOM 992 CG GLU A 66 -23.528 4.863 6.233 1.00 8.45 C ATOM 993 CD GLU A 66 -24.078 6.209 6.634 1.00 9.17 C ATOM 994 OE1 GLU A 66 -25.248 6.486 6.375 1.00 9.78 O ATOM 995 OE2 GLU A 66 -23.315 7.002 7.250 1.00 9.24 O ATOM 0 H GLU A 66 -21.489 3.161 6.648 1.00 7.20 H new ATOM 0 HA GLU A 66 -23.691 1.649 7.553 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -24.942 3.748 7.404 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -23.388 3.974 8.183 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -22.445 4.935 6.133 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -23.921 4.595 5.252 1.00 8.45 H new ATOM 1002 N HIS A 67 -23.569 2.306 4.355 1.00 7.64 N ATOM 1003 CA HIS A 67 -24.161 1.989 3.083 1.00 7.74 C ATOM 1004 C HIS A 67 -24.079 0.485 2.854 1.00 7.19 C ATOM 1005 O HIS A 67 -25.007 -0.124 2.329 1.00 7.42 O ATOM 1006 CB HIS A 67 -23.457 2.772 1.943 1.00 7.65 C ATOM 1007 CG HIS A 67 -24.107 2.602 0.590 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -24.799 3.610 -0.045 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -24.145 1.548 -0.249 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -25.245 3.172 -1.199 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -24.856 1.928 -1.343 1.00 8.28 N ATOM 0 H HIS A 67 -22.677 2.797 4.299 1.00 7.64 H new ATOM 0 HA HIS A 67 -25.209 2.288 3.084 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -23.444 3.832 2.198 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -22.419 2.446 1.880 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -23.694 0.581 -0.083 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -25.831 3.738 -1.908 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -25.056 1.338 -2.150 1.00 8.28 H new ATOM 1020 N ALA A 68 -22.987 -0.101 3.279 1.00 6.53 N ATOM 1021 CA ALA A 68 -22.745 -1.506 3.111 1.00 6.01 C ATOM 1022 C ALA A 68 -23.641 -2.342 3.997 1.00 6.43 C ATOM 1023 O ALA A 68 -24.268 -3.265 3.529 1.00 6.43 O ATOM 1024 CB ALA A 68 -21.284 -1.833 3.370 1.00 5.28 C ATOM 0 H ALA A 68 -22.234 0.394 3.757 1.00 6.53 H new ATOM 0 HA ALA A 68 -22.982 -1.755 2.077 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -21.122 -2.903 3.238 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -20.658 -1.281 2.669 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -21.023 -1.550 4.390 1.00 5.28 H new ATOM 1030 N GLU A 69 -23.726 -2.003 5.271 1.00 6.88 N ATOM 1031 CA GLU A 69 -24.510 -2.798 6.207 1.00 7.44 C ATOM 1032 C GLU A 69 -26.014 -2.648 5.985 1.00 8.10 C ATOM 1033 O GLU A 69 -26.795 -3.477 6.426 1.00 8.50 O ATOM 1034 CB GLU A 69 -24.086 -2.568 7.673 1.00 7.93 C ATOM 1035 CG GLU A 69 -24.237 -1.157 8.217 1.00 7.64 C ATOM 1036 CD GLU A 69 -23.677 -1.041 9.630 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -22.471 -0.790 9.778 1.00 7.77 O ATOM 1038 OE2 GLU A 69 -24.458 -1.176 10.604 1.00 7.78 O ATOM 0 H GLU A 69 -23.267 -1.190 5.681 1.00 6.88 H new ATOM 0 HA GLU A 69 -24.284 -3.843 5.993 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -24.668 -3.239 8.304 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -23.041 -2.861 7.774 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -23.721 -0.456 7.561 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -25.290 -0.877 8.218 1.00 7.64 H new ATOM 1045 N ALA A 70 -26.403 -1.598 5.282 1.00 8.29 N ATOM 1046 CA ALA A 70 -27.788 -1.377 4.937 1.00 8.98 C ATOM 1047 C ALA A 70 -28.115 -1.952 3.559 1.00 8.74 C ATOM 1048 O ALA A 70 -29.281 -2.151 3.230 1.00 9.31 O ATOM 1049 CB ALA A 70 -28.119 0.114 4.967 1.00 9.41 C ATOM 0 H ALA A 70 -25.766 -0.879 4.937 1.00 8.29 H new ATOM 0 HA ALA A 70 -28.398 -1.893 5.679 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -29.167 0.259 4.704 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -27.938 0.507 5.967 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -27.489 0.641 4.251 1.00 9.41 H new ATOM 1055 N LYS A 71 -27.091 -2.205 2.756 1.00 7.94 N ATOM 1056 CA LYS A 71 -27.296 -2.730 1.402 1.00 7.72 C ATOM 1057 C LYS A 71 -26.652 -4.102 1.223 1.00 7.00 C ATOM 1058 O LYS A 71 -27.336 -5.113 1.342 1.00 7.10 O ATOM 1059 CB LYS A 71 -26.805 -1.735 0.311 1.00 7.70 C ATOM 1060 CG LYS A 71 -27.565 -0.407 0.250 1.00 8.55 C ATOM 1061 CD LYS A 71 -29.044 -0.601 -0.104 1.00 9.28 C ATOM 1062 CE LYS A 71 -29.784 0.727 -0.143 1.00 10.04 C ATOM 1063 NZ LYS A 71 -31.209 0.549 -0.474 1.00 10.32 N ATOM 0 H LYS A 71 -26.114 -2.058 3.011 1.00 7.94 H new ATOM 0 HA LYS A 71 -28.372 -2.851 1.273 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -25.750 -1.524 0.483 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -26.878 -2.222 -0.661 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -27.487 0.099 1.212 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -27.098 0.243 -0.490 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -29.126 -1.094 -1.073 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -29.512 -1.259 0.629 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -29.694 1.222 0.824 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -29.318 1.381 -0.880 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -31.680 1.476 -0.491 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -31.295 0.100 -1.408 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -31.659 -0.055 0.243 1.00 10.32 H new ATOM 1077 N HIS A 72 -25.327 -4.116 0.976 1.00 6.33 N ATOM 1078 CA HIS A 72 -24.517 -5.354 0.743 1.00 5.62 C ATOM 1079 C HIS A 72 -25.178 -6.384 -0.212 1.00 5.65 C ATOM 1080 O HIS A 72 -25.322 -7.556 0.147 1.00 5.60 O ATOM 1081 CB HIS A 72 -24.041 -6.039 2.067 1.00 5.47 C ATOM 1082 CG HIS A 72 -25.143 -6.525 3.010 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -25.725 -7.775 2.929 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -25.751 -5.912 4.045 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -26.627 -7.903 3.872 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -26.665 -6.785 4.562 1.00 7.47 N ATOM 0 H HIS A 72 -24.771 -3.262 0.930 1.00 6.33 H new ATOM 0 HA HIS A 72 -23.631 -4.987 0.226 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -23.413 -6.891 1.805 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -23.411 -5.334 2.610 1.00 5.47 H new ATOM 0 HD1 HIS A 72 -25.489 -8.490 2.241 1.00 6.44 H new ATOM 0 HD2 HIS A 72 -25.552 -4.912 4.401 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -27.235 -8.778 4.051 1.00 7.21 H new ATOM 1095 N PRO A 73 -25.577 -5.979 -1.445 1.00 5.90 N ATOM 1096 CA PRO A 73 -26.230 -6.884 -2.369 1.00 6.06 C ATOM 1097 C PRO A 73 -25.267 -7.871 -3.025 1.00 5.49 C ATOM 1098 O PRO A 73 -25.410 -9.087 -2.880 1.00 5.49 O ATOM 1099 CB PRO A 73 -26.878 -5.968 -3.424 1.00 6.60 C ATOM 1100 CG PRO A 73 -26.616 -4.565 -2.961 1.00 6.81 C ATOM 1101 CD PRO A 73 -25.457 -4.637 -2.004 1.00 6.21 C ATOM 0 HA PRO A 73 -26.953 -7.511 -1.847 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -26.448 -6.141 -4.410 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -27.948 -6.160 -3.505 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -26.382 -3.916 -3.805 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -27.496 -4.148 -2.472 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -24.504 -4.495 -2.513 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -25.523 -3.871 -1.232 1.00 6.21 H new ATOM 1109 N LYS A 74 -24.275 -7.349 -3.719 1.00 5.12 N ATOM 1110 CA LYS A 74 -23.346 -8.178 -4.471 1.00 4.75 C ATOM 1111 C LYS A 74 -22.043 -7.450 -4.770 1.00 4.46 C ATOM 1112 O LYS A 74 -21.989 -6.544 -5.601 1.00 4.75 O ATOM 1113 CB LYS A 74 -23.981 -8.678 -5.779 1.00 5.23 C ATOM 1114 CG LYS A 74 -24.562 -7.573 -6.685 1.00 5.74 C ATOM 1115 CD LYS A 74 -25.063 -8.122 -8.021 1.00 6.36 C ATOM 1116 CE LYS A 74 -23.946 -8.788 -8.839 1.00 6.91 C ATOM 1117 NZ LYS A 74 -24.426 -9.251 -10.165 1.00 7.32 N ATOM 0 H LYS A 74 -24.089 -6.348 -3.779 1.00 5.12 H new ATOM 0 HA LYS A 74 -23.114 -9.037 -3.841 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -23.229 -9.231 -6.342 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -24.777 -9.381 -5.533 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -25.383 -7.077 -6.168 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -23.798 -6.818 -6.869 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -25.856 -8.847 -7.838 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -25.501 -7.311 -8.603 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -23.127 -8.082 -8.977 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -23.546 -9.635 -8.283 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -23.641 -9.694 -10.683 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -25.190 -9.945 -10.035 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -24.784 -8.439 -10.707 1.00 7.32 H new ATOM 1131 N ALA A 75 -21.020 -7.804 -4.064 1.00 4.19 N ATOM 1132 CA ALA A 75 -19.708 -7.246 -4.316 1.00 4.02 C ATOM 1133 C ALA A 75 -19.001 -8.054 -5.421 1.00 4.43 C ATOM 1134 O ALA A 75 -18.705 -9.224 -5.238 1.00 4.52 O ATOM 1135 CB ALA A 75 -18.882 -7.218 -3.035 1.00 3.36 C ATOM 0 H ALA A 75 -21.056 -8.480 -3.301 1.00 4.19 H new ATOM 0 HA ALA A 75 -19.817 -6.217 -4.659 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -17.899 -6.795 -3.245 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -19.388 -6.606 -2.289 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -18.767 -8.233 -2.654 1.00 3.36 H new ATOM 1141 N ASP A 76 -18.776 -7.431 -6.581 1.00 5.01 N ATOM 1142 CA ASP A 76 -18.105 -8.122 -7.708 1.00 5.63 C ATOM 1143 C ASP A 76 -16.769 -7.498 -8.036 1.00 5.81 C ATOM 1144 O ASP A 76 -15.727 -8.020 -7.662 1.00 5.63 O ATOM 1145 CB ASP A 76 -18.976 -8.144 -8.940 1.00 6.39 C ATOM 1146 CG ASP A 76 -18.316 -8.905 -10.081 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -18.429 -10.140 -10.125 1.00 6.80 O ATOM 1148 OD2 ASP A 76 -17.704 -8.263 -10.946 1.00 6.82 O ATOM 0 H ASP A 76 -19.040 -6.465 -6.772 1.00 5.01 H new ATOM 0 HA ASP A 76 -17.932 -9.148 -7.384 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -19.934 -8.606 -8.701 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -19.185 -7.122 -9.257 1.00 6.39 H new ATOM 1153 N VAL A 77 -16.791 -6.359 -8.711 1.00 6.30 N ATOM 1154 CA VAL A 77 -15.554 -5.650 -9.016 1.00 6.58 C ATOM 1155 C VAL A 77 -15.034 -4.995 -7.747 1.00 5.93 C ATOM 1156 O VAL A 77 -13.875 -4.654 -7.619 1.00 6.00 O ATOM 1157 CB VAL A 77 -15.745 -4.599 -10.150 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -16.249 -5.289 -11.410 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -16.697 -3.469 -9.734 1.00 7.55 C ATOM 0 H VAL A 77 -17.639 -5.909 -9.055 1.00 6.30 H new ATOM 0 HA VAL A 77 -14.823 -6.370 -9.384 1.00 6.58 H new ATOM 0 HB VAL A 77 -14.776 -4.141 -10.350 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -16.381 -4.551 -12.201 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -15.524 -6.037 -11.730 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -17.203 -5.774 -11.203 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -16.800 -2.760 -10.555 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -17.674 -3.887 -9.491 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -16.294 -2.957 -8.861 1.00 7.55 H new ATOM 1169 N VAL A 78 -15.931 -4.856 -6.805 1.00 5.38 N ATOM 1170 CA VAL A 78 -15.603 -4.340 -5.501 1.00 4.74 C ATOM 1171 C VAL A 78 -15.589 -5.480 -4.481 1.00 4.00 C ATOM 1172 O VAL A 78 -15.590 -5.246 -3.301 1.00 3.42 O ATOM 1173 CB VAL A 78 -16.585 -3.222 -5.029 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -16.537 -2.012 -5.960 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -18.000 -3.750 -4.904 1.00 4.70 C ATOM 0 H VAL A 78 -16.915 -5.099 -6.922 1.00 5.38 H new ATOM 0 HA VAL A 78 -14.614 -3.888 -5.575 1.00 4.74 H new ATOM 0 HB VAL A 78 -16.259 -2.897 -4.041 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -17.232 -1.251 -5.604 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -15.527 -1.603 -5.973 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -16.818 -2.317 -6.968 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -18.660 -2.948 -4.574 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -18.337 -4.121 -5.872 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -18.023 -4.561 -4.176 1.00 4.70 H new ATOM 1185 N ALA A 79 -15.541 -6.741 -4.964 1.00 4.18 N ATOM 1186 CA ALA A 79 -15.426 -7.926 -4.052 1.00 3.76 C ATOM 1187 C ALA A 79 -14.112 -7.876 -3.300 1.00 3.69 C ATOM 1188 O ALA A 79 -13.913 -8.553 -2.298 1.00 3.56 O ATOM 1189 CB ALA A 79 -15.528 -9.235 -4.831 1.00 4.24 C ATOM 0 H ALA A 79 -15.578 -6.974 -5.956 1.00 4.18 H new ATOM 0 HA ALA A 79 -16.252 -7.887 -3.342 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -15.441 -10.076 -4.143 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -16.490 -9.281 -5.341 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -14.725 -9.284 -5.567 1.00 4.24 H new ATOM 1195 N CYS A 80 -13.231 -7.048 -3.808 1.00 4.00 N ATOM 1196 CA CYS A 80 -11.947 -6.774 -3.231 1.00 4.07 C ATOM 1197 C CYS A 80 -12.104 -6.027 -1.906 1.00 3.33 C ATOM 1198 O CYS A 80 -11.168 -5.941 -1.126 1.00 3.38 O ATOM 1199 CB CYS A 80 -11.132 -5.973 -4.222 1.00 4.73 C ATOM 1200 SG CYS A 80 -10.910 -6.773 -5.828 1.00 5.60 S ATOM 0 H CYS A 80 -13.401 -6.528 -4.669 1.00 4.00 H new ATOM 0 HA CYS A 80 -11.428 -7.708 -3.015 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -11.615 -5.008 -4.374 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -10.151 -5.774 -3.790 1.00 4.73 H new ATOM 0 HG CYS A 80 -10.202 -6.005 -6.601 1.00 5.60 H new ATOM 1206 N PHE A 81 -13.282 -5.466 -1.685 1.00 2.86 N ATOM 1207 CA PHE A 81 -13.638 -4.888 -0.411 1.00 2.27 C ATOM 1208 C PHE A 81 -15.154 -4.614 -0.418 1.00 2.17 C ATOM 1209 O PHE A 81 -15.606 -3.554 -0.846 1.00 2.52 O ATOM 1210 CB PHE A 81 -12.830 -3.611 -0.078 1.00 2.41 C ATOM 1211 CG PHE A 81 -12.813 -3.310 1.401 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -12.115 -4.147 2.255 1.00 3.67 C ATOM 1213 CD2 PHE A 81 -13.478 -2.217 1.938 1.00 3.50 C ATOM 1214 CE1 PHE A 81 -12.080 -3.911 3.611 1.00 4.68 C ATOM 1215 CE2 PHE A 81 -13.439 -1.977 3.302 1.00 4.57 C ATOM 1216 CZ PHE A 81 -12.746 -2.827 4.136 1.00 5.13 C ATOM 0 H PHE A 81 -14.016 -5.401 -2.390 1.00 2.86 H new ATOM 0 HA PHE A 81 -13.385 -5.596 0.378 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -11.806 -3.729 -0.434 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -13.258 -2.764 -0.614 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -11.589 -4.999 1.851 1.00 3.67 H new ATOM 0 HD2 PHE A 81 -14.028 -1.551 1.290 1.00 3.50 H new ATOM 0 HE1 PHE A 81 -11.531 -4.575 4.262 1.00 4.68 H new ATOM 0 HE2 PHE A 81 -13.953 -1.121 3.713 1.00 4.57 H new ATOM 0 HZ PHE A 81 -12.725 -2.643 5.200 1.00 5.13 H new ATOM 1226 N PRO A 82 -15.980 -5.620 0.014 1.00 2.09 N ATOM 1227 CA PRO A 82 -17.483 -5.565 -0.053 1.00 2.39 C ATOM 1228 C PRO A 82 -18.110 -4.481 0.797 1.00 2.74 C ATOM 1229 O PRO A 82 -19.328 -4.367 0.869 1.00 3.27 O ATOM 1230 CB PRO A 82 -17.917 -6.940 0.472 1.00 2.47 C ATOM 1231 CG PRO A 82 -16.704 -7.807 0.337 1.00 2.41 C ATOM 1232 CD PRO A 82 -15.526 -6.907 0.554 1.00 2.19 C ATOM 0 HA PRO A 82 -17.805 -5.333 -1.068 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -18.246 -6.880 1.509 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -18.752 -7.337 -0.105 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -16.718 -8.614 1.069 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -16.664 -8.271 -0.648 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -15.267 -6.831 1.610 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -14.640 -7.271 0.034 1.00 2.19 H new ATOM 1240 N HIS A 83 -17.291 -3.677 1.420 1.00 2.68 N ATOM 1241 CA HIS A 83 -17.781 -2.581 2.218 1.00 3.26 C ATOM 1242 C HIS A 83 -17.940 -1.352 1.338 1.00 3.66 C ATOM 1243 O HIS A 83 -18.358 -0.313 1.798 1.00 4.25 O ATOM 1244 CB HIS A 83 -16.829 -2.263 3.392 1.00 3.25 C ATOM 1245 CG HIS A 83 -16.700 -3.354 4.436 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -16.831 -3.121 5.798 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -16.393 -4.672 4.320 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -16.618 -4.247 6.459 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -16.358 -5.200 5.587 1.00 4.19 N ATOM 0 H HIS A 83 -16.275 -3.760 1.391 1.00 2.68 H new ATOM 0 HA HIS A 83 -18.744 -2.869 2.639 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -15.839 -2.051 2.988 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -17.175 -1.353 3.882 1.00 3.25 H new ATOM 0 HD2 HIS A 83 -16.210 -5.207 3.400 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -16.652 -4.365 7.532 1.00 4.24 H new ATOM 0 HE2 HIS A 83 -16.162 -6.174 5.817 1.00 4.19 H new ATOM 1258 N LEU A 84 -17.600 -1.494 0.046 1.00 3.56 N ATOM 1259 CA LEU A 84 -17.653 -0.379 -0.899 1.00 4.20 C ATOM 1260 C LEU A 84 -18.790 -0.547 -1.912 1.00 4.81 C ATOM 1261 O LEU A 84 -18.868 0.210 -2.880 1.00 5.47 O ATOM 1262 CB LEU A 84 -16.331 -0.285 -1.674 1.00 4.05 C ATOM 1263 CG LEU A 84 -15.047 -0.250 -0.837 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -13.823 -0.108 -1.735 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -15.083 0.855 0.216 1.00 3.49 C ATOM 0 H LEU A 84 -17.286 -2.374 -0.363 1.00 3.56 H new ATOM 0 HA LEU A 84 -17.826 0.527 -0.318 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -16.272 -1.136 -2.353 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -16.361 0.613 -2.291 1.00 4.05 H new ATOM 0 HG LEU A 84 -14.977 -1.199 -0.305 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -12.922 -0.085 -1.122 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -13.774 -0.954 -2.420 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -13.896 0.817 -2.306 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -14.154 0.844 0.786 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -15.196 1.822 -0.275 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -15.924 0.689 0.889 1.00 3.49 H new