USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=13 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 Set 1.1: A 67 HIS : no HD1:sc= -0.0872 X(o=-3.2,f=-3.1) USER MOD Set 1.2: A 72 HIS : no HE2:sc= -3.15! C(o=-3.2!,f=-5.1!) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 133:sc= 1.16 USER MOD Single : A 47 GLN : amide:sc= -2.98! C(o=-3!,f=-1.7!) USER MOD Single : A 48 CYS SG : rot 15:sc= -4.68! USER MOD Single : A 49 LYS NZ :NH3+ -149:sc= 1.19 (180deg=0.533) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 164:sc= -0.0713 (180deg=-0.399) USER MOD Single : A 53 GLN : amide:sc= -2.49! K(o=-2.5!,f=-0.035) USER MOD Single : A 54 THR OG1 : rot 120:sc= 1.31 USER MOD Single : A 57 CYS SG : rot 48:sc= -0.735 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.00708 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.0587 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 73:sc= 0.186 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -2.357 5.612 6.969 1.00 5.27 N ATOM 639 CA MET A 44 -2.971 4.296 7.289 1.00 5.14 C ATOM 640 C MET A 44 -3.716 3.714 6.099 1.00 4.41 C ATOM 641 O MET A 44 -4.447 2.710 6.236 1.00 4.57 O ATOM 642 CB MET A 44 -3.877 4.355 8.539 1.00 5.83 C ATOM 643 CG MET A 44 -3.148 4.726 9.815 1.00 6.40 C ATOM 644 SD MET A 44 -1.831 3.564 10.209 1.00 6.97 S ATOM 645 CE MET A 44 -1.178 4.306 11.702 1.00 7.62 C ATOM 0 HA MET A 44 -2.146 3.624 7.524 1.00 5.14 H new ATOM 0 HB2 MET A 44 -4.672 5.079 8.364 1.00 5.83 H new ATOM 0 HB3 MET A 44 -4.354 3.384 8.675 1.00 5.83 H new ATOM 0 HG2 MET A 44 -2.729 5.727 9.714 1.00 6.40 H new ATOM 0 HG3 MET A 44 -3.859 4.760 10.641 1.00 6.40 H new ATOM 0 HE1 MET A 44 -0.350 3.703 12.076 1.00 7.62 H new ATOM 0 HE2 MET A 44 -0.824 5.313 11.483 1.00 7.62 H new ATOM 0 HE3 MET A 44 -1.962 4.354 12.458 1.00 7.62 H new ATOM 655 N SER A 45 -3.488 4.313 4.931 1.00 3.91 N ATOM 656 CA SER A 45 -4.023 3.879 3.662 1.00 3.31 C ATOM 657 C SER A 45 -5.539 3.534 3.630 1.00 3.15 C ATOM 658 O SER A 45 -6.389 4.421 3.519 1.00 3.30 O ATOM 659 CB SER A 45 -3.137 2.791 3.044 1.00 3.27 C ATOM 660 OG SER A 45 -2.809 1.757 3.960 1.00 3.82 O ATOM 0 H SER A 45 -2.902 5.144 4.851 1.00 3.91 H new ATOM 0 HA SER A 45 -3.986 4.762 3.025 1.00 3.31 H new ATOM 0 HB2 SER A 45 -3.648 2.358 2.184 1.00 3.27 H new ATOM 0 HB3 SER A 45 -2.218 3.245 2.673 1.00 3.27 H new ATOM 0 HG SER A 45 -2.951 0.886 3.534 1.00 3.82 H new ATOM 666 N ILE A 46 -5.849 2.262 3.722 1.00 3.06 N ATOM 667 CA ILE A 46 -7.220 1.775 3.698 1.00 2.90 C ATOM 668 C ILE A 46 -7.490 1.040 5.007 1.00 3.39 C ATOM 669 O ILE A 46 -6.569 0.464 5.587 1.00 3.76 O ATOM 670 CB ILE A 46 -7.434 0.806 2.485 1.00 2.48 C ATOM 671 CG1 ILE A 46 -7.103 1.526 1.161 1.00 2.40 C ATOM 672 CG2 ILE A 46 -8.866 0.250 2.448 1.00 2.38 C ATOM 673 CD1 ILE A 46 -7.228 0.660 -0.070 1.00 2.53 C ATOM 0 H ILE A 46 -5.153 1.523 3.817 1.00 3.06 H new ATOM 0 HA ILE A 46 -7.908 2.613 3.588 1.00 2.90 H new ATOM 0 HB ILE A 46 -6.756 -0.038 2.611 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -7.765 2.386 1.054 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -6.085 1.912 1.216 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -8.975 -0.417 1.593 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -9.066 -0.301 3.367 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -9.574 1.074 2.358 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -6.977 1.246 -0.954 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -6.546 -0.186 0.010 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -8.251 0.294 -0.155 1.00 2.53 H new ATOM 685 N GLN A 47 -8.724 1.048 5.477 1.00 3.62 N ATOM 686 CA GLN A 47 -9.052 0.418 6.747 1.00 4.26 C ATOM 687 C GLN A 47 -10.084 -0.702 6.496 1.00 4.05 C ATOM 688 O GLN A 47 -10.977 -0.559 5.670 1.00 3.59 O ATOM 689 CB GLN A 47 -9.632 1.469 7.709 1.00 4.89 C ATOM 690 CG GLN A 47 -9.137 1.365 9.163 1.00 5.73 C ATOM 691 CD GLN A 47 -7.674 1.847 9.370 1.00 6.34 C ATOM 692 OE1 GLN A 47 -7.327 2.327 10.442 1.00 6.66 O ATOM 693 NE2 GLN A 47 -6.831 1.738 8.364 1.00 6.79 N ATOM 0 H GLN A 47 -9.515 1.482 5.001 1.00 3.62 H new ATOM 0 HA GLN A 47 -8.155 -0.009 7.195 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -9.389 2.461 7.329 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -10.719 1.383 7.704 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -9.796 1.952 9.803 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -9.216 0.328 9.490 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -7.141 1.335 7.480 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -5.868 2.057 8.469 1.00 6.79 H new ATOM 702 N CYS A 48 -9.934 -1.799 7.203 1.00 4.51 N ATOM 703 CA CYS A 48 -10.792 -2.968 7.037 1.00 4.51 C ATOM 704 C CYS A 48 -12.154 -2.799 7.748 1.00 4.78 C ATOM 705 O CYS A 48 -12.235 -2.197 8.817 1.00 5.43 O ATOM 706 CB CYS A 48 -10.087 -4.204 7.583 1.00 5.18 C ATOM 707 SG CYS A 48 -10.895 -5.758 7.161 1.00 5.33 S ATOM 0 H CYS A 48 -9.212 -1.914 7.915 1.00 4.51 H new ATOM 0 HA CYS A 48 -10.986 -3.082 5.970 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -9.065 -4.223 7.204 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -10.023 -4.123 8.668 1.00 5.18 H new ATOM 0 HG CYS A 48 -11.755 -5.555 6.208 1.00 5.33 H new ATOM 713 N LYS A 49 -13.194 -3.413 7.148 1.00 4.37 N ATOM 714 CA LYS A 49 -14.593 -3.350 7.614 1.00 4.60 C ATOM 715 C LYS A 49 -14.742 -4.003 8.978 1.00 5.45 C ATOM 716 O LYS A 49 -15.369 -3.453 9.873 1.00 5.91 O ATOM 717 CB LYS A 49 -15.469 -4.100 6.556 1.00 4.03 C ATOM 718 CG LYS A 49 -17.016 -4.048 6.714 1.00 4.13 C ATOM 719 CD LYS A 49 -17.578 -4.833 7.925 1.00 4.80 C ATOM 720 CE LYS A 49 -17.276 -6.340 7.869 1.00 5.08 C ATOM 721 NZ LYS A 49 -17.944 -7.021 6.728 1.00 5.64 N ATOM 0 H LYS A 49 -13.081 -3.979 6.307 1.00 4.37 H new ATOM 0 HA LYS A 49 -14.909 -2.312 7.717 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -15.221 -3.699 5.573 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -15.169 -5.148 6.558 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -17.322 -3.006 6.802 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -17.472 -4.438 5.804 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -17.159 -4.420 8.843 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -18.657 -4.688 7.974 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -16.199 -6.487 7.793 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -17.597 -6.805 8.801 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -18.165 -8.003 6.991 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -18.824 -6.520 6.492 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -17.311 -7.017 5.903 1.00 5.64 H new ATOM 735 N VAL A 50 -14.151 -5.181 9.108 1.00 5.76 N ATOM 736 CA VAL A 50 -14.300 -6.039 10.299 1.00 6.62 C ATOM 737 C VAL A 50 -14.024 -5.312 11.635 1.00 7.31 C ATOM 738 O VAL A 50 -14.641 -5.617 12.656 1.00 7.94 O ATOM 739 CB VAL A 50 -13.404 -7.298 10.181 1.00 6.99 C ATOM 740 CG1 VAL A 50 -11.959 -6.916 10.055 1.00 6.73 C ATOM 741 CG2 VAL A 50 -13.615 -8.256 11.348 1.00 7.56 C ATOM 0 H VAL A 50 -13.547 -5.582 8.390 1.00 5.76 H new ATOM 0 HA VAL A 50 -15.350 -6.332 10.322 1.00 6.62 H new ATOM 0 HB VAL A 50 -13.700 -7.824 9.273 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -11.350 -7.817 9.974 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -11.821 -6.303 9.164 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -11.654 -6.350 10.935 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -12.968 -9.125 11.227 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -13.372 -7.750 12.282 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -14.656 -8.579 11.370 1.00 7.56 H new ATOM 751 N CYS A 51 -13.132 -4.367 11.620 1.00 7.22 N ATOM 752 CA CYS A 51 -12.778 -3.675 12.821 1.00 7.91 C ATOM 753 C CYS A 51 -12.151 -2.342 12.485 1.00 7.66 C ATOM 754 O CYS A 51 -12.805 -1.315 12.590 1.00 7.62 O ATOM 755 CB CYS A 51 -11.853 -4.546 13.705 1.00 8.65 C ATOM 756 SG CYS A 51 -11.281 -3.772 15.232 1.00 9.28 S ATOM 0 H CYS A 51 -12.635 -4.057 10.785 1.00 7.22 H new ATOM 0 HA CYS A 51 -13.681 -3.481 13.400 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -12.383 -5.464 13.960 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -10.982 -4.834 13.116 1.00 8.65 H new ATOM 0 HG CYS A 51 -10.519 -4.602 15.880 1.00 9.28 H new ATOM 762 N MET A 52 -10.899 -2.366 12.009 1.00 7.53 N ATOM 763 CA MET A 52 -10.157 -1.105 11.721 1.00 7.36 C ATOM 764 C MET A 52 -8.746 -1.452 11.283 1.00 7.19 C ATOM 765 O MET A 52 -7.788 -0.797 11.647 1.00 7.51 O ATOM 766 CB MET A 52 -10.046 -0.263 13.006 1.00 8.14 C ATOM 767 CG MET A 52 -9.700 1.204 12.744 1.00 8.25 C ATOM 768 SD MET A 52 -9.607 2.216 14.242 1.00 9.18 S ATOM 769 CE MET A 52 -8.310 1.390 15.155 1.00 9.44 C ATOM 0 H MET A 52 -10.377 -3.220 11.814 1.00 7.53 H new ATOM 0 HA MET A 52 -10.686 -0.551 10.946 1.00 7.36 H new ATOM 0 HB2 MET A 52 -10.990 -0.315 13.548 1.00 8.14 H new ATOM 0 HB3 MET A 52 -9.284 -0.698 13.652 1.00 8.14 H new ATOM 0 HG2 MET A 52 -8.743 1.254 12.224 1.00 8.25 H new ATOM 0 HG3 MET A 52 -10.449 1.630 12.076 1.00 8.25 H new ATOM 0 HE1 MET A 52 -7.949 2.045 15.947 1.00 9.44 H new ATOM 0 HE2 MET A 52 -8.702 0.472 15.594 1.00 9.44 H new ATOM 0 HE3 MET A 52 -7.488 1.148 14.481 1.00 9.44 H new ATOM 779 N GLN A 53 -8.614 -2.474 10.485 1.00 6.77 N ATOM 780 CA GLN A 53 -7.271 -2.931 10.117 1.00 6.78 C ATOM 781 C GLN A 53 -6.862 -2.194 8.888 1.00 5.99 C ATOM 782 O GLN A 53 -7.592 -1.363 8.441 1.00 5.51 O ATOM 783 CB GLN A 53 -7.277 -4.432 9.907 1.00 7.00 C ATOM 784 CG GLN A 53 -7.990 -5.157 11.032 1.00 7.73 C ATOM 785 CD GLN A 53 -7.437 -4.852 12.432 1.00 8.54 C ATOM 786 OE1 GLN A 53 -6.554 -5.530 12.919 1.00 9.11 O ATOM 787 NE2 GLN A 53 -7.986 -3.820 13.069 1.00 8.65 N ATOM 0 H GLN A 53 -9.385 -3.004 10.078 1.00 6.77 H new ATOM 0 HA GLN A 53 -6.552 -2.726 10.910 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -7.763 -4.664 8.960 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -6.251 -4.793 9.835 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -9.047 -4.893 11.006 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -7.926 -6.231 10.855 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -8.725 -3.279 12.621 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -7.667 -3.571 14.005 1.00 8.65 H new ATOM 796 N THR A 54 -5.741 -2.478 8.326 1.00 5.92 N ATOM 797 CA THR A 54 -5.331 -1.674 7.208 1.00 5.23 C ATOM 798 C THR A 54 -4.839 -2.491 6.020 1.00 5.04 C ATOM 799 O THR A 54 -4.311 -3.599 6.163 1.00 5.63 O ATOM 800 CB THR A 54 -4.280 -0.616 7.628 1.00 5.45 C ATOM 801 OG1 THR A 54 -3.809 0.128 6.491 1.00 4.93 O ATOM 802 CG2 THR A 54 -3.115 -1.287 8.266 1.00 5.93 C ATOM 0 H THR A 54 -5.106 -3.228 8.600 1.00 5.92 H new ATOM 0 HA THR A 54 -6.229 -1.156 6.870 1.00 5.23 H new ATOM 0 HB THR A 54 -4.759 0.067 8.330 1.00 5.45 H new ATOM 0 HG1 THR A 54 -4.007 1.079 6.618 1.00 4.93 H new ATOM 0 HG21 THR A 54 -2.379 -0.538 8.559 1.00 5.93 H new ATOM 0 HG22 THR A 54 -3.448 -1.833 9.148 1.00 5.93 H new ATOM 0 HG23 THR A 54 -2.663 -1.982 7.558 1.00 5.93 H new ATOM 810 N PHE A 55 -5.007 -1.896 4.847 1.00 4.34 N ATOM 811 CA PHE A 55 -4.594 -2.455 3.601 1.00 4.27 C ATOM 812 C PHE A 55 -3.925 -1.354 2.843 1.00 3.93 C ATOM 813 O PHE A 55 -4.189 -0.197 3.120 1.00 3.54 O ATOM 814 CB PHE A 55 -5.786 -2.970 2.798 1.00 3.91 C ATOM 815 CG PHE A 55 -6.533 -4.107 3.443 1.00 4.29 C ATOM 816 CD1 PHE A 55 -6.098 -5.419 3.311 1.00 4.24 C ATOM 817 CD2 PHE A 55 -7.673 -3.853 4.191 1.00 4.83 C ATOM 818 CE1 PHE A 55 -6.800 -6.451 3.906 1.00 4.63 C ATOM 819 CE2 PHE A 55 -8.375 -4.880 4.786 1.00 5.27 C ATOM 820 CZ PHE A 55 -7.886 -6.228 4.623 1.00 5.13 C ATOM 0 H PHE A 55 -5.450 -0.982 4.751 1.00 4.34 H new ATOM 0 HA PHE A 55 -3.928 -3.301 3.772 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -6.479 -2.145 2.632 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -5.435 -3.293 1.818 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -5.207 -5.635 2.741 1.00 4.24 H new ATOM 0 HD2 PHE A 55 -8.016 -2.836 4.309 1.00 4.83 H new ATOM 0 HE1 PHE A 55 -6.451 -7.465 3.781 1.00 4.63 H new ATOM 0 HE2 PHE A 55 -9.268 -4.681 5.359 1.00 5.27 H new ATOM 0 HZ PHE A 55 -8.407 -7.053 5.086 1.00 5.13 H new ATOM 830 N ILE A 56 -3.077 -1.699 1.923 1.00 4.24 N ATOM 831 CA ILE A 56 -2.305 -0.720 1.163 1.00 4.10 C ATOM 832 C ILE A 56 -3.184 0.064 0.183 1.00 3.68 C ATOM 833 O ILE A 56 -4.049 -0.498 -0.480 1.00 3.75 O ATOM 834 CB ILE A 56 -1.150 -1.428 0.398 1.00 4.78 C ATOM 835 CG1 ILE A 56 -0.246 -0.450 -0.389 1.00 4.73 C ATOM 836 CG2 ILE A 56 -1.668 -2.561 -0.505 1.00 5.23 C ATOM 837 CD1 ILE A 56 0.513 0.534 0.487 1.00 4.53 C ATOM 0 H ILE A 56 -2.888 -2.668 1.665 1.00 4.24 H new ATOM 0 HA ILE A 56 -1.887 -0.007 1.873 1.00 4.10 H new ATOM 0 HB ILE A 56 -0.520 -1.875 1.167 1.00 4.78 H new ATOM 0 HG12 ILE A 56 0.470 -1.026 -0.975 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -0.861 0.108 -1.095 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -0.829 -3.028 -1.020 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -2.180 -3.306 0.104 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -2.363 -2.153 -1.239 1.00 5.23 H new ATOM 0 HD11 ILE A 56 1.123 1.184 -0.140 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -0.195 1.138 1.054 1.00 4.53 H new ATOM 0 HD13 ILE A 56 1.156 -0.013 1.176 1.00 4.53 H new ATOM 849 N CYS A 57 -2.952 1.354 0.095 1.00 3.44 N ATOM 850 CA CYS A 57 -3.682 2.174 -0.802 1.00 3.38 C ATOM 851 C CYS A 57 -3.048 2.177 -2.179 1.00 3.93 C ATOM 852 O CYS A 57 -2.331 3.106 -2.558 1.00 4.21 O ATOM 853 CB CYS A 57 -3.861 3.596 -0.261 1.00 3.28 C ATOM 854 SG CYS A 57 -2.306 4.412 0.197 1.00 4.03 S ATOM 0 H CYS A 57 -2.252 1.848 0.647 1.00 3.44 H new ATOM 0 HA CYS A 57 -4.679 1.744 -0.897 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -4.368 4.199 -1.014 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -4.513 3.562 0.612 1.00 3.28 H new ATOM 0 HG CYS A 57 -1.441 4.267 -0.762 1.00 4.03 H new ATOM 860 N THR A 58 -3.224 1.075 -2.885 1.00 4.31 N ATOM 861 CA THR A 58 -2.796 0.993 -4.273 1.00 5.03 C ATOM 862 C THR A 58 -3.707 1.867 -5.156 1.00 5.13 C ATOM 863 O THR A 58 -3.385 2.192 -6.301 1.00 5.79 O ATOM 864 CB THR A 58 -2.795 -0.463 -4.764 1.00 5.61 C ATOM 865 OG1 THR A 58 -4.040 -1.079 -4.416 1.00 6.01 O ATOM 866 CG2 THR A 58 -1.644 -1.239 -4.152 1.00 5.89 C ATOM 0 H THR A 58 -3.659 0.226 -2.523 1.00 4.31 H new ATOM 0 HA THR A 58 -1.775 1.367 -4.344 1.00 5.03 H new ATOM 0 HB THR A 58 -2.670 -0.470 -5.847 1.00 5.61 H new ATOM 0 HG1 THR A 58 -4.044 -2.008 -4.729 1.00 6.01 H new ATOM 0 HG21 THR A 58 -1.664 -2.267 -4.515 1.00 5.89 H new ATOM 0 HG22 THR A 58 -0.700 -0.773 -4.435 1.00 5.89 H new ATOM 0 HG23 THR A 58 -1.739 -1.235 -3.066 1.00 5.89 H new ATOM 874 N THR A 59 -4.836 2.230 -4.601 1.00 4.66 N ATOM 875 CA THR A 59 -5.802 3.101 -5.223 1.00 4.98 C ATOM 876 C THR A 59 -6.586 3.745 -4.092 1.00 4.60 C ATOM 877 O THR A 59 -6.665 3.172 -2.993 1.00 4.34 O ATOM 878 CB THR A 59 -6.756 2.308 -6.181 1.00 5.47 C ATOM 879 OG1 THR A 59 -5.969 1.604 -7.158 1.00 6.19 O ATOM 880 CG2 THR A 59 -7.706 3.246 -6.925 1.00 5.90 C ATOM 0 H THR A 59 -5.118 1.917 -3.672 1.00 4.66 H new ATOM 0 HA THR A 59 -5.306 3.850 -5.840 1.00 4.98 H new ATOM 0 HB THR A 59 -7.341 1.618 -5.573 1.00 5.47 H new ATOM 0 HG1 THR A 59 -6.562 1.105 -7.758 1.00 6.19 H new ATOM 0 HG21 THR A 59 -8.353 2.663 -7.580 1.00 5.90 H new ATOM 0 HG22 THR A 59 -8.316 3.792 -6.205 1.00 5.90 H new ATOM 0 HG23 THR A 59 -7.128 3.952 -7.521 1.00 5.90 H new ATOM 888 N SER A 60 -7.124 4.923 -4.313 1.00 4.93 N ATOM 889 CA SER A 60 -7.873 5.570 -3.297 1.00 5.08 C ATOM 890 C SER A 60 -9.225 4.895 -3.266 1.00 4.91 C ATOM 891 O SER A 60 -9.771 4.579 -4.340 1.00 5.44 O ATOM 892 CB SER A 60 -8.005 7.049 -3.668 1.00 5.82 C ATOM 893 OG SER A 60 -6.750 7.609 -3.951 1.00 6.47 O ATOM 0 H SER A 60 -7.049 5.439 -5.189 1.00 4.93 H new ATOM 0 HA SER A 60 -7.400 5.504 -2.317 1.00 5.08 H new ATOM 0 HB2 SER A 60 -8.658 7.154 -4.535 1.00 5.82 H new ATOM 0 HB3 SER A 60 -8.474 7.593 -2.848 1.00 5.82 H new ATOM 0 HG SER A 60 -6.859 8.554 -4.187 1.00 6.47 H new ATOM 899 N GLU A 61 -9.763 4.637 -2.060 1.00 4.39 N ATOM 900 CA GLU A 61 -11.056 3.968 -1.947 1.00 4.24 C ATOM 901 C GLU A 61 -12.089 4.675 -2.788 1.00 4.81 C ATOM 902 O GLU A 61 -12.871 4.047 -3.420 1.00 4.86 O ATOM 903 CB GLU A 61 -11.598 3.890 -0.521 1.00 4.06 C ATOM 904 CG GLU A 61 -12.936 3.156 -0.499 1.00 4.21 C ATOM 905 CD GLU A 61 -13.718 3.300 0.764 1.00 4.27 C ATOM 906 OE1 GLU A 61 -13.520 2.508 1.675 1.00 4.34 O ATOM 907 OE2 GLU A 61 -14.594 4.189 0.810 1.00 4.60 O ATOM 0 H GLU A 61 -9.327 4.879 -1.170 1.00 4.39 H new ATOM 0 HA GLU A 61 -10.877 2.950 -2.294 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -10.882 3.374 0.119 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -11.721 4.895 -0.116 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -13.545 3.518 -1.328 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -12.754 2.096 -0.676 1.00 4.21 H new ATOM 914 N VAL A 62 -12.039 5.992 -2.801 1.00 5.34 N ATOM 915 CA VAL A 62 -12.981 6.795 -3.546 1.00 6.05 C ATOM 916 C VAL A 62 -13.099 6.422 -5.023 1.00 6.40 C ATOM 917 O VAL A 62 -14.190 6.349 -5.532 1.00 6.81 O ATOM 918 CB VAL A 62 -12.729 8.291 -3.385 1.00 6.66 C ATOM 919 CG1 VAL A 62 -13.051 8.731 -1.973 1.00 7.23 C ATOM 920 CG2 VAL A 62 -11.294 8.657 -3.734 1.00 7.09 C ATOM 0 H VAL A 62 -11.341 6.535 -2.293 1.00 5.34 H new ATOM 0 HA VAL A 62 -13.945 6.560 -3.096 1.00 6.05 H new ATOM 0 HB VAL A 62 -13.386 8.813 -4.080 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -12.866 9.801 -1.874 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -14.099 8.522 -1.757 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -12.420 8.187 -1.270 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -11.151 9.730 -3.608 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -10.611 8.120 -3.075 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -11.090 8.383 -4.769 1.00 7.09 H new ATOM 930 N LYS A 63 -11.991 6.142 -5.676 1.00 6.35 N ATOM 931 CA LYS A 63 -12.035 5.779 -7.098 1.00 6.86 C ATOM 932 C LYS A 63 -12.624 4.361 -7.232 1.00 6.61 C ATOM 933 O LYS A 63 -13.362 4.039 -8.177 1.00 7.11 O ATOM 934 CB LYS A 63 -10.600 5.908 -7.706 1.00 7.01 C ATOM 935 CG LYS A 63 -10.455 5.718 -9.233 1.00 7.83 C ATOM 936 CD LYS A 63 -10.608 4.269 -9.677 1.00 8.08 C ATOM 937 CE LYS A 63 -10.362 4.129 -11.166 1.00 8.93 C ATOM 938 NZ LYS A 63 -10.430 2.715 -11.601 1.00 9.36 N ATOM 0 H LYS A 63 -11.058 6.155 -5.264 1.00 6.35 H new ATOM 0 HA LYS A 63 -12.681 6.453 -7.661 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -10.214 6.895 -7.451 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -9.958 5.177 -7.213 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -11.203 6.327 -9.741 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -9.478 6.086 -9.547 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -9.907 3.641 -9.128 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -11.610 3.915 -9.435 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -11.101 4.714 -11.714 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -9.383 4.539 -11.413 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -10.257 2.658 -12.625 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -9.708 2.162 -11.097 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -11.373 2.331 -11.387 1.00 9.36 H new ATOM 952 N CYS A 64 -12.341 3.544 -6.248 1.00 5.90 N ATOM 953 CA CYS A 64 -12.851 2.184 -6.204 1.00 5.63 C ATOM 954 C CYS A 64 -14.344 2.238 -5.855 1.00 5.60 C ATOM 955 O CYS A 64 -15.137 1.424 -6.288 1.00 5.71 O ATOM 956 CB CYS A 64 -12.090 1.380 -5.148 1.00 4.97 C ATOM 957 SG CYS A 64 -10.297 1.377 -5.383 1.00 4.95 S ATOM 0 H CYS A 64 -11.753 3.796 -5.454 1.00 5.90 H new ATOM 0 HA CYS A 64 -12.715 1.699 -7.171 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -12.317 1.786 -4.162 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -12.450 0.351 -5.159 1.00 4.97 H new ATOM 0 HG CYS A 64 -9.816 2.542 -5.066 1.00 4.95 H new ATOM 963 N ARG A 65 -14.682 3.251 -5.077 1.00 5.62 N ATOM 964 CA ARG A 65 -16.006 3.556 -4.644 1.00 5.84 C ATOM 965 C ARG A 65 -16.883 3.934 -5.813 1.00 6.60 C ATOM 966 O ARG A 65 -18.013 3.482 -5.892 1.00 6.69 O ATOM 967 CB ARG A 65 -15.966 4.681 -3.608 1.00 5.99 C ATOM 968 CG ARG A 65 -17.314 5.195 -3.219 1.00 5.98 C ATOM 969 CD ARG A 65 -17.223 6.366 -2.250 1.00 6.32 C ATOM 970 NE ARG A 65 -16.581 6.019 -0.971 1.00 6.70 N ATOM 971 CZ ARG A 65 -16.693 6.730 0.173 1.00 7.13 C ATOM 972 NH1 ARG A 65 -17.449 7.836 0.220 1.00 7.25 N ATOM 973 NH2 ARG A 65 -16.054 6.322 1.259 1.00 7.69 N ATOM 0 H ARG A 65 -13.991 3.910 -4.719 1.00 5.62 H new ATOM 0 HA ARG A 65 -16.436 2.667 -4.182 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -15.454 4.322 -2.716 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -15.374 5.506 -4.005 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -17.855 5.506 -4.113 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -17.890 4.391 -2.762 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -16.664 7.175 -2.721 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -18.226 6.744 -2.054 1.00 6.32 H new ATOM 0 HE ARG A 65 -16.007 5.176 -0.946 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -17.947 8.149 -0.613 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -17.526 8.365 1.089 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -15.483 5.477 1.228 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -16.133 6.852 2.127 1.00 7.69 H new ATOM 987 N GLU A 66 -16.355 4.740 -6.724 1.00 7.20 N ATOM 988 CA GLU A 66 -17.105 5.151 -7.919 1.00 8.03 C ATOM 989 C GLU A 66 -17.571 3.897 -8.651 1.00 8.03 C ATOM 990 O GLU A 66 -18.757 3.717 -8.973 1.00 8.42 O ATOM 991 CB GLU A 66 -16.195 5.953 -8.864 1.00 8.67 C ATOM 992 CG GLU A 66 -15.430 7.074 -8.194 1.00 8.45 C ATOM 993 CD GLU A 66 -14.596 7.895 -9.155 1.00 9.17 C ATOM 994 OE1 GLU A 66 -13.441 7.522 -9.408 1.00 9.78 O ATOM 995 OE2 GLU A 66 -15.102 8.917 -9.679 1.00 9.24 O ATOM 0 H GLU A 66 -15.412 5.125 -6.665 1.00 7.20 H new ATOM 0 HA GLU A 66 -17.952 5.768 -7.620 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -15.483 5.271 -9.329 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -16.803 6.373 -9.665 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -16.135 7.731 -7.685 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -14.778 6.652 -7.429 1.00 8.45 H new ATOM 1002 N HIS A 67 -16.641 3.014 -8.816 1.00 7.64 N ATOM 1003 CA HIS A 67 -16.848 1.760 -9.505 1.00 7.74 C ATOM 1004 C HIS A 67 -17.636 0.757 -8.611 1.00 7.19 C ATOM 1005 O HIS A 67 -18.192 -0.235 -9.097 1.00 7.42 O ATOM 1006 CB HIS A 67 -15.460 1.211 -9.914 1.00 7.65 C ATOM 1007 CG HIS A 67 -15.452 -0.075 -10.697 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -15.186 -0.143 -12.044 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -15.603 -1.345 -10.293 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -15.184 -1.399 -12.430 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -15.432 -2.154 -11.381 1.00 8.28 N ATOM 0 H HIS A 67 -15.689 3.138 -8.471 1.00 7.64 H new ATOM 0 HA HIS A 67 -17.455 1.909 -10.398 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -14.952 1.973 -10.504 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -14.871 1.063 -9.009 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -15.821 -1.670 -9.287 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -15.009 -1.751 -13.436 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -15.487 -3.172 -11.380 1.00 8.28 H new ATOM 1020 N ALA A 68 -17.686 1.030 -7.319 1.00 6.53 N ATOM 1021 CA ALA A 68 -18.353 0.153 -6.366 1.00 6.01 C ATOM 1022 C ALA A 68 -19.798 0.477 -6.211 1.00 6.43 C ATOM 1023 O ALA A 68 -20.610 -0.421 -6.140 1.00 6.43 O ATOM 1024 CB ALA A 68 -17.677 0.170 -5.013 1.00 5.28 C ATOM 0 H ALA A 68 -17.268 1.861 -6.900 1.00 6.53 H new ATOM 0 HA ALA A 68 -18.274 -0.851 -6.782 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -18.207 -0.497 -4.333 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -16.645 -0.163 -5.118 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -17.692 1.183 -4.612 1.00 5.28 H new ATOM 1030 N GLU A 69 -20.128 1.748 -6.158 1.00 6.88 N ATOM 1031 CA GLU A 69 -21.512 2.147 -6.043 1.00 7.44 C ATOM 1032 C GLU A 69 -22.215 1.786 -7.354 1.00 8.10 C ATOM 1033 O GLU A 69 -23.421 1.562 -7.403 1.00 8.50 O ATOM 1034 CB GLU A 69 -21.633 3.657 -5.774 1.00 7.93 C ATOM 1035 CG GLU A 69 -20.803 4.195 -4.588 1.00 7.64 C ATOM 1036 CD GLU A 69 -21.084 3.513 -3.258 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -22.213 3.664 -2.725 1.00 7.77 O ATOM 1038 OE2 GLU A 69 -20.179 2.836 -2.733 1.00 7.78 O ATOM 0 H GLU A 69 -19.461 2.519 -6.192 1.00 6.88 H new ATOM 0 HA GLU A 69 -21.975 1.629 -5.203 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -21.335 4.193 -6.675 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -22.682 3.893 -5.596 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -19.744 4.083 -4.822 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -20.995 5.263 -4.482 1.00 7.64 H new ATOM 1045 N ALA A 70 -21.410 1.714 -8.421 1.00 8.29 N ATOM 1046 CA ALA A 70 -21.887 1.319 -9.733 1.00 8.98 C ATOM 1047 C ALA A 70 -22.117 -0.201 -9.807 1.00 8.74 C ATOM 1048 O ALA A 70 -23.004 -0.666 -10.547 1.00 9.31 O ATOM 1049 CB ALA A 70 -20.878 1.740 -10.792 1.00 9.41 C ATOM 0 H ALA A 70 -20.413 1.929 -8.390 1.00 8.29 H new ATOM 0 HA ALA A 70 -22.840 1.816 -9.915 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -21.238 1.442 -11.777 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -20.751 2.822 -10.764 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -19.921 1.257 -10.595 1.00 9.41 H new ATOM 1055 N LYS A 71 -21.316 -0.987 -9.047 1.00 7.94 N ATOM 1056 CA LYS A 71 -21.409 -2.435 -9.087 1.00 7.72 C ATOM 1057 C LYS A 71 -21.372 -2.996 -7.656 1.00 7.00 C ATOM 1058 O LYS A 71 -22.304 -2.785 -6.900 1.00 7.10 O ATOM 1059 CB LYS A 71 -20.280 -3.077 -9.960 1.00 7.70 C ATOM 1060 CG LYS A 71 -20.123 -2.501 -11.378 1.00 8.55 C ATOM 1061 CD LYS A 71 -21.392 -2.651 -12.219 1.00 9.28 C ATOM 1062 CE LYS A 71 -21.246 -1.987 -13.588 1.00 10.04 C ATOM 1063 NZ LYS A 71 -22.507 -2.050 -14.371 1.00 10.32 N ATOM 0 H LYS A 71 -20.607 -0.628 -8.407 1.00 7.94 H new ATOM 0 HA LYS A 71 -22.358 -2.696 -9.556 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -19.332 -2.964 -9.435 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -20.473 -4.147 -10.042 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -19.860 -1.446 -11.310 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -19.297 -3.004 -11.881 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -21.618 -3.709 -12.350 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -22.235 -2.208 -11.688 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -20.952 -0.946 -13.457 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -20.447 -2.476 -14.146 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -22.367 -1.589 -15.293 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -22.775 -3.044 -14.518 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -23.263 -1.561 -13.851 1.00 10.32 H new ATOM 1077 N HIS A 72 -20.242 -3.705 -7.304 1.00 6.33 N ATOM 1078 CA HIS A 72 -19.966 -4.313 -5.960 1.00 5.62 C ATOM 1079 C HIS A 72 -21.216 -4.750 -5.147 1.00 5.65 C ATOM 1080 O HIS A 72 -21.305 -4.452 -3.970 1.00 5.60 O ATOM 1081 CB HIS A 72 -19.059 -3.389 -5.141 1.00 5.47 C ATOM 1082 CG HIS A 72 -17.706 -3.150 -5.763 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -16.564 -3.053 -5.040 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -17.332 -2.943 -7.056 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -15.550 -2.794 -5.854 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -15.992 -2.729 -7.066 1.00 7.47 N ATOM 0 H HIS A 72 -19.484 -3.870 -7.967 1.00 6.33 H new ATOM 0 HA HIS A 72 -19.454 -5.252 -6.170 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -19.560 -2.430 -5.007 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -18.921 -3.818 -4.149 1.00 5.47 H new ATOM 0 HD1 HIS A 72 -16.495 -3.162 -4.028 1.00 6.44 H new ATOM 0 HD2 HIS A 72 -17.984 -2.948 -7.917 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -14.522 -2.659 -5.553 1.00 7.21 H new ATOM 1095 N PRO A 73 -22.128 -5.544 -5.751 1.00 5.90 N ATOM 1096 CA PRO A 73 -23.383 -5.921 -5.109 1.00 6.06 C ATOM 1097 C PRO A 73 -23.242 -7.064 -4.095 1.00 5.49 C ATOM 1098 O PRO A 73 -24.216 -7.452 -3.446 1.00 5.49 O ATOM 1099 CB PRO A 73 -24.290 -6.357 -6.292 1.00 6.60 C ATOM 1100 CG PRO A 73 -23.434 -6.272 -7.532 1.00 6.81 C ATOM 1101 CD PRO A 73 -22.010 -6.114 -7.085 1.00 6.21 C ATOM 0 HA PRO A 73 -23.781 -5.092 -4.524 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -24.662 -7.371 -6.144 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -25.161 -5.707 -6.375 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -23.548 -7.170 -8.139 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -23.738 -5.428 -8.151 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -21.488 -7.070 -7.067 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -21.451 -5.458 -7.753 1.00 6.21 H new ATOM 1109 N LYS A 74 -22.049 -7.607 -3.974 1.00 5.12 N ATOM 1110 CA LYS A 74 -21.807 -8.730 -3.095 1.00 4.75 C ATOM 1111 C LYS A 74 -20.335 -8.893 -2.775 1.00 4.46 C ATOM 1112 O LYS A 74 -19.571 -9.259 -3.623 1.00 4.75 O ATOM 1113 CB LYS A 74 -22.332 -10.035 -3.717 1.00 5.23 C ATOM 1114 CG LYS A 74 -21.838 -10.311 -5.154 1.00 5.74 C ATOM 1115 CD LYS A 74 -22.174 -11.738 -5.596 1.00 6.36 C ATOM 1116 CE LYS A 74 -21.466 -12.763 -4.713 1.00 6.91 C ATOM 1117 NZ LYS A 74 -21.793 -14.149 -5.067 1.00 7.32 N ATOM 0 H LYS A 74 -21.224 -7.284 -4.480 1.00 5.12 H new ATOM 0 HA LYS A 74 -22.342 -8.522 -2.169 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -22.038 -10.869 -3.080 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -23.422 -10.006 -3.721 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -22.295 -9.599 -5.841 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -20.760 -10.157 -5.206 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -23.252 -11.894 -5.548 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -21.877 -11.881 -6.635 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -20.388 -12.619 -4.791 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -21.737 -12.586 -3.672 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -21.284 -14.798 -4.434 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -22.817 -14.300 -4.967 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -21.510 -14.332 -6.051 1.00 7.32 H new ATOM 1131 N ALA A 75 -19.939 -8.610 -1.566 1.00 4.19 N ATOM 1132 CA ALA A 75 -18.565 -8.863 -1.171 1.00 4.02 C ATOM 1133 C ALA A 75 -18.518 -10.205 -0.433 1.00 4.43 C ATOM 1134 O ALA A 75 -19.220 -10.400 0.567 1.00 4.52 O ATOM 1135 CB ALA A 75 -17.976 -7.692 -0.358 1.00 3.36 C ATOM 0 H ALA A 75 -20.532 -8.209 -0.839 1.00 4.19 H new ATOM 0 HA ALA A 75 -17.927 -8.932 -2.052 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -16.947 -7.922 -0.082 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -17.996 -6.784 -0.961 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -18.568 -7.541 0.545 1.00 3.36 H new ATOM 1141 N ASP A 76 -17.713 -11.119 -0.950 1.00 5.01 N ATOM 1142 CA ASP A 76 -17.660 -12.505 -0.458 1.00 5.63 C ATOM 1143 C ASP A 76 -16.480 -12.699 0.492 1.00 5.81 C ATOM 1144 O ASP A 76 -16.587 -12.473 1.677 1.00 5.63 O ATOM 1145 CB ASP A 76 -17.513 -13.497 -1.629 1.00 6.39 C ATOM 1146 CG ASP A 76 -18.605 -13.409 -2.694 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -18.454 -12.593 -3.631 1.00 6.82 O ATOM 1148 OD2 ASP A 76 -19.609 -14.165 -2.614 1.00 6.80 O ATOM 0 H ASP A 76 -17.074 -10.931 -1.723 1.00 5.01 H new ATOM 0 HA ASP A 76 -18.593 -12.697 0.071 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -16.547 -13.331 -2.106 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -17.500 -14.510 -1.227 1.00 6.39 H new ATOM 1153 N VAL A 77 -15.326 -13.089 -0.053 1.00 6.30 N ATOM 1154 CA VAL A 77 -14.104 -13.236 0.754 1.00 6.58 C ATOM 1155 C VAL A 77 -13.456 -11.882 0.918 1.00 5.93 C ATOM 1156 O VAL A 77 -12.556 -11.682 1.720 1.00 6.00 O ATOM 1157 CB VAL A 77 -13.085 -14.252 0.138 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -13.703 -15.634 0.007 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -12.562 -13.775 -1.218 1.00 7.55 C ATOM 0 H VAL A 77 -15.208 -13.308 -1.042 1.00 6.30 H new ATOM 0 HA VAL A 77 -14.395 -13.640 1.724 1.00 6.58 H new ATOM 0 HB VAL A 77 -12.239 -14.313 0.823 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -12.973 -16.320 -0.424 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -14.002 -15.994 0.992 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -14.578 -15.581 -0.641 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -11.857 -14.506 -1.614 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -13.396 -13.663 -1.911 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -12.059 -12.815 -1.097 1.00 7.55 H new ATOM 1169 N VAL A 78 -13.948 -10.966 0.140 1.00 5.38 N ATOM 1170 CA VAL A 78 -13.530 -9.602 0.158 1.00 4.74 C ATOM 1171 C VAL A 78 -14.530 -8.797 0.968 1.00 4.00 C ATOM 1172 O VAL A 78 -14.527 -7.592 0.939 1.00 3.42 O ATOM 1173 CB VAL A 78 -13.425 -9.030 -1.277 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -12.372 -9.784 -2.081 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -14.768 -9.083 -1.970 1.00 4.70 C ATOM 0 H VAL A 78 -14.677 -11.157 -0.548 1.00 5.38 H new ATOM 0 HA VAL A 78 -12.541 -9.539 0.612 1.00 4.74 H new ATOM 0 HB VAL A 78 -13.117 -7.987 -1.209 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -12.314 -9.367 -3.086 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -11.403 -9.688 -1.592 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -12.645 -10.837 -2.141 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -14.674 -8.677 -2.977 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -15.108 -10.117 -2.026 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -15.491 -8.493 -1.407 1.00 4.70 H new ATOM 1185 N ALA A 79 -15.398 -9.500 1.718 1.00 4.18 N ATOM 1186 CA ALA A 79 -16.417 -8.858 2.579 1.00 3.76 C ATOM 1187 C ALA A 79 -15.767 -8.011 3.689 1.00 3.69 C ATOM 1188 O ALA A 79 -16.426 -7.178 4.349 1.00 3.56 O ATOM 1189 CB ALA A 79 -17.322 -9.902 3.178 1.00 4.24 C ATOM 0 H ALA A 79 -15.416 -10.519 1.747 1.00 4.18 H new ATOM 0 HA ALA A 79 -17.009 -8.188 1.955 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -18.067 -9.418 3.809 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -17.823 -10.450 2.380 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -16.732 -10.594 3.779 1.00 4.24 H new ATOM 1195 N CYS A 80 -14.495 -8.235 3.890 1.00 4.00 N ATOM 1196 CA CYS A 80 -13.686 -7.479 4.809 1.00 4.07 C ATOM 1197 C CYS A 80 -13.348 -6.102 4.227 1.00 3.33 C ATOM 1198 O CYS A 80 -12.926 -5.190 4.954 1.00 3.38 O ATOM 1199 CB CYS A 80 -12.419 -8.269 5.103 1.00 4.73 C ATOM 1200 SG CYS A 80 -12.717 -9.847 5.922 1.00 5.60 S ATOM 0 H CYS A 80 -13.979 -8.969 3.405 1.00 4.00 H new ATOM 0 HA CYS A 80 -14.237 -7.315 5.735 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -11.890 -8.450 4.167 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -11.762 -7.664 5.728 1.00 4.73 H new ATOM 0 HG CYS A 80 -11.584 -10.449 6.130 1.00 5.60 H new ATOM 1206 N PHE A 81 -13.545 -5.961 2.930 1.00 2.86 N ATOM 1207 CA PHE A 81 -13.306 -4.735 2.192 1.00 2.27 C ATOM 1208 C PHE A 81 -14.193 -4.656 0.910 1.00 2.17 C ATOM 1209 O PHE A 81 -13.718 -4.785 -0.219 1.00 2.52 O ATOM 1210 CB PHE A 81 -11.796 -4.557 1.900 1.00 2.41 C ATOM 1211 CG PHE A 81 -11.096 -5.819 1.399 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -11.080 -6.117 0.039 1.00 3.50 C ATOM 1213 CD2 PHE A 81 -10.479 -6.692 2.270 1.00 3.67 C ATOM 1214 CE1 PHE A 81 -10.463 -7.256 -0.428 1.00 4.57 C ATOM 1215 CE2 PHE A 81 -9.855 -7.828 1.805 1.00 4.68 C ATOM 1216 CZ PHE A 81 -9.795 -8.110 0.519 1.00 5.13 C ATOM 0 H PHE A 81 -13.887 -6.721 2.342 1.00 2.86 H new ATOM 0 HA PHE A 81 -13.607 -3.892 2.814 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -11.673 -3.769 1.157 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -11.300 -4.218 2.810 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -11.558 -5.446 -0.659 1.00 3.50 H new ATOM 0 HD2 PHE A 81 -10.485 -6.482 3.329 1.00 3.67 H new ATOM 0 HE1 PHE A 81 -10.480 -7.503 -1.479 1.00 4.57 H new ATOM 0 HE2 PHE A 81 -9.403 -8.506 2.513 1.00 4.68 H new ATOM 0 HZ PHE A 81 -9.248 -8.976 0.178 1.00 5.13 H new ATOM 1226 N PRO A 82 -15.532 -4.460 1.097 1.00 2.09 N ATOM 1227 CA PRO A 82 -16.533 -4.491 -0.013 1.00 2.39 C ATOM 1228 C PRO A 82 -16.263 -3.495 -1.135 1.00 2.74 C ATOM 1229 O PRO A 82 -16.698 -3.693 -2.290 1.00 3.27 O ATOM 1230 CB PRO A 82 -17.853 -4.153 0.696 1.00 2.47 C ATOM 1231 CG PRO A 82 -17.635 -4.533 2.122 1.00 2.41 C ATOM 1232 CD PRO A 82 -16.192 -4.226 2.412 1.00 2.19 C ATOM 0 HA PRO A 82 -16.519 -5.457 -0.518 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -18.091 -3.093 0.602 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -18.686 -4.707 0.263 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -18.295 -3.970 2.782 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -17.850 -5.590 2.282 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -16.058 -3.200 2.754 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -15.789 -4.876 3.188 1.00 2.19 H new ATOM 1240 N HIS A 83 -15.531 -2.452 -0.836 1.00 2.68 N ATOM 1241 CA HIS A 83 -15.265 -1.439 -1.836 1.00 3.26 C ATOM 1242 C HIS A 83 -14.257 -1.921 -2.879 1.00 3.66 C ATOM 1243 O HIS A 83 -13.983 -1.203 -3.822 1.00 4.25 O ATOM 1244 CB HIS A 83 -14.807 -0.085 -1.229 1.00 3.25 C ATOM 1245 CG HIS A 83 -15.812 0.614 -0.342 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -16.814 1.439 -0.831 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -15.949 0.633 1.010 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -17.506 1.927 0.180 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -17.003 1.454 1.303 1.00 4.19 N ATOM 0 H HIS A 83 -15.112 -2.279 0.078 1.00 2.68 H new ATOM 0 HA HIS A 83 -16.220 -1.262 -2.331 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -13.899 -0.257 -0.651 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -14.543 0.587 -2.046 1.00 3.25 H new ATOM 0 HD2 HIS A 83 -15.338 0.098 1.722 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -18.345 2.602 0.101 1.00 4.24 H new ATOM 0 HE2 HIS A 83 -17.345 1.666 2.240 1.00 4.19 H new ATOM 1258 N LEU A 84 -13.741 -3.148 -2.739 1.00 3.56 N ATOM 1259 CA LEU A 84 -12.720 -3.645 -3.674 1.00 4.20 C ATOM 1260 C LEU A 84 -13.177 -4.960 -4.346 1.00 4.81 C ATOM 1261 O LEU A 84 -12.379 -5.652 -4.932 1.00 5.47 O ATOM 1262 CB LEU A 84 -11.432 -3.916 -2.900 1.00 4.05 C ATOM 1263 CG LEU A 84 -11.022 -2.827 -1.892 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -9.743 -3.224 -1.158 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -10.826 -1.471 -2.569 1.00 3.49 C ATOM 0 H LEU A 84 -14.005 -3.804 -2.004 1.00 3.56 H new ATOM 0 HA LEU A 84 -12.561 -2.892 -4.446 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -11.542 -4.859 -2.365 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -10.620 -4.049 -3.615 1.00 4.05 H new ATOM 0 HG LEU A 84 -11.836 -2.734 -1.173 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -9.471 -2.440 -0.451 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -9.907 -4.158 -0.620 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -8.936 -3.358 -1.879 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -10.537 -0.730 -1.823 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -10.043 -1.551 -3.323 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -11.758 -1.163 -3.044 1.00 3.49 H new