USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 322 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 44 MET CE :methyl -161:sc= -0.094 (180deg=-0.563) USER MOD Single : A 45 SER OG : rot 108:sc= 0.833 USER MOD Single : A 47 GLN : amide:sc= -3.06 X(o=-3.1,f=-3.4!) USER MOD Single : A 48 CYS SG : rot 12:sc= -3.65! USER MOD Single : A 49 LYS NZ :NH3+ -163:sc= 1.24 (180deg=0.694) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -3.07! K(o=-3.1!,f=-0.23) USER MOD Single : A 54 THR OG1 : rot 127:sc= 1.17 USER MOD Single : A 57 CYS SG : rot 180:sc= 0.0849 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.00389 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 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 150:sc= -2.8! USER MOD Single : A 67 HIS : no HD1:sc= -0.525 K(o=-0.53,f=0.059) USER MOD Single : A 71 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00254) USER MOD Single : A 72 HIS : no HE2:sc= 0.947 K(o=0.95,f=-6.1!) 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= -0.746 K(o=-0.75,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 0.922 1.030 3.440 1.00 5.27 N ATOM 639 CA MET A 44 0.341 0.163 2.382 1.00 5.14 C ATOM 640 C MET A 44 -1.118 0.518 2.087 1.00 4.41 C ATOM 641 O MET A 44 -1.788 -0.186 1.343 1.00 4.57 O ATOM 642 CB MET A 44 0.479 -1.345 2.693 1.00 5.83 C ATOM 643 CG MET A 44 1.920 -1.858 2.761 1.00 6.40 C ATOM 644 SD MET A 44 2.034 -3.617 3.179 1.00 6.97 S ATOM 645 CE MET A 44 1.309 -3.639 4.833 1.00 7.62 C ATOM 0 HA MET A 44 0.929 0.362 1.486 1.00 5.14 H new ATOM 0 HB2 MET A 44 -0.010 -1.551 3.645 1.00 5.83 H new ATOM 0 HB3 MET A 44 -0.057 -1.909 1.930 1.00 5.83 H new ATOM 0 HG2 MET A 44 2.405 -1.688 1.800 1.00 6.40 H new ATOM 0 HG3 MET A 44 2.470 -1.279 3.503 1.00 6.40 H new ATOM 0 HE1 MET A 44 1.607 -4.552 5.349 1.00 7.62 H new ATOM 0 HE2 MET A 44 1.660 -2.774 5.396 1.00 7.62 H new ATOM 0 HE3 MET A 44 0.222 -3.604 4.754 1.00 7.62 H new ATOM 655 N SER A 45 -1.569 1.651 2.637 1.00 3.91 N ATOM 656 CA SER A 45 -2.911 2.158 2.475 1.00 3.31 C ATOM 657 C SER A 45 -4.046 1.135 2.709 1.00 3.15 C ATOM 658 O SER A 45 -4.390 0.826 3.864 1.00 3.30 O ATOM 659 CB SER A 45 -3.053 2.972 1.188 1.00 3.27 C ATOM 660 OG SER A 45 -2.512 2.301 0.048 1.00 3.82 O ATOM 0 H SER A 45 -0.984 2.248 3.221 1.00 3.91 H new ATOM 0 HA SER A 45 -3.058 2.849 3.305 1.00 3.31 H new ATOM 0 HB2 SER A 45 -4.107 3.185 1.012 1.00 3.27 H new ATOM 0 HB3 SER A 45 -2.550 3.931 1.312 1.00 3.27 H new ATOM 0 HG SER A 45 -3.243 1.988 -0.525 1.00 3.82 H new ATOM 666 N ILE A 46 -4.607 0.618 1.633 1.00 3.06 N ATOM 667 CA ILE A 46 -5.683 -0.365 1.717 1.00 2.90 C ATOM 668 C ILE A 46 -5.263 -1.627 0.968 1.00 3.39 C ATOM 669 O ILE A 46 -4.705 -1.530 -0.100 1.00 3.76 O ATOM 670 CB ILE A 46 -7.002 0.206 1.098 1.00 2.48 C ATOM 671 CG1 ILE A 46 -7.396 1.520 1.809 1.00 2.40 C ATOM 672 CG2 ILE A 46 -8.136 -0.815 1.178 1.00 2.38 C ATOM 673 CD1 ILE A 46 -8.642 2.178 1.256 1.00 2.53 C ATOM 0 H ILE A 46 -4.336 0.862 0.680 1.00 3.06 H new ATOM 0 HA ILE A 46 -5.871 -0.600 2.765 1.00 2.90 H new ATOM 0 HB ILE A 46 -6.823 0.418 0.044 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -7.548 1.315 2.869 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -6.565 2.222 1.736 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -9.039 -0.390 0.740 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -7.855 -1.714 0.630 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -8.323 -1.070 2.221 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -8.847 3.093 1.811 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -8.490 2.418 0.204 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -9.487 1.497 1.354 1.00 2.53 H new ATOM 685 N GLN A 47 -5.516 -2.789 1.536 1.00 3.62 N ATOM 686 CA GLN A 47 -5.155 -4.058 0.898 1.00 4.26 C ATOM 687 C GLN A 47 -6.386 -4.720 0.283 1.00 4.05 C ATOM 688 O GLN A 47 -7.477 -4.658 0.841 1.00 3.59 O ATOM 689 CB GLN A 47 -4.514 -5.007 1.929 1.00 4.89 C ATOM 690 CG GLN A 47 -4.152 -6.418 1.410 1.00 5.73 C ATOM 691 CD GLN A 47 -3.653 -7.344 2.514 1.00 6.34 C ATOM 692 OE1 GLN A 47 -3.842 -8.542 2.443 1.00 6.66 O ATOM 693 NE2 GLN A 47 -2.998 -6.803 3.521 1.00 6.79 N ATOM 0 H GLN A 47 -5.972 -2.890 2.443 1.00 3.62 H new ATOM 0 HA GLN A 47 -4.436 -3.851 0.105 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -3.608 -4.538 2.313 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -5.198 -5.114 2.771 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -5.028 -6.862 0.938 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -3.385 -6.331 0.640 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -2.855 -5.794 3.553 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -2.634 -7.394 4.269 1.00 6.79 H new ATOM 702 N CYS A 48 -6.199 -5.327 -0.869 1.00 4.51 N ATOM 703 CA CYS A 48 -7.268 -6.038 -1.546 1.00 4.51 C ATOM 704 C CYS A 48 -7.471 -7.425 -0.938 1.00 4.78 C ATOM 705 O CYS A 48 -6.505 -8.105 -0.575 1.00 5.43 O ATOM 706 CB CYS A 48 -6.969 -6.163 -3.026 1.00 5.18 C ATOM 707 SG CYS A 48 -8.301 -6.887 -4.004 1.00 5.33 S ATOM 0 H CYS A 48 -5.307 -5.343 -1.363 1.00 4.51 H new ATOM 0 HA CYS A 48 -8.186 -5.465 -1.417 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -6.742 -5.173 -3.422 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -6.072 -6.770 -3.152 1.00 5.18 H new ATOM 0 HG CYS A 48 -9.384 -6.945 -3.287 1.00 5.33 H new ATOM 713 N LYS A 49 -8.723 -7.842 -0.905 1.00 4.37 N ATOM 714 CA LYS A 49 -9.175 -9.072 -0.285 1.00 4.60 C ATOM 715 C LYS A 49 -8.519 -10.308 -0.902 1.00 5.45 C ATOM 716 O LYS A 49 -8.100 -11.214 -0.193 1.00 5.91 O ATOM 717 CB LYS A 49 -10.707 -9.132 -0.484 1.00 4.03 C ATOM 718 CG LYS A 49 -11.492 -10.240 0.275 1.00 4.13 C ATOM 719 CD LYS A 49 -11.191 -11.681 -0.192 1.00 4.80 C ATOM 720 CE LYS A 49 -11.533 -11.917 -1.669 1.00 5.08 C ATOM 721 NZ LYS A 49 -12.969 -11.756 -1.944 1.00 5.64 N ATOM 0 H LYS A 49 -9.484 -7.310 -1.327 1.00 4.37 H new ATOM 0 HA LYS A 49 -8.900 -9.074 0.770 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -11.121 -8.167 -0.191 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -10.902 -9.253 -1.550 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -11.266 -10.163 1.338 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -12.560 -10.052 0.162 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -10.135 -11.896 -0.031 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -11.756 -12.382 0.422 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -10.967 -11.219 -2.286 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -11.221 -12.921 -1.955 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -13.199 -12.195 -2.859 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -13.520 -12.216 -1.191 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -13.205 -10.744 -1.977 1.00 5.64 H new ATOM 735 N VAL A 50 -8.463 -10.324 -2.222 1.00 5.76 N ATOM 736 CA VAL A 50 -8.030 -11.495 -3.029 1.00 6.62 C ATOM 737 C VAL A 50 -6.723 -12.180 -2.539 1.00 7.31 C ATOM 738 O VAL A 50 -6.616 -13.416 -2.560 1.00 7.94 O ATOM 739 CB VAL A 50 -7.933 -11.118 -4.525 1.00 6.99 C ATOM 740 CG1 VAL A 50 -6.988 -9.966 -4.722 1.00 6.73 C ATOM 741 CG2 VAL A 50 -7.558 -12.319 -5.397 1.00 7.56 C ATOM 0 H VAL A 50 -8.718 -9.517 -2.792 1.00 5.76 H new ATOM 0 HA VAL A 50 -8.808 -12.246 -2.890 1.00 6.62 H new ATOM 0 HB VAL A 50 -8.923 -10.798 -4.851 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -6.934 -9.717 -5.782 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -7.347 -9.101 -4.164 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -5.997 -10.243 -4.364 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -7.501 -12.008 -6.440 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -6.590 -12.710 -5.082 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -8.315 -13.096 -5.291 1.00 7.56 H new ATOM 751 N CYS A 51 -5.769 -11.403 -2.085 1.00 7.22 N ATOM 752 CA CYS A 51 -4.518 -11.971 -1.624 1.00 7.91 C ATOM 753 C CYS A 51 -3.800 -10.985 -0.719 1.00 7.66 C ATOM 754 O CYS A 51 -3.682 -11.225 0.472 1.00 7.62 O ATOM 755 CB CYS A 51 -3.634 -12.393 -2.817 1.00 8.65 C ATOM 756 SG CYS A 51 -2.063 -13.175 -2.359 1.00 9.28 S ATOM 0 H CYS A 51 -5.830 -10.387 -2.024 1.00 7.22 H new ATOM 0 HA CYS A 51 -4.731 -12.869 -1.045 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -4.199 -13.084 -3.443 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -3.422 -11.513 -3.424 1.00 8.65 H new ATOM 0 HG CYS A 51 -1.405 -13.489 -3.435 1.00 9.28 H new ATOM 762 N MET A 52 -3.346 -9.864 -1.303 1.00 7.53 N ATOM 763 CA MET A 52 -2.619 -8.808 -0.549 1.00 7.36 C ATOM 764 C MET A 52 -2.200 -7.694 -1.493 1.00 7.19 C ATOM 765 O MET A 52 -1.022 -7.452 -1.703 1.00 7.51 O ATOM 766 CB MET A 52 -1.361 -9.380 0.168 1.00 8.14 C ATOM 767 CG MET A 52 -0.652 -8.393 1.097 1.00 8.25 C ATOM 768 SD MET A 52 0.804 -9.096 1.918 1.00 9.18 S ATOM 769 CE MET A 52 1.340 -7.688 2.901 1.00 9.44 C ATOM 0 H MET A 52 -3.465 -9.658 -2.295 1.00 7.53 H new ATOM 0 HA MET A 52 -3.296 -8.417 0.211 1.00 7.36 H new ATOM 0 HB2 MET A 52 -1.656 -10.255 0.747 1.00 8.14 H new ATOM 0 HB3 MET A 52 -0.652 -9.721 -0.587 1.00 8.14 H new ATOM 0 HG2 MET A 52 -0.349 -7.518 0.522 1.00 8.25 H new ATOM 0 HG3 MET A 52 -1.356 -8.048 1.854 1.00 8.25 H new ATOM 0 HE1 MET A 52 2.231 -7.958 3.468 1.00 9.44 H new ATOM 0 HE2 MET A 52 1.570 -6.851 2.242 1.00 9.44 H new ATOM 0 HE3 MET A 52 0.545 -7.401 3.589 1.00 9.44 H new ATOM 779 N GLN A 53 -3.163 -7.070 -2.125 1.00 6.77 N ATOM 780 CA GLN A 53 -2.838 -6.021 -3.094 1.00 6.78 C ATOM 781 C GLN A 53 -3.112 -4.707 -2.441 1.00 5.99 C ATOM 782 O GLN A 53 -3.377 -4.689 -1.268 1.00 5.51 O ATOM 783 CB GLN A 53 -3.657 -6.184 -4.381 1.00 7.00 C ATOM 784 CG GLN A 53 -3.589 -7.583 -4.947 1.00 7.73 C ATOM 785 CD GLN A 53 -2.151 -8.023 -5.233 1.00 8.54 C ATOM 786 OE1 GLN A 53 -1.632 -7.823 -6.321 1.00 9.11 O ATOM 787 NE2 GLN A 53 -1.515 -8.619 -4.241 1.00 8.65 N ATOM 0 H GLN A 53 -4.158 -7.254 -2.000 1.00 6.77 H new ATOM 0 HA GLN A 53 -1.789 -6.086 -3.384 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -4.697 -5.929 -4.178 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -3.295 -5.477 -5.128 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -4.047 -8.280 -4.245 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -4.171 -7.629 -5.867 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -1.986 -8.766 -3.348 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -0.553 -8.932 -4.367 1.00 8.65 H new ATOM 796 N THR A 54 -3.075 -3.622 -3.152 1.00 5.92 N ATOM 797 CA THR A 54 -3.301 -2.381 -2.500 1.00 5.23 C ATOM 798 C THR A 54 -4.119 -1.397 -3.349 1.00 5.04 C ATOM 799 O THR A 54 -4.212 -1.521 -4.579 1.00 5.63 O ATOM 800 CB THR A 54 -1.964 -1.739 -1.997 1.00 5.45 C ATOM 801 OG1 THR A 54 -2.205 -0.524 -1.272 1.00 4.93 O ATOM 802 CG2 THR A 54 -1.037 -1.453 -3.154 1.00 5.93 C ATOM 0 H THR A 54 -2.895 -3.574 -4.155 1.00 5.92 H new ATOM 0 HA THR A 54 -3.910 -2.605 -1.624 1.00 5.23 H new ATOM 0 HB THR A 54 -1.495 -2.459 -1.327 1.00 5.45 H new ATOM 0 HG1 THR A 54 -1.761 -0.570 -0.399 1.00 4.93 H new ATOM 0 HG21 THR A 54 -0.115 -1.007 -2.780 1.00 5.93 H new ATOM 0 HG22 THR A 54 -0.806 -2.383 -3.674 1.00 5.93 H new ATOM 0 HG23 THR A 54 -1.520 -0.762 -3.845 1.00 5.93 H new ATOM 810 N PHE A 55 -4.718 -0.473 -2.654 1.00 4.34 N ATOM 811 CA PHE A 55 -5.492 0.608 -3.185 1.00 4.27 C ATOM 812 C PHE A 55 -5.154 1.814 -2.345 1.00 3.93 C ATOM 813 O PHE A 55 -5.004 1.687 -1.128 1.00 3.54 O ATOM 814 CB PHE A 55 -6.996 0.334 -3.073 1.00 3.91 C ATOM 815 CG PHE A 55 -7.508 -0.810 -3.904 1.00 4.29 C ATOM 816 CD1 PHE A 55 -7.811 -0.615 -5.242 1.00 4.83 C ATOM 817 CD2 PHE A 55 -7.695 -2.067 -3.352 1.00 4.24 C ATOM 818 CE1 PHE A 55 -8.289 -1.647 -6.023 1.00 5.27 C ATOM 819 CE2 PHE A 55 -8.174 -3.109 -4.130 1.00 4.63 C ATOM 820 CZ PHE A 55 -8.472 -2.898 -5.469 1.00 5.13 C ATOM 0 H PHE A 55 -4.675 -0.455 -1.635 1.00 4.34 H new ATOM 0 HA PHE A 55 -5.264 0.750 -4.241 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -7.235 0.137 -2.028 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -7.535 1.238 -3.358 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -7.671 0.362 -5.681 1.00 4.83 H new ATOM 0 HD2 PHE A 55 -7.466 -2.236 -2.310 1.00 4.24 H new ATOM 0 HE1 PHE A 55 -8.519 -1.477 -7.064 1.00 5.27 H new ATOM 0 HE2 PHE A 55 -8.316 -4.087 -3.694 1.00 4.63 H new ATOM 0 HZ PHE A 55 -8.846 -3.710 -6.075 1.00 5.13 H new ATOM 830 N ILE A 56 -5.021 2.958 -2.974 1.00 4.24 N ATOM 831 CA ILE A 56 -4.661 4.191 -2.272 1.00 4.10 C ATOM 832 C ILE A 56 -5.731 4.596 -1.262 1.00 3.68 C ATOM 833 O ILE A 56 -6.932 4.455 -1.521 1.00 3.75 O ATOM 834 CB ILE A 56 -4.397 5.360 -3.284 1.00 4.78 C ATOM 835 CG1 ILE A 56 -4.016 6.689 -2.581 1.00 4.73 C ATOM 836 CG2 ILE A 56 -5.557 5.552 -4.263 1.00 5.23 C ATOM 837 CD1 ILE A 56 -2.731 6.626 -1.765 1.00 4.53 C ATOM 0 H ILE A 56 -5.156 3.072 -3.979 1.00 4.24 H new ATOM 0 HA ILE A 56 -3.740 3.992 -1.724 1.00 4.10 H new ATOM 0 HB ILE A 56 -3.528 5.058 -3.869 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -3.914 7.469 -3.336 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -4.834 6.986 -1.925 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -5.327 6.372 -4.943 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -5.705 4.636 -4.836 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -6.466 5.784 -3.709 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -2.542 7.598 -1.309 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -2.832 5.872 -0.984 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -1.898 6.363 -2.417 1.00 4.53 H new ATOM 849 N CYS A 57 -5.293 5.081 -0.113 1.00 3.44 N ATOM 850 CA CYS A 57 -6.190 5.532 0.900 1.00 3.38 C ATOM 851 C CYS A 57 -6.821 6.886 0.570 1.00 3.93 C ATOM 852 O CYS A 57 -6.438 7.928 1.106 1.00 4.21 O ATOM 853 CB CYS A 57 -5.515 5.522 2.277 1.00 3.28 C ATOM 854 SG CYS A 57 -3.934 6.415 2.324 1.00 4.03 S ATOM 0 H CYS A 57 -4.306 5.167 0.129 1.00 3.44 H new ATOM 0 HA CYS A 57 -7.017 4.823 0.935 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -6.193 5.964 3.007 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -5.347 4.489 2.582 1.00 3.28 H new ATOM 0 HG CYS A 57 -3.438 6.356 3.524 1.00 4.03 H new ATOM 860 N THR A 58 -7.721 6.868 -0.387 1.00 4.31 N ATOM 861 CA THR A 58 -8.531 8.032 -0.694 1.00 5.03 C ATOM 862 C THR A 58 -9.719 8.107 0.267 1.00 5.13 C ATOM 863 O THR A 58 -10.510 9.048 0.248 1.00 5.79 O ATOM 864 CB THR A 58 -9.010 8.009 -2.160 1.00 5.61 C ATOM 865 OG1 THR A 58 -9.599 6.731 -2.462 1.00 6.01 O ATOM 866 CG2 THR A 58 -7.854 8.288 -3.117 1.00 5.89 C ATOM 0 H THR A 58 -7.914 6.055 -0.972 1.00 4.31 H new ATOM 0 HA THR A 58 -7.917 8.924 -0.566 1.00 5.03 H new ATOM 0 HB THR A 58 -9.757 8.792 -2.289 1.00 5.61 H new ATOM 0 HG1 THR A 58 -9.903 6.723 -3.394 1.00 6.01 H new ATOM 0 HG21 THR A 58 -8.218 8.266 -4.144 1.00 5.89 H new ATOM 0 HG22 THR A 58 -7.433 9.270 -2.902 1.00 5.89 H new ATOM 0 HG23 THR A 58 -7.084 7.527 -2.989 1.00 5.89 H new ATOM 874 N THR A 59 -9.833 7.104 1.088 1.00 4.66 N ATOM 875 CA THR A 59 -10.840 7.021 2.105 1.00 4.98 C ATOM 876 C THR A 59 -10.178 6.347 3.327 1.00 4.60 C ATOM 877 O THR A 59 -9.149 5.689 3.181 1.00 4.34 O ATOM 878 CB THR A 59 -12.066 6.196 1.606 1.00 5.47 C ATOM 879 OG1 THR A 59 -12.497 6.714 0.337 1.00 6.19 O ATOM 880 CG2 THR A 59 -13.234 6.329 2.586 1.00 5.90 C ATOM 0 H THR A 59 -9.209 6.297 1.068 1.00 4.66 H new ATOM 0 HA THR A 59 -11.216 8.011 2.365 1.00 4.98 H new ATOM 0 HB THR A 59 -11.769 5.150 1.523 1.00 5.47 H new ATOM 0 HG1 THR A 59 -13.267 6.198 0.017 1.00 6.19 H new ATOM 0 HG21 THR A 59 -14.081 5.747 2.223 1.00 5.90 H new ATOM 0 HG22 THR A 59 -12.932 5.957 3.565 1.00 5.90 H new ATOM 0 HG23 THR A 59 -13.522 7.377 2.669 1.00 5.90 H new ATOM 888 N SER A 60 -10.753 6.493 4.497 1.00 4.93 N ATOM 889 CA SER A 60 -10.146 6.010 5.711 1.00 5.08 C ATOM 890 C SER A 60 -10.507 4.541 5.998 1.00 4.91 C ATOM 891 O SER A 60 -10.337 4.092 7.132 1.00 5.44 O ATOM 892 CB SER A 60 -10.620 6.896 6.858 1.00 5.82 C ATOM 893 OG SER A 60 -10.405 8.274 6.541 1.00 6.47 O ATOM 0 H SER A 60 -11.655 6.950 4.633 1.00 4.93 H new ATOM 0 HA SER A 60 -9.062 6.052 5.603 1.00 5.08 H new ATOM 0 HB2 SER A 60 -11.679 6.720 7.049 1.00 5.82 H new ATOM 0 HB3 SER A 60 -10.084 6.638 7.772 1.00 5.82 H new ATOM 0 HG SER A 60 -10.715 8.833 7.284 1.00 6.47 H new ATOM 899 N GLU A 61 -11.008 3.792 4.963 1.00 4.39 N ATOM 900 CA GLU A 61 -11.375 2.352 5.127 1.00 4.24 C ATOM 901 C GLU A 61 -12.596 2.162 6.055 1.00 4.81 C ATOM 902 O GLU A 61 -13.660 1.773 5.599 1.00 4.86 O ATOM 903 CB GLU A 61 -10.115 1.540 5.583 1.00 4.06 C ATOM 904 CG GLU A 61 -10.337 0.153 6.204 1.00 4.21 C ATOM 905 CD GLU A 61 -10.924 -0.923 5.303 1.00 4.27 C ATOM 906 OE1 GLU A 61 -12.164 -0.949 5.120 1.00 4.34 O ATOM 907 OE2 GLU A 61 -10.189 -1.830 4.915 1.00 4.60 O ATOM 0 H GLU A 61 -11.163 4.158 4.024 1.00 4.39 H new ATOM 0 HA GLU A 61 -11.695 1.955 4.163 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -9.465 1.418 4.717 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -9.571 2.147 6.307 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -9.379 -0.206 6.581 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -10.995 0.269 7.065 1.00 4.21 H new ATOM 914 N VAL A 62 -12.453 2.515 7.332 1.00 5.34 N ATOM 915 CA VAL A 62 -13.482 2.309 8.326 1.00 6.05 C ATOM 916 C VAL A 62 -14.735 3.133 8.000 1.00 6.40 C ATOM 917 O VAL A 62 -15.844 2.782 8.392 1.00 6.81 O ATOM 918 CB VAL A 62 -12.963 2.699 9.716 1.00 6.66 C ATOM 919 CG1 VAL A 62 -12.911 4.197 9.883 1.00 7.23 C ATOM 920 CG2 VAL A 62 -13.726 2.003 10.817 1.00 7.09 C ATOM 0 H VAL A 62 -11.609 2.955 7.699 1.00 5.34 H new ATOM 0 HA VAL A 62 -13.747 1.252 8.319 1.00 6.05 H new ATOM 0 HB VAL A 62 -11.935 2.346 9.800 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -12.539 4.439 10.878 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -12.245 4.624 9.133 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -13.911 4.612 9.758 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -13.327 2.307 11.785 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -14.780 2.275 10.758 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -13.623 0.924 10.705 1.00 7.09 H new ATOM 930 N LYS A 63 -14.524 4.221 7.278 1.00 6.35 N ATOM 931 CA LYS A 63 -15.620 5.100 6.840 1.00 6.86 C ATOM 932 C LYS A 63 -16.544 4.290 5.930 1.00 6.61 C ATOM 933 O LYS A 63 -17.789 4.337 6.031 1.00 7.11 O ATOM 934 CB LYS A 63 -15.022 6.355 6.126 1.00 7.01 C ATOM 935 CG LYS A 63 -16.001 7.522 5.794 1.00 7.83 C ATOM 936 CD LYS A 63 -16.975 7.223 4.659 1.00 8.08 C ATOM 937 CE LYS A 63 -17.924 8.395 4.452 1.00 8.93 C ATOM 938 NZ LYS A 63 -18.863 8.173 3.331 1.00 9.36 N ATOM 0 H LYS A 63 -13.599 4.527 6.976 1.00 6.35 H new ATOM 0 HA LYS A 63 -16.206 5.463 7.685 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -14.224 6.752 6.754 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -14.561 6.026 5.195 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -16.571 7.768 6.690 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -15.419 8.406 5.534 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -16.423 7.027 3.740 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -17.544 6.322 4.887 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -18.490 8.566 5.368 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -17.344 9.298 4.263 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -19.487 8.999 3.232 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -18.326 8.037 2.451 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -19.437 7.327 3.521 1.00 9.36 H new ATOM 952 N CYS A 64 -15.934 3.503 5.079 1.00 5.90 N ATOM 953 CA CYS A 64 -16.675 2.644 4.218 1.00 5.63 C ATOM 954 C CYS A 64 -17.148 1.446 5.010 1.00 5.60 C ATOM 955 O CYS A 64 -18.188 0.907 4.734 1.00 5.71 O ATOM 956 CB CYS A 64 -15.828 2.226 3.031 1.00 4.97 C ATOM 957 SG CYS A 64 -15.192 3.612 2.065 1.00 4.95 S ATOM 0 H CYS A 64 -14.921 3.446 4.971 1.00 5.90 H new ATOM 0 HA CYS A 64 -17.544 3.172 3.825 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -14.989 1.629 3.388 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -16.422 1.584 2.381 1.00 4.97 H new ATOM 0 HG CYS A 64 -14.054 3.282 1.530 1.00 4.95 H new ATOM 963 N ARG A 65 -16.374 1.061 6.048 1.00 5.62 N ATOM 964 CA ARG A 65 -16.742 -0.059 6.885 1.00 5.84 C ATOM 965 C ARG A 65 -18.087 0.104 7.529 1.00 6.60 C ATOM 966 O ARG A 65 -18.904 -0.809 7.478 1.00 6.69 O ATOM 967 CB ARG A 65 -15.691 -0.447 7.923 1.00 5.99 C ATOM 968 CG ARG A 65 -14.413 -0.955 7.307 1.00 5.98 C ATOM 969 CD ARG A 65 -13.448 -1.520 8.340 1.00 6.32 C ATOM 970 NE ARG A 65 -12.257 -2.018 7.683 1.00 6.70 N ATOM 971 CZ ARG A 65 -11.264 -2.710 8.248 1.00 7.13 C ATOM 972 NH1 ARG A 65 -11.323 -3.036 9.535 1.00 7.25 N ATOM 973 NH2 ARG A 65 -10.195 -3.051 7.507 1.00 7.69 N ATOM 0 H ARG A 65 -15.500 1.517 6.310 1.00 5.62 H new ATOM 0 HA ARG A 65 -16.803 -0.891 6.184 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -15.468 0.419 8.547 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -16.102 -1.215 8.578 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -14.649 -1.728 6.575 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -13.926 -0.143 6.767 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -13.180 -0.747 9.061 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -13.929 -2.323 8.898 1.00 6.32 H new ATOM 0 HE ARG A 65 -12.167 -1.820 6.686 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -12.129 -2.758 10.095 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -10.563 -3.565 9.963 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -10.149 -2.781 6.524 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -9.431 -3.579 7.928 1.00 7.69 H new ATOM 987 N GLU A 66 -18.338 1.269 8.109 1.00 7.20 N ATOM 988 CA GLU A 66 -19.620 1.493 8.769 1.00 8.03 C ATOM 989 C GLU A 66 -20.749 1.471 7.757 1.00 8.03 C ATOM 990 O GLU A 66 -21.810 0.885 7.992 1.00 8.42 O ATOM 991 CB GLU A 66 -19.657 2.806 9.583 1.00 8.67 C ATOM 992 CG GLU A 66 -19.481 4.071 8.743 1.00 8.45 C ATOM 993 CD GLU A 66 -19.747 5.350 9.512 1.00 9.17 C ATOM 994 OE1 GLU A 66 -20.923 5.800 9.586 1.00 9.78 O ATOM 995 OE2 GLU A 66 -18.771 5.913 10.086 1.00 9.24 O ATOM 0 H GLU A 66 -17.691 2.057 8.138 1.00 7.20 H new ATOM 0 HA GLU A 66 -19.752 0.677 9.479 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -20.608 2.865 10.113 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -18.872 2.774 10.339 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -18.465 4.098 8.350 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -20.153 4.025 7.886 1.00 8.45 H new ATOM 1002 N HIS A 67 -20.507 2.070 6.613 1.00 7.64 N ATOM 1003 CA HIS A 67 -21.534 2.189 5.617 1.00 7.74 C ATOM 1004 C HIS A 67 -21.753 0.835 4.889 1.00 7.19 C ATOM 1005 O HIS A 67 -22.855 0.535 4.434 1.00 7.42 O ATOM 1006 CB HIS A 67 -21.168 3.328 4.652 1.00 7.65 C ATOM 1007 CG HIS A 67 -22.251 3.759 3.695 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -22.561 5.088 3.458 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -23.002 3.060 2.847 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -23.451 5.158 2.495 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -23.735 3.939 2.102 1.00 8.28 N ATOM 0 H HIS A 67 -19.609 2.479 6.355 1.00 7.64 H new ATOM 0 HA HIS A 67 -22.484 2.439 6.088 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -20.866 4.194 5.242 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -20.299 3.020 4.071 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -23.027 1.984 2.763 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -23.877 6.066 2.094 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -24.393 3.690 1.364 1.00 8.28 H new ATOM 1020 N ALA A 68 -20.722 0.014 4.841 1.00 6.53 N ATOM 1021 CA ALA A 68 -20.821 -1.283 4.211 1.00 6.01 C ATOM 1022 C ALA A 68 -21.522 -2.229 5.110 1.00 6.43 C ATOM 1023 O ALA A 68 -22.458 -2.836 4.707 1.00 6.43 O ATOM 1024 CB ALA A 68 -19.465 -1.821 3.844 1.00 5.28 C ATOM 0 H ALA A 68 -19.804 0.225 5.233 1.00 6.53 H new ATOM 0 HA ALA A 68 -21.393 -1.169 3.290 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -19.576 -2.797 3.373 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -18.978 -1.136 3.150 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -18.857 -1.920 4.743 1.00 5.28 H new ATOM 1030 N GLU A 69 -21.099 -2.309 6.367 1.00 6.88 N ATOM 1031 CA GLU A 69 -21.722 -3.229 7.324 1.00 7.44 C ATOM 1032 C GLU A 69 -23.144 -2.801 7.646 1.00 8.10 C ATOM 1033 O GLU A 69 -23.893 -3.514 8.320 1.00 8.50 O ATOM 1034 CB GLU A 69 -20.876 -3.357 8.586 1.00 7.93 C ATOM 1035 CG GLU A 69 -19.478 -3.885 8.326 1.00 7.64 C ATOM 1036 CD GLU A 69 -19.477 -5.230 7.631 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -19.582 -6.265 8.321 1.00 7.78 O ATOM 1038 OE2 GLU A 69 -19.392 -5.262 6.387 1.00 7.77 O ATOM 0 H GLU A 69 -20.333 -1.754 6.749 1.00 6.88 H new ATOM 0 HA GLU A 69 -21.774 -4.215 6.862 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -20.804 -2.381 9.066 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -21.382 -4.021 9.287 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -18.931 -3.166 7.716 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -18.945 -3.970 9.273 1.00 7.64 H new ATOM 1045 N ALA A 70 -23.494 -1.625 7.168 1.00 8.29 N ATOM 1046 CA ALA A 70 -24.834 -1.104 7.251 1.00 8.98 C ATOM 1047 C ALA A 70 -25.734 -1.852 6.263 1.00 8.74 C ATOM 1048 O ALA A 70 -26.925 -2.045 6.506 1.00 9.31 O ATOM 1049 CB ALA A 70 -24.819 0.365 6.890 1.00 9.41 C ATOM 0 H ALA A 70 -22.839 -0.996 6.703 1.00 8.29 H new ATOM 0 HA ALA A 70 -25.214 -1.234 8.264 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -25.831 0.765 6.951 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -24.173 0.904 7.584 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -24.442 0.486 5.875 1.00 9.41 H new ATOM 1055 N LYS A 71 -25.143 -2.283 5.156 1.00 7.94 N ATOM 1056 CA LYS A 71 -25.870 -2.942 4.080 1.00 7.72 C ATOM 1057 C LYS A 71 -25.147 -4.228 3.666 1.00 7.00 C ATOM 1058 O LYS A 71 -25.543 -5.321 4.061 1.00 7.10 O ATOM 1059 CB LYS A 71 -26.025 -1.981 2.866 1.00 7.70 C ATOM 1060 CG LYS A 71 -26.750 -0.672 3.190 1.00 8.55 C ATOM 1061 CD LYS A 71 -28.155 -0.926 3.747 1.00 9.28 C ATOM 1062 CE LYS A 71 -28.870 0.364 4.147 1.00 10.04 C ATOM 1063 NZ LYS A 71 -29.129 1.269 2.997 1.00 10.32 N ATOM 0 H LYS A 71 -24.143 -2.185 4.979 1.00 7.94 H new ATOM 0 HA LYS A 71 -26.866 -3.206 4.436 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -25.035 -1.747 2.473 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -26.568 -2.498 2.075 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -26.168 -0.103 3.915 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -26.820 -0.062 2.289 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -28.750 -1.450 2.998 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -28.085 -1.582 4.614 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -29.817 0.114 4.625 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -28.268 0.891 4.888 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -29.630 2.118 3.329 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -28.225 1.548 2.564 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -29.713 0.776 2.292 1.00 10.32 H new ATOM 1077 N HIS A 72 -24.079 -4.053 2.864 1.00 6.33 N ATOM 1078 CA HIS A 72 -23.185 -5.143 2.391 1.00 5.62 C ATOM 1079 C HIS A 72 -24.001 -6.366 1.851 1.00 5.65 C ATOM 1080 O HIS A 72 -23.659 -7.502 2.173 1.00 5.60 O ATOM 1081 CB HIS A 72 -22.308 -5.577 3.597 1.00 5.47 C ATOM 1082 CG HIS A 72 -21.050 -6.332 3.299 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -20.025 -6.449 4.198 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -20.684 -7.025 2.237 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -19.081 -7.197 3.703 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -19.449 -7.576 2.494 1.00 7.47 N ATOM 0 H HIS A 72 -23.803 -3.135 2.517 1.00 6.33 H new ATOM 0 HA HIS A 72 -22.571 -4.783 1.565 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -22.038 -4.681 4.157 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -22.922 -6.192 4.255 1.00 5.47 H new ATOM 0 HD1 HIS A 72 -20.004 -6.014 5.120 1.00 6.44 H new ATOM 0 HD2 HIS A 72 -21.253 -7.140 1.326 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -18.157 -7.461 4.196 1.00 7.21 H new ATOM 1095 N PRO A 73 -25.037 -6.159 0.953 1.00 5.90 N ATOM 1096 CA PRO A 73 -25.916 -7.265 0.502 1.00 6.06 C ATOM 1097 C PRO A 73 -25.123 -8.396 -0.118 1.00 5.49 C ATOM 1098 O PRO A 73 -25.269 -9.551 0.262 1.00 5.49 O ATOM 1099 CB PRO A 73 -26.829 -6.605 -0.542 1.00 6.60 C ATOM 1100 CG PRO A 73 -26.798 -5.159 -0.204 1.00 6.81 C ATOM 1101 CD PRO A 73 -25.409 -4.886 0.304 1.00 6.21 C ATOM 0 HA PRO A 73 -26.465 -7.716 1.328 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -26.467 -6.783 -1.555 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -27.843 -7.003 -0.491 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -27.021 -4.548 -1.079 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -27.545 -4.918 0.552 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -24.726 -4.631 -0.506 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -25.393 -4.054 1.008 1.00 6.21 H new ATOM 1109 N LYS A 74 -24.274 -8.048 -1.054 1.00 5.12 N ATOM 1110 CA LYS A 74 -23.423 -9.001 -1.713 1.00 4.75 C ATOM 1111 C LYS A 74 -22.297 -8.273 -2.432 1.00 4.46 C ATOM 1112 O LYS A 74 -22.527 -7.549 -3.396 1.00 4.75 O ATOM 1113 CB LYS A 74 -24.232 -9.934 -2.669 1.00 5.23 C ATOM 1114 CG LYS A 74 -25.033 -9.223 -3.772 1.00 5.74 C ATOM 1115 CD LYS A 74 -25.869 -10.211 -4.566 1.00 6.36 C ATOM 1116 CE LYS A 74 -26.672 -9.534 -5.654 1.00 6.91 C ATOM 1117 NZ LYS A 74 -27.597 -10.477 -6.316 1.00 7.32 N ATOM 0 H LYS A 74 -24.155 -7.089 -1.380 1.00 5.12 H new ATOM 0 HA LYS A 74 -22.979 -9.654 -0.961 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -23.538 -10.630 -3.140 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -24.922 -10.528 -2.070 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -25.682 -8.469 -3.326 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -24.350 -8.700 -4.441 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -25.216 -10.961 -5.012 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -26.545 -10.737 -3.892 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -27.239 -8.707 -5.227 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -25.995 -9.108 -6.394 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -28.131 -9.978 -7.056 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -27.053 -11.253 -6.745 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -28.259 -10.865 -5.614 1.00 7.32 H new ATOM 1131 N ALA A 75 -21.095 -8.364 -1.887 1.00 4.19 N ATOM 1132 CA ALA A 75 -19.925 -7.813 -2.588 1.00 4.02 C ATOM 1133 C ALA A 75 -19.708 -8.584 -3.900 1.00 4.43 C ATOM 1134 O ALA A 75 -19.360 -9.757 -3.899 1.00 4.52 O ATOM 1135 CB ALA A 75 -18.667 -7.779 -1.695 1.00 3.36 C ATOM 0 H ALA A 75 -20.896 -8.800 -0.987 1.00 4.19 H new ATOM 0 HA ALA A 75 -20.122 -6.770 -2.834 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -17.832 -7.364 -2.259 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -18.859 -7.158 -0.820 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -18.421 -8.791 -1.374 1.00 3.36 H new ATOM 1141 N ASP A 76 -19.944 -7.890 -4.997 1.00 5.01 N ATOM 1142 CA ASP A 76 -19.989 -8.479 -6.348 1.00 5.63 C ATOM 1143 C ASP A 76 -18.739 -8.089 -7.158 1.00 5.81 C ATOM 1144 O ASP A 76 -17.725 -8.773 -7.115 1.00 5.63 O ATOM 1145 CB ASP A 76 -21.258 -7.950 -7.029 1.00 6.39 C ATOM 1146 CG ASP A 76 -21.576 -8.566 -8.369 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -20.904 -8.217 -9.355 1.00 6.82 O ATOM 1148 OD2 ASP A 76 -22.423 -9.436 -8.431 1.00 6.80 O ATOM 0 H ASP A 76 -20.114 -6.884 -4.989 1.00 5.01 H new ATOM 0 HA ASP A 76 -20.006 -9.567 -6.289 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -22.104 -8.115 -6.362 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -21.159 -6.872 -7.158 1.00 6.39 H new ATOM 1153 N VAL A 77 -18.795 -6.946 -7.838 1.00 6.30 N ATOM 1154 CA VAL A 77 -17.626 -6.405 -8.557 1.00 6.58 C ATOM 1155 C VAL A 77 -16.744 -5.667 -7.576 1.00 5.93 C ATOM 1156 O VAL A 77 -15.696 -5.123 -7.912 1.00 6.00 O ATOM 1157 CB VAL A 77 -18.029 -5.461 -9.717 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -18.819 -6.213 -10.772 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -18.837 -4.266 -9.199 1.00 7.55 C ATOM 0 H VAL A 77 -19.634 -6.371 -7.911 1.00 6.30 H new ATOM 0 HA VAL A 77 -17.088 -7.243 -9.001 1.00 6.58 H new ATOM 0 HB VAL A 77 -17.114 -5.083 -10.172 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -19.092 -5.531 -11.577 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -18.210 -7.023 -11.173 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -19.723 -6.626 -10.324 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -19.107 -3.620 -10.034 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -19.743 -4.624 -8.710 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -18.237 -3.703 -8.484 1.00 7.55 H new ATOM 1169 N VAL A 78 -17.220 -5.649 -6.374 1.00 5.38 N ATOM 1170 CA VAL A 78 -16.539 -5.074 -5.261 1.00 4.74 C ATOM 1171 C VAL A 78 -16.090 -6.198 -4.335 1.00 4.00 C ATOM 1172 O VAL A 78 -15.655 -5.958 -3.261 1.00 3.42 O ATOM 1173 CB VAL A 78 -17.454 -4.097 -4.473 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -17.934 -2.964 -5.360 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -18.634 -4.828 -3.896 1.00 4.70 C ATOM 0 H VAL A 78 -18.127 -6.049 -6.132 1.00 5.38 H new ATOM 0 HA VAL A 78 -15.684 -4.508 -5.631 1.00 4.74 H new ATOM 0 HB VAL A 78 -16.865 -3.674 -3.659 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -18.573 -2.295 -4.783 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -17.075 -2.409 -5.738 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -18.500 -3.372 -6.198 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -19.263 -4.127 -3.348 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -19.212 -5.280 -4.702 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -18.284 -5.607 -3.219 1.00 4.70 H new ATOM 1185 N ALA A 79 -16.207 -7.448 -4.798 1.00 4.18 N ATOM 1186 CA ALA A 79 -15.811 -8.623 -3.990 1.00 3.76 C ATOM 1187 C ALA A 79 -14.317 -8.594 -3.616 1.00 3.69 C ATOM 1188 O ALA A 79 -13.876 -9.236 -2.650 1.00 3.56 O ATOM 1189 CB ALA A 79 -16.174 -9.900 -4.711 1.00 4.24 C ATOM 0 H ALA A 79 -16.570 -7.679 -5.723 1.00 4.18 H new ATOM 0 HA ALA A 79 -16.366 -8.584 -3.053 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -15.877 -10.757 -4.106 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -17.251 -9.930 -4.879 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -15.656 -9.936 -5.670 1.00 4.24 H new ATOM 1195 N CYS A 80 -13.553 -7.843 -4.384 1.00 4.00 N ATOM 1196 CA CYS A 80 -12.143 -7.639 -4.147 1.00 4.07 C ATOM 1197 C CYS A 80 -11.919 -6.650 -2.990 1.00 3.33 C ATOM 1198 O CYS A 80 -10.816 -6.559 -2.433 1.00 3.38 O ATOM 1199 CB CYS A 80 -11.519 -7.114 -5.430 1.00 4.73 C ATOM 1200 SG CYS A 80 -11.643 -8.261 -6.821 1.00 5.60 S ATOM 0 H CYS A 80 -13.904 -7.350 -5.205 1.00 4.00 H new ATOM 0 HA CYS A 80 -11.675 -8.581 -3.862 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -12.002 -6.175 -5.701 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -10.468 -6.891 -5.247 1.00 4.73 H new ATOM 0 HG CYS A 80 -11.088 -7.732 -7.871 1.00 5.60 H new ATOM 1206 N PHE A 81 -12.962 -5.933 -2.649 1.00 2.86 N ATOM 1207 CA PHE A 81 -12.970 -4.931 -1.594 1.00 2.27 C ATOM 1208 C PHE A 81 -14.397 -4.752 -1.002 1.00 2.17 C ATOM 1209 O PHE A 81 -15.081 -3.757 -1.250 1.00 2.52 O ATOM 1210 CB PHE A 81 -12.347 -3.613 -2.095 1.00 2.41 C ATOM 1211 CG PHE A 81 -12.699 -3.247 -3.542 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -13.929 -2.682 -3.829 1.00 3.50 C ATOM 1213 CD2 PHE A 81 -11.811 -3.453 -4.581 1.00 3.67 C ATOM 1214 CE1 PHE A 81 -14.266 -2.345 -5.121 1.00 4.57 C ATOM 1215 CE2 PHE A 81 -12.148 -3.115 -5.874 1.00 4.68 C ATOM 1216 CZ PHE A 81 -13.300 -2.618 -6.176 1.00 5.13 C ATOM 0 H PHE A 81 -13.866 -6.030 -3.112 1.00 2.86 H new ATOM 0 HA PHE A 81 -12.345 -5.277 -0.771 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -12.670 -2.803 -1.441 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -11.263 -3.682 -2.006 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -14.633 -2.503 -3.030 1.00 3.50 H new ATOM 0 HD2 PHE A 81 -10.842 -3.884 -4.377 1.00 3.67 H new ATOM 0 HE1 PHE A 81 -15.220 -1.891 -5.346 1.00 4.57 H new ATOM 0 HE2 PHE A 81 -11.424 -3.271 -6.660 1.00 4.68 H new ATOM 0 HZ PHE A 81 -13.546 -2.406 -7.206 1.00 5.13 H new ATOM 1226 N PRO A 82 -14.870 -5.773 -0.231 1.00 2.09 N ATOM 1227 CA PRO A 82 -16.268 -5.854 0.275 1.00 2.39 C ATOM 1228 C PRO A 82 -16.693 -4.769 1.257 1.00 2.74 C ATOM 1229 O PRO A 82 -17.845 -4.744 1.685 1.00 3.27 O ATOM 1230 CB PRO A 82 -16.340 -7.238 0.940 1.00 2.47 C ATOM 1231 CG PRO A 82 -15.161 -7.979 0.413 1.00 2.41 C ATOM 1232 CD PRO A 82 -14.095 -6.952 0.184 1.00 2.19 C ATOM 0 HA PRO A 82 -16.958 -5.703 -0.555 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -16.302 -7.157 2.026 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -17.271 -7.748 0.691 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -14.827 -8.736 1.123 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -15.408 -8.497 -0.513 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -13.517 -6.760 1.088 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -13.389 -7.265 -0.586 1.00 2.19 H new ATOM 1240 N HIS A 83 -15.812 -3.882 1.603 1.00 2.68 N ATOM 1241 CA HIS A 83 -16.197 -2.801 2.492 1.00 3.26 C ATOM 1242 C HIS A 83 -16.650 -1.606 1.683 1.00 3.66 C ATOM 1243 O HIS A 83 -17.015 -0.604 2.227 1.00 4.25 O ATOM 1244 CB HIS A 83 -15.060 -2.390 3.443 1.00 3.25 C ATOM 1245 CG HIS A 83 -14.638 -3.463 4.406 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -15.372 -3.815 5.531 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -13.554 -4.269 4.408 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -14.749 -4.796 6.168 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -13.648 -5.081 5.504 1.00 4.19 N ATOM 0 H HIS A 83 -14.839 -3.873 1.298 1.00 2.68 H new ATOM 0 HA HIS A 83 -17.019 -3.165 3.109 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -14.196 -2.092 2.849 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -15.375 -1.514 4.010 1.00 3.25 H new ATOM 0 HD2 HIS A 83 -12.759 -4.272 3.677 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -15.086 -5.278 7.074 1.00 4.24 H new ATOM 0 HE2 HIS A 83 -12.970 -5.797 5.767 1.00 4.19 H new ATOM 1258 N LEU A 84 -16.613 -1.732 0.366 1.00 3.56 N ATOM 1259 CA LEU A 84 -16.930 -0.634 -0.486 1.00 4.20 C ATOM 1260 C LEU A 84 -18.185 -0.924 -1.331 1.00 4.81 C ATOM 1261 O LEU A 84 -18.404 -0.258 -2.346 1.00 5.47 O ATOM 1262 CB LEU A 84 -15.745 -0.431 -1.415 1.00 4.05 C ATOM 1263 CG LEU A 84 -14.341 -0.456 -0.753 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -13.268 -0.165 -1.776 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -14.212 0.511 0.430 1.00 3.49 C ATOM 0 H LEU A 84 -16.364 -2.592 -0.122 1.00 3.56 H new ATOM 0 HA LEU A 84 -17.131 0.251 0.117 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -15.775 -1.204 -2.183 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -15.867 0.526 -1.922 1.00 4.05 H new ATOM 0 HG LEU A 84 -14.209 -1.462 -0.355 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -12.290 -0.187 -1.294 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -13.301 -0.919 -2.563 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -13.437 0.820 -2.210 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -13.207 0.444 0.847 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -14.396 1.530 0.089 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -14.941 0.248 1.196 1.00 3.49 H new