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 51 CYS SG : rot 180:sc= -0.147 USER MOD Set 1.2: A 52 MET CE :methyl 168:sc= -0.109 (180deg=-0.411) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 90:sc= -0.124 USER MOD Single : A 47 GLN : amide:sc= -0.747 K(o=-0.75,f=-1.6) USER MOD Single : A 48 CYS SG : rot 20:sc= -4.57! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -2.82! K(o=-2.8!,f=-0.52) USER MOD Single : A 54 THR OG1 : rot 42:sc= 1.27 USER MOD Single : A 57 CYS SG : rot -54:sc= -1.41 USER MOD Single : A 58 THR OG1 : rot -21:sc= 0.211 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 -1:sc= -1.04! USER MOD Single : A 67 HIS : no HD1:sc= -0.0509 X(o=-0.051,f=-0.0046) USER MOD Single : A 71 LYS NZ :NH3+ -142:sc= 0.212 (180deg=-0.131) USER MOD Single : A 72 HIS : no HD1:sc= -2.41 X(o=-2.4,f=-2.3!) USER MOD Single : A 74 LYS NZ :NH3+ -129:sc= 1.19 (180deg=-0.525) USER MOD Single : A 80 CYS SG : rot -87:sc= 0.256 USER MOD Single : A 83 HIS : no HD1:sc= -0.735 K(o=-0.74,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -4.732 10.163 6.308 1.00 5.27 N ATOM 639 CA MET A 44 -4.702 8.692 6.340 1.00 5.14 C ATOM 640 C MET A 44 -6.117 8.125 6.442 1.00 4.41 C ATOM 641 O MET A 44 -6.655 7.930 7.531 1.00 4.57 O ATOM 642 CB MET A 44 -3.777 8.123 7.440 1.00 5.83 C ATOM 643 CG MET A 44 -2.311 8.520 7.296 1.00 6.40 C ATOM 644 SD MET A 44 -1.595 7.997 5.718 1.00 6.97 S ATOM 645 CE MET A 44 0.090 8.578 5.921 1.00 7.62 C ATOM 0 HA MET A 44 -4.267 8.367 5.395 1.00 5.14 H new ATOM 0 HB2 MET A 44 -4.138 8.459 8.412 1.00 5.83 H new ATOM 0 HB3 MET A 44 -3.849 7.035 7.432 1.00 5.83 H new ATOM 0 HG2 MET A 44 -2.221 9.602 7.390 1.00 6.40 H new ATOM 0 HG3 MET A 44 -1.738 8.081 8.113 1.00 6.40 H new ATOM 0 HE1 MET A 44 0.669 8.333 5.030 1.00 7.62 H new ATOM 0 HE2 MET A 44 0.087 9.658 6.067 1.00 7.62 H new ATOM 0 HE3 MET A 44 0.539 8.096 6.789 1.00 7.62 H new ATOM 655 N SER A 45 -6.732 7.933 5.292 1.00 3.91 N ATOM 656 CA SER A 45 -8.100 7.465 5.220 1.00 3.31 C ATOM 657 C SER A 45 -8.284 5.956 5.519 1.00 3.15 C ATOM 658 O SER A 45 -8.571 5.585 6.648 1.00 3.30 O ATOM 659 CB SER A 45 -8.708 7.855 3.882 1.00 3.27 C ATOM 660 OG SER A 45 -8.701 9.270 3.720 1.00 3.82 O ATOM 0 H SER A 45 -6.298 8.097 4.384 1.00 3.91 H new ATOM 0 HA SER A 45 -8.639 7.963 6.026 1.00 3.31 H new ATOM 0 HB2 SER A 45 -8.147 7.388 3.072 1.00 3.27 H new ATOM 0 HB3 SER A 45 -9.730 7.482 3.819 1.00 3.27 H new ATOM 0 HG SER A 45 -7.864 9.546 3.291 1.00 3.82 H new ATOM 666 N ILE A 46 -8.100 5.101 4.517 1.00 3.06 N ATOM 667 CA ILE A 46 -8.372 3.661 4.668 1.00 2.90 C ATOM 668 C ILE A 46 -7.265 2.896 3.937 1.00 3.39 C ATOM 669 O ILE A 46 -6.626 3.463 3.069 1.00 3.76 O ATOM 670 CB ILE A 46 -9.749 3.292 4.016 1.00 2.48 C ATOM 671 CG1 ILE A 46 -10.856 4.261 4.478 1.00 2.40 C ATOM 672 CG2 ILE A 46 -10.147 1.855 4.397 1.00 2.38 C ATOM 673 CD1 ILE A 46 -12.187 4.058 3.789 1.00 2.53 C ATOM 0 H ILE A 46 -7.765 5.372 3.592 1.00 3.06 H new ATOM 0 HA ILE A 46 -8.403 3.403 5.727 1.00 2.90 H new ATOM 0 HB ILE A 46 -9.639 3.371 2.934 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -10.996 4.149 5.553 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -10.523 5.284 4.305 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -11.105 1.609 3.939 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -9.386 1.160 4.042 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -10.232 1.776 5.481 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -12.909 4.780 4.172 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -12.066 4.200 2.715 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -12.547 3.047 3.983 1.00 2.53 H new ATOM 685 N GLN A 47 -7.053 1.639 4.266 1.00 3.62 N ATOM 686 CA GLN A 47 -5.981 0.849 3.675 1.00 4.26 C ATOM 687 C GLN A 47 -6.594 -0.263 2.783 1.00 4.05 C ATOM 688 O GLN A 47 -7.696 -0.724 3.037 1.00 3.59 O ATOM 689 CB GLN A 47 -5.132 0.249 4.818 1.00 4.89 C ATOM 690 CG GLN A 47 -3.762 -0.299 4.416 1.00 5.73 C ATOM 691 CD GLN A 47 -3.032 -0.929 5.584 1.00 6.34 C ATOM 692 OE1 GLN A 47 -3.163 -2.106 5.849 1.00 6.66 O ATOM 693 NE2 GLN A 47 -2.251 -0.144 6.286 1.00 6.79 N ATOM 0 H GLN A 47 -7.615 1.132 4.949 1.00 3.62 H new ATOM 0 HA GLN A 47 -5.341 1.469 3.047 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -4.986 1.017 5.578 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -5.701 -0.556 5.284 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -3.886 -1.039 3.626 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -3.156 0.508 4.004 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -2.162 0.841 6.038 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -1.732 -0.519 7.080 1.00 6.79 H new ATOM 702 N CYS A 48 -5.884 -0.648 1.734 1.00 4.51 N ATOM 703 CA CYS A 48 -6.364 -1.664 0.776 1.00 4.51 C ATOM 704 C CYS A 48 -6.040 -3.088 1.226 1.00 4.78 C ATOM 705 O CYS A 48 -4.977 -3.340 1.762 1.00 5.43 O ATOM 706 CB CYS A 48 -5.761 -1.415 -0.593 1.00 5.18 C ATOM 707 SG CYS A 48 -6.432 -2.466 -1.896 1.00 5.33 S ATOM 0 H CYS A 48 -4.961 -0.274 1.513 1.00 4.51 H new ATOM 0 HA CYS A 48 -7.449 -1.572 0.729 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -5.921 -0.372 -0.864 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -4.683 -1.568 -0.537 1.00 5.18 H new ATOM 0 HG CYS A 48 -7.577 -2.950 -1.516 1.00 5.33 H new ATOM 713 N LYS A 49 -6.961 -4.011 0.909 1.00 4.37 N ATOM 714 CA LYS A 49 -6.926 -5.431 1.318 1.00 4.60 C ATOM 715 C LYS A 49 -5.741 -6.151 0.652 1.00 5.45 C ATOM 716 O LYS A 49 -5.257 -7.176 1.138 1.00 5.91 O ATOM 717 CB LYS A 49 -8.265 -6.053 0.830 1.00 4.03 C ATOM 718 CG LYS A 49 -8.772 -7.354 1.525 1.00 4.13 C ATOM 719 CD LYS A 49 -7.915 -8.607 1.289 1.00 4.80 C ATOM 720 CE LYS A 49 -7.891 -9.036 -0.178 1.00 5.08 C ATOM 721 NZ LYS A 49 -7.114 -10.289 -0.376 1.00 5.64 N ATOM 0 H LYS A 49 -7.779 -3.786 0.343 1.00 4.37 H new ATOM 0 HA LYS A 49 -6.805 -5.529 2.397 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -9.042 -5.295 0.935 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -8.166 -6.262 -0.235 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -8.831 -7.172 2.598 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -9.786 -7.558 1.180 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -6.896 -8.414 1.624 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -8.300 -9.426 1.897 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -8.912 -9.182 -0.530 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -7.456 -8.240 -0.782 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -7.122 -10.547 -1.384 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -6.133 -10.142 -0.063 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -7.544 -11.055 0.180 1.00 5.64 H new ATOM 735 N VAL A 50 -5.293 -5.588 -0.463 1.00 5.76 N ATOM 736 CA VAL A 50 -4.224 -6.187 -1.282 1.00 6.62 C ATOM 737 C VAL A 50 -2.908 -6.303 -0.525 1.00 7.31 C ATOM 738 O VAL A 50 -2.124 -7.217 -0.764 1.00 7.94 O ATOM 739 CB VAL A 50 -3.991 -5.401 -2.597 1.00 6.99 C ATOM 740 CG1 VAL A 50 -5.278 -5.310 -3.390 1.00 6.73 C ATOM 741 CG2 VAL A 50 -3.430 -3.999 -2.339 1.00 7.56 C ATOM 0 H VAL A 50 -5.652 -4.707 -0.832 1.00 5.76 H new ATOM 0 HA VAL A 50 -4.571 -7.191 -1.527 1.00 6.62 H new ATOM 0 HB VAL A 50 -3.248 -5.950 -3.175 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -5.099 -4.755 -4.311 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -5.628 -6.313 -3.633 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -6.035 -4.796 -2.798 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -3.283 -3.485 -3.289 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -4.132 -3.434 -1.726 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -2.476 -4.079 -1.818 1.00 7.56 H new ATOM 751 N CYS A 51 -2.698 -5.390 0.393 1.00 7.22 N ATOM 752 CA CYS A 51 -1.481 -5.302 1.137 1.00 7.91 C ATOM 753 C CYS A 51 -1.649 -4.171 2.151 1.00 7.66 C ATOM 754 O CYS A 51 -2.459 -4.283 3.051 1.00 7.62 O ATOM 755 CB CYS A 51 -0.274 -5.058 0.176 1.00 8.65 C ATOM 756 SG CYS A 51 1.359 -5.024 0.949 1.00 9.28 S ATOM 0 H CYS A 51 -3.385 -4.679 0.642 1.00 7.22 H new ATOM 0 HA CYS A 51 -1.270 -6.233 1.664 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -0.278 -5.838 -0.585 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -0.431 -4.110 -0.338 1.00 8.65 H new ATOM 0 HG CYS A 51 2.265 -4.816 0.040 1.00 9.28 H new ATOM 762 N MET A 52 -0.939 -3.072 1.964 1.00 7.53 N ATOM 763 CA MET A 52 -1.062 -1.932 2.813 1.00 7.36 C ATOM 764 C MET A 52 -1.104 -0.639 2.012 1.00 7.19 C ATOM 765 O MET A 52 -0.173 0.169 2.059 1.00 7.51 O ATOM 766 CB MET A 52 0.050 -1.863 3.868 1.00 8.14 C ATOM 767 CG MET A 52 -0.025 -2.899 5.000 1.00 8.25 C ATOM 768 SD MET A 52 0.565 -4.567 4.567 1.00 9.18 S ATOM 769 CE MET A 52 2.309 -4.264 4.300 1.00 9.44 C ATOM 0 H MET A 52 -0.261 -2.959 1.210 1.00 7.53 H new ATOM 0 HA MET A 52 -2.010 -2.048 3.338 1.00 7.36 H new ATOM 0 HB2 MET A 52 1.009 -1.976 3.363 1.00 8.14 H new ATOM 0 HB3 MET A 52 0.039 -0.868 4.313 1.00 8.14 H new ATOM 0 HG2 MET A 52 0.558 -2.533 5.845 1.00 8.25 H new ATOM 0 HG3 MET A 52 -1.060 -2.973 5.335 1.00 8.25 H new ATOM 0 HE1 MET A 52 2.838 -5.215 4.238 1.00 9.44 H new ATOM 0 HE2 MET A 52 2.444 -3.712 3.370 1.00 9.44 H new ATOM 0 HE3 MET A 52 2.708 -3.680 5.129 1.00 9.44 H new ATOM 779 N GLN A 53 -2.139 -0.474 1.206 1.00 6.77 N ATOM 780 CA GLN A 53 -2.246 0.739 0.350 1.00 6.78 C ATOM 781 C GLN A 53 -3.297 1.639 0.923 1.00 5.99 C ATOM 782 O GLN A 53 -3.679 1.445 2.033 1.00 5.51 O ATOM 783 CB GLN A 53 -2.586 0.390 -1.103 1.00 7.00 C ATOM 784 CG GLN A 53 -1.687 -0.660 -1.720 1.00 7.73 C ATOM 785 CD GLN A 53 -0.190 -0.397 -1.481 1.00 8.54 C ATOM 786 OE1 GLN A 53 0.477 0.315 -2.220 1.00 9.11 O ATOM 787 NE2 GLN A 53 0.324 -1.027 -0.469 1.00 8.65 N ATOM 0 H GLN A 53 -2.910 -1.135 1.113 1.00 6.77 H new ATOM 0 HA GLN A 53 -1.278 1.241 0.339 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -3.617 0.040 -1.148 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -2.531 1.297 -1.704 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -1.947 -1.636 -1.311 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -1.874 -0.704 -2.793 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -0.268 -1.611 0.122 1.00 8.65 H new ATOM 0 HE22 GLN A 53 1.319 -0.938 -0.265 1.00 8.65 H new ATOM 796 N THR A 54 -3.779 2.621 0.193 1.00 5.92 N ATOM 797 CA THR A 54 -4.759 3.486 0.789 1.00 5.23 C ATOM 798 C THR A 54 -5.839 3.954 -0.213 1.00 5.04 C ATOM 799 O THR A 54 -5.602 4.032 -1.419 1.00 5.63 O ATOM 800 CB THR A 54 -4.089 4.709 1.515 1.00 5.45 C ATOM 801 OG1 THR A 54 -5.058 5.444 2.258 1.00 4.93 O ATOM 802 CG2 THR A 54 -3.458 5.648 0.524 1.00 5.93 C ATOM 0 H THR A 54 -3.520 2.831 -0.771 1.00 5.92 H new ATOM 0 HA THR A 54 -5.272 2.887 1.542 1.00 5.23 H new ATOM 0 HB THR A 54 -3.326 4.306 2.181 1.00 5.45 H new ATOM 0 HG1 THR A 54 -5.658 4.821 2.719 1.00 4.93 H new ATOM 0 HG21 THR A 54 -3.002 6.484 1.054 1.00 5.93 H new ATOM 0 HG22 THR A 54 -2.693 5.118 -0.043 1.00 5.93 H new ATOM 0 HG23 THR A 54 -4.221 6.023 -0.158 1.00 5.93 H new ATOM 810 N PHE A 55 -7.008 4.226 0.320 1.00 4.34 N ATOM 811 CA PHE A 55 -8.141 4.765 -0.399 1.00 4.27 C ATOM 812 C PHE A 55 -8.540 6.040 0.295 1.00 3.93 C ATOM 813 O PHE A 55 -7.976 6.362 1.342 1.00 3.54 O ATOM 814 CB PHE A 55 -9.338 3.807 -0.423 1.00 3.91 C ATOM 815 CG PHE A 55 -9.146 2.586 -1.247 1.00 4.29 C ATOM 816 CD1 PHE A 55 -8.595 1.452 -0.682 1.00 4.24 C ATOM 817 CD2 PHE A 55 -9.486 2.567 -2.595 1.00 4.83 C ATOM 818 CE1 PHE A 55 -8.390 0.314 -1.431 1.00 4.63 C ATOM 819 CE2 PHE A 55 -9.286 1.427 -3.347 1.00 5.27 C ATOM 820 CZ PHE A 55 -8.846 0.315 -2.808 1.00 5.13 C ATOM 0 H PHE A 55 -7.204 4.071 1.309 1.00 4.34 H new ATOM 0 HA PHE A 55 -7.852 4.931 -1.437 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -9.564 3.505 0.600 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -10.209 4.346 -0.796 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -8.321 1.458 0.363 1.00 4.24 H new ATOM 0 HD2 PHE A 55 -9.908 3.448 -3.056 1.00 4.83 H new ATOM 0 HE1 PHE A 55 -7.905 -0.552 -1.006 1.00 4.63 H new ATOM 0 HE2 PHE A 55 -9.497 1.451 -4.406 1.00 5.27 H new ATOM 0 HZ PHE A 55 -8.823 -0.596 -3.387 1.00 5.13 H new ATOM 830 N ILE A 56 -9.484 6.761 -0.253 1.00 4.24 N ATOM 831 CA ILE A 56 -9.906 8.005 0.338 1.00 4.10 C ATOM 832 C ILE A 56 -11.186 7.802 1.114 1.00 3.68 C ATOM 833 O ILE A 56 -12.047 7.027 0.703 1.00 3.75 O ATOM 834 CB ILE A 56 -10.103 9.120 -0.737 1.00 4.78 C ATOM 835 CG1 ILE A 56 -10.386 10.496 -0.103 1.00 4.73 C ATOM 836 CG2 ILE A 56 -11.190 8.743 -1.766 1.00 5.23 C ATOM 837 CD1 ILE A 56 -9.247 11.027 0.776 1.00 4.53 C ATOM 0 H ILE A 56 -9.976 6.507 -1.110 1.00 4.24 H new ATOM 0 HA ILE A 56 -9.118 8.334 1.016 1.00 4.10 H new ATOM 0 HB ILE A 56 -9.158 9.201 -1.274 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -10.584 11.216 -0.897 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -11.293 10.427 0.498 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -11.295 9.546 -2.495 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -10.904 7.824 -2.277 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -12.140 8.593 -1.253 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -9.525 11.999 1.184 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -9.063 10.330 1.593 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -8.343 11.131 0.176 1.00 4.53 H new ATOM 849 N CYS A 57 -11.309 8.465 2.223 1.00 3.44 N ATOM 850 CA CYS A 57 -12.488 8.350 2.997 1.00 3.38 C ATOM 851 C CYS A 57 -13.517 9.345 2.492 1.00 3.93 C ATOM 852 O CYS A 57 -13.643 10.455 3.003 1.00 4.21 O ATOM 853 CB CYS A 57 -12.215 8.516 4.503 1.00 3.28 C ATOM 854 SG CYS A 57 -13.649 8.200 5.552 1.00 4.03 S ATOM 0 H CYS A 57 -10.600 9.091 2.606 1.00 3.44 H new ATOM 0 HA CYS A 57 -12.885 7.342 2.879 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -11.411 7.839 4.792 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -11.860 9.530 4.687 1.00 3.28 H new ATOM 0 HG CYS A 57 -14.643 8.942 5.163 1.00 4.03 H new ATOM 860 N THR A 58 -14.146 8.985 1.400 1.00 4.31 N ATOM 861 CA THR A 58 -15.228 9.776 0.850 1.00 5.03 C ATOM 862 C THR A 58 -16.506 9.639 1.704 1.00 5.13 C ATOM 863 O THR A 58 -17.468 10.415 1.545 1.00 5.79 O ATOM 864 CB THR A 58 -15.514 9.402 -0.636 1.00 5.61 C ATOM 865 OG1 THR A 58 -16.554 10.231 -1.168 1.00 6.01 O ATOM 866 CG2 THR A 58 -15.914 7.939 -0.771 1.00 5.89 C ATOM 0 H THR A 58 -13.927 8.143 0.868 1.00 4.31 H new ATOM 0 HA THR A 58 -14.912 10.819 0.874 1.00 5.03 H new ATOM 0 HB THR A 58 -14.595 9.564 -1.199 1.00 5.61 H new ATOM 0 HG1 THR A 58 -17.086 10.600 -0.433 1.00 6.01 H new ATOM 0 HG21 THR A 58 -16.107 7.710 -1.819 1.00 5.89 H new ATOM 0 HG22 THR A 58 -15.107 7.306 -0.403 1.00 5.89 H new ATOM 0 HG23 THR A 58 -16.815 7.753 -0.187 1.00 5.89 H new ATOM 874 N THR A 59 -16.511 8.663 2.602 1.00 4.66 N ATOM 875 CA THR A 59 -17.641 8.451 3.483 1.00 4.98 C ATOM 876 C THR A 59 -17.143 7.998 4.870 1.00 4.60 C ATOM 877 O THR A 59 -16.873 8.840 5.714 1.00 4.34 O ATOM 878 CB THR A 59 -18.687 7.455 2.900 1.00 5.47 C ATOM 879 OG1 THR A 59 -19.058 7.879 1.573 1.00 6.19 O ATOM 880 CG2 THR A 59 -19.949 7.419 3.769 1.00 5.90 C ATOM 0 H THR A 59 -15.742 8.007 2.736 1.00 4.66 H new ATOM 0 HA THR A 59 -18.163 9.403 3.583 1.00 4.98 H new ATOM 0 HB THR A 59 -18.240 6.461 2.877 1.00 5.47 H new ATOM 0 HG1 THR A 59 -19.715 7.254 1.202 1.00 6.19 H new ATOM 0 HG21 THR A 59 -20.665 6.717 3.342 1.00 5.90 H new ATOM 0 HG22 THR A 59 -19.687 7.101 4.778 1.00 5.90 H new ATOM 0 HG23 THR A 59 -20.394 8.413 3.806 1.00 5.90 H new ATOM 888 N SER A 60 -16.989 6.668 5.087 1.00 4.93 N ATOM 889 CA SER A 60 -16.437 6.159 6.359 1.00 5.08 C ATOM 890 C SER A 60 -16.187 4.639 6.337 1.00 4.91 C ATOM 891 O SER A 60 -15.826 4.055 7.363 1.00 5.44 O ATOM 892 CB SER A 60 -17.412 6.450 7.479 1.00 5.82 C ATOM 893 OG SER A 60 -18.695 5.872 7.194 1.00 6.47 O ATOM 0 H SER A 60 -17.235 5.945 4.411 1.00 4.93 H new ATOM 0 HA SER A 60 -15.481 6.661 6.510 1.00 5.08 H new ATOM 0 HB2 SER A 60 -17.027 6.050 8.417 1.00 5.82 H new ATOM 0 HB3 SER A 60 -17.513 7.527 7.610 1.00 5.82 H new ATOM 0 HG SER A 60 -19.313 6.068 7.929 1.00 6.47 H new ATOM 899 N GLU A 61 -16.393 4.009 5.173 1.00 4.39 N ATOM 900 CA GLU A 61 -16.364 2.520 5.014 1.00 4.24 C ATOM 901 C GLU A 61 -17.557 1.854 5.750 1.00 4.81 C ATOM 902 O GLU A 61 -18.213 0.993 5.210 1.00 4.86 O ATOM 903 CB GLU A 61 -15.046 1.859 5.484 1.00 4.06 C ATOM 904 CG GLU A 61 -15.108 0.330 5.397 1.00 4.21 C ATOM 905 CD GLU A 61 -13.910 -0.388 5.965 1.00 4.27 C ATOM 906 OE1 GLU A 61 -13.630 -0.208 7.145 1.00 4.34 O ATOM 907 OE2 GLU A 61 -13.333 -1.218 5.270 1.00 4.60 O ATOM 0 H GLU A 61 -16.586 4.505 4.303 1.00 4.39 H new ATOM 0 HA GLU A 61 -16.441 2.352 3.940 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -14.220 2.224 4.874 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -14.838 2.156 6.512 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -16.001 -0.013 5.920 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -15.222 0.045 4.351 1.00 4.21 H new ATOM 914 N VAL A 62 -17.825 2.261 6.972 1.00 5.34 N ATOM 915 CA VAL A 62 -18.894 1.695 7.760 1.00 6.05 C ATOM 916 C VAL A 62 -20.250 1.798 7.064 1.00 6.40 C ATOM 917 O VAL A 62 -21.010 0.836 7.057 1.00 6.81 O ATOM 918 CB VAL A 62 -18.933 2.298 9.175 1.00 6.66 C ATOM 919 CG1 VAL A 62 -20.079 1.733 9.974 1.00 7.23 C ATOM 920 CG2 VAL A 62 -17.622 2.004 9.883 1.00 7.09 C ATOM 0 H VAL A 62 -17.304 2.998 7.448 1.00 5.34 H new ATOM 0 HA VAL A 62 -18.679 0.631 7.862 1.00 6.05 H new ATOM 0 HB VAL A 62 -19.077 3.375 9.089 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -20.082 2.177 10.970 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -21.019 1.961 9.472 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -19.965 0.652 10.059 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -17.647 2.430 10.886 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -17.479 0.926 9.950 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -16.798 2.445 9.322 1.00 7.09 H new ATOM 930 N LYS A 63 -20.502 2.925 6.418 1.00 6.35 N ATOM 931 CA LYS A 63 -21.758 3.136 5.701 1.00 6.86 C ATOM 932 C LYS A 63 -21.877 2.076 4.561 1.00 6.61 C ATOM 933 O LYS A 63 -22.949 1.519 4.284 1.00 7.11 O ATOM 934 CB LYS A 63 -21.773 4.580 5.122 1.00 7.01 C ATOM 935 CG LYS A 63 -23.171 5.161 4.851 1.00 7.83 C ATOM 936 CD LYS A 63 -23.928 4.417 3.760 1.00 8.08 C ATOM 937 CE LYS A 63 -25.354 4.928 3.632 1.00 8.93 C ATOM 938 NZ LYS A 63 -26.105 4.227 2.561 1.00 9.36 N ATOM 0 H LYS A 63 -19.855 3.712 6.373 1.00 6.35 H new ATOM 0 HA LYS A 63 -22.608 3.021 6.373 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -21.252 5.239 5.817 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -21.207 4.587 4.190 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -23.754 5.134 5.772 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -23.073 6.209 4.567 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -23.410 4.536 2.809 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -23.940 3.351 3.985 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -25.872 4.797 4.582 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -25.338 5.997 3.422 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -27.072 4.607 2.509 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -25.626 4.372 1.649 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -26.144 3.210 2.773 1.00 9.36 H new ATOM 952 N CYS A 64 -20.762 1.779 3.940 1.00 5.90 N ATOM 953 CA CYS A 64 -20.760 0.804 2.868 1.00 5.63 C ATOM 954 C CYS A 64 -20.720 -0.605 3.441 1.00 5.60 C ATOM 955 O CYS A 64 -21.081 -1.547 2.783 1.00 5.71 O ATOM 956 CB CYS A 64 -19.641 1.048 1.832 1.00 4.97 C ATOM 957 SG CYS A 64 -17.947 0.934 2.440 1.00 4.95 S ATOM 0 H CYS A 64 -19.853 2.190 4.152 1.00 5.90 H new ATOM 0 HA CYS A 64 -21.691 0.922 2.314 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -19.762 0.329 1.022 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -19.784 2.039 1.402 1.00 4.97 H new ATOM 0 HG CYS A 64 -17.960 0.678 3.715 1.00 4.95 H new ATOM 963 N ARG A 65 -20.300 -0.726 4.698 1.00 5.62 N ATOM 964 CA ARG A 65 -20.321 -2.016 5.378 1.00 5.84 C ATOM 965 C ARG A 65 -21.757 -2.464 5.525 1.00 6.60 C ATOM 966 O ARG A 65 -22.074 -3.633 5.319 1.00 6.69 O ATOM 967 CB ARG A 65 -19.646 -1.986 6.772 1.00 5.99 C ATOM 968 CG ARG A 65 -18.144 -1.699 6.783 1.00 5.98 C ATOM 969 CD ARG A 65 -17.591 -1.769 8.206 1.00 6.32 C ATOM 970 NE ARG A 65 -16.157 -1.440 8.305 1.00 6.70 N ATOM 971 CZ ARG A 65 -15.399 -1.668 9.400 1.00 7.13 C ATOM 972 NH1 ARG A 65 -15.910 -2.260 10.459 1.00 7.25 N ATOM 973 NH2 ARG A 65 -14.138 -1.310 9.420 1.00 7.69 N ATOM 0 H ARG A 65 -19.944 0.047 5.261 1.00 5.62 H new ATOM 0 HA ARG A 65 -19.747 -2.714 4.768 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -20.145 -1.230 7.379 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -19.816 -2.947 7.257 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -17.626 -2.420 6.150 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -17.954 -0.712 6.362 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -18.156 -1.085 8.839 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -17.752 -2.773 8.599 1.00 6.32 H new ATOM 0 HE ARG A 65 -15.708 -1.013 7.495 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -16.887 -2.552 10.458 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -15.328 -2.427 11.280 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -13.724 -0.856 8.606 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -13.571 -1.485 10.250 1.00 7.69 H new ATOM 987 N GLU A 66 -22.626 -1.498 5.837 1.00 7.20 N ATOM 988 CA GLU A 66 -24.050 -1.737 6.011 1.00 8.03 C ATOM 989 C GLU A 66 -24.613 -2.284 4.722 1.00 8.03 C ATOM 990 O GLU A 66 -25.320 -3.309 4.695 1.00 8.42 O ATOM 991 CB GLU A 66 -24.775 -0.425 6.334 1.00 8.67 C ATOM 992 CG GLU A 66 -24.121 0.427 7.401 1.00 8.45 C ATOM 993 CD GLU A 66 -24.945 1.651 7.742 1.00 9.17 C ATOM 994 OE1 GLU A 66 -24.897 2.633 6.973 1.00 9.24 O ATOM 995 OE2 GLU A 66 -25.661 1.627 8.774 1.00 9.78 O ATOM 0 H GLU A 66 -22.353 -0.525 5.975 1.00 7.20 H new ATOM 0 HA GLU A 66 -24.193 -2.442 6.830 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -24.853 0.163 5.420 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -25.791 -0.659 6.651 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -23.973 -0.171 8.300 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -23.134 0.739 7.060 1.00 8.45 H new ATOM 1002 N HIS A 67 -24.269 -1.630 3.647 1.00 7.64 N ATOM 1003 CA HIS A 67 -24.771 -2.021 2.345 1.00 7.74 C ATOM 1004 C HIS A 67 -24.076 -3.306 1.838 1.00 7.19 C ATOM 1005 O HIS A 67 -24.613 -4.014 0.998 1.00 7.42 O ATOM 1006 CB HIS A 67 -24.659 -0.866 1.324 1.00 7.65 C ATOM 1007 CG HIS A 67 -25.234 -1.190 -0.035 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -26.520 -0.874 -0.403 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -24.687 -1.815 -1.096 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -26.738 -1.302 -1.641 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -25.631 -1.871 -2.080 1.00 8.28 N ATOM 0 H HIS A 67 -23.644 -0.824 3.639 1.00 7.64 H new ATOM 0 HA HIS A 67 -25.831 -2.248 2.455 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -25.170 0.010 1.724 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -23.609 -0.597 1.208 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -23.681 -2.203 -1.157 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -27.661 -1.202 -2.193 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -25.502 -2.285 -3.003 1.00 8.28 H new ATOM 1020 N ALA A 68 -22.907 -3.599 2.345 1.00 6.53 N ATOM 1021 CA ALA A 68 -22.226 -4.802 1.936 1.00 6.01 C ATOM 1022 C ALA A 68 -22.884 -5.980 2.573 1.00 6.43 C ATOM 1023 O ALA A 68 -23.127 -6.974 1.917 1.00 6.43 O ATOM 1024 CB ALA A 68 -20.760 -4.761 2.256 1.00 5.28 C ATOM 0 H ALA A 68 -22.411 -3.031 3.032 1.00 6.53 H new ATOM 0 HA ALA A 68 -22.300 -4.887 0.852 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -20.290 -5.689 1.929 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -20.298 -3.919 1.740 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -20.625 -4.645 3.331 1.00 5.28 H new ATOM 1030 N GLU A 69 -23.225 -5.835 3.850 1.00 6.88 N ATOM 1031 CA GLU A 69 -23.940 -6.870 4.612 1.00 7.44 C ATOM 1032 C GLU A 69 -25.339 -7.074 4.057 1.00 8.10 C ATOM 1033 O GLU A 69 -26.037 -8.040 4.387 1.00 8.50 O ATOM 1034 CB GLU A 69 -23.997 -6.496 6.086 1.00 7.93 C ATOM 1035 CG GLU A 69 -22.648 -6.511 6.773 1.00 7.64 C ATOM 1036 CD GLU A 69 -22.030 -7.905 6.830 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -21.653 -8.458 5.761 1.00 7.77 O ATOM 1038 OE2 GLU A 69 -21.950 -8.462 7.921 1.00 7.78 O ATOM 0 H GLU A 69 -23.016 -4.997 4.392 1.00 6.88 H new ATOM 0 HA GLU A 69 -23.396 -7.809 4.514 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -24.432 -5.501 6.182 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -24.664 -7.187 6.601 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -21.970 -5.839 6.247 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -22.757 -6.125 7.786 1.00 7.64 H new ATOM 1045 N ALA A 70 -25.751 -6.144 3.237 1.00 8.29 N ATOM 1046 CA ALA A 70 -26.996 -6.224 2.531 1.00 8.98 C ATOM 1047 C ALA A 70 -26.896 -7.201 1.355 1.00 8.74 C ATOM 1048 O ALA A 70 -27.921 -7.655 0.848 1.00 9.31 O ATOM 1049 CB ALA A 70 -27.387 -4.848 2.023 1.00 9.41 C ATOM 0 H ALA A 70 -25.220 -5.296 3.040 1.00 8.29 H new ATOM 0 HA ALA A 70 -27.759 -6.590 3.219 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -28.334 -4.914 1.487 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -27.494 -4.166 2.866 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -26.614 -4.475 1.350 1.00 9.41 H new ATOM 1055 N LYS A 71 -25.655 -7.514 0.904 1.00 7.94 N ATOM 1056 CA LYS A 71 -25.438 -8.394 -0.258 1.00 7.72 C ATOM 1057 C LYS A 71 -24.166 -9.248 -0.101 1.00 7.00 C ATOM 1058 O LYS A 71 -24.219 -10.370 0.352 1.00 7.10 O ATOM 1059 CB LYS A 71 -25.319 -7.561 -1.573 1.00 7.70 C ATOM 1060 CG LYS A 71 -26.553 -6.746 -1.942 1.00 8.55 C ATOM 1061 CD LYS A 71 -27.744 -7.663 -2.235 1.00 9.28 C ATOM 1062 CE LYS A 71 -29.018 -6.895 -2.537 1.00 10.04 C ATOM 1063 NZ LYS A 71 -29.466 -6.068 -1.390 1.00 10.32 N ATOM 0 H LYS A 71 -24.795 -7.168 1.330 1.00 7.94 H new ATOM 0 HA LYS A 71 -26.303 -9.055 -0.313 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -24.471 -6.883 -1.478 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -25.094 -8.241 -2.395 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -26.803 -6.067 -1.127 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -26.339 -6.130 -2.815 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -27.503 -8.305 -3.082 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -27.913 -8.316 -1.379 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -28.855 -6.253 -3.403 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -29.807 -7.597 -2.805 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -30.504 -6.093 -1.329 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -29.058 -6.444 -0.510 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -29.150 -5.086 -1.526 1.00 10.32 H new ATOM 1077 N HIS A 72 -23.030 -8.629 -0.445 1.00 6.33 N ATOM 1078 CA HIS A 72 -21.678 -9.243 -0.535 1.00 5.62 C ATOM 1079 C HIS A 72 -21.626 -10.689 -1.058 1.00 5.65 C ATOM 1080 O HIS A 72 -21.341 -11.618 -0.310 1.00 5.60 O ATOM 1081 CB HIS A 72 -20.730 -9.003 0.688 1.00 5.47 C ATOM 1082 CG HIS A 72 -21.078 -9.693 1.993 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -20.236 -10.598 2.591 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -22.106 -9.534 2.850 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -20.726 -10.955 3.752 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -21.860 -10.321 3.940 1.00 7.47 N ATOM 0 H HIS A 72 -23.016 -7.637 -0.682 1.00 6.33 H new ATOM 0 HA HIS A 72 -21.247 -8.645 -1.338 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -19.726 -9.315 0.401 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -20.689 -7.930 0.876 1.00 5.47 H new ATOM 0 HD2 HIS A 72 -22.968 -8.900 2.702 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -20.273 -11.654 4.440 1.00 7.21 H new ATOM 0 HE2 HIS A 72 -22.458 -10.402 4.762 1.00 7.47 H new ATOM 1095 N PRO A 73 -21.960 -10.905 -2.340 1.00 5.90 N ATOM 1096 CA PRO A 73 -21.830 -12.218 -2.944 1.00 6.06 C ATOM 1097 C PRO A 73 -20.376 -12.595 -3.127 1.00 5.49 C ATOM 1098 O PRO A 73 -19.890 -13.570 -2.554 1.00 5.49 O ATOM 1099 CB PRO A 73 -22.542 -12.093 -4.305 1.00 6.60 C ATOM 1100 CG PRO A 73 -23.289 -10.798 -4.249 1.00 6.81 C ATOM 1101 CD PRO A 73 -22.562 -9.935 -3.256 1.00 6.21 C ATOM 0 HA PRO A 73 -22.264 -13.000 -2.320 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -21.824 -12.097 -5.125 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -23.220 -12.930 -4.471 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -23.318 -10.323 -5.230 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -24.323 -10.958 -3.942 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -21.806 -9.316 -3.739 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -23.242 -9.260 -2.736 1.00 6.21 H new ATOM 1109 N LYS A 74 -19.690 -11.818 -3.909 1.00 5.12 N ATOM 1110 CA LYS A 74 -18.310 -12.028 -4.159 1.00 4.75 C ATOM 1111 C LYS A 74 -17.698 -10.741 -4.634 1.00 4.46 C ATOM 1112 O LYS A 74 -18.164 -10.133 -5.599 1.00 4.75 O ATOM 1113 CB LYS A 74 -18.088 -13.199 -5.168 1.00 5.23 C ATOM 1114 CG LYS A 74 -18.763 -13.039 -6.531 1.00 5.74 C ATOM 1115 CD LYS A 74 -18.624 -14.307 -7.368 1.00 6.36 C ATOM 1116 CE LYS A 74 -19.294 -14.160 -8.728 1.00 6.91 C ATOM 1117 NZ LYS A 74 -18.611 -13.176 -9.606 1.00 7.32 N ATOM 0 H LYS A 74 -20.085 -11.012 -4.394 1.00 5.12 H new ATOM 0 HA LYS A 74 -17.813 -12.327 -3.236 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -17.016 -13.319 -5.326 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -18.448 -14.121 -4.711 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -19.819 -12.806 -6.392 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -18.318 -12.198 -7.063 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -17.568 -14.538 -7.506 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -19.067 -15.147 -6.833 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -19.313 -15.130 -9.224 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -20.330 -13.854 -8.586 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -19.308 -12.499 -9.977 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -17.889 -12.665 -9.059 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -18.156 -13.674 -10.398 1.00 7.32 H new ATOM 1131 N ALA A 75 -16.738 -10.274 -3.899 1.00 4.19 N ATOM 1132 CA ALA A 75 -15.971 -9.113 -4.325 1.00 4.02 C ATOM 1133 C ALA A 75 -14.980 -9.575 -5.394 1.00 4.43 C ATOM 1134 O ALA A 75 -14.120 -10.398 -5.128 1.00 4.52 O ATOM 1135 CB ALA A 75 -15.279 -8.426 -3.144 1.00 3.36 C ATOM 0 H ALA A 75 -16.456 -10.667 -3.001 1.00 4.19 H new ATOM 0 HA ALA A 75 -16.635 -8.358 -4.748 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -14.717 -7.564 -3.503 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -16.029 -8.096 -2.425 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -14.598 -9.128 -2.662 1.00 3.36 H new ATOM 1141 N ASP A 76 -15.145 -9.071 -6.603 1.00 5.01 N ATOM 1142 CA ASP A 76 -14.367 -9.534 -7.759 1.00 5.63 C ATOM 1143 C ASP A 76 -13.166 -8.654 -8.002 1.00 5.81 C ATOM 1144 O ASP A 76 -12.104 -8.904 -7.500 1.00 5.63 O ATOM 1145 CB ASP A 76 -15.232 -9.553 -9.026 1.00 6.39 C ATOM 1146 CG ASP A 76 -16.502 -10.355 -8.889 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -17.527 -9.775 -8.469 1.00 6.82 O ATOM 1148 OD2 ASP A 76 -16.503 -11.554 -9.200 1.00 6.80 O ATOM 0 H ASP A 76 -15.815 -8.334 -6.821 1.00 5.01 H new ATOM 0 HA ASP A 76 -14.028 -10.545 -7.531 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -15.489 -8.528 -9.294 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -14.644 -9.960 -9.849 1.00 6.39 H new ATOM 1153 N VAL A 77 -13.365 -7.581 -8.768 1.00 6.30 N ATOM 1154 CA VAL A 77 -12.311 -6.617 -9.021 1.00 6.58 C ATOM 1155 C VAL A 77 -12.278 -5.625 -7.886 1.00 5.93 C ATOM 1156 O VAL A 77 -11.328 -4.888 -7.698 1.00 6.00 O ATOM 1157 CB VAL A 77 -12.501 -5.874 -10.378 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -12.413 -6.850 -11.537 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -13.821 -5.136 -10.419 1.00 7.55 C ATOM 0 H VAL A 77 -14.252 -7.363 -9.222 1.00 6.30 H new ATOM 0 HA VAL A 77 -11.365 -7.155 -9.086 1.00 6.58 H new ATOM 0 HB VAL A 77 -11.699 -5.142 -10.471 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -12.548 -6.313 -12.476 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -11.436 -7.333 -11.533 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -13.192 -7.606 -11.436 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -13.924 -4.628 -11.378 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -14.639 -5.846 -10.295 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -13.852 -4.402 -9.614 1.00 7.55 H new ATOM 1169 N VAL A 78 -13.343 -5.638 -7.114 1.00 5.38 N ATOM 1170 CA VAL A 78 -13.466 -4.812 -5.955 1.00 4.74 C ATOM 1171 C VAL A 78 -13.034 -5.596 -4.737 1.00 4.00 C ATOM 1172 O VAL A 78 -13.223 -5.166 -3.629 1.00 3.42 O ATOM 1173 CB VAL A 78 -14.915 -4.282 -5.753 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -15.353 -3.431 -6.938 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -15.889 -5.417 -5.500 1.00 4.70 C ATOM 0 H VAL A 78 -14.153 -6.234 -7.285 1.00 5.38 H new ATOM 0 HA VAL A 78 -12.823 -3.943 -6.098 1.00 4.74 H new ATOM 0 HB VAL A 78 -14.917 -3.648 -4.867 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -16.369 -3.073 -6.773 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -14.680 -2.580 -7.043 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -15.323 -4.031 -7.848 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -16.892 -5.012 -5.363 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -15.885 -6.097 -6.352 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -15.591 -5.959 -4.602 1.00 4.70 H new ATOM 1185 N ALA A 79 -12.411 -6.761 -4.965 1.00 4.18 N ATOM 1186 CA ALA A 79 -11.883 -7.602 -3.865 1.00 3.76 C ATOM 1187 C ALA A 79 -10.733 -6.901 -3.115 1.00 3.69 C ATOM 1188 O ALA A 79 -10.235 -7.383 -2.082 1.00 3.56 O ATOM 1189 CB ALA A 79 -11.442 -8.946 -4.407 1.00 4.24 C ATOM 0 H ALA A 79 -12.257 -7.147 -5.896 1.00 4.18 H new ATOM 0 HA ALA A 79 -12.684 -7.761 -3.143 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -11.055 -9.558 -3.592 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -12.292 -9.450 -4.867 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -10.661 -8.799 -5.153 1.00 4.24 H new ATOM 1195 N CYS A 80 -10.329 -5.778 -3.644 1.00 4.00 N ATOM 1196 CA CYS A 80 -9.332 -4.927 -3.053 1.00 4.07 C ATOM 1197 C CYS A 80 -9.944 -4.148 -1.888 1.00 3.33 C ATOM 1198 O CYS A 80 -9.227 -3.601 -1.022 1.00 3.38 O ATOM 1199 CB CYS A 80 -8.827 -3.987 -4.127 1.00 4.73 C ATOM 1200 SG CYS A 80 -10.129 -3.041 -4.961 1.00 5.60 S ATOM 0 H CYS A 80 -10.696 -5.419 -4.525 1.00 4.00 H new ATOM 0 HA CYS A 80 -8.502 -5.515 -2.661 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -8.118 -3.291 -3.680 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -8.280 -4.565 -4.872 1.00 4.73 H new ATOM 0 HG CYS A 80 -10.590 -3.728 -5.964 1.00 5.60 H new ATOM 1206 N PHE A 81 -11.263 -4.107 -1.880 1.00 2.86 N ATOM 1207 CA PHE A 81 -12.039 -3.456 -0.841 1.00 2.27 C ATOM 1208 C PHE A 81 -13.483 -4.022 -0.948 1.00 2.17 C ATOM 1209 O PHE A 81 -14.360 -3.417 -1.569 1.00 2.52 O ATOM 1210 CB PHE A 81 -12.036 -1.937 -1.073 1.00 2.41 C ATOM 1211 CG PHE A 81 -12.388 -1.074 0.115 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -13.603 -1.255 0.738 1.00 3.50 C ATOM 1213 CD2 PHE A 81 -11.530 -0.110 0.608 1.00 3.67 C ATOM 1214 CE1 PHE A 81 -13.957 -0.505 1.822 1.00 4.57 C ATOM 1215 CE2 PHE A 81 -11.883 0.647 1.699 1.00 4.68 C ATOM 1216 CZ PHE A 81 -12.967 0.559 2.266 1.00 5.13 C ATOM 0 H PHE A 81 -11.836 -4.533 -2.609 1.00 2.86 H new ATOM 0 HA PHE A 81 -11.624 -3.642 0.150 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -11.045 -1.647 -1.424 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -12.737 -1.713 -1.877 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -14.286 -2.002 0.363 1.00 3.50 H new ATOM 0 HD2 PHE A 81 -10.574 0.050 0.132 1.00 3.67 H new ATOM 0 HE1 PHE A 81 -14.893 -0.660 2.338 1.00 4.57 H new ATOM 0 HE2 PHE A 81 -11.166 1.360 2.079 1.00 4.68 H new ATOM 0 HZ PHE A 81 -13.216 1.232 3.074 1.00 5.13 H new ATOM 1226 N PRO A 82 -13.716 -5.234 -0.393 1.00 2.09 N ATOM 1227 CA PRO A 82 -14.990 -6.001 -0.550 1.00 2.39 C ATOM 1228 C PRO A 82 -16.229 -5.341 0.021 1.00 2.74 C ATOM 1229 O PRO A 82 -17.341 -5.847 -0.155 1.00 3.27 O ATOM 1230 CB PRO A 82 -14.708 -7.328 0.180 1.00 2.47 C ATOM 1231 CG PRO A 82 -13.224 -7.412 0.240 1.00 2.41 C ATOM 1232 CD PRO A 82 -12.747 -6.000 0.406 1.00 2.19 C ATOM 0 HA PRO A 82 -15.231 -6.097 -1.609 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -15.146 -7.333 1.178 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -15.132 -8.175 -0.359 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -12.900 -8.036 1.073 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -12.820 -7.858 -0.668 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -12.751 -5.692 1.451 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -11.729 -5.871 0.040 1.00 2.19 H new ATOM 1240 N HIS A 83 -16.069 -4.224 0.654 1.00 2.68 N ATOM 1241 CA HIS A 83 -17.209 -3.544 1.235 1.00 3.26 C ATOM 1242 C HIS A 83 -17.879 -2.680 0.167 1.00 3.66 C ATOM 1243 O HIS A 83 -18.930 -2.108 0.393 1.00 4.25 O ATOM 1244 CB HIS A 83 -16.798 -2.659 2.416 1.00 3.25 C ATOM 1245 CG HIS A 83 -16.033 -3.345 3.522 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -16.631 -4.022 4.570 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -14.699 -3.413 3.751 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -15.690 -4.464 5.392 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -14.515 -4.106 4.915 1.00 4.19 N ATOM 0 H HIS A 83 -15.172 -3.756 0.788 1.00 2.68 H new ATOM 0 HA HIS A 83 -17.901 -4.300 1.604 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -16.190 -1.839 2.035 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -17.698 -2.217 2.844 1.00 3.25 H new ATOM 0 HD2 HIS A 83 -13.922 -2.996 3.127 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -15.858 -5.024 6.300 1.00 4.24 H new ATOM 0 HE2 HIS A 83 -13.613 -4.313 5.345 1.00 4.19 H new ATOM 1258 N LEU A 84 -17.255 -2.605 -1.004 1.00 3.56 N ATOM 1259 CA LEU A 84 -17.726 -1.733 -2.066 1.00 4.20 C ATOM 1260 C LEU A 84 -18.394 -2.516 -3.206 1.00 4.81 C ATOM 1261 O LEU A 84 -18.626 -1.958 -4.276 1.00 5.47 O ATOM 1262 CB LEU A 84 -16.554 -0.928 -2.630 1.00 4.05 C ATOM 1263 CG LEU A 84 -15.681 -0.186 -1.615 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -14.604 0.619 -2.335 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -16.504 0.713 -0.671 1.00 3.49 C ATOM 0 H LEU A 84 -16.419 -3.141 -1.239 1.00 3.56 H new ATOM 0 HA LEU A 84 -18.473 -1.068 -1.633 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -15.916 -1.606 -3.197 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -16.950 -0.198 -3.336 1.00 4.05 H new ATOM 0 HG LEU A 84 -15.203 -0.938 -0.987 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -13.990 1.142 -1.602 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -13.977 -0.054 -2.920 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -15.075 1.345 -2.998 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -15.835 1.215 0.028 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -17.043 1.458 -1.256 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -17.216 0.102 -0.116 1.00 3.49 H new