USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 322 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 111:sc= 1.34 USER MOD Single : A 47 GLN : amide:sc= -1.08 X(o=-1.1,f=-0.9) USER MOD Single : A 48 CYS SG : rot -170:sc= -6.15! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 158:sc= -0.222 (180deg=-0.855) USER MOD Single : A 53 GLN : amide:sc= -1.61 K(o=-1.6,f=-0.086) USER MOD Single : A 54 THR OG1 : rot 39:sc= 0.179 USER MOD Single : A 57 CYS SG : rot 34:sc= 0.467 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.027 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot 180:sc= 0.516 USER MOD Single : A 63 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0342) USER MOD Single : A 64 CYS SG : rot 12:sc= -6.61! USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 LYS NZ :NH3+ -137:sc= 0.084 (180deg=-0.122) USER MOD Single : A 72 HIS : no HE2:sc= -1.44 K(o=-1.4,f=-0.32) USER MOD Single : A 74 LYS NZ :NH3+ -172:sc=-0.00678 (180deg=-0.0824) USER MOD Single : A 80 CYS SG : rot 180:sc= 0 USER MOD Single : A 83 HIS : no HD1:sc= -0.0792 X(o=-0.079,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -2.417 2.353 6.483 1.00 5.27 N ATOM 639 CA MET A 44 -3.256 1.171 6.695 1.00 5.14 C ATOM 640 C MET A 44 -4.712 1.547 6.463 1.00 4.41 C ATOM 641 O MET A 44 -5.460 1.840 7.389 1.00 4.57 O ATOM 642 CB MET A 44 -3.059 0.503 8.077 1.00 5.83 C ATOM 643 CG MET A 44 -1.641 0.010 8.370 1.00 6.40 C ATOM 644 SD MET A 44 -1.491 -0.761 9.999 1.00 6.97 S ATOM 645 CE MET A 44 0.246 -1.197 10.017 1.00 7.62 C ATOM 0 HA MET A 44 -2.945 0.416 5.973 1.00 5.14 H new ATOM 0 HB2 MET A 44 -3.345 1.216 8.850 1.00 5.83 H new ATOM 0 HB3 MET A 44 -3.743 -0.342 8.154 1.00 5.83 H new ATOM 0 HG2 MET A 44 -1.345 -0.707 7.605 1.00 6.40 H new ATOM 0 HG3 MET A 44 -0.949 0.849 8.305 1.00 6.40 H new ATOM 0 HE1 MET A 44 0.489 -1.683 10.962 1.00 7.62 H new ATOM 0 HE2 MET A 44 0.459 -1.878 9.193 1.00 7.62 H new ATOM 0 HE3 MET A 44 0.849 -0.295 9.907 1.00 7.62 H new ATOM 655 N SER A 45 -5.057 1.612 5.204 1.00 3.91 N ATOM 656 CA SER A 45 -6.347 2.021 4.746 1.00 3.31 C ATOM 657 C SER A 45 -7.491 1.005 4.994 1.00 3.15 C ATOM 658 O SER A 45 -8.185 1.054 6.023 1.00 3.30 O ATOM 659 CB SER A 45 -6.211 2.393 3.279 1.00 3.27 C ATOM 660 OG SER A 45 -5.367 1.451 2.630 1.00 3.82 O ATOM 0 H SER A 45 -4.419 1.371 4.446 1.00 3.91 H new ATOM 0 HA SER A 45 -6.660 2.878 5.342 1.00 3.31 H new ATOM 0 HB2 SER A 45 -7.192 2.407 2.804 1.00 3.27 H new ATOM 0 HB3 SER A 45 -5.796 3.396 3.184 1.00 3.27 H new ATOM 0 HG SER A 45 -5.897 0.912 2.007 1.00 3.82 H new ATOM 666 N ILE A 46 -7.666 0.098 4.065 1.00 3.06 N ATOM 667 CA ILE A 46 -8.764 -0.863 4.110 1.00 2.90 C ATOM 668 C ILE A 46 -8.251 -2.278 3.859 1.00 3.39 C ATOM 669 O ILE A 46 -7.626 -2.518 2.868 1.00 3.76 O ATOM 670 CB ILE A 46 -9.814 -0.511 3.009 1.00 2.48 C ATOM 671 CG1 ILE A 46 -10.435 0.886 3.245 1.00 2.40 C ATOM 672 CG2 ILE A 46 -10.899 -1.582 2.901 1.00 2.38 C ATOM 673 CD1 ILE A 46 -11.400 1.310 2.162 1.00 2.53 C ATOM 0 H ILE A 46 -7.057 -0.003 3.253 1.00 3.06 H new ATOM 0 HA ILE A 46 -9.221 -0.815 5.099 1.00 2.90 H new ATOM 0 HB ILE A 46 -9.283 -0.483 2.057 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -10.954 0.886 4.203 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -9.635 1.623 3.316 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -11.611 -1.302 2.125 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -10.442 -2.538 2.646 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -11.419 -1.671 3.855 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -11.796 2.299 2.394 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -10.881 1.343 1.204 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -12.221 0.595 2.105 1.00 2.53 H new ATOM 685 N GLN A 47 -8.526 -3.191 4.770 1.00 3.62 N ATOM 686 CA GLN A 47 -8.131 -4.600 4.612 1.00 4.26 C ATOM 687 C GLN A 47 -9.193 -5.355 3.830 1.00 4.05 C ATOM 688 O GLN A 47 -10.391 -5.178 4.049 1.00 3.59 O ATOM 689 CB GLN A 47 -7.942 -5.258 5.980 1.00 4.89 C ATOM 690 CG GLN A 47 -7.642 -6.766 5.942 1.00 5.73 C ATOM 691 CD GLN A 47 -7.732 -7.370 7.329 1.00 6.34 C ATOM 692 OE1 GLN A 47 -7.442 -6.710 8.337 1.00 6.66 O ATOM 693 NE2 GLN A 47 -8.163 -8.605 7.399 1.00 6.79 N ATOM 0 H GLN A 47 -9.025 -2.992 5.637 1.00 3.62 H new ATOM 0 HA GLN A 47 -7.187 -4.634 4.067 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -7.127 -4.754 6.499 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -8.844 -5.097 6.571 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -8.347 -7.265 5.277 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -6.646 -6.933 5.532 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -8.391 -9.115 6.545 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -8.270 -9.057 8.307 1.00 6.79 H new ATOM 702 N CYS A 48 -8.734 -6.176 2.929 1.00 4.51 N ATOM 703 CA CYS A 48 -9.585 -6.992 2.109 1.00 4.51 C ATOM 704 C CYS A 48 -10.093 -8.188 2.873 1.00 4.78 C ATOM 705 O CYS A 48 -9.318 -8.942 3.489 1.00 5.43 O ATOM 706 CB CYS A 48 -8.846 -7.446 0.883 1.00 5.18 C ATOM 707 SG CYS A 48 -9.852 -8.385 -0.282 1.00 5.33 S ATOM 0 H CYS A 48 -7.739 -6.300 2.740 1.00 4.51 H new ATOM 0 HA CYS A 48 -10.441 -6.388 1.810 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -8.440 -6.572 0.373 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -7.998 -8.059 1.190 1.00 5.18 H new ATOM 0 HG CYS A 48 -9.087 -8.907 -1.194 1.00 5.33 H new ATOM 713 N LYS A 49 -11.384 -8.359 2.778 1.00 4.37 N ATOM 714 CA LYS A 49 -12.153 -9.399 3.436 1.00 4.60 C ATOM 715 C LYS A 49 -11.647 -10.809 3.032 1.00 5.45 C ATOM 716 O LYS A 49 -11.756 -11.758 3.803 1.00 5.91 O ATOM 717 CB LYS A 49 -13.620 -9.177 2.996 1.00 4.03 C ATOM 718 CG LYS A 49 -14.743 -9.907 3.761 1.00 4.13 C ATOM 719 CD LYS A 49 -14.760 -11.429 3.621 1.00 4.80 C ATOM 720 CE LYS A 49 -15.100 -11.885 2.207 1.00 5.08 C ATOM 721 NZ LYS A 49 -15.223 -13.356 2.114 1.00 5.64 N ATOM 0 H LYS A 49 -11.967 -7.745 2.209 1.00 4.37 H new ATOM 0 HA LYS A 49 -12.053 -9.346 4.520 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -13.823 -8.108 3.052 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -13.697 -9.461 1.947 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -14.657 -9.659 4.819 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -15.702 -9.518 3.419 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -13.785 -11.827 3.902 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -15.487 -11.846 4.318 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -16.035 -11.422 1.892 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -14.327 -11.542 1.520 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -15.455 -13.624 1.136 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -14.323 -13.798 2.390 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -15.978 -13.682 2.751 1.00 5.64 H new ATOM 735 N VAL A 50 -11.079 -10.928 1.831 1.00 5.76 N ATOM 736 CA VAL A 50 -10.628 -12.224 1.321 1.00 6.62 C ATOM 737 C VAL A 50 -9.536 -12.851 2.214 1.00 7.31 C ATOM 738 O VAL A 50 -9.470 -14.065 2.351 1.00 7.94 O ATOM 739 CB VAL A 50 -10.142 -12.158 -0.161 1.00 6.99 C ATOM 740 CG1 VAL A 50 -11.173 -11.482 -1.044 1.00 6.73 C ATOM 741 CG2 VAL A 50 -8.774 -11.502 -0.304 1.00 7.56 C ATOM 0 H VAL A 50 -10.921 -10.146 1.195 1.00 5.76 H new ATOM 0 HA VAL A 50 -11.507 -12.869 1.349 1.00 6.62 H new ATOM 0 HB VAL A 50 -10.027 -13.188 -0.498 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -10.808 -11.450 -2.071 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -12.107 -12.043 -1.008 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -11.346 -10.466 -0.689 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -8.487 -11.484 -1.355 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -8.818 -10.482 0.078 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -8.037 -12.070 0.263 1.00 7.56 H new ATOM 751 N CYS A 51 -8.718 -12.010 2.851 1.00 7.22 N ATOM 752 CA CYS A 51 -7.655 -12.499 3.690 1.00 7.91 C ATOM 753 C CYS A 51 -7.170 -11.410 4.643 1.00 7.66 C ATOM 754 O CYS A 51 -7.608 -11.337 5.792 1.00 7.62 O ATOM 755 CB CYS A 51 -6.497 -13.077 2.841 1.00 8.65 C ATOM 756 SG CYS A 51 -5.101 -13.736 3.785 1.00 9.28 S ATOM 0 H CYS A 51 -8.782 -10.994 2.794 1.00 7.22 H new ATOM 0 HA CYS A 51 -8.048 -13.314 4.298 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -6.894 -13.871 2.208 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -6.129 -12.294 2.178 1.00 8.65 H new ATOM 0 HG CYS A 51 -4.200 -14.191 2.966 1.00 9.28 H new ATOM 762 N MET A 52 -6.303 -10.534 4.156 1.00 7.53 N ATOM 763 CA MET A 52 -5.712 -9.510 5.035 1.00 7.36 C ATOM 764 C MET A 52 -5.072 -8.413 4.175 1.00 7.19 C ATOM 765 O MET A 52 -4.203 -7.668 4.624 1.00 7.51 O ATOM 766 CB MET A 52 -4.588 -10.163 5.842 1.00 8.14 C ATOM 767 CG MET A 52 -4.073 -9.381 7.051 1.00 8.25 C ATOM 768 SD MET A 52 -5.211 -9.358 8.450 1.00 9.18 S ATOM 769 CE MET A 52 -5.351 -11.112 8.827 1.00 9.44 C ATOM 0 H MET A 52 -5.993 -10.502 3.185 1.00 7.53 H new ATOM 0 HA MET A 52 -6.483 -9.092 5.682 1.00 7.36 H new ATOM 0 HB2 MET A 52 -4.937 -11.136 6.188 1.00 8.14 H new ATOM 0 HB3 MET A 52 -3.748 -10.346 5.171 1.00 8.14 H new ATOM 0 HG2 MET A 52 -3.126 -9.813 7.374 1.00 8.25 H new ATOM 0 HG3 MET A 52 -3.868 -8.355 6.746 1.00 8.25 H new ATOM 0 HE1 MET A 52 -5.680 -11.237 9.859 1.00 9.44 H new ATOM 0 HE2 MET A 52 -6.077 -11.571 8.156 1.00 9.44 H new ATOM 0 HE3 MET A 52 -4.381 -11.591 8.694 1.00 9.44 H new ATOM 779 N GLN A 53 -5.517 -8.306 2.946 1.00 6.77 N ATOM 780 CA GLN A 53 -4.850 -7.414 1.988 1.00 6.78 C ATOM 781 C GLN A 53 -5.358 -6.021 2.151 1.00 5.99 C ATOM 782 O GLN A 53 -6.036 -5.750 3.112 1.00 5.51 O ATOM 783 CB GLN A 53 -5.040 -7.918 0.573 1.00 7.00 C ATOM 784 CG GLN A 53 -4.685 -9.368 0.448 1.00 7.73 C ATOM 785 CD GLN A 53 -3.277 -9.680 0.959 1.00 8.54 C ATOM 786 OE1 GLN A 53 -2.303 -9.613 0.219 1.00 9.11 O ATOM 787 NE2 GLN A 53 -3.184 -10.015 2.234 1.00 8.65 N ATOM 0 H GLN A 53 -6.323 -8.810 2.576 1.00 6.77 H new ATOM 0 HA GLN A 53 -3.779 -7.407 2.190 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -6.077 -7.770 0.270 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -4.422 -7.332 -0.108 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -5.409 -9.964 1.004 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -4.762 -9.667 -0.597 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -4.023 -10.058 2.813 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -2.273 -10.231 2.639 1.00 8.65 H new ATOM 796 N THR A 54 -5.069 -5.145 1.245 1.00 5.92 N ATOM 797 CA THR A 54 -5.472 -3.800 1.450 1.00 5.23 C ATOM 798 C THR A 54 -5.958 -3.113 0.149 1.00 5.04 C ATOM 799 O THR A 54 -5.671 -3.571 -0.967 1.00 5.63 O ATOM 800 CB THR A 54 -4.323 -2.992 2.129 1.00 5.45 C ATOM 801 OG1 THR A 54 -4.731 -1.655 2.452 1.00 4.93 O ATOM 802 CG2 THR A 54 -3.110 -2.944 1.222 1.00 5.93 C ATOM 0 H THR A 54 -4.567 -5.333 0.377 1.00 5.92 H new ATOM 0 HA THR A 54 -6.333 -3.816 2.118 1.00 5.23 H new ATOM 0 HB THR A 54 -4.070 -3.504 3.058 1.00 5.45 H new ATOM 0 HG1 THR A 54 -5.654 -1.665 2.781 1.00 4.93 H new ATOM 0 HG21 THR A 54 -2.315 -2.377 1.707 1.00 5.93 H new ATOM 0 HG22 THR A 54 -2.764 -3.958 1.024 1.00 5.93 H new ATOM 0 HG23 THR A 54 -3.378 -2.462 0.282 1.00 5.93 H new ATOM 810 N PHE A 55 -6.693 -2.034 0.347 1.00 4.34 N ATOM 811 CA PHE A 55 -7.257 -1.182 -0.662 1.00 4.27 C ATOM 812 C PHE A 55 -7.115 0.232 -0.190 1.00 3.93 C ATOM 813 O PHE A 55 -7.081 0.473 1.003 1.00 3.54 O ATOM 814 CB PHE A 55 -8.739 -1.468 -0.865 1.00 3.91 C ATOM 815 CG PHE A 55 -9.038 -2.785 -1.500 1.00 4.29 C ATOM 816 CD1 PHE A 55 -8.967 -2.956 -2.868 1.00 4.83 C ATOM 817 CD2 PHE A 55 -9.402 -3.865 -0.711 1.00 4.24 C ATOM 818 CE1 PHE A 55 -9.244 -4.179 -3.426 1.00 5.27 C ATOM 819 CE2 PHE A 55 -9.672 -5.085 -1.269 1.00 4.63 C ATOM 820 CZ PHE A 55 -9.580 -5.200 -2.726 1.00 5.13 C ATOM 0 H PHE A 55 -6.923 -1.715 1.288 1.00 4.34 H new ATOM 0 HA PHE A 55 -6.739 -1.356 -1.605 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -9.239 -1.424 0.102 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -9.167 -0.677 -1.481 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -8.693 -2.125 -3.501 1.00 4.83 H new ATOM 0 HD2 PHE A 55 -9.474 -3.742 0.360 1.00 4.24 H new ATOM 0 HE1 PHE A 55 -9.176 -4.286 -4.499 1.00 5.27 H new ATOM 0 HE2 PHE A 55 -9.943 -5.932 -0.657 1.00 4.63 H new ATOM 0 HZ PHE A 55 -9.794 -6.142 -3.210 1.00 5.13 H new ATOM 830 N ILE A 56 -7.049 1.161 -1.100 1.00 4.24 N ATOM 831 CA ILE A 56 -6.866 2.569 -0.761 1.00 4.10 C ATOM 832 C ILE A 56 -8.135 3.188 -0.168 1.00 3.68 C ATOM 833 O ILE A 56 -9.242 2.959 -0.652 1.00 3.75 O ATOM 834 CB ILE A 56 -6.376 3.380 -1.995 1.00 4.78 C ATOM 835 CG1 ILE A 56 -6.188 4.886 -1.685 1.00 4.73 C ATOM 836 CG2 ILE A 56 -7.293 3.183 -3.205 1.00 5.23 C ATOM 837 CD1 ILE A 56 -5.131 5.182 -0.646 1.00 4.53 C ATOM 0 H ILE A 56 -7.119 0.978 -2.101 1.00 4.24 H new ATOM 0 HA ILE A 56 -6.095 2.616 0.008 1.00 4.10 H new ATOM 0 HB ILE A 56 -5.394 2.981 -2.247 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -5.929 5.405 -2.608 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -7.139 5.296 -1.345 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -6.916 3.766 -4.046 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -7.316 2.128 -3.476 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -8.301 3.515 -2.956 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -5.065 6.259 -0.490 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -5.397 4.695 0.292 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -4.167 4.806 -0.990 1.00 4.53 H new ATOM 849 N CYS A 57 -7.960 3.956 0.888 1.00 3.44 N ATOM 850 CA CYS A 57 -9.057 4.657 1.492 1.00 3.38 C ATOM 851 C CYS A 57 -9.405 5.900 0.682 1.00 3.93 C ATOM 852 O CYS A 57 -9.012 7.017 1.018 1.00 4.21 O ATOM 853 CB CYS A 57 -8.760 5.002 2.969 1.00 3.28 C ATOM 854 SG CYS A 57 -10.078 5.881 3.848 1.00 4.03 S ATOM 0 H CYS A 57 -7.059 4.106 1.343 1.00 3.44 H new ATOM 0 HA CYS A 57 -9.927 4.000 1.488 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -8.546 4.077 3.504 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -7.855 5.609 3.007 1.00 3.28 H new ATOM 0 HG CYS A 57 -11.234 5.473 3.417 1.00 4.03 H new ATOM 860 N THR A 58 -10.034 5.678 -0.457 1.00 4.31 N ATOM 861 CA THR A 58 -10.576 6.737 -1.247 1.00 5.03 C ATOM 862 C THR A 58 -12.006 7.027 -0.731 1.00 5.13 C ATOM 863 O THR A 58 -12.678 7.971 -1.148 1.00 5.79 O ATOM 864 CB THR A 58 -10.608 6.300 -2.730 1.00 5.61 C ATOM 865 OG1 THR A 58 -9.304 5.816 -3.086 1.00 6.01 O ATOM 866 CG2 THR A 58 -10.946 7.467 -3.630 1.00 5.89 C ATOM 0 H THR A 58 -10.177 4.748 -0.851 1.00 4.31 H new ATOM 0 HA THR A 58 -9.968 7.638 -1.169 1.00 5.03 H new ATOM 0 HB THR A 58 -11.367 5.528 -2.855 1.00 5.61 H new ATOM 0 HG1 THR A 58 -9.305 5.532 -4.024 1.00 6.01 H new ATOM 0 HG21 THR A 58 -10.962 7.134 -4.668 1.00 5.89 H new ATOM 0 HG22 THR A 58 -11.925 7.862 -3.361 1.00 5.89 H new ATOM 0 HG23 THR A 58 -10.194 8.247 -3.511 1.00 5.89 H new ATOM 874 N THR A 59 -12.439 6.196 0.195 1.00 4.66 N ATOM 875 CA THR A 59 -13.716 6.311 0.830 1.00 4.98 C ATOM 876 C THR A 59 -13.576 5.790 2.257 1.00 4.60 C ATOM 877 O THR A 59 -12.897 4.798 2.476 1.00 4.34 O ATOM 878 CB THR A 59 -14.779 5.495 0.065 1.00 5.47 C ATOM 879 OG1 THR A 59 -14.867 5.988 -1.282 1.00 6.19 O ATOM 880 CG2 THR A 59 -16.141 5.612 0.723 1.00 5.90 C ATOM 0 H THR A 59 -11.890 5.404 0.529 1.00 4.66 H new ATOM 0 HA THR A 59 -14.039 7.352 0.835 1.00 4.98 H new ATOM 0 HB THR A 59 -14.481 4.447 0.074 1.00 5.47 H new ATOM 0 HG1 THR A 59 -15.539 5.473 -1.775 1.00 6.19 H new ATOM 0 HG21 THR A 59 -16.868 5.026 0.161 1.00 5.90 H new ATOM 0 HG22 THR A 59 -16.085 5.237 1.745 1.00 5.90 H new ATOM 0 HG23 THR A 59 -16.450 6.657 0.737 1.00 5.90 H new ATOM 888 N SER A 60 -14.191 6.473 3.200 1.00 4.93 N ATOM 889 CA SER A 60 -14.089 6.126 4.600 1.00 5.08 C ATOM 890 C SER A 60 -14.860 4.824 4.935 1.00 4.91 C ATOM 891 O SER A 60 -14.281 3.738 4.983 1.00 5.44 O ATOM 892 CB SER A 60 -14.591 7.317 5.429 1.00 5.82 C ATOM 893 OG SER A 60 -15.913 7.726 4.987 1.00 6.47 O ATOM 0 H SER A 60 -14.777 7.287 3.015 1.00 4.93 H new ATOM 0 HA SER A 60 -13.047 5.922 4.847 1.00 5.08 H new ATOM 0 HB2 SER A 60 -14.622 7.045 6.484 1.00 5.82 H new ATOM 0 HB3 SER A 60 -13.896 8.151 5.335 1.00 5.82 H new ATOM 0 HG SER A 60 -16.218 8.485 5.527 1.00 6.47 H new ATOM 899 N GLU A 61 -16.158 4.967 5.113 1.00 4.39 N ATOM 900 CA GLU A 61 -17.078 3.886 5.429 1.00 4.24 C ATOM 901 C GLU A 61 -18.469 4.474 5.576 1.00 4.81 C ATOM 902 O GLU A 61 -19.445 3.875 5.188 1.00 4.86 O ATOM 903 CB GLU A 61 -16.664 3.145 6.712 1.00 4.06 C ATOM 904 CG GLU A 61 -17.619 2.045 7.147 1.00 4.21 C ATOM 905 CD GLU A 61 -17.174 1.366 8.416 1.00 4.27 C ATOM 906 OE1 GLU A 61 -17.379 1.933 9.515 1.00 4.34 O ATOM 907 OE2 GLU A 61 -16.628 0.255 8.333 1.00 4.60 O ATOM 0 H GLU A 61 -16.621 5.873 5.039 1.00 4.39 H new ATOM 0 HA GLU A 61 -17.061 3.153 4.623 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -15.676 2.711 6.562 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -16.574 3.870 7.521 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -18.613 2.468 7.294 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -17.702 1.304 6.352 1.00 4.21 H new ATOM 914 N VAL A 62 -18.554 5.661 6.119 1.00 5.34 N ATOM 915 CA VAL A 62 -19.824 6.331 6.219 1.00 6.05 C ATOM 916 C VAL A 62 -20.313 6.778 4.843 1.00 6.40 C ATOM 917 O VAL A 62 -21.501 6.678 4.533 1.00 6.81 O ATOM 918 CB VAL A 62 -19.778 7.500 7.230 1.00 6.66 C ATOM 919 CG1 VAL A 62 -21.082 8.274 7.223 1.00 7.23 C ATOM 920 CG2 VAL A 62 -19.520 6.946 8.620 1.00 7.09 C ATOM 0 H VAL A 62 -17.762 6.181 6.497 1.00 5.34 H new ATOM 0 HA VAL A 62 -20.550 5.616 6.607 1.00 6.05 H new ATOM 0 HB VAL A 62 -18.976 8.180 6.944 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -21.024 9.091 7.942 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -21.259 8.680 6.227 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -21.902 7.609 7.495 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -19.486 7.766 9.338 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -20.321 6.258 8.892 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -18.568 6.416 8.629 1.00 7.09 H new ATOM 930 N LYS A 63 -19.393 7.218 4.006 1.00 6.35 N ATOM 931 CA LYS A 63 -19.760 7.631 2.668 1.00 6.86 C ATOM 932 C LYS A 63 -20.096 6.370 1.826 1.00 6.61 C ATOM 933 O LYS A 63 -20.897 6.414 0.902 1.00 7.11 O ATOM 934 CB LYS A 63 -18.643 8.528 2.038 1.00 7.01 C ATOM 935 CG LYS A 63 -19.011 9.274 0.721 1.00 7.83 C ATOM 936 CD LYS A 63 -19.113 8.361 -0.501 1.00 8.08 C ATOM 937 CE LYS A 63 -19.660 9.113 -1.714 1.00 8.93 C ATOM 938 NZ LYS A 63 -18.805 10.254 -2.118 1.00 9.36 N ATOM 0 H LYS A 63 -18.400 7.298 4.225 1.00 6.35 H new ATOM 0 HA LYS A 63 -20.654 8.255 2.692 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -18.344 9.270 2.778 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -17.772 7.902 1.844 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -19.963 9.787 0.859 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -18.261 10.041 0.528 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -18.130 7.954 -0.736 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -19.762 7.515 -0.272 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -19.755 8.422 -2.551 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -20.662 9.478 -1.488 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -19.178 10.674 -2.993 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -18.803 10.970 -1.364 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -17.834 9.920 -2.281 1.00 9.36 H new ATOM 952 N CYS A 64 -19.523 5.238 2.175 1.00 5.90 N ATOM 953 CA CYS A 64 -19.867 4.039 1.454 1.00 5.63 C ATOM 954 C CYS A 64 -21.140 3.454 1.995 1.00 5.60 C ATOM 955 O CYS A 64 -21.848 2.782 1.288 1.00 5.71 O ATOM 956 CB CYS A 64 -18.745 3.028 1.400 1.00 4.97 C ATOM 957 SG CYS A 64 -18.187 2.383 2.974 1.00 4.95 S ATOM 0 H CYS A 64 -18.842 5.126 2.926 1.00 5.90 H new ATOM 0 HA CYS A 64 -20.035 4.324 0.415 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -19.068 2.191 0.781 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -17.894 3.487 0.897 1.00 4.97 H new ATOM 0 HG CYS A 64 -19.024 2.729 3.906 1.00 4.95 H new ATOM 963 N ARG A 65 -21.422 3.756 3.256 1.00 5.62 N ATOM 964 CA ARG A 65 -22.646 3.381 3.917 1.00 5.84 C ATOM 965 C ARG A 65 -23.860 3.931 3.160 1.00 6.60 C ATOM 966 O ARG A 65 -24.816 3.206 2.887 1.00 6.69 O ATOM 967 CB ARG A 65 -22.629 3.888 5.369 1.00 5.99 C ATOM 968 CG ARG A 65 -23.952 3.795 6.057 1.00 5.98 C ATOM 969 CD ARG A 65 -23.885 4.307 7.484 1.00 6.32 C ATOM 970 NE ARG A 65 -25.214 4.347 8.104 1.00 6.70 N ATOM 971 CZ ARG A 65 -25.469 4.638 9.380 1.00 7.13 C ATOM 972 NH1 ARG A 65 -24.469 4.855 10.252 1.00 7.25 N ATOM 973 NH2 ARG A 65 -26.729 4.675 9.794 1.00 7.69 N ATOM 0 H ARG A 65 -20.784 4.281 3.854 1.00 5.62 H new ATOM 0 HA ARG A 65 -22.725 2.294 3.927 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -21.895 3.315 5.935 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -22.298 4.927 5.377 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -24.692 4.369 5.500 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -24.288 2.758 6.059 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -23.228 3.666 8.071 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -23.448 5.305 7.493 1.00 6.32 H new ATOM 0 HE ARG A 65 -26.013 4.134 7.507 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -23.499 4.798 9.941 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -24.680 5.077 11.225 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -27.487 4.482 9.139 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -26.940 4.896 10.767 1.00 7.69 H new ATOM 987 N GLU A 66 -23.810 5.215 2.804 1.00 7.20 N ATOM 988 CA GLU A 66 -24.913 5.827 2.056 1.00 8.03 C ATOM 989 C GLU A 66 -25.019 5.193 0.659 1.00 8.03 C ATOM 990 O GLU A 66 -26.107 4.985 0.130 1.00 8.42 O ATOM 991 CB GLU A 66 -24.759 7.369 1.960 1.00 8.67 C ATOM 992 CG GLU A 66 -23.497 7.841 1.246 1.00 8.45 C ATOM 993 CD GLU A 66 -23.410 9.350 1.088 1.00 9.17 C ATOM 994 OE1 GLU A 66 -23.911 9.880 0.063 1.00 9.24 O ATOM 995 OE2 GLU A 66 -22.832 10.012 1.957 1.00 9.78 O ATOM 0 H GLU A 66 -23.034 5.843 3.015 1.00 7.20 H new ATOM 0 HA GLU A 66 -25.838 5.634 2.600 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -25.627 7.775 1.441 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -24.767 7.785 2.968 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -22.625 7.492 1.800 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -23.454 7.379 0.260 1.00 8.45 H new ATOM 1002 N HIS A 67 -23.869 4.858 0.090 1.00 7.64 N ATOM 1003 CA HIS A 67 -23.796 4.241 -1.231 1.00 7.74 C ATOM 1004 C HIS A 67 -24.238 2.772 -1.179 1.00 7.19 C ATOM 1005 O HIS A 67 -24.672 2.209 -2.180 1.00 7.42 O ATOM 1006 CB HIS A 67 -22.352 4.371 -1.779 1.00 7.65 C ATOM 1007 CG HIS A 67 -22.099 3.728 -3.125 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -22.225 4.400 -4.324 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -21.681 2.474 -3.445 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -21.896 3.593 -5.314 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -21.558 2.422 -4.811 1.00 8.28 N ATOM 0 H HIS A 67 -22.960 5.005 0.529 1.00 7.64 H new ATOM 0 HA HIS A 67 -24.479 4.759 -1.904 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -22.105 5.430 -1.851 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -21.667 3.932 -1.053 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -21.483 1.669 -2.753 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -21.902 3.849 -6.363 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -21.255 1.610 -5.349 1.00 8.28 H new ATOM 1020 N ALA A 68 -24.126 2.187 -0.026 1.00 6.53 N ATOM 1021 CA ALA A 68 -24.435 0.799 0.184 1.00 6.01 C ATOM 1022 C ALA A 68 -25.916 0.585 0.197 1.00 6.43 C ATOM 1023 O ALA A 68 -26.428 -0.196 -0.587 1.00 6.43 O ATOM 1024 CB ALA A 68 -23.828 0.356 1.484 1.00 5.28 C ATOM 0 H ALA A 68 -23.811 2.669 0.816 1.00 6.53 H new ATOM 0 HA ALA A 68 -24.020 0.208 -0.632 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -24.057 -0.696 1.653 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -22.747 0.491 1.445 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -24.239 0.952 2.299 1.00 5.28 H new ATOM 1030 N GLU A 69 -26.596 1.286 1.081 1.00 6.88 N ATOM 1031 CA GLU A 69 -28.054 1.201 1.217 1.00 7.44 C ATOM 1032 C GLU A 69 -28.755 1.561 -0.075 1.00 8.10 C ATOM 1033 O GLU A 69 -29.784 0.974 -0.426 1.00 8.50 O ATOM 1034 CB GLU A 69 -28.526 2.123 2.339 1.00 7.93 C ATOM 1035 CG GLU A 69 -27.980 1.743 3.705 1.00 7.64 C ATOM 1036 CD GLU A 69 -28.503 0.403 4.180 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -28.185 -0.619 3.567 1.00 7.78 O ATOM 1038 OE2 GLU A 69 -29.213 0.351 5.179 1.00 7.77 O ATOM 0 H GLU A 69 -26.160 1.937 1.734 1.00 6.88 H new ATOM 0 HA GLU A 69 -28.308 0.169 1.460 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -28.227 3.145 2.108 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -29.615 2.110 2.375 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -26.891 1.711 3.663 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -28.249 2.513 4.428 1.00 7.64 H new ATOM 1045 N ALA A 70 -28.168 2.488 -0.785 1.00 8.29 N ATOM 1046 CA ALA A 70 -28.684 2.977 -2.035 1.00 8.98 C ATOM 1047 C ALA A 70 -28.423 2.015 -3.194 1.00 8.74 C ATOM 1048 O ALA A 70 -28.979 2.181 -4.284 1.00 9.31 O ATOM 1049 CB ALA A 70 -28.013 4.282 -2.332 1.00 9.41 C ATOM 0 H ALA A 70 -27.296 2.935 -0.502 1.00 8.29 H new ATOM 0 HA ALA A 70 -29.764 3.085 -1.939 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -28.387 4.676 -3.277 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -28.227 4.991 -1.533 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -26.936 4.130 -2.403 1.00 9.41 H new ATOM 1055 N LYS A 71 -27.572 1.029 -2.977 1.00 7.94 N ATOM 1056 CA LYS A 71 -27.205 0.102 -4.033 1.00 7.72 C ATOM 1057 C LYS A 71 -27.268 -1.334 -3.597 1.00 7.00 C ATOM 1058 O LYS A 71 -28.294 -1.984 -3.768 1.00 7.10 O ATOM 1059 CB LYS A 71 -25.828 0.444 -4.613 1.00 7.70 C ATOM 1060 CG LYS A 71 -25.790 1.759 -5.383 1.00 8.55 C ATOM 1061 CD LYS A 71 -26.675 1.675 -6.649 1.00 9.28 C ATOM 1062 CE LYS A 71 -26.798 3.011 -7.373 1.00 10.04 C ATOM 1063 NZ LYS A 71 -27.517 4.013 -6.562 1.00 10.32 N ATOM 0 H LYS A 71 -27.122 0.849 -2.080 1.00 7.94 H new ATOM 0 HA LYS A 71 -27.949 0.219 -4.821 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -25.104 0.490 -3.800 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -25.513 -0.362 -5.275 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -26.137 2.571 -4.744 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -24.763 1.992 -5.665 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -26.257 0.935 -7.331 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -27.669 1.325 -6.370 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -25.803 3.386 -7.615 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -27.322 2.865 -8.318 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -28.187 4.531 -7.165 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -28.037 3.534 -5.799 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -26.834 4.681 -6.150 1.00 10.32 H new ATOM 1077 N HIS A 72 -26.181 -1.806 -2.974 1.00 6.33 N ATOM 1078 CA HIS A 72 -26.025 -3.217 -2.558 1.00 5.62 C ATOM 1079 C HIS A 72 -26.503 -4.233 -3.606 1.00 5.65 C ATOM 1080 O HIS A 72 -27.424 -5.012 -3.343 1.00 5.60 O ATOM 1081 CB HIS A 72 -26.630 -3.513 -1.159 1.00 5.47 C ATOM 1082 CG HIS A 72 -28.088 -3.157 -0.942 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -29.141 -3.994 -1.266 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -28.653 -2.047 -0.427 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -30.280 -3.403 -0.953 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -30.006 -2.216 -0.442 1.00 7.47 N ATOM 0 H HIS A 72 -25.378 -1.222 -2.740 1.00 6.33 H new ATOM 0 HA HIS A 72 -24.947 -3.353 -2.474 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -26.509 -4.577 -0.958 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -26.038 -2.979 -0.416 1.00 5.47 H new ATOM 0 HD1 HIS A 72 -29.052 -4.921 -1.681 1.00 6.44 H new ATOM 0 HD2 HIS A 72 -28.126 -1.176 -0.066 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -31.267 -3.819 -1.091 1.00 7.21 H new ATOM 1095 N PRO A 73 -25.898 -4.221 -4.813 1.00 5.90 N ATOM 1096 CA PRO A 73 -26.297 -5.126 -5.894 1.00 6.06 C ATOM 1097 C PRO A 73 -26.027 -6.580 -5.530 1.00 5.49 C ATOM 1098 O PRO A 73 -26.935 -7.387 -5.456 1.00 5.49 O ATOM 1099 CB PRO A 73 -25.415 -4.698 -7.084 1.00 6.60 C ATOM 1100 CG PRO A 73 -24.918 -3.335 -6.724 1.00 6.81 C ATOM 1101 CD PRO A 73 -24.816 -3.316 -5.230 1.00 6.21 C ATOM 0 HA PRO A 73 -27.364 -5.064 -6.108 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -24.589 -5.393 -7.233 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -25.986 -4.678 -8.012 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -23.950 -3.138 -7.184 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -25.602 -2.564 -7.079 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -23.842 -3.666 -4.887 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -24.953 -2.312 -4.829 1.00 6.21 H new ATOM 1109 N LYS A 74 -24.758 -6.898 -5.284 1.00 5.12 N ATOM 1110 CA LYS A 74 -24.358 -8.265 -4.932 1.00 4.75 C ATOM 1111 C LYS A 74 -22.948 -8.282 -4.356 1.00 4.46 C ATOM 1112 O LYS A 74 -22.319 -9.328 -4.281 1.00 4.75 O ATOM 1113 CB LYS A 74 -24.415 -9.174 -6.178 1.00 5.23 C ATOM 1114 CG LYS A 74 -23.607 -8.683 -7.398 1.00 5.74 C ATOM 1115 CD LYS A 74 -23.680 -9.689 -8.544 1.00 6.36 C ATOM 1116 CE LYS A 74 -22.884 -9.243 -9.775 1.00 6.91 C ATOM 1117 NZ LYS A 74 -23.373 -7.961 -10.338 1.00 7.32 N ATOM 0 H LYS A 74 -23.987 -6.231 -5.321 1.00 5.12 H new ATOM 0 HA LYS A 74 -25.052 -8.638 -4.179 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -24.054 -10.164 -5.900 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -25.457 -9.287 -6.476 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -23.993 -7.719 -7.730 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -22.567 -8.528 -7.111 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -23.301 -10.652 -8.201 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -24.723 -9.838 -8.825 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -21.833 -9.139 -9.505 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -22.942 -10.017 -10.540 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -22.894 -7.773 -11.242 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -24.399 -8.020 -10.496 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -23.169 -7.189 -9.671 1.00 7.32 H new ATOM 1131 N ALA A 75 -22.503 -7.110 -3.878 1.00 4.19 N ATOM 1132 CA ALA A 75 -21.123 -6.890 -3.430 1.00 4.02 C ATOM 1133 C ALA A 75 -20.182 -7.048 -4.611 1.00 4.43 C ATOM 1134 O ALA A 75 -19.846 -6.066 -5.260 1.00 4.52 O ATOM 1135 CB ALA A 75 -20.720 -7.775 -2.254 1.00 3.36 C ATOM 0 H ALA A 75 -23.096 -6.284 -3.792 1.00 4.19 H new ATOM 0 HA ALA A 75 -21.054 -5.871 -3.048 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -19.689 -7.561 -1.974 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -21.375 -7.574 -1.406 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -20.808 -8.823 -2.540 1.00 3.36 H new ATOM 1141 N ASP A 76 -19.838 -8.292 -4.922 1.00 5.01 N ATOM 1142 CA ASP A 76 -19.011 -8.668 -6.096 1.00 5.63 C ATOM 1143 C ASP A 76 -17.679 -7.926 -6.171 1.00 5.81 C ATOM 1144 O ASP A 76 -16.681 -8.377 -5.599 1.00 5.63 O ATOM 1145 CB ASP A 76 -19.834 -8.512 -7.372 1.00 6.39 C ATOM 1146 CG ASP A 76 -19.090 -8.835 -8.639 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -18.772 -10.016 -8.858 1.00 6.80 O ATOM 1148 OD2 ASP A 76 -18.870 -7.911 -9.440 1.00 6.82 O ATOM 0 H ASP A 76 -20.125 -9.095 -4.363 1.00 5.01 H new ATOM 0 HA ASP A 76 -18.733 -9.715 -5.979 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -20.710 -9.158 -7.305 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -20.198 -7.486 -7.431 1.00 6.39 H new ATOM 1153 N VAL A 77 -17.672 -6.767 -6.805 1.00 6.30 N ATOM 1154 CA VAL A 77 -16.477 -5.970 -6.873 1.00 6.58 C ATOM 1155 C VAL A 77 -16.212 -5.336 -5.523 1.00 5.93 C ATOM 1156 O VAL A 77 -15.077 -5.010 -5.187 1.00 6.00 O ATOM 1157 CB VAL A 77 -16.516 -4.905 -8.011 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -16.625 -5.594 -9.367 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -17.662 -3.909 -7.820 1.00 7.55 C ATOM 0 H VAL A 77 -18.482 -6.364 -7.276 1.00 6.30 H new ATOM 0 HA VAL A 77 -15.651 -6.634 -7.126 1.00 6.58 H new ATOM 0 HB VAL A 77 -15.586 -4.339 -7.971 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -16.652 -4.842 -10.156 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -15.763 -6.245 -9.515 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -17.538 -6.188 -9.401 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -17.654 -3.184 -8.634 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -18.612 -4.443 -7.820 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -17.538 -3.389 -6.870 1.00 7.55 H new ATOM 1169 N VAL A 78 -17.268 -5.187 -4.737 1.00 5.38 N ATOM 1170 CA VAL A 78 -17.143 -4.670 -3.408 1.00 4.74 C ATOM 1171 C VAL A 78 -17.271 -5.803 -2.377 1.00 4.00 C ATOM 1172 O VAL A 78 -17.410 -5.560 -1.202 1.00 3.42 O ATOM 1173 CB VAL A 78 -18.159 -3.522 -3.087 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -18.053 -2.367 -4.088 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -19.598 -4.012 -2.953 1.00 4.70 C ATOM 0 H VAL A 78 -18.222 -5.422 -5.011 1.00 5.38 H new ATOM 0 HA VAL A 78 -16.149 -4.227 -3.344 1.00 4.74 H new ATOM 0 HB VAL A 78 -17.873 -3.140 -2.107 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -18.775 -1.593 -3.828 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -17.047 -1.950 -4.057 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -18.262 -2.736 -5.092 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -20.251 -3.168 -2.731 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -19.912 -4.477 -3.887 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -19.660 -4.741 -2.145 1.00 4.70 H new ATOM 1185 N ALA A 79 -17.181 -7.060 -2.836 1.00 4.18 N ATOM 1186 CA ALA A 79 -17.244 -8.227 -1.914 1.00 3.76 C ATOM 1187 C ALA A 79 -15.988 -8.297 -1.076 1.00 3.69 C ATOM 1188 O ALA A 79 -15.924 -9.010 -0.063 1.00 3.56 O ATOM 1189 CB ALA A 79 -17.437 -9.522 -2.684 1.00 4.24 C ATOM 0 H ALA A 79 -17.066 -7.303 -3.820 1.00 4.18 H new ATOM 0 HA ALA A 79 -18.103 -8.095 -1.256 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -17.479 -10.358 -1.986 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -18.368 -9.474 -3.249 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -16.602 -9.665 -3.370 1.00 4.24 H new ATOM 1195 N CYS A 80 -15.000 -7.555 -1.502 1.00 4.00 N ATOM 1196 CA CYS A 80 -13.749 -7.456 -0.817 1.00 4.07 C ATOM 1197 C CYS A 80 -13.880 -6.545 0.413 1.00 3.33 C ATOM 1198 O CYS A 80 -13.051 -6.600 1.326 1.00 3.38 O ATOM 1199 CB CYS A 80 -12.696 -6.923 -1.768 1.00 4.73 C ATOM 1200 SG CYS A 80 -12.421 -7.957 -3.227 1.00 5.60 S ATOM 0 H CYS A 80 -15.049 -6.993 -2.352 1.00 4.00 H new ATOM 0 HA CYS A 80 -13.449 -8.445 -0.471 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -12.989 -5.925 -2.094 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -11.755 -6.818 -1.228 1.00 4.73 H new ATOM 0 HG CYS A 80 -11.507 -7.416 -3.976 1.00 5.60 H new ATOM 1206 N PHE A 81 -14.914 -5.720 0.414 1.00 2.86 N ATOM 1207 CA PHE A 81 -15.217 -4.852 1.531 1.00 2.27 C ATOM 1208 C PHE A 81 -16.709 -4.537 1.471 1.00 2.17 C ATOM 1209 O PHE A 81 -17.114 -3.539 0.893 1.00 2.52 O ATOM 1210 CB PHE A 81 -14.376 -3.566 1.478 1.00 2.41 C ATOM 1211 CG PHE A 81 -14.394 -2.759 2.753 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -13.816 -3.264 3.911 1.00 3.67 C ATOM 1213 CD2 PHE A 81 -14.960 -1.500 2.794 1.00 3.50 C ATOM 1214 CE1 PHE A 81 -13.823 -2.531 5.088 1.00 4.68 C ATOM 1215 CE2 PHE A 81 -14.968 -0.759 3.960 1.00 4.57 C ATOM 1216 CZ PHE A 81 -14.387 -1.276 5.107 1.00 5.13 C ATOM 0 H PHE A 81 -15.567 -5.636 -0.365 1.00 2.86 H new ATOM 0 HA PHE A 81 -14.971 -5.345 2.472 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -13.345 -3.830 1.243 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -14.739 -2.942 0.662 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -13.355 -4.241 3.894 1.00 3.67 H new ATOM 0 HD2 PHE A 81 -15.404 -1.088 1.900 1.00 3.50 H new ATOM 0 HE1 PHE A 81 -13.388 -2.943 5.986 1.00 4.68 H new ATOM 0 HE2 PHE A 81 -15.425 0.219 3.978 1.00 4.57 H new ATOM 0 HZ PHE A 81 -14.377 -0.694 6.016 1.00 5.13 H new ATOM 1226 N PRO A 82 -17.552 -5.430 2.020 1.00 2.09 N ATOM 1227 CA PRO A 82 -19.026 -5.352 1.896 1.00 2.39 C ATOM 1228 C PRO A 82 -19.677 -4.107 2.535 1.00 2.74 C ATOM 1229 O PRO A 82 -20.868 -3.990 2.512 1.00 3.27 O ATOM 1230 CB PRO A 82 -19.520 -6.629 2.603 1.00 2.47 C ATOM 1231 CG PRO A 82 -18.329 -7.518 2.686 1.00 2.41 C ATOM 1232 CD PRO A 82 -17.145 -6.613 2.804 1.00 2.19 C ATOM 0 HA PRO A 82 -19.304 -5.270 0.845 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -19.912 -6.403 3.595 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -20.326 -7.102 2.042 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -18.398 -8.183 3.546 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -18.251 -8.149 1.801 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -16.935 -6.356 3.842 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -16.243 -7.074 2.401 1.00 2.19 H new ATOM 1240 N HIS A 83 -18.894 -3.169 3.081 1.00 2.68 N ATOM 1241 CA HIS A 83 -19.499 -1.905 3.590 1.00 3.26 C ATOM 1242 C HIS A 83 -19.928 -1.024 2.455 1.00 3.66 C ATOM 1243 O HIS A 83 -20.571 -0.003 2.652 1.00 4.25 O ATOM 1244 CB HIS A 83 -18.584 -1.087 4.500 1.00 3.25 C ATOM 1245 CG HIS A 83 -18.477 -1.570 5.912 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -19.477 -1.387 6.834 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -17.465 -2.182 6.577 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -19.094 -1.859 8.001 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -17.876 -2.344 7.883 1.00 4.19 N ATOM 0 H HIS A 83 -17.882 -3.241 3.185 1.00 2.68 H new ATOM 0 HA HIS A 83 -20.351 -2.231 4.186 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -17.585 -1.073 4.063 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -18.941 -0.057 4.513 1.00 3.25 H new ATOM 0 HD2 HIS A 83 -16.516 -2.485 6.161 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -19.682 -1.850 8.907 1.00 4.24 H new ATOM 0 HE2 HIS A 83 -17.328 -2.768 8.632 1.00 4.19 H new ATOM 1258 N LEU A 84 -19.554 -1.416 1.273 1.00 3.56 N ATOM 1259 CA LEU A 84 -19.863 -0.673 0.108 1.00 4.20 C ATOM 1260 C LEU A 84 -21.166 -1.277 -0.489 1.00 4.81 C ATOM 1261 O LEU A 84 -21.656 -0.853 -1.541 1.00 5.47 O ATOM 1262 CB LEU A 84 -18.686 -0.816 -0.884 1.00 4.05 C ATOM 1263 CG LEU A 84 -17.232 -0.780 -0.263 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -16.148 -0.958 -1.317 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -16.949 0.463 0.588 1.00 3.49 C ATOM 0 H LEU A 84 -19.022 -2.269 1.099 1.00 3.56 H new ATOM 0 HA LEU A 84 -20.012 0.385 0.321 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -18.805 -1.757 -1.421 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -18.762 -0.017 -1.621 1.00 4.05 H new ATOM 0 HG LEU A 84 -17.203 -1.635 0.412 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -15.168 -0.926 -0.840 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -16.278 -1.919 -1.814 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -16.220 -0.157 -2.052 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -15.932 0.413 0.978 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -17.059 1.357 -0.026 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -17.654 0.504 1.418 1.00 3.49 H new