USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 313 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 NoAdj-H: A 938 HIS HE2 : A 938 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 942 HIS HE2 : A 942 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 918 LYS NZ :NH3+ 161:sc= 0.522 (180deg=0.223) USER MOD Set 1.2: A 930 CYS SG : rot 180:sc= 0.2 USER MOD Set 2.1: A 912 SER OG : rot 180:sc= 0.00916 USER MOD Set 2.2: A 913 SER OG : rot 46:sc= 0.16 USER MOD Single : A 909 SER OG : rot 28:sc= 0.189 USER MOD Single : A 910 SER OG : rot 180:sc= 0 USER MOD Single : A 915 THR OG1 : rot 180:sc= 0 USER MOD Single : A 920 CYS SG : rot 180:sc= -0.0182 USER MOD Single : A 921 LYS NZ :NH3+ -154:sc= -0.146 (180deg=-1) USER MOD Single : A 923 THR OG1 : rot 180:sc= 0 USER MOD Single : A 927 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 932 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 933 SER OG : rot 180:sc= 0 USER MOD Single : A 934 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.2) USER MOD Single : A 937 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 939 GLN : amide:sc= -0.0259 K(o=-0.026,f=-0.87) USER MOD Single : A 941 THR OG1 : rot -67:sc= 1.27 USER MOD Single : A 946 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 947 HIS : no HD1:sc= -0.0017 X(o=-0.0017,f=0) USER MOD Single : A 948 SER OG : rot 180:sc= 0 USER MOD Single : A 951 SER OG : rot 180:sc= 0 USER MOD Single : A 952 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 908 -5.564 19.839 -3.531 1.00 0.00 N ATOM 2 CA GLY A 908 -4.449 19.018 -3.967 1.00 0.00 C ATOM 3 C GLY A 908 -3.142 19.422 -3.314 1.00 0.00 C ATOM 4 O GLY A 908 -3.097 20.375 -2.537 1.00 0.00 O ATOM 0 HA2 GLY A 908 -4.659 17.973 -3.737 1.00 0.00 H new ATOM 0 HA3 GLY A 908 -4.349 19.092 -5.050 1.00 0.00 H new ATOM 8 N SER A 909 -2.076 18.693 -3.629 1.00 0.00 N ATOM 9 CA SER A 909 -0.762 18.978 -3.064 1.00 0.00 C ATOM 10 C SER A 909 0.075 19.813 -4.028 1.00 0.00 C ATOM 11 O SER A 909 0.215 19.472 -5.203 1.00 0.00 O ATOM 12 CB SER A 909 -0.032 17.674 -2.735 1.00 0.00 C ATOM 13 OG SER A 909 0.095 16.856 -3.885 1.00 0.00 O ATOM 0 H SER A 909 -2.096 17.901 -4.272 1.00 0.00 H new ATOM 0 HA SER A 909 -0.904 19.549 -2.146 1.00 0.00 H new ATOM 0 HB2 SER A 909 0.956 17.898 -2.334 1.00 0.00 H new ATOM 0 HB3 SER A 909 -0.576 17.135 -1.960 1.00 0.00 H new ATOM 0 HG SER A 909 0.109 17.419 -4.687 1.00 0.00 H new ATOM 19 N SER A 910 0.630 20.910 -3.522 1.00 0.00 N ATOM 20 CA SER A 910 1.451 21.797 -4.338 1.00 0.00 C ATOM 21 C SER A 910 2.733 21.098 -4.781 1.00 0.00 C ATOM 22 O SER A 910 3.032 21.021 -5.972 1.00 0.00 O ATOM 23 CB SER A 910 1.793 23.069 -3.560 1.00 0.00 C ATOM 24 OG SER A 910 0.807 24.068 -3.755 1.00 0.00 O ATOM 0 H SER A 910 0.526 21.206 -2.551 1.00 0.00 H new ATOM 0 HA SER A 910 0.879 22.065 -5.226 1.00 0.00 H new ATOM 0 HB2 SER A 910 1.876 22.838 -2.498 1.00 0.00 H new ATOM 0 HB3 SER A 910 2.764 23.445 -3.881 1.00 0.00 H new ATOM 0 HG SER A 910 1.048 24.870 -3.246 1.00 0.00 H new ATOM 30 N GLY A 911 3.487 20.588 -3.811 1.00 0.00 N ATOM 31 CA GLY A 911 4.728 19.902 -4.120 1.00 0.00 C ATOM 32 C GLY A 911 5.949 20.715 -3.742 1.00 0.00 C ATOM 33 O GLY A 911 6.545 21.382 -4.588 1.00 0.00 O ATOM 0 H GLY A 911 3.260 20.638 -2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 911 4.753 18.948 -3.593 1.00 0.00 H new ATOM 0 HA3 GLY A 911 4.760 19.678 -5.186 1.00 0.00 H new ATOM 37 N SER A 912 6.323 20.663 -2.468 1.00 0.00 N ATOM 38 CA SER A 912 7.479 21.405 -1.978 1.00 0.00 C ATOM 39 C SER A 912 8.725 20.524 -1.966 1.00 0.00 C ATOM 40 O SER A 912 9.764 20.893 -2.512 1.00 0.00 O ATOM 41 CB SER A 912 7.208 21.944 -0.573 1.00 0.00 C ATOM 42 OG SER A 912 6.695 20.929 0.273 1.00 0.00 O ATOM 0 H SER A 912 5.842 20.114 -1.755 1.00 0.00 H new ATOM 0 HA SER A 912 7.654 22.243 -2.653 1.00 0.00 H new ATOM 0 HB2 SER A 912 8.129 22.343 -0.149 1.00 0.00 H new ATOM 0 HB3 SER A 912 6.498 22.769 -0.627 1.00 0.00 H new ATOM 0 HG SER A 912 6.532 21.299 1.166 1.00 0.00 H new ATOM 48 N SER A 913 8.611 19.358 -1.338 1.00 0.00 N ATOM 49 CA SER A 913 9.728 18.425 -1.250 1.00 0.00 C ATOM 50 C SER A 913 9.251 16.988 -1.432 1.00 0.00 C ATOM 51 O SER A 913 8.506 16.460 -0.608 1.00 0.00 O ATOM 52 CB SER A 913 10.438 18.572 0.097 1.00 0.00 C ATOM 53 OG SER A 913 9.509 18.552 1.168 1.00 0.00 O ATOM 0 H SER A 913 7.757 19.037 -0.883 1.00 0.00 H new ATOM 0 HA SER A 913 10.430 18.661 -2.050 1.00 0.00 H new ATOM 0 HB2 SER A 913 11.159 17.764 0.222 1.00 0.00 H new ATOM 0 HB3 SER A 913 10.999 19.506 0.116 1.00 0.00 H new ATOM 0 HG SER A 913 8.876 17.815 1.038 1.00 0.00 H new ATOM 59 N GLY A 914 9.687 16.359 -2.520 1.00 0.00 N ATOM 60 CA GLY A 914 9.295 14.988 -2.792 1.00 0.00 C ATOM 61 C GLY A 914 10.395 13.996 -2.471 1.00 0.00 C ATOM 62 O GLY A 914 11.298 13.776 -3.278 1.00 0.00 O ATOM 0 H GLY A 914 10.304 16.774 -3.218 1.00 0.00 H new ATOM 0 HA2 GLY A 914 8.408 14.744 -2.207 1.00 0.00 H new ATOM 0 HA3 GLY A 914 9.020 14.894 -3.843 1.00 0.00 H new ATOM 66 N THR A 915 10.321 13.395 -1.287 1.00 0.00 N ATOM 67 CA THR A 915 11.320 12.423 -0.860 1.00 0.00 C ATOM 68 C THR A 915 10.679 11.074 -0.557 1.00 0.00 C ATOM 69 O THR A 915 9.674 10.997 0.149 1.00 0.00 O ATOM 70 CB THR A 915 12.080 12.910 0.388 1.00 0.00 C ATOM 71 OG1 THR A 915 11.171 13.533 1.303 1.00 0.00 O ATOM 72 CG2 THR A 915 13.175 13.894 0.005 1.00 0.00 C ATOM 0 H THR A 915 9.580 13.564 -0.607 1.00 0.00 H new ATOM 0 HA THR A 915 12.025 12.311 -1.684 1.00 0.00 H new ATOM 0 HB THR A 915 12.541 12.046 0.866 1.00 0.00 H new ATOM 0 HG1 THR A 915 11.662 13.838 2.095 1.00 0.00 H new ATOM 0 HG21 THR A 915 13.698 14.224 0.903 1.00 0.00 H new ATOM 0 HG22 THR A 915 13.881 13.408 -0.668 1.00 0.00 H new ATOM 0 HG23 THR A 915 12.732 14.756 -0.494 1.00 0.00 H new ATOM 80 N GLY A 916 11.268 10.010 -1.095 1.00 0.00 N ATOM 81 CA GLY A 916 10.740 8.677 -0.870 1.00 0.00 C ATOM 82 C GLY A 916 11.000 7.745 -2.037 1.00 0.00 C ATOM 83 O GLY A 916 10.085 7.413 -2.790 1.00 0.00 O ATOM 0 H GLY A 916 12.101 10.048 -1.682 1.00 0.00 H new ATOM 0 HA2 GLY A 916 11.189 8.259 0.031 1.00 0.00 H new ATOM 0 HA3 GLY A 916 9.667 8.740 -0.692 1.00 0.00 H new ATOM 87 N GLU A 917 12.252 7.324 -2.189 1.00 0.00 N ATOM 88 CA GLU A 917 12.629 6.428 -3.275 1.00 0.00 C ATOM 89 C GLU A 917 12.225 4.990 -2.959 1.00 0.00 C ATOM 90 O GLU A 917 13.076 4.114 -2.802 1.00 0.00 O ATOM 91 CB GLU A 917 14.137 6.501 -3.526 1.00 0.00 C ATOM 92 CG GLU A 917 14.548 7.655 -4.425 1.00 0.00 C ATOM 93 CD GLU A 917 13.837 7.634 -5.764 1.00 0.00 C ATOM 94 OE1 GLU A 917 14.196 6.790 -6.613 1.00 0.00 O ATOM 95 OE2 GLU A 917 12.922 8.460 -5.964 1.00 0.00 O ATOM 0 H GLU A 917 13.021 7.589 -1.574 1.00 0.00 H new ATOM 0 HA GLU A 917 12.102 6.747 -4.174 1.00 0.00 H new ATOM 0 HB2 GLU A 917 14.652 6.595 -2.570 1.00 0.00 H new ATOM 0 HB3 GLU A 917 14.468 5.565 -3.976 1.00 0.00 H new ATOM 0 HG2 GLU A 917 14.336 8.597 -3.920 1.00 0.00 H new ATOM 0 HG3 GLU A 917 15.625 7.617 -4.589 1.00 0.00 H new ATOM 102 N LYS A 918 10.921 4.756 -2.866 1.00 0.00 N ATOM 103 CA LYS A 918 10.401 3.426 -2.570 1.00 0.00 C ATOM 104 C LYS A 918 9.682 2.841 -3.781 1.00 0.00 C ATOM 105 O LYS A 918 9.229 3.560 -4.672 1.00 0.00 O ATOM 106 CB LYS A 918 9.446 3.484 -1.375 1.00 0.00 C ATOM 107 CG LYS A 918 10.153 3.603 -0.036 1.00 0.00 C ATOM 108 CD LYS A 918 10.926 2.339 0.301 1.00 0.00 C ATOM 109 CE LYS A 918 12.268 2.659 0.940 1.00 0.00 C ATOM 110 NZ LYS A 918 13.367 2.696 -0.064 1.00 0.00 N ATOM 0 H LYS A 918 10.204 5.470 -2.991 1.00 0.00 H new ATOM 0 HA LYS A 918 11.244 2.780 -2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 918 8.774 4.334 -1.498 1.00 0.00 H new ATOM 0 HB3 LYS A 918 8.827 2.587 -1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 918 10.835 4.453 -0.058 1.00 0.00 H new ATOM 0 HG3 LYS A 918 9.421 3.802 0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 918 10.337 1.721 0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 918 11.084 1.755 -0.606 1.00 0.00 H new ATOM 0 HE2 LYS A 918 12.208 3.622 1.448 1.00 0.00 H new ATOM 0 HE3 LYS A 918 12.496 1.911 1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 918 14.177 3.217 0.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 918 13.659 1.725 -0.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 918 13.033 3.172 -0.926 1.00 0.00 H new ATOM 124 N PRO A 919 9.572 1.504 -3.816 1.00 0.00 N ATOM 125 CA PRO A 919 8.907 0.793 -4.912 1.00 0.00 C ATOM 126 C PRO A 919 7.399 1.015 -4.916 1.00 0.00 C ATOM 127 O PRO A 919 6.810 1.324 -5.953 1.00 0.00 O ATOM 128 CB PRO A 919 9.231 -0.676 -4.629 1.00 0.00 C ATOM 129 CG PRO A 919 9.471 -0.735 -3.160 1.00 0.00 C ATOM 130 CD PRO A 919 10.088 0.585 -2.788 1.00 0.00 C ATOM 0 HA PRO A 919 9.247 1.138 -5.888 1.00 0.00 H new ATOM 0 HB2 PRO A 919 8.407 -1.327 -4.922 1.00 0.00 H new ATOM 0 HB3 PRO A 919 10.109 -1.002 -5.187 1.00 0.00 H new ATOM 0 HG2 PRO A 919 8.539 -0.897 -2.618 1.00 0.00 H new ATOM 0 HG3 PRO A 919 10.135 -1.561 -2.906 1.00 0.00 H new ATOM 0 HD2 PRO A 919 9.795 0.898 -1.786 1.00 0.00 H new ATOM 0 HD3 PRO A 919 11.177 0.538 -2.801 1.00 0.00 H new ATOM 138 N CYS A 920 6.779 0.858 -3.752 1.00 0.00 N ATOM 139 CA CYS A 920 5.338 1.041 -3.621 1.00 0.00 C ATOM 140 C CYS A 920 5.016 2.076 -2.548 1.00 0.00 C ATOM 141 O CYS A 920 5.581 2.048 -1.454 1.00 0.00 O ATOM 142 CB CYS A 920 4.662 -0.289 -3.284 1.00 0.00 C ATOM 143 SG CYS A 920 4.189 -1.265 -4.731 1.00 0.00 S ATOM 0 H CYS A 920 7.252 0.604 -2.885 1.00 0.00 H new ATOM 0 HA CYS A 920 4.955 1.403 -4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 920 5.337 -0.880 -2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 920 3.772 -0.091 -2.686 1.00 0.00 H new ATOM 0 HG CYS A 920 3.628 -2.372 -4.343 1.00 0.00 H new ATOM 149 N LYS A 921 4.106 2.989 -2.868 1.00 0.00 N ATOM 150 CA LYS A 921 3.708 4.034 -1.932 1.00 0.00 C ATOM 151 C LYS A 921 2.191 4.088 -1.790 1.00 0.00 C ATOM 152 O LYS A 921 1.499 4.675 -2.623 1.00 0.00 O ATOM 153 CB LYS A 921 4.236 5.393 -2.398 1.00 0.00 C ATOM 154 CG LYS A 921 3.952 6.523 -1.424 1.00 0.00 C ATOM 155 CD LYS A 921 5.071 6.676 -0.407 1.00 0.00 C ATOM 156 CE LYS A 921 6.169 7.595 -0.920 1.00 0.00 C ATOM 157 NZ LYS A 921 7.206 6.847 -1.683 1.00 0.00 N ATOM 0 H LYS A 921 3.630 3.027 -3.769 1.00 0.00 H new ATOM 0 HA LYS A 921 4.138 3.798 -0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 921 5.312 5.321 -2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 921 3.790 5.635 -3.363 1.00 0.00 H new ATOM 0 HG2 LYS A 921 3.828 7.456 -1.974 1.00 0.00 H new ATOM 0 HG3 LYS A 921 3.012 6.331 -0.906 1.00 0.00 H new ATOM 0 HD2 LYS A 921 4.666 7.075 0.523 1.00 0.00 H new ATOM 0 HD3 LYS A 921 5.492 5.697 -0.178 1.00 0.00 H new ATOM 0 HE2 LYS A 921 5.731 8.363 -1.558 1.00 0.00 H new ATOM 0 HE3 LYS A 921 6.636 8.108 -0.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 921 8.109 7.361 -1.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 921 7.325 5.900 -1.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 921 6.909 6.757 -2.676 1.00 0.00 H new ATOM 171 N CYS A 922 1.678 3.473 -0.729 1.00 0.00 N ATOM 172 CA CYS A 922 0.242 3.452 -0.477 1.00 0.00 C ATOM 173 C CYS A 922 -0.333 4.865 -0.489 1.00 0.00 C ATOM 174 O CYS A 922 0.086 5.726 0.285 1.00 0.00 O ATOM 175 CB CYS A 922 -0.050 2.782 0.867 1.00 0.00 C ATOM 176 SG CYS A 922 -1.791 2.295 1.092 1.00 0.00 S ATOM 0 H CYS A 922 2.236 2.983 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 922 -0.234 2.879 -1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 922 0.579 1.897 0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 922 0.232 3.463 1.670 1.00 0.00 H new ATOM 181 N THR A 923 -1.298 5.098 -1.374 1.00 0.00 N ATOM 182 CA THR A 923 -1.931 6.405 -1.488 1.00 0.00 C ATOM 183 C THR A 923 -3.101 6.537 -0.520 1.00 0.00 C ATOM 184 O THR A 923 -3.462 7.641 -0.115 1.00 0.00 O ATOM 185 CB THR A 923 -2.434 6.662 -2.921 1.00 0.00 C ATOM 186 OG1 THR A 923 -1.393 6.383 -3.864 1.00 0.00 O ATOM 187 CG2 THR A 923 -2.898 8.102 -3.082 1.00 0.00 C ATOM 0 H THR A 923 -1.658 4.397 -2.022 1.00 0.00 H new ATOM 0 HA THR A 923 -1.172 7.146 -1.238 1.00 0.00 H new ATOM 0 HB THR A 923 -3.280 6.001 -3.109 1.00 0.00 H new ATOM 0 HG1 THR A 923 -1.722 6.547 -4.772 1.00 0.00 H new ATOM 0 HG21 THR A 923 -3.249 8.259 -4.102 1.00 0.00 H new ATOM 0 HG22 THR A 923 -3.711 8.303 -2.384 1.00 0.00 H new ATOM 0 HG23 THR A 923 -2.067 8.777 -2.876 1.00 0.00 H new ATOM 195 N GLU A 924 -3.689 5.402 -0.152 1.00 0.00 N ATOM 196 CA GLU A 924 -4.819 5.393 0.769 1.00 0.00 C ATOM 197 C GLU A 924 -4.480 6.144 2.054 1.00 0.00 C ATOM 198 O GLU A 924 -5.331 6.819 2.634 1.00 0.00 O ATOM 199 CB GLU A 924 -5.224 3.954 1.099 1.00 0.00 C ATOM 200 CG GLU A 924 -6.656 3.823 1.592 1.00 0.00 C ATOM 201 CD GLU A 924 -7.644 3.614 0.461 1.00 0.00 C ATOM 202 OE1 GLU A 924 -7.270 2.975 -0.544 1.00 0.00 O ATOM 203 OE2 GLU A 924 -8.793 4.089 0.583 1.00 0.00 O ATOM 0 H GLU A 924 -3.402 4.479 -0.477 1.00 0.00 H new ATOM 0 HA GLU A 924 -5.655 5.897 0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 924 -5.097 3.337 0.210 1.00 0.00 H new ATOM 0 HB3 GLU A 924 -4.549 3.561 1.859 1.00 0.00 H new ATOM 0 HG2 GLU A 924 -6.722 2.986 2.287 1.00 0.00 H new ATOM 0 HG3 GLU A 924 -6.929 4.720 2.147 1.00 0.00 H new ATOM 210 N CYS A 925 -3.232 6.022 2.492 1.00 0.00 N ATOM 211 CA CYS A 925 -2.779 6.688 3.707 1.00 0.00 C ATOM 212 C CYS A 925 -1.571 7.576 3.423 1.00 0.00 C ATOM 213 O CYS A 925 -1.442 8.664 3.983 1.00 0.00 O ATOM 214 CB CYS A 925 -2.425 5.655 4.778 1.00 0.00 C ATOM 215 SG CYS A 925 -1.319 4.329 4.197 1.00 0.00 S ATOM 0 H CYS A 925 -2.516 5.468 2.023 1.00 0.00 H new ATOM 0 HA CYS A 925 -3.592 7.316 4.071 1.00 0.00 H new ATOM 0 HB2 CYS A 925 -1.953 6.165 5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 925 -3.345 5.207 5.154 1.00 0.00 H new ATOM 220 N GLY A 926 -0.688 7.103 2.548 1.00 0.00 N ATOM 221 CA GLY A 926 0.497 7.866 2.205 1.00 0.00 C ATOM 222 C GLY A 926 1.764 7.257 2.773 1.00 0.00 C ATOM 223 O GLY A 926 2.781 7.937 2.910 1.00 0.00 O ATOM 0 H GLY A 926 -0.773 6.205 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 926 0.583 7.930 1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 926 0.389 8.885 2.577 1.00 0.00 H new ATOM 227 N LYS A 927 1.702 5.973 3.107 1.00 0.00 N ATOM 228 CA LYS A 927 2.852 5.271 3.665 1.00 0.00 C ATOM 229 C LYS A 927 3.709 4.665 2.558 1.00 0.00 C ATOM 230 O LYS A 927 3.213 4.358 1.475 1.00 0.00 O ATOM 231 CB LYS A 927 2.389 4.173 4.626 1.00 0.00 C ATOM 232 CG LYS A 927 3.468 3.715 5.592 1.00 0.00 C ATOM 233 CD LYS A 927 3.745 4.764 6.656 1.00 0.00 C ATOM 234 CE LYS A 927 4.458 4.163 7.858 1.00 0.00 C ATOM 235 NZ LYS A 927 4.931 5.212 8.804 1.00 0.00 N ATOM 0 H LYS A 927 0.867 5.397 3.001 1.00 0.00 H new ATOM 0 HA LYS A 927 3.456 5.994 4.214 1.00 0.00 H new ATOM 0 HB2 LYS A 927 1.534 4.537 5.196 1.00 0.00 H new ATOM 0 HB3 LYS A 927 2.044 3.316 4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 927 3.160 2.784 6.069 1.00 0.00 H new ATOM 0 HG3 LYS A 927 4.385 3.503 5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 927 4.354 5.562 6.232 1.00 0.00 H new ATOM 0 HD3 LYS A 927 2.806 5.216 6.977 1.00 0.00 H new ATOM 0 HE2 LYS A 927 3.783 3.483 8.378 1.00 0.00 H new ATOM 0 HE3 LYS A 927 5.308 3.571 7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 927 5.411 4.762 9.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 927 5.595 5.846 8.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 927 4.118 5.761 9.149 1.00 0.00 H new ATOM 249 N ALA A 928 4.996 4.493 2.840 1.00 0.00 N ATOM 250 CA ALA A 928 5.920 3.920 1.869 1.00 0.00 C ATOM 251 C ALA A 928 6.392 2.538 2.310 1.00 0.00 C ATOM 252 O ALA A 928 6.511 2.263 3.504 1.00 0.00 O ATOM 253 CB ALA A 928 7.111 4.845 1.663 1.00 0.00 C ATOM 0 H ALA A 928 5.422 4.742 3.732 1.00 0.00 H new ATOM 0 HA ALA A 928 5.391 3.810 0.922 1.00 0.00 H new ATOM 0 HB1 ALA A 928 7.792 4.404 0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 928 6.763 5.810 1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 928 7.632 4.984 2.610 1.00 0.00 H new ATOM 259 N PHE A 929 6.659 1.671 1.339 1.00 0.00 N ATOM 260 CA PHE A 929 7.116 0.317 1.627 1.00 0.00 C ATOM 261 C PHE A 929 8.242 -0.090 0.680 1.00 0.00 C ATOM 262 O PHE A 929 8.088 -0.044 -0.541 1.00 0.00 O ATOM 263 CB PHE A 929 5.955 -0.672 1.510 1.00 0.00 C ATOM 264 CG PHE A 929 4.947 -0.546 2.617 1.00 0.00 C ATOM 265 CD1 PHE A 929 5.107 -1.249 3.800 1.00 0.00 C ATOM 266 CD2 PHE A 929 3.840 0.275 2.474 1.00 0.00 C ATOM 267 CE1 PHE A 929 4.181 -1.136 4.820 1.00 0.00 C ATOM 268 CE2 PHE A 929 2.911 0.392 3.490 1.00 0.00 C ATOM 269 CZ PHE A 929 3.082 -0.313 4.665 1.00 0.00 C ATOM 0 H PHE A 929 6.567 1.882 0.345 1.00 0.00 H new ATOM 0 HA PHE A 929 7.498 0.299 2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 929 5.454 -0.520 0.554 1.00 0.00 H new ATOM 0 HB3 PHE A 929 6.352 -1.687 1.504 1.00 0.00 H new ATOM 0 HD1 PHE A 929 5.965 -1.893 3.927 1.00 0.00 H new ATOM 0 HD2 PHE A 929 3.702 0.830 1.558 1.00 0.00 H new ATOM 0 HE1 PHE A 929 4.316 -1.690 5.737 1.00 0.00 H new ATOM 0 HE2 PHE A 929 2.052 1.034 3.365 1.00 0.00 H new ATOM 0 HZ PHE A 929 2.358 -0.221 5.461 1.00 0.00 H new ATOM 279 N CYS A 930 9.373 -0.487 1.253 1.00 0.00 N ATOM 280 CA CYS A 930 10.527 -0.900 0.462 1.00 0.00 C ATOM 281 C CYS A 930 10.341 -2.317 -0.071 1.00 0.00 C ATOM 282 O CYS A 930 10.918 -2.688 -1.093 1.00 0.00 O ATOM 283 CB CYS A 930 11.802 -0.821 1.301 1.00 0.00 C ATOM 284 SG CYS A 930 13.323 -0.733 0.327 1.00 0.00 S ATOM 0 H CYS A 930 9.516 -0.532 2.262 1.00 0.00 H new ATOM 0 HA CYS A 930 10.617 -0.221 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 930 11.746 0.055 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 930 11.850 -1.694 1.952 1.00 0.00 H new ATOM 0 HG CYS A 930 14.347 -0.667 1.126 1.00 0.00 H new ATOM 290 N TRP A 931 9.533 -3.105 0.630 1.00 0.00 N ATOM 291 CA TRP A 931 9.273 -4.483 0.229 1.00 0.00 C ATOM 292 C TRP A 931 7.901 -4.610 -0.425 1.00 0.00 C ATOM 293 O TRP A 931 7.039 -3.747 -0.255 1.00 0.00 O ATOM 294 CB TRP A 931 9.362 -5.414 1.439 1.00 0.00 C ATOM 295 CG TRP A 931 10.769 -5.665 1.892 1.00 0.00 C ATOM 296 CD1 TRP A 931 11.627 -4.757 2.442 1.00 0.00 C ATOM 297 CD2 TRP A 931 11.480 -6.907 1.831 1.00 0.00 C ATOM 298 NE1 TRP A 931 12.829 -5.359 2.728 1.00 0.00 N ATOM 299 CE2 TRP A 931 12.764 -6.677 2.363 1.00 0.00 C ATOM 300 CE3 TRP A 931 11.156 -8.190 1.382 1.00 0.00 C ATOM 301 CZ2 TRP A 931 13.722 -7.684 2.455 1.00 0.00 C ATOM 302 CZ3 TRP A 931 12.108 -9.187 1.474 1.00 0.00 C ATOM 303 CH2 TRP A 931 13.378 -8.930 2.007 1.00 0.00 C ATOM 0 H TRP A 931 9.047 -2.813 1.478 1.00 0.00 H new ATOM 0 HA TRP A 931 10.031 -4.772 -0.499 1.00 0.00 H new ATOM 0 HB2 TRP A 931 8.794 -4.983 2.263 1.00 0.00 H new ATOM 0 HB3 TRP A 931 8.892 -6.366 1.192 1.00 0.00 H new ATOM 0 HD1 TRP A 931 11.395 -3.718 2.625 1.00 0.00 H new ATOM 0 HE1 TRP A 931 13.638 -4.899 3.145 1.00 0.00 H new ATOM 0 HE3 TRP A 931 10.179 -8.398 0.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 931 14.702 -7.488 2.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 931 11.869 -10.182 1.129 1.00 0.00 H new ATOM 0 HH2 TRP A 931 14.100 -9.731 2.065 1.00 0.00 H new ATOM 314 N LYS A 932 7.704 -5.690 -1.173 1.00 0.00 N ATOM 315 CA LYS A 932 6.436 -5.931 -1.851 1.00 0.00 C ATOM 316 C LYS A 932 5.493 -6.743 -0.969 1.00 0.00 C ATOM 317 O LYS A 932 4.337 -6.368 -0.771 1.00 0.00 O ATOM 318 CB LYS A 932 6.673 -6.664 -3.173 1.00 0.00 C ATOM 319 CG LYS A 932 5.411 -6.855 -3.997 1.00 0.00 C ATOM 320 CD LYS A 932 5.720 -6.911 -5.484 1.00 0.00 C ATOM 321 CE LYS A 932 4.572 -7.527 -6.269 1.00 0.00 C ATOM 322 NZ LYS A 932 4.698 -9.008 -6.366 1.00 0.00 N ATOM 0 H LYS A 932 8.407 -6.413 -1.325 1.00 0.00 H new ATOM 0 HA LYS A 932 5.972 -4.966 -2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 932 7.401 -6.107 -3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 932 7.112 -7.640 -2.964 1.00 0.00 H new ATOM 0 HG2 LYS A 932 4.913 -7.775 -3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 932 4.718 -6.037 -3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 932 5.917 -5.905 -5.854 1.00 0.00 H new ATOM 0 HD3 LYS A 932 6.627 -7.493 -5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 932 3.627 -7.274 -5.789 1.00 0.00 H new ATOM 0 HE3 LYS A 932 4.546 -7.098 -7.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 932 3.897 -9.390 -6.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 932 5.588 -9.250 -6.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 932 4.697 -9.420 -5.411 1.00 0.00 H new ATOM 336 N SER A 933 5.994 -7.855 -0.441 1.00 0.00 N ATOM 337 CA SER A 933 5.194 -8.721 0.418 1.00 0.00 C ATOM 338 C SER A 933 4.685 -7.957 1.636 1.00 0.00 C ATOM 339 O SER A 933 3.642 -8.289 2.198 1.00 0.00 O ATOM 340 CB SER A 933 6.018 -9.929 0.867 1.00 0.00 C ATOM 341 OG SER A 933 5.373 -10.622 1.922 1.00 0.00 O ATOM 0 H SER A 933 6.950 -8.178 -0.593 1.00 0.00 H new ATOM 0 HA SER A 933 4.335 -9.069 -0.156 1.00 0.00 H new ATOM 0 HB2 SER A 933 6.170 -10.603 0.024 1.00 0.00 H new ATOM 0 HB3 SER A 933 7.004 -9.599 1.194 1.00 0.00 H new ATOM 0 HG SER A 933 5.919 -11.391 2.190 1.00 0.00 H new ATOM 347 N GLN A 934 5.429 -6.931 2.037 1.00 0.00 N ATOM 348 CA GLN A 934 5.053 -6.120 3.189 1.00 0.00 C ATOM 349 C GLN A 934 3.785 -5.323 2.903 1.00 0.00 C ATOM 350 O GLN A 934 2.962 -5.105 3.794 1.00 0.00 O ATOM 351 CB GLN A 934 6.192 -5.170 3.564 1.00 0.00 C ATOM 352 CG GLN A 934 7.293 -5.832 4.378 1.00 0.00 C ATOM 353 CD GLN A 934 6.806 -6.324 5.726 1.00 0.00 C ATOM 354 OE1 GLN A 934 6.222 -5.567 6.503 1.00 0.00 O ATOM 355 NE2 GLN A 934 7.043 -7.599 6.013 1.00 0.00 N ATOM 0 H GLN A 934 6.295 -6.642 1.582 1.00 0.00 H new ATOM 0 HA GLN A 934 4.858 -6.791 4.026 1.00 0.00 H new ATOM 0 HB2 GLN A 934 6.624 -4.756 2.653 1.00 0.00 H new ATOM 0 HB3 GLN A 934 5.784 -4.334 4.132 1.00 0.00 H new ATOM 0 HG2 GLN A 934 7.701 -6.671 3.815 1.00 0.00 H new ATOM 0 HG3 GLN A 934 8.107 -5.122 4.527 1.00 0.00 H new ATOM 0 HE21 GLN A 934 7.530 -8.191 5.340 1.00 0.00 H new ATOM 0 HE22 GLN A 934 6.738 -7.986 6.906 1.00 0.00 H new ATOM 364 N LEU A 935 3.632 -4.891 1.656 1.00 0.00 N ATOM 365 CA LEU A 935 2.463 -4.118 1.252 1.00 0.00 C ATOM 366 C LEU A 935 1.233 -5.012 1.134 1.00 0.00 C ATOM 367 O LEU A 935 0.117 -4.594 1.445 1.00 0.00 O ATOM 368 CB LEU A 935 2.727 -3.415 -0.080 1.00 0.00 C ATOM 369 CG LEU A 935 1.623 -2.482 -0.577 1.00 0.00 C ATOM 370 CD1 LEU A 935 1.595 -1.203 0.245 1.00 0.00 C ATOM 371 CD2 LEU A 935 1.817 -2.165 -2.053 1.00 0.00 C ATOM 0 H LEU A 935 4.303 -5.063 0.907 1.00 0.00 H new ATOM 0 HA LEU A 935 2.271 -3.368 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 935 3.648 -2.839 0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 935 2.902 -4.176 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 935 0.665 -2.988 -0.457 1.00 0.00 H new ATOM 0 HD11 LEU A 935 0.803 -0.551 -0.123 1.00 0.00 H new ATOM 0 HD12 LEU A 935 1.408 -1.447 1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 935 2.554 -0.693 0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 935 1.022 -1.500 -2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 935 2.782 -1.679 -2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 935 1.786 -3.089 -2.631 1.00 0.00 H new ATOM 383 N ILE A 936 1.445 -6.245 0.685 1.00 0.00 N ATOM 384 CA ILE A 936 0.354 -7.198 0.529 1.00 0.00 C ATOM 385 C ILE A 936 -0.422 -7.364 1.831 1.00 0.00 C ATOM 386 O ILE A 936 -1.609 -7.688 1.821 1.00 0.00 O ATOM 387 CB ILE A 936 0.871 -8.576 0.073 1.00 0.00 C ATOM 388 CG1 ILE A 936 1.640 -8.446 -1.244 1.00 0.00 C ATOM 389 CG2 ILE A 936 -0.285 -9.553 -0.076 1.00 0.00 C ATOM 390 CD1 ILE A 936 2.304 -9.732 -1.685 1.00 0.00 C ATOM 0 H ILE A 936 2.362 -6.607 0.423 1.00 0.00 H new ATOM 0 HA ILE A 936 -0.309 -6.796 -0.237 1.00 0.00 H new ATOM 0 HB ILE A 936 1.551 -8.962 0.832 1.00 0.00 H new ATOM 0 HG12 ILE A 936 0.955 -8.114 -2.024 1.00 0.00 H new ATOM 0 HG13 ILE A 936 2.400 -7.672 -1.137 1.00 0.00 H new ATOM 0 HG21 ILE A 936 0.097 -10.522 -0.399 1.00 0.00 H new ATOM 0 HG22 ILE A 936 -0.793 -9.664 0.882 1.00 0.00 H new ATOM 0 HG23 ILE A 936 -0.988 -9.174 -0.818 1.00 0.00 H new ATOM 0 HD11 ILE A 936 2.830 -9.566 -2.625 1.00 0.00 H new ATOM 0 HD12 ILE A 936 3.014 -10.055 -0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 936 1.547 -10.503 -1.825 1.00 0.00 H new ATOM 402 N MET A 937 0.257 -7.139 2.951 1.00 0.00 N ATOM 403 CA MET A 937 -0.369 -7.261 4.262 1.00 0.00 C ATOM 404 C MET A 937 -0.886 -5.909 4.745 1.00 0.00 C ATOM 405 O MET A 937 -1.826 -5.840 5.537 1.00 0.00 O ATOM 406 CB MET A 937 0.625 -7.832 5.275 1.00 0.00 C ATOM 407 CG MET A 937 1.027 -9.269 4.987 1.00 0.00 C ATOM 408 SD MET A 937 -0.344 -10.425 5.177 1.00 0.00 S ATOM 409 CE MET A 937 0.188 -11.759 4.107 1.00 0.00 C ATOM 0 H MET A 937 1.241 -6.871 2.977 1.00 0.00 H new ATOM 0 HA MET A 937 -1.215 -7.942 4.171 1.00 0.00 H new ATOM 0 HB2 MET A 937 1.519 -7.208 5.286 1.00 0.00 H new ATOM 0 HB3 MET A 937 0.187 -7.779 6.272 1.00 0.00 H new ATOM 0 HG2 MET A 937 1.416 -9.337 3.971 1.00 0.00 H new ATOM 0 HG3 MET A 937 1.836 -9.557 5.658 1.00 0.00 H new ATOM 0 HE1 MET A 937 -0.558 -12.554 4.118 1.00 0.00 H new ATOM 0 HE2 MET A 937 0.305 -11.385 3.090 1.00 0.00 H new ATOM 0 HE3 MET A 937 1.141 -12.151 4.461 1.00 0.00 H new ATOM 419 N HIS A 938 -0.265 -4.837 4.263 1.00 0.00 N ATOM 420 CA HIS A 938 -0.663 -3.487 4.646 1.00 0.00 C ATOM 421 C HIS A 938 -2.091 -3.193 4.197 1.00 0.00 C ATOM 422 O HIS A 938 -2.788 -2.381 4.805 1.00 0.00 O ATOM 423 CB HIS A 938 0.296 -2.459 4.044 1.00 0.00 C ATOM 424 CG HIS A 938 -0.146 -1.042 4.238 1.00 0.00 C ATOM 425 ND1 HIS A 938 -0.142 -0.413 5.465 1.00 0.00 N ATOM 426 CD2 HIS A 938 -0.607 -0.128 3.351 1.00 0.00 C ATOM 427 CE1 HIS A 938 -0.582 0.824 5.325 1.00 0.00 C ATOM 428 NE2 HIS A 938 -0.870 1.023 4.052 1.00 0.00 N ATOM 0 H HIS A 938 0.515 -4.877 3.607 1.00 0.00 H new ATOM 0 HA HIS A 938 -0.622 -3.418 5.733 1.00 0.00 H new ATOM 0 HB2 HIS A 938 1.281 -2.588 4.492 1.00 0.00 H new ATOM 0 HB3 HIS A 938 0.402 -2.655 2.977 1.00 0.00 H new ATOM 0 HD1 HIS A 938 0.155 -0.837 6.344 1.00 0.00 H new ATOM 0 HD2 HIS A 938 -0.742 -0.277 2.290 1.00 0.00 H new ATOM 0 HE1 HIS A 938 -0.688 1.550 6.118 1.00 0.00 H new ATOM 436 N GLN A 939 -2.518 -3.858 3.128 1.00 0.00 N ATOM 437 CA GLN A 939 -3.863 -3.666 2.597 1.00 0.00 C ATOM 438 C GLN A 939 -4.915 -4.133 3.597 1.00 0.00 C ATOM 439 O GLN A 939 -6.029 -3.609 3.631 1.00 0.00 O ATOM 440 CB GLN A 939 -4.025 -4.422 1.277 1.00 0.00 C ATOM 441 CG GLN A 939 -3.535 -3.645 0.066 1.00 0.00 C ATOM 442 CD GLN A 939 -3.998 -4.252 -1.243 1.00 0.00 C ATOM 443 OE1 GLN A 939 -5.108 -4.776 -1.340 1.00 0.00 O ATOM 444 NE2 GLN A 939 -3.147 -4.184 -2.261 1.00 0.00 N ATOM 0 H GLN A 939 -1.953 -4.533 2.613 1.00 0.00 H new ATOM 0 HA GLN A 939 -4.007 -2.601 2.418 1.00 0.00 H new ATOM 0 HB2 GLN A 939 -3.480 -5.364 1.338 1.00 0.00 H new ATOM 0 HB3 GLN A 939 -5.077 -4.671 1.137 1.00 0.00 H new ATOM 0 HG2 GLN A 939 -3.890 -2.617 0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 939 -2.446 -3.607 0.080 1.00 0.00 H new ATOM 0 HE21 GLN A 939 -2.237 -3.741 -2.136 1.00 0.00 H new ATOM 0 HE22 GLN A 939 -3.404 -4.575 -3.167 1.00 0.00 H new ATOM 453 N ARG A 940 -4.555 -5.120 4.410 1.00 0.00 N ATOM 454 CA ARG A 940 -5.469 -5.659 5.410 1.00 0.00 C ATOM 455 C ARG A 940 -5.994 -4.552 6.319 1.00 0.00 C ATOM 456 O ARG A 940 -7.181 -4.511 6.644 1.00 0.00 O ATOM 457 CB ARG A 940 -4.769 -6.731 6.247 1.00 0.00 C ATOM 458 CG ARG A 940 -5.724 -7.586 7.064 1.00 0.00 C ATOM 459 CD ARG A 940 -5.152 -8.972 7.318 1.00 0.00 C ATOM 460 NE ARG A 940 -6.090 -9.827 8.041 1.00 0.00 N ATOM 461 CZ ARG A 940 -6.333 -9.715 9.342 1.00 0.00 C ATOM 462 NH1 ARG A 940 -5.712 -8.789 10.059 1.00 0.00 N ATOM 463 NH2 ARG A 940 -7.201 -10.530 9.929 1.00 0.00 N ATOM 0 H ARG A 940 -3.636 -5.563 4.396 1.00 0.00 H new ATOM 0 HA ARG A 940 -6.314 -6.109 4.888 1.00 0.00 H new ATOM 0 HB2 ARG A 940 -4.192 -7.377 5.585 1.00 0.00 H new ATOM 0 HB3 ARG A 940 -4.060 -6.249 6.920 1.00 0.00 H new ATOM 0 HG2 ARG A 940 -5.930 -7.096 8.016 1.00 0.00 H new ATOM 0 HG3 ARG A 940 -6.675 -7.674 6.539 1.00 0.00 H new ATOM 0 HD2 ARG A 940 -4.896 -9.438 6.367 1.00 0.00 H new ATOM 0 HD3 ARG A 940 -4.228 -8.884 7.889 1.00 0.00 H new ATOM 0 HE ARG A 940 -6.585 -10.549 7.518 1.00 0.00 H new ATOM 0 HH11 ARG A 940 -5.045 -8.160 9.612 1.00 0.00 H new ATOM 0 HH12 ARG A 940 -5.901 -8.706 11.058 1.00 0.00 H new ATOM 0 HH21 ARG A 940 -7.682 -11.243 9.381 1.00 0.00 H new ATOM 0 HH22 ARG A 940 -7.387 -10.443 10.928 1.00 0.00 H new ATOM 477 N THR A 941 -5.102 -3.654 6.727 1.00 0.00 N ATOM 478 CA THR A 941 -5.474 -2.548 7.599 1.00 0.00 C ATOM 479 C THR A 941 -6.556 -1.685 6.961 1.00 0.00 C ATOM 480 O THR A 941 -7.350 -1.051 7.657 1.00 0.00 O ATOM 481 CB THR A 941 -4.258 -1.663 7.934 1.00 0.00 C ATOM 482 OG1 THR A 941 -3.821 -0.968 6.762 1.00 0.00 O ATOM 483 CG2 THR A 941 -3.116 -2.500 8.490 1.00 0.00 C ATOM 0 H THR A 941 -4.116 -3.672 6.467 1.00 0.00 H new ATOM 0 HA THR A 941 -5.859 -2.987 8.519 1.00 0.00 H new ATOM 0 HB THR A 941 -4.560 -0.941 8.692 1.00 0.00 H new ATOM 0 HG1 THR A 941 -3.458 -1.610 6.117 1.00 0.00 H new ATOM 0 HG21 THR A 941 -2.269 -1.853 8.719 1.00 0.00 H new ATOM 0 HG22 THR A 941 -3.444 -3.004 9.399 1.00 0.00 H new ATOM 0 HG23 THR A 941 -2.816 -3.243 7.751 1.00 0.00 H new ATOM 491 N HIS A 942 -6.583 -1.664 5.632 1.00 0.00 N ATOM 492 CA HIS A 942 -7.570 -0.878 4.899 1.00 0.00 C ATOM 493 C HIS A 942 -8.792 -1.725 4.556 1.00 0.00 C ATOM 494 O HIS A 942 -8.867 -2.317 3.479 1.00 0.00 O ATOM 495 CB HIS A 942 -6.953 -0.310 3.621 1.00 0.00 C ATOM 496 CG HIS A 942 -5.770 0.575 3.869 1.00 0.00 C ATOM 497 ND1 HIS A 942 -5.750 1.548 4.845 1.00 0.00 N ATOM 498 CD2 HIS A 942 -4.562 0.629 3.261 1.00 0.00 C ATOM 499 CE1 HIS A 942 -4.581 2.163 4.827 1.00 0.00 C ATOM 500 NE2 HIS A 942 -3.841 1.624 3.875 1.00 0.00 N ATOM 0 H HIS A 942 -5.933 -2.182 5.041 1.00 0.00 H new ATOM 0 HA HIS A 942 -7.889 -0.053 5.537 1.00 0.00 H new ATOM 0 HB2 HIS A 942 -6.650 -1.135 2.976 1.00 0.00 H new ATOM 0 HB3 HIS A 942 -7.712 0.255 3.081 1.00 0.00 H new ATOM 0 HD1 HIS A 942 -6.518 1.760 5.482 1.00 0.00 H new ATOM 0 HD2 HIS A 942 -4.227 0.006 2.445 1.00 0.00 H new ATOM 0 HE1 HIS A 942 -4.281 2.969 5.480 1.00 0.00 H new ATOM 508 N VAL A 943 -9.747 -1.778 5.479 1.00 0.00 N ATOM 509 CA VAL A 943 -10.966 -2.552 5.274 1.00 0.00 C ATOM 510 C VAL A 943 -11.824 -1.943 4.171 1.00 0.00 C ATOM 511 O VAL A 943 -12.124 -0.749 4.191 1.00 0.00 O ATOM 512 CB VAL A 943 -11.798 -2.642 6.567 1.00 0.00 C ATOM 513 CG1 VAL A 943 -13.055 -3.467 6.337 1.00 0.00 C ATOM 514 CG2 VAL A 943 -10.964 -3.229 7.696 1.00 0.00 C ATOM 0 H VAL A 943 -9.700 -1.294 6.376 1.00 0.00 H new ATOM 0 HA VAL A 943 -10.658 -3.555 4.979 1.00 0.00 H new ATOM 0 HB VAL A 943 -12.101 -1.635 6.855 1.00 0.00 H new ATOM 0 HG11 VAL A 943 -13.630 -3.519 7.262 1.00 0.00 H new ATOM 0 HG12 VAL A 943 -13.660 -3.000 5.560 1.00 0.00 H new ATOM 0 HG13 VAL A 943 -12.777 -4.474 6.025 1.00 0.00 H new ATOM 0 HG21 VAL A 943 -11.567 -3.286 8.602 1.00 0.00 H new ATOM 0 HG22 VAL A 943 -10.630 -4.229 7.419 1.00 0.00 H new ATOM 0 HG23 VAL A 943 -10.097 -2.594 7.876 1.00 0.00 H new ATOM 524 N ASP A 944 -12.218 -2.771 3.210 1.00 0.00 N ATOM 525 CA ASP A 944 -13.044 -2.315 2.098 1.00 0.00 C ATOM 526 C ASP A 944 -14.464 -2.010 2.566 1.00 0.00 C ATOM 527 O ASP A 944 -15.354 -2.855 2.472 1.00 0.00 O ATOM 528 CB ASP A 944 -13.075 -3.370 0.991 1.00 0.00 C ATOM 529 CG ASP A 944 -14.023 -3.002 -0.133 1.00 0.00 C ATOM 530 OD1 ASP A 944 -13.664 -2.128 -0.950 1.00 0.00 O ATOM 531 OD2 ASP A 944 -15.125 -3.587 -0.196 1.00 0.00 O ATOM 0 H ASP A 944 -11.979 -3.762 3.179 1.00 0.00 H new ATOM 0 HA ASP A 944 -12.605 -1.399 1.704 1.00 0.00 H new ATOM 0 HB2 ASP A 944 -12.071 -3.499 0.588 1.00 0.00 H new ATOM 0 HB3 ASP A 944 -13.374 -4.329 1.415 1.00 0.00 H new ATOM 536 N ASP A 945 -14.667 -0.798 3.072 1.00 0.00 N ATOM 537 CA ASP A 945 -15.978 -0.382 3.555 1.00 0.00 C ATOM 538 C ASP A 945 -16.701 0.459 2.507 1.00 0.00 C ATOM 539 O ASP A 945 -16.079 1.231 1.777 1.00 0.00 O ATOM 540 CB ASP A 945 -15.838 0.412 4.855 1.00 0.00 C ATOM 541 CG ASP A 945 -17.087 0.345 5.712 1.00 0.00 C ATOM 542 OD1 ASP A 945 -18.093 0.988 5.345 1.00 0.00 O ATOM 543 OD2 ASP A 945 -17.058 -0.351 6.748 1.00 0.00 O ATOM 0 H ASP A 945 -13.941 -0.087 3.158 1.00 0.00 H new ATOM 0 HA ASP A 945 -16.568 -1.278 3.747 1.00 0.00 H new ATOM 0 HB2 ASP A 945 -14.990 0.028 5.423 1.00 0.00 H new ATOM 0 HB3 ASP A 945 -15.618 1.453 4.619 1.00 0.00 H new ATOM 548 N LYS A 946 -18.019 0.303 2.437 1.00 0.00 N ATOM 549 CA LYS A 946 -18.829 1.047 1.479 1.00 0.00 C ATOM 550 C LYS A 946 -19.794 1.986 2.196 1.00 0.00 C ATOM 551 O LYS A 946 -21.005 1.763 2.200 1.00 0.00 O ATOM 552 CB LYS A 946 -19.609 0.083 0.583 1.00 0.00 C ATOM 553 CG LYS A 946 -18.757 -0.580 -0.485 1.00 0.00 C ATOM 554 CD LYS A 946 -19.583 -1.502 -1.366 1.00 0.00 C ATOM 555 CE LYS A 946 -18.877 -1.799 -2.680 1.00 0.00 C ATOM 556 NZ LYS A 946 -17.666 -2.641 -2.481 1.00 0.00 N ATOM 0 H LYS A 946 -18.549 -0.333 3.033 1.00 0.00 H new ATOM 0 HA LYS A 946 -18.159 1.646 0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 946 -20.064 -0.689 1.204 1.00 0.00 H new ATOM 0 HB3 LYS A 946 -20.423 0.626 0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 946 -18.284 0.185 -1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 946 -17.957 -1.149 -0.012 1.00 0.00 H new ATOM 0 HD2 LYS A 946 -19.777 -2.435 -0.837 1.00 0.00 H new ATOM 0 HD3 LYS A 946 -20.551 -1.043 -1.568 1.00 0.00 H new ATOM 0 HE2 LYS A 946 -19.565 -2.307 -3.355 1.00 0.00 H new ATOM 0 HE3 LYS A 946 -18.593 -0.862 -3.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 946 -17.213 -2.821 -3.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 946 -16.998 -2.146 -1.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 946 -17.940 -3.546 -2.047 1.00 0.00 H new ATOM 570 N HIS A 947 -19.250 3.038 2.800 1.00 0.00 N ATOM 571 CA HIS A 947 -20.064 4.012 3.518 1.00 0.00 C ATOM 572 C HIS A 947 -20.151 5.324 2.743 1.00 0.00 C ATOM 573 O HIS A 947 -19.163 5.786 2.173 1.00 0.00 O ATOM 574 CB HIS A 947 -19.484 4.266 4.909 1.00 0.00 C ATOM 575 CG HIS A 947 -20.403 5.030 5.811 1.00 0.00 C ATOM 576 ND1 HIS A 947 -19.985 6.087 6.593 1.00 0.00 N ATOM 577 CD2 HIS A 947 -21.728 4.887 6.052 1.00 0.00 C ATOM 578 CE1 HIS A 947 -21.012 6.559 7.277 1.00 0.00 C ATOM 579 NE2 HIS A 947 -22.081 5.849 6.967 1.00 0.00 N ATOM 0 H HIS A 947 -18.250 3.237 2.806 1.00 0.00 H new ATOM 0 HA HIS A 947 -21.069 3.603 3.621 1.00 0.00 H new ATOM 0 HB2 HIS A 947 -19.244 3.310 5.374 1.00 0.00 H new ATOM 0 HB3 HIS A 947 -18.548 4.815 4.808 1.00 0.00 H new ATOM 0 HD2 HIS A 947 -22.385 4.154 5.608 1.00 0.00 H new ATOM 0 HE1 HIS A 947 -20.982 7.385 7.972 1.00 0.00 H new ATOM 0 HE2 HIS A 947 -23.017 5.992 7.346 1.00 0.00 H new ATOM 587 N SER A 948 -21.340 5.918 2.726 1.00 0.00 N ATOM 588 CA SER A 948 -21.557 7.173 2.017 1.00 0.00 C ATOM 589 C SER A 948 -21.702 8.333 2.998 1.00 0.00 C ATOM 590 O SER A 948 -22.705 8.444 3.702 1.00 0.00 O ATOM 591 CB SER A 948 -22.804 7.077 1.136 1.00 0.00 C ATOM 592 OG SER A 948 -22.875 8.166 0.232 1.00 0.00 O ATOM 0 H SER A 948 -22.168 5.550 3.195 1.00 0.00 H new ATOM 0 HA SER A 948 -20.688 7.360 1.386 1.00 0.00 H new ATOM 0 HB2 SER A 948 -22.789 6.139 0.580 1.00 0.00 H new ATOM 0 HB3 SER A 948 -23.696 7.062 1.763 1.00 0.00 H new ATOM 0 HG SER A 948 -23.680 8.080 -0.321 1.00 0.00 H new ATOM 598 N GLY A 949 -20.691 9.196 3.038 1.00 0.00 N ATOM 599 CA GLY A 949 -20.725 10.336 3.935 1.00 0.00 C ATOM 600 C GLY A 949 -19.651 11.357 3.615 1.00 0.00 C ATOM 601 O GLY A 949 -19.927 12.437 3.093 1.00 0.00 O ATOM 0 H GLY A 949 -19.850 9.126 2.465 1.00 0.00 H new ATOM 0 HA2 GLY A 949 -21.704 10.812 3.876 1.00 0.00 H new ATOM 0 HA3 GLY A 949 -20.600 9.991 4.961 1.00 0.00 H new ATOM 605 N PRO A 950 -18.393 11.018 3.934 1.00 0.00 N ATOM 606 CA PRO A 950 -17.249 11.900 3.687 1.00 0.00 C ATOM 607 C PRO A 950 -16.938 12.045 2.202 1.00 0.00 C ATOM 608 O PRO A 950 -16.832 11.053 1.480 1.00 0.00 O ATOM 609 CB PRO A 950 -16.096 11.197 4.409 1.00 0.00 C ATOM 610 CG PRO A 950 -16.491 9.761 4.443 1.00 0.00 C ATOM 611 CD PRO A 950 -17.991 9.747 4.559 1.00 0.00 C ATOM 0 HA PRO A 950 -17.434 12.915 4.038 1.00 0.00 H new ATOM 0 HB2 PRO A 950 -15.154 11.336 3.879 1.00 0.00 H new ATOM 0 HB3 PRO A 950 -15.958 11.594 5.415 1.00 0.00 H new ATOM 0 HG2 PRO A 950 -16.165 9.245 3.540 1.00 0.00 H new ATOM 0 HG3 PRO A 950 -16.029 9.249 5.287 1.00 0.00 H new ATOM 0 HD2 PRO A 950 -18.426 8.891 4.044 1.00 0.00 H new ATOM 0 HD3 PRO A 950 -18.313 9.691 5.599 1.00 0.00 H new ATOM 619 N SER A 951 -16.791 13.287 1.750 1.00 0.00 N ATOM 620 CA SER A 951 -16.496 13.561 0.349 1.00 0.00 C ATOM 621 C SER A 951 -14.993 13.707 0.130 1.00 0.00 C ATOM 622 O SER A 951 -14.524 14.729 -0.370 1.00 0.00 O ATOM 623 CB SER A 951 -17.215 14.832 -0.106 1.00 0.00 C ATOM 624 OG SER A 951 -18.613 14.621 -0.202 1.00 0.00 O ATOM 0 H SER A 951 -16.872 14.119 2.334 1.00 0.00 H new ATOM 0 HA SER A 951 -16.852 12.719 -0.244 1.00 0.00 H new ATOM 0 HB2 SER A 951 -17.014 15.639 0.598 1.00 0.00 H new ATOM 0 HB3 SER A 951 -16.825 15.148 -1.073 1.00 0.00 H new ATOM 0 HG SER A 951 -19.050 15.449 -0.493 1.00 0.00 H new ATOM 630 N SER A 952 -14.243 12.676 0.507 1.00 0.00 N ATOM 631 CA SER A 952 -12.793 12.690 0.356 1.00 0.00 C ATOM 632 C SER A 952 -12.343 11.645 -0.661 1.00 0.00 C ATOM 633 O SER A 952 -12.169 10.474 -0.329 1.00 0.00 O ATOM 634 CB SER A 952 -12.116 12.431 1.703 1.00 0.00 C ATOM 635 OG SER A 952 -12.703 13.215 2.728 1.00 0.00 O ATOM 0 H SER A 952 -14.616 11.821 0.919 1.00 0.00 H new ATOM 0 HA SER A 952 -12.500 13.675 -0.006 1.00 0.00 H new ATOM 0 HB2 SER A 952 -12.198 11.374 1.957 1.00 0.00 H new ATOM 0 HB3 SER A 952 -11.053 12.660 1.629 1.00 0.00 H new ATOM 0 HG SER A 952 -12.254 13.030 3.579 1.00 0.00 H new ATOM 641 N GLY A 953 -12.157 12.080 -1.904 1.00 0.00 N ATOM 642 CA GLY A 953 -11.729 11.171 -2.951 1.00 0.00 C ATOM 643 C GLY A 953 -11.839 11.786 -4.333 1.00 0.00 C ATOM 644 O GLY A 953 -12.488 11.201 -5.199 1.00 0.00 O ATOM 0 H GLY A 953 -12.295 13.045 -2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 953 -10.696 10.874 -2.770 1.00 0.00 H new ATOM 0 HA3 GLY A 953 -12.333 10.265 -2.911 1.00 0.00 H new TER 648 GLY A 953 HETATM 649 ZN ZN A 201 -2.155 2.445 3.382 1.00 0.00 ZN