USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 375 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 1 GLY N :NH3+ -117:sc= 0.093 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0329 USER MOD Single : A 786 SER OG : rot 78:sc= -2.43! USER MOD Single : A 788 SER OG : rot 180:sc= 0 USER MOD Single : A 793 LYS NZ :NH3+ -144:sc= 1.25 (180deg=1.12) USER MOD Single : A 794 LYS NZ :NH3+ 167:sc= -0.0226 (180deg=-0.168) USER MOD Single : A 796 ASN : amide:sc= -0.859 X(o=-0.86,f=-0.42) USER MOD Single : A 799 LYS NZ :NH3+ -165:sc= 1.18 (180deg=1.12) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ -159:sc= -0.0966 (180deg=-0.535) USER MOD Single : A 806 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 GLN :FLIP amide:sc= -0.156 F(o=-2.1,f=-0.16) USER MOD Single : A 815 SER OG : rot 180:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ 168:sc= -0.03 (180deg=-0.262) USER MOD Single : A 820 SER OG : rot 180:sc= 0.0122 USER MOD Single : A 821 MET CE :methyl -124:sc= -0.508 (180deg=-2.12!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.0415 USER MOD Single : A 825 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD Single : A 828 ASN : amide:sc= -0.0595 X(o=-0.059,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.456 4.646 6.949 1.00 12.46 N ATOM 2 CA GLY A 1 -18.802 5.604 6.028 1.00 11.79 C ATOM 3 C GLY A 1 -18.811 5.110 4.597 1.00 10.99 C ATOM 4 O GLY A 1 -19.314 4.021 4.317 1.00 10.97 O ATOM 0 H1 GLY A 1 -20.294 5.091 7.375 1.00 12.46 H new ATOM 0 H2 GLY A 1 -19.745 3.798 6.420 1.00 12.46 H new ATOM 0 H3 GLY A 1 -18.789 4.375 7.700 1.00 12.46 H new ATOM 0 HA2 GLY A 1 -19.312 6.566 6.083 1.00 11.79 H new ATOM 0 HA3 GLY A 1 -17.773 5.770 6.348 1.00 11.79 H new ATOM 10 N THR A 2 -18.251 5.898 3.693 1.00 10.53 N ATOM 11 CA THR A 2 -18.249 5.559 2.277 1.00 9.94 C ATOM 12 C THR A 2 -16.975 4.826 1.866 1.00 9.34 C ATOM 13 O THR A 2 -16.477 4.998 0.755 1.00 9.37 O ATOM 14 CB THR A 2 -18.418 6.824 1.417 1.00 10.31 C ATOM 15 OG1 THR A 2 -17.608 7.886 1.948 1.00 10.84 O ATOM 16 CG2 THR A 2 -19.876 7.257 1.379 1.00 10.05 C ATOM 0 H THR A 2 -17.790 6.780 3.915 1.00 10.53 H new ATOM 0 HA THR A 2 -19.092 4.889 2.109 1.00 9.94 H new ATOM 0 HB THR A 2 -18.097 6.597 0.400 1.00 10.31 H new ATOM 0 HG1 THR A 2 -17.718 8.688 1.396 1.00 10.84 H new ATOM 0 HG21 THR A 2 -19.974 8.153 0.766 1.00 10.05 H new ATOM 0 HG22 THR A 2 -20.482 6.458 0.952 1.00 10.05 H new ATOM 0 HG23 THR A 2 -20.218 7.471 2.391 1.00 10.05 H new ATOM 24 N ARG A 3 -16.451 4.008 2.767 1.00 9.06 N ATOM 25 CA ARG A 3 -15.267 3.216 2.478 1.00 8.71 C ATOM 26 C ARG A 3 -15.637 1.742 2.365 1.00 7.87 C ATOM 27 O ARG A 3 -15.950 1.091 3.365 1.00 7.62 O ATOM 28 CB ARG A 3 -14.211 3.422 3.564 1.00 9.23 C ATOM 29 CG ARG A 3 -13.689 4.849 3.643 1.00 9.75 C ATOM 30 CD ARG A 3 -12.676 5.013 4.762 1.00 10.61 C ATOM 31 NE ARG A 3 -11.509 4.150 4.587 1.00 11.26 N ATOM 32 CZ ARG A 3 -10.498 4.083 5.451 1.00 12.04 C ATOM 33 NH1 ARG A 3 -10.491 4.843 6.537 1.00 12.27 N ATOM 34 NH2 ARG A 3 -9.489 3.258 5.216 1.00 12.75 N ATOM 0 H ARG A 3 -16.829 3.876 3.705 1.00 9.06 H new ATOM 0 HA ARG A 3 -14.849 3.544 1.526 1.00 8.71 H new ATOM 0 HB2 ARG A 3 -14.636 3.145 4.529 1.00 9.23 H new ATOM 0 HB3 ARG A 3 -13.375 2.748 3.379 1.00 9.23 H new ATOM 0 HG2 ARG A 3 -13.230 5.122 2.693 1.00 9.75 H new ATOM 0 HG3 ARG A 3 -14.522 5.533 3.803 1.00 9.75 H new ATOM 0 HD2 ARG A 3 -12.352 6.053 4.806 1.00 10.61 H new ATOM 0 HD3 ARG A 3 -13.152 4.787 5.716 1.00 10.61 H new ATOM 0 HE ARG A 3 -11.467 3.564 3.753 1.00 11.26 H new ATOM 0 HH11 ARG A 3 -11.264 5.485 6.715 1.00 12.27 H new ATOM 0 HH12 ARG A 3 -9.713 4.786 7.194 1.00 12.27 H new ATOM 0 HH21 ARG A 3 -9.489 2.678 4.377 1.00 12.75 H new ATOM 0 HH22 ARG A 3 -8.712 3.202 5.874 1.00 12.75 H new ATOM 48 N GLY A 783 -15.629 1.233 1.142 1.00 7.73 N ATOM 49 CA GLY A 783 -15.952 -0.160 0.913 1.00 7.29 C ATOM 50 C GLY A 783 -17.401 -0.364 0.511 1.00 7.97 C ATOM 51 O GLY A 783 -17.996 -1.398 0.816 1.00 8.50 O ATOM 0 H GLY A 783 -15.403 1.763 0.300 1.00 7.73 H new ATOM 0 HA2 GLY A 783 -15.303 -0.556 0.132 1.00 7.29 H new ATOM 0 HA3 GLY A 783 -15.746 -0.731 1.819 1.00 7.29 H new ATOM 55 N VAL A 784 -17.975 0.619 -0.176 1.00 8.24 N ATOM 56 CA VAL A 784 -19.363 0.522 -0.622 1.00 9.12 C ATOM 57 C VAL A 784 -19.450 -0.268 -1.924 1.00 9.30 C ATOM 58 O VAL A 784 -19.964 -1.386 -1.947 1.00 9.84 O ATOM 59 CB VAL A 784 -20.007 1.915 -0.819 1.00 9.81 C ATOM 60 CG1 VAL A 784 -21.464 1.786 -1.251 1.00 10.40 C ATOM 61 CG2 VAL A 784 -19.901 2.739 0.455 1.00 10.02 C ATOM 0 H VAL A 784 -17.505 1.487 -0.435 1.00 8.24 H new ATOM 0 HA VAL A 784 -19.915 0.002 0.161 1.00 9.12 H new ATOM 0 HB VAL A 784 -19.462 2.429 -1.610 1.00 9.81 H new ATOM 0 HG11 VAL A 784 -21.894 2.779 -1.383 1.00 10.40 H new ATOM 0 HG12 VAL A 784 -21.517 1.240 -2.193 1.00 10.40 H new ATOM 0 HG13 VAL A 784 -22.024 1.247 -0.487 1.00 10.40 H new ATOM 0 HG21 VAL A 784 -20.359 3.715 0.296 1.00 10.02 H new ATOM 0 HG22 VAL A 784 -20.416 2.224 1.266 1.00 10.02 H new ATOM 0 HG23 VAL A 784 -18.851 2.870 0.718 1.00 10.02 H new ATOM 71 N ASP A 785 -18.919 0.302 -2.996 1.00 9.09 N ATOM 72 CA ASP A 785 -18.909 -0.362 -4.299 1.00 9.49 C ATOM 73 C ASP A 785 -17.649 -1.207 -4.448 1.00 9.26 C ATOM 74 O ASP A 785 -16.991 -1.205 -5.490 1.00 9.79 O ATOM 75 CB ASP A 785 -18.998 0.671 -5.435 1.00 10.33 C ATOM 76 CG ASP A 785 -17.834 1.653 -5.450 1.00 10.81 C ATOM 77 OD1 ASP A 785 -17.908 2.684 -4.748 1.00 10.90 O ATOM 78 OD2 ASP A 785 -16.845 1.413 -6.172 1.00 11.27 O ATOM 0 H ASP A 785 -18.487 1.226 -2.993 1.00 9.09 H new ATOM 0 HA ASP A 785 -19.780 -1.015 -4.361 1.00 9.49 H new ATOM 0 HB2 ASP A 785 -19.035 0.148 -6.390 1.00 10.33 H new ATOM 0 HB3 ASP A 785 -19.931 1.226 -5.339 1.00 10.33 H new ATOM 83 N SER A 786 -17.312 -1.936 -3.401 1.00 8.72 N ATOM 84 CA SER A 786 -16.047 -2.640 -3.358 1.00 8.72 C ATOM 85 C SER A 786 -16.229 -4.137 -3.148 1.00 8.95 C ATOM 86 O SER A 786 -16.783 -4.572 -2.141 1.00 8.78 O ATOM 87 CB SER A 786 -15.207 -2.066 -2.225 1.00 8.32 C ATOM 88 OG SER A 786 -15.248 -0.652 -2.244 1.00 8.40 O ATOM 0 H SER A 786 -17.895 -2.055 -2.572 1.00 8.72 H new ATOM 0 HA SER A 786 -15.550 -2.505 -4.318 1.00 8.72 H new ATOM 0 HB2 SER A 786 -15.577 -2.433 -1.268 1.00 8.32 H new ATOM 0 HB3 SER A 786 -14.176 -2.407 -2.320 1.00 8.32 H new ATOM 0 HG SER A 786 -16.096 -0.344 -1.861 1.00 8.40 H new ATOM 94 N PRO A 787 -15.746 -4.945 -4.104 1.00 9.62 N ATOM 95 CA PRO A 787 -15.629 -6.390 -3.932 1.00 10.14 C ATOM 96 C PRO A 787 -14.502 -6.705 -2.960 1.00 9.98 C ATOM 97 O PRO A 787 -14.620 -7.571 -2.095 1.00 10.54 O ATOM 98 CB PRO A 787 -15.288 -6.911 -5.336 1.00 11.09 C ATOM 99 CG PRO A 787 -15.490 -5.754 -6.259 1.00 11.09 C ATOM 100 CD PRO A 787 -15.300 -4.518 -5.433 1.00 10.19 C ATOM 0 HA PRO A 787 -16.534 -6.845 -3.529 1.00 10.14 H new ATOM 0 HB2 PRO A 787 -14.260 -7.272 -5.380 1.00 11.09 H new ATOM 0 HB3 PRO A 787 -15.932 -7.747 -5.610 1.00 11.09 H new ATOM 0 HG2 PRO A 787 -14.777 -5.785 -7.083 1.00 11.09 H new ATOM 0 HG3 PRO A 787 -16.487 -5.778 -6.700 1.00 11.09 H new ATOM 0 HD2 PRO A 787 -14.260 -4.192 -5.425 1.00 10.19 H new ATOM 0 HD3 PRO A 787 -15.892 -3.684 -5.810 1.00 10.19 H new ATOM 108 N SER A 788 -13.412 -5.965 -3.107 1.00 9.44 N ATOM 109 CA SER A 788 -12.301 -6.035 -2.182 1.00 9.46 C ATOM 110 C SER A 788 -12.535 -5.066 -1.024 1.00 8.59 C ATOM 111 O SER A 788 -11.688 -4.223 -0.725 1.00 8.05 O ATOM 112 CB SER A 788 -10.995 -5.688 -2.905 1.00 9.78 C ATOM 113 OG SER A 788 -10.830 -6.483 -4.066 1.00 10.45 O ATOM 0 H SER A 788 -13.278 -5.302 -3.871 1.00 9.44 H new ATOM 0 HA SER A 788 -12.225 -7.049 -1.788 1.00 9.46 H new ATOM 0 HB2 SER A 788 -10.997 -4.633 -3.180 1.00 9.78 H new ATOM 0 HB3 SER A 788 -10.151 -5.841 -2.232 1.00 9.78 H new ATOM 0 HG SER A 788 -9.991 -6.242 -4.511 1.00 10.45 H new ATOM 119 N ALA A 789 -13.701 -5.181 -0.391 1.00 8.70 N ATOM 120 CA ALA A 789 -14.072 -4.303 0.714 1.00 8.24 C ATOM 121 C ALA A 789 -13.080 -4.426 1.861 1.00 7.43 C ATOM 122 O ALA A 789 -12.771 -3.444 2.537 1.00 7.05 O ATOM 123 CB ALA A 789 -15.481 -4.624 1.188 1.00 9.07 C ATOM 0 H ALA A 789 -14.407 -5.878 -0.627 1.00 8.70 H new ATOM 0 HA ALA A 789 -14.049 -3.273 0.359 1.00 8.24 H new ATOM 0 HB1 ALA A 789 -15.747 -3.963 2.013 1.00 9.07 H new ATOM 0 HB2 ALA A 789 -16.183 -4.480 0.367 1.00 9.07 H new ATOM 0 HB3 ALA A 789 -15.524 -5.660 1.525 1.00 9.07 H new ATOM 129 N GLU A 790 -12.564 -5.635 2.049 1.00 7.41 N ATOM 130 CA GLU A 790 -11.576 -5.903 3.085 1.00 6.85 C ATOM 131 C GLU A 790 -10.332 -5.058 2.885 1.00 6.15 C ATOM 132 O GLU A 790 -9.722 -4.594 3.842 1.00 5.57 O ATOM 133 CB GLU A 790 -11.185 -7.372 3.078 1.00 7.52 C ATOM 134 CG GLU A 790 -12.325 -8.307 3.432 1.00 8.34 C ATOM 135 CD GLU A 790 -11.885 -9.750 3.480 1.00 8.89 C ATOM 136 OE1 GLU A 790 -11.422 -10.193 4.548 1.00 9.04 O ATOM 137 OE2 GLU A 790 -11.983 -10.443 2.446 1.00 9.34 O ATOM 0 H GLU A 790 -12.817 -6.451 1.492 1.00 7.41 H new ATOM 0 HA GLU A 790 -12.027 -5.648 4.044 1.00 6.85 H new ATOM 0 HB2 GLU A 790 -10.806 -7.633 2.090 1.00 7.52 H new ATOM 0 HB3 GLU A 790 -10.369 -7.525 3.784 1.00 7.52 H new ATOM 0 HG2 GLU A 790 -12.739 -8.023 4.400 1.00 8.34 H new ATOM 0 HG3 GLU A 790 -13.124 -8.197 2.699 1.00 8.34 H new ATOM 144 N LEU A 791 -9.966 -4.850 1.631 1.00 6.47 N ATOM 145 CA LEU A 791 -8.796 -4.056 1.316 1.00 6.23 C ATOM 146 C LEU A 791 -9.195 -2.604 1.093 1.00 5.59 C ATOM 147 O LEU A 791 -8.458 -1.825 0.485 1.00 5.63 O ATOM 148 CB LEU A 791 -8.079 -4.620 0.089 1.00 7.19 C ATOM 149 CG LEU A 791 -7.545 -6.048 0.252 1.00 8.14 C ATOM 150 CD1 LEU A 791 -6.853 -6.508 -1.020 1.00 8.67 C ATOM 151 CD2 LEU A 791 -6.595 -6.131 1.440 1.00 8.68 C ATOM 0 H LEU A 791 -10.461 -5.219 0.820 1.00 6.47 H new ATOM 0 HA LEU A 791 -8.105 -4.098 2.158 1.00 6.23 H new ATOM 0 HB2 LEU A 791 -8.766 -4.599 -0.757 1.00 7.19 H new ATOM 0 HB3 LEU A 791 -7.246 -3.963 -0.161 1.00 7.19 H new ATOM 0 HG LEU A 791 -8.389 -6.711 0.441 1.00 8.14 H new ATOM 0 HD11 LEU A 791 -6.481 -7.524 -0.885 1.00 8.67 H new ATOM 0 HD12 LEU A 791 -7.562 -6.489 -1.847 1.00 8.67 H new ATOM 0 HD13 LEU A 791 -6.019 -5.842 -1.242 1.00 8.67 H new ATOM 0 HD21 LEU A 791 -6.226 -7.152 1.540 1.00 8.68 H new ATOM 0 HD22 LEU A 791 -5.755 -5.455 1.282 1.00 8.68 H new ATOM 0 HD23 LEU A 791 -7.124 -5.845 2.349 1.00 8.68 H new ATOM 163 N ASP A 792 -10.386 -2.277 1.583 1.00 5.35 N ATOM 164 CA ASP A 792 -10.923 -0.917 1.567 1.00 5.15 C ATOM 165 C ASP A 792 -10.959 -0.346 0.149 1.00 4.42 C ATOM 166 O ASP A 792 -10.583 0.808 -0.074 1.00 4.59 O ATOM 167 CB ASP A 792 -10.098 -0.017 2.495 1.00 5.99 C ATOM 168 CG ASP A 792 -10.849 1.228 2.923 1.00 6.61 C ATOM 169 OD1 ASP A 792 -11.968 1.093 3.460 1.00 7.10 O ATOM 170 OD2 ASP A 792 -10.315 2.342 2.751 1.00 6.86 O ATOM 0 H ASP A 792 -11.016 -2.957 2.009 1.00 5.35 H new ATOM 0 HA ASP A 792 -11.950 -0.952 1.930 1.00 5.15 H new ATOM 0 HB2 ASP A 792 -9.808 -0.583 3.380 1.00 5.99 H new ATOM 0 HB3 ASP A 792 -9.178 0.275 1.988 1.00 5.99 H new ATOM 175 N LYS A 793 -11.366 -1.191 -0.818 1.00 4.10 N ATOM 176 CA LYS A 793 -11.535 -0.782 -2.224 1.00 4.01 C ATOM 177 C LYS A 793 -10.187 -0.595 -2.924 1.00 3.58 C ATOM 178 O LYS A 793 -10.081 -0.716 -4.150 1.00 4.03 O ATOM 179 CB LYS A 793 -12.352 0.518 -2.301 1.00 4.28 C ATOM 180 CG LYS A 793 -12.455 1.129 -3.692 1.00 4.61 C ATOM 181 CD LYS A 793 -13.393 0.353 -4.602 1.00 5.21 C ATOM 182 CE LYS A 793 -13.460 0.988 -5.984 1.00 5.75 C ATOM 183 NZ LYS A 793 -14.496 0.364 -6.845 1.00 6.30 N ATOM 0 H LYS A 793 -11.586 -2.172 -0.647 1.00 4.10 H new ATOM 0 HA LYS A 793 -12.071 -1.579 -2.739 1.00 4.01 H new ATOM 0 HB2 LYS A 793 -13.358 0.320 -1.932 1.00 4.28 H new ATOM 0 HB3 LYS A 793 -11.905 1.251 -1.630 1.00 4.28 H new ATOM 0 HG2 LYS A 793 -12.805 2.158 -3.608 1.00 4.61 H new ATOM 0 HG3 LYS A 793 -11.464 1.165 -4.144 1.00 4.61 H new ATOM 0 HD2 LYS A 793 -13.052 -0.679 -4.688 1.00 5.21 H new ATOM 0 HD3 LYS A 793 -14.390 0.323 -4.163 1.00 5.21 H new ATOM 0 HE2 LYS A 793 -13.670 2.053 -5.882 1.00 5.75 H new ATOM 0 HE3 LYS A 793 -12.488 0.900 -6.469 1.00 5.75 H new ATOM 0 HZ1 LYS A 793 -14.159 0.335 -7.828 1.00 6.30 H new ATOM 0 HZ2 LYS A 793 -14.685 -0.604 -6.515 1.00 6.30 H new ATOM 0 HZ3 LYS A 793 -15.371 0.924 -6.796 1.00 6.30 H new ATOM 197 N LYS A 794 -9.163 -0.338 -2.120 1.00 3.13 N ATOM 198 CA LYS A 794 -7.870 0.118 -2.600 1.00 2.87 C ATOM 199 C LYS A 794 -8.072 1.389 -3.413 1.00 2.23 C ATOM 200 O LYS A 794 -7.592 1.515 -4.538 1.00 2.88 O ATOM 201 CB LYS A 794 -7.132 -0.942 -3.429 1.00 3.43 C ATOM 202 CG LYS A 794 -6.992 -2.290 -2.735 1.00 4.13 C ATOM 203 CD LYS A 794 -7.904 -3.341 -3.351 1.00 4.94 C ATOM 204 CE LYS A 794 -7.522 -3.642 -4.793 1.00 5.82 C ATOM 205 NZ LYS A 794 -6.168 -4.252 -4.899 1.00 6.55 N ATOM 0 H LYS A 794 -9.210 -0.442 -1.106 1.00 3.13 H new ATOM 0 HA LYS A 794 -7.239 0.316 -1.734 1.00 2.87 H new ATOM 0 HB2 LYS A 794 -7.662 -1.084 -4.371 1.00 3.43 H new ATOM 0 HB3 LYS A 794 -6.138 -0.568 -3.675 1.00 3.43 H new ATOM 0 HG2 LYS A 794 -5.957 -2.625 -2.798 1.00 4.13 H new ATOM 0 HG3 LYS A 794 -7.228 -2.180 -1.676 1.00 4.13 H new ATOM 0 HD2 LYS A 794 -7.853 -4.257 -2.762 1.00 4.94 H new ATOM 0 HD3 LYS A 794 -8.937 -2.994 -3.313 1.00 4.94 H new ATOM 0 HE2 LYS A 794 -8.258 -4.317 -5.229 1.00 5.82 H new ATOM 0 HE3 LYS A 794 -7.550 -2.721 -5.375 1.00 5.82 H new ATOM 0 HZ1 LYS A 794 -6.036 -4.640 -5.855 1.00 6.55 H new ATOM 0 HZ2 LYS A 794 -5.445 -3.527 -4.717 1.00 6.55 H new ATOM 0 HZ3 LYS A 794 -6.076 -5.016 -4.200 1.00 6.55 H new ATOM 219 N ALA A 795 -8.851 2.300 -2.852 1.00 1.46 N ATOM 220 CA ALA A 795 -9.065 3.611 -3.443 1.00 1.19 C ATOM 221 C ALA A 795 -7.848 4.497 -3.265 1.00 0.93 C ATOM 222 O ALA A 795 -7.199 4.911 -4.224 1.00 1.48 O ATOM 223 CB ALA A 795 -10.279 4.259 -2.810 1.00 1.56 C ATOM 0 H ALA A 795 -9.352 2.152 -1.976 1.00 1.46 H new ATOM 0 HA ALA A 795 -9.234 3.485 -4.513 1.00 1.19 H new ATOM 0 HB1 ALA A 795 -10.439 5.242 -3.253 1.00 1.56 H new ATOM 0 HB2 ALA A 795 -11.156 3.635 -2.983 1.00 1.56 H new ATOM 0 HB3 ALA A 795 -10.116 4.367 -1.738 1.00 1.56 H new ATOM 229 N ASN A 796 -7.551 4.764 -2.012 1.00 0.66 N ATOM 230 CA ASN A 796 -6.458 5.650 -1.632 1.00 0.56 C ATOM 231 C ASN A 796 -5.107 4.955 -1.753 1.00 0.43 C ATOM 232 O ASN A 796 -4.525 4.504 -0.764 1.00 0.44 O ATOM 233 CB ASN A 796 -6.677 6.182 -0.204 1.00 0.75 C ATOM 234 CG ASN A 796 -7.202 5.140 0.784 1.00 0.93 C ATOM 235 OD1 ASN A 796 -7.994 5.461 1.664 1.00 1.68 O ATOM 236 ND2 ASN A 796 -6.752 3.898 0.668 1.00 1.01 N ATOM 0 H ASN A 796 -8.060 4.373 -1.219 1.00 0.66 H new ATOM 0 HA ASN A 796 -6.451 6.494 -2.322 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.734 6.578 0.172 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.380 7.014 -0.243 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -7.064 3.179 1.321 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -6.094 3.661 -0.074 1.00 1.01 H new ATOM 243 N LEU A 797 -4.627 4.833 -2.978 1.00 0.40 N ATOM 244 CA LEU A 797 -3.374 4.171 -3.237 1.00 0.32 C ATOM 245 C LEU A 797 -2.228 5.151 -3.394 1.00 0.30 C ATOM 246 O LEU A 797 -2.405 6.310 -3.773 1.00 0.38 O ATOM 247 CB LEU A 797 -3.472 3.311 -4.494 1.00 0.38 C ATOM 248 CG LEU A 797 -4.651 2.345 -4.528 1.00 0.44 C ATOM 249 CD1 LEU A 797 -4.482 1.332 -5.648 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.823 1.647 -3.190 1.00 0.45 C ATOM 0 H LEU A 797 -5.095 5.189 -3.811 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.168 3.542 -2.371 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.536 3.969 -5.361 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.550 2.738 -4.596 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.555 2.922 -4.723 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.334 0.652 -5.655 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -4.425 1.853 -6.604 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -3.565 0.764 -5.489 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.671 0.964 -3.242 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -3.919 1.086 -2.953 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -5.003 2.390 -2.413 1.00 0.45 H new ATOM 262 N LEU A 798 -1.070 4.647 -3.067 1.00 0.23 N ATOM 263 CA LEU A 798 0.210 5.253 -3.374 1.00 0.23 C ATOM 264 C LEU A 798 1.111 4.074 -3.630 1.00 0.21 C ATOM 265 O LEU A 798 0.632 2.939 -3.548 1.00 0.43 O ATOM 266 CB LEU A 798 0.713 6.117 -2.217 1.00 0.31 C ATOM 267 CG LEU A 798 1.365 5.354 -1.074 1.00 0.39 C ATOM 268 CD1 LEU A 798 2.869 5.518 -1.143 1.00 1.30 C ATOM 269 CD2 LEU A 798 0.832 5.833 0.256 1.00 1.31 C ATOM 0 H LEU A 798 -0.982 3.767 -2.559 1.00 0.23 H new ATOM 0 HA LEU A 798 0.163 5.932 -4.226 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.432 6.837 -2.608 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.126 6.688 -1.819 1.00 0.31 H new ATOM 0 HG LEU A 798 1.123 4.295 -1.169 1.00 0.39 H new ATOM 0 HD11 LEU A 798 3.333 4.970 -0.323 1.00 1.30 H new ATOM 0 HD12 LEU A 798 3.234 5.127 -2.093 1.00 1.30 H new ATOM 0 HD13 LEU A 798 3.124 6.575 -1.063 1.00 1.30 H new ATOM 0 HD21 LEU A 798 1.310 5.276 1.062 1.00 1.31 H new ATOM 0 HD22 LEU A 798 1.047 6.895 0.373 1.00 1.31 H new ATOM 0 HD23 LEU A 798 -0.246 5.674 0.295 1.00 1.31 H new ATOM 281 N LYS A 799 2.374 4.264 -3.945 1.00 0.27 N ATOM 282 CA LYS A 799 3.148 3.089 -4.261 1.00 0.25 C ATOM 283 C LYS A 799 4.588 3.174 -3.807 1.00 0.23 C ATOM 284 O LYS A 799 5.188 4.242 -3.724 1.00 0.28 O ATOM 285 CB LYS A 799 3.052 2.777 -5.755 1.00 0.27 C ATOM 286 CG LYS A 799 3.984 3.598 -6.649 1.00 0.32 C ATOM 287 CD LYS A 799 3.662 5.085 -6.615 1.00 1.11 C ATOM 288 CE LYS A 799 4.562 5.883 -7.553 1.00 1.03 C ATOM 289 NZ LYS A 799 6.004 5.767 -7.194 1.00 1.78 N ATOM 0 H LYS A 799 2.860 5.160 -3.988 1.00 0.27 H new ATOM 0 HA LYS A 799 2.712 2.265 -3.696 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.269 1.719 -5.904 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.024 2.941 -6.080 1.00 0.27 H new ATOM 0 HG2 LYS A 799 5.015 3.445 -6.331 1.00 0.32 H new ATOM 0 HG3 LYS A 799 3.910 3.237 -7.675 1.00 0.32 H new ATOM 0 HD2 LYS A 799 2.620 5.237 -6.895 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.776 5.458 -5.597 1.00 1.11 H new ATOM 0 HE2 LYS A 799 4.416 5.535 -8.575 1.00 1.03 H new ATOM 0 HE3 LYS A 799 4.268 6.932 -7.529 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 6.544 6.509 -7.683 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 6.116 5.878 -6.166 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 6.359 4.833 -7.482 1.00 1.78 H new ATOM 303 N CYS A 800 5.078 1.998 -3.471 1.00 0.21 N ATOM 304 CA CYS A 800 6.426 1.756 -3.025 1.00 0.23 C ATOM 305 C CYS A 800 7.439 2.394 -3.961 1.00 0.21 C ATOM 306 O CYS A 800 7.583 1.961 -5.098 1.00 0.25 O ATOM 307 CB CYS A 800 6.560 0.237 -3.017 1.00 0.30 C ATOM 308 SG CYS A 800 8.124 -0.468 -2.492 1.00 0.28 S ATOM 0 H CYS A 800 4.516 1.147 -3.505 1.00 0.21 H new ATOM 0 HA CYS A 800 6.619 2.191 -2.044 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.779 -0.164 -2.370 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.354 -0.122 -4.025 1.00 0.30 H new ATOM 313 N GLU A 801 8.129 3.428 -3.481 1.00 0.22 N ATOM 314 CA GLU A 801 9.180 4.096 -4.254 1.00 0.27 C ATOM 315 C GLU A 801 10.358 3.166 -4.578 1.00 0.27 C ATOM 316 O GLU A 801 11.416 3.623 -5.012 1.00 0.36 O ATOM 317 CB GLU A 801 9.679 5.332 -3.504 1.00 0.42 C ATOM 318 CG GLU A 801 8.613 6.398 -3.298 1.00 1.31 C ATOM 319 CD GLU A 801 8.084 6.959 -4.604 1.00 1.87 C ATOM 320 OE1 GLU A 801 8.853 7.636 -5.322 1.00 2.31 O ATOM 321 OE2 GLU A 801 6.900 6.724 -4.925 1.00 2.42 O ATOM 0 H GLU A 801 7.979 3.825 -2.554 1.00 0.22 H new ATOM 0 HA GLU A 801 8.737 4.394 -5.204 1.00 0.27 H new ATOM 0 HB2 GLU A 801 10.064 5.024 -2.532 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.513 5.767 -4.054 1.00 0.42 H new ATOM 0 HG2 GLU A 801 7.786 5.973 -2.729 1.00 1.31 H new ATOM 0 HG3 GLU A 801 9.028 7.210 -2.700 1.00 1.31 H new ATOM 328 N TYR A 802 10.178 1.868 -4.373 1.00 0.24 N ATOM 329 CA TYR A 802 11.147 0.891 -4.823 1.00 0.28 C ATOM 330 C TYR A 802 10.581 0.168 -6.053 1.00 0.28 C ATOM 331 O TYR A 802 10.806 0.590 -7.185 1.00 0.51 O ATOM 332 CB TYR A 802 11.513 -0.106 -3.701 1.00 0.31 C ATOM 333 CG TYR A 802 12.756 -0.916 -3.990 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.015 -0.425 -3.657 1.00 0.53 C ATOM 335 CD2 TYR A 802 12.678 -2.166 -4.590 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.158 -1.155 -3.918 1.00 0.67 C ATOM 337 CE2 TYR A 802 13.818 -2.903 -4.854 1.00 0.67 C ATOM 338 CZ TYR A 802 15.056 -2.393 -4.515 1.00 0.72 C ATOM 339 OH TYR A 802 16.192 -3.121 -4.773 1.00 0.87 O ATOM 0 H TYR A 802 9.367 1.472 -3.897 1.00 0.24 H new ATOM 0 HA TYR A 802 12.071 1.400 -5.095 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.656 0.444 -2.771 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.676 -0.786 -3.544 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.100 0.543 -3.186 1.00 0.53 H new ATOM 0 HD2 TYR A 802 11.712 -2.569 -4.855 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.127 -0.758 -3.655 1.00 0.67 H new ATOM 0 HE2 TYR A 802 13.741 -3.873 -5.323 1.00 0.67 H new ATOM 0 HH TYR A 802 15.947 -3.971 -5.195 1.00 0.87 H new ATOM 349 N CYS A 803 9.859 -0.927 -5.822 1.00 0.28 N ATOM 350 CA CYS A 803 9.219 -1.681 -6.908 1.00 0.26 C ATOM 351 C CYS A 803 8.118 -0.907 -7.632 1.00 0.22 C ATOM 352 O CYS A 803 7.909 -1.101 -8.827 1.00 0.25 O ATOM 353 CB CYS A 803 8.681 -3.003 -6.366 1.00 0.29 C ATOM 354 SG CYS A 803 7.813 -2.847 -4.780 1.00 0.29 S ATOM 0 H CYS A 803 9.700 -1.315 -4.892 1.00 0.28 H new ATOM 0 HA CYS A 803 9.988 -1.867 -7.657 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.002 -3.436 -7.100 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.510 -3.701 -6.248 1.00 0.29 H new ATOM 359 N GLY A 804 7.407 -0.052 -6.925 1.00 0.22 N ATOM 360 CA GLY A 804 6.423 0.792 -7.586 1.00 0.24 C ATOM 361 C GLY A 804 5.042 0.175 -7.639 1.00 0.23 C ATOM 362 O GLY A 804 4.213 0.565 -8.465 1.00 0.27 O ATOM 0 H GLY A 804 7.486 0.078 -5.916 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.366 1.748 -7.065 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.759 1.002 -8.602 1.00 0.24 H new ATOM 366 N LYS A 805 4.788 -0.791 -6.771 1.00 0.22 N ATOM 367 CA LYS A 805 3.489 -1.445 -6.711 1.00 0.26 C ATOM 368 C LYS A 805 2.509 -0.616 -5.897 1.00 0.20 C ATOM 369 O LYS A 805 2.851 -0.110 -4.824 1.00 0.21 O ATOM 370 CB LYS A 805 3.614 -2.850 -6.119 1.00 0.39 C ATOM 371 CG LYS A 805 4.350 -3.820 -7.025 1.00 0.96 C ATOM 372 CD LYS A 805 4.312 -5.230 -6.468 1.00 1.57 C ATOM 373 CE LYS A 805 4.867 -6.237 -7.464 1.00 2.01 C ATOM 374 NZ LYS A 805 4.104 -6.237 -8.742 1.00 2.31 N ATOM 0 H LYS A 805 5.467 -1.141 -6.095 1.00 0.22 H new ATOM 0 HA LYS A 805 3.109 -1.533 -7.729 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.135 -2.789 -5.164 1.00 0.39 H new ATOM 0 HB3 LYS A 805 2.617 -3.240 -5.914 1.00 0.39 H new ATOM 0 HG2 LYS A 805 3.900 -3.807 -8.018 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.386 -3.500 -7.140 1.00 0.96 H new ATOM 0 HD2 LYS A 805 4.890 -5.273 -5.545 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.285 -5.495 -6.215 1.00 1.57 H new ATOM 0 HE2 LYS A 805 5.913 -6.008 -7.667 1.00 2.01 H new ATOM 0 HE3 LYS A 805 4.839 -7.234 -7.025 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 4.261 -7.137 -9.240 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 3.090 -6.125 -8.541 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 4.428 -5.450 -9.340 1.00 2.31 H new ATOM 388 N TYR A 806 1.285 -0.502 -6.407 1.00 0.18 N ATOM 389 CA TYR A 806 0.251 0.312 -5.777 1.00 0.18 C ATOM 390 C TYR A 806 -0.506 -0.516 -4.760 1.00 0.21 C ATOM 391 O TYR A 806 -0.831 -1.679 -5.003 1.00 0.26 O ATOM 392 CB TYR A 806 -0.741 0.860 -6.804 1.00 0.23 C ATOM 393 CG TYR A 806 -0.124 1.716 -7.885 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.001 3.090 -7.721 1.00 0.49 C ATOM 395 CD2 TYR A 806 0.315 1.152 -9.075 1.00 0.50 C ATOM 396 CE1 TYR A 806 0.547 3.880 -8.714 1.00 0.66 C ATOM 397 CE2 TYR A 806 0.859 1.934 -10.075 1.00 0.69 C ATOM 398 CZ TYR A 806 0.973 3.297 -9.890 1.00 0.72 C ATOM 399 OH TYR A 806 1.506 4.078 -10.890 1.00 0.93 O ATOM 0 H TYR A 806 0.984 -0.968 -7.263 1.00 0.18 H new ATOM 0 HA TYR A 806 0.746 1.153 -5.291 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -1.257 0.022 -7.273 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.496 1.447 -6.282 1.00 0.23 H new ATOM 0 HD1 TYR A 806 -0.334 3.548 -6.802 1.00 0.49 H new ATOM 0 HD2 TYR A 806 0.230 0.085 -9.221 1.00 0.50 H new ATOM 0 HE1 TYR A 806 0.640 4.946 -8.571 1.00 0.66 H new ATOM 0 HE2 TYR A 806 1.193 1.481 -10.997 1.00 0.69 H new ATOM 0 HH TYR A 806 1.757 3.511 -11.649 1.00 0.93 H new ATOM 409 N ALA A 807 -0.785 0.096 -3.630 1.00 0.22 N ATOM 410 CA ALA A 807 -1.428 -0.589 -2.529 1.00 0.26 C ATOM 411 C ALA A 807 -2.114 0.421 -1.639 1.00 0.24 C ATOM 412 O ALA A 807 -1.812 1.616 -1.712 1.00 0.24 O ATOM 413 CB ALA A 807 -0.391 -1.385 -1.743 1.00 0.31 C ATOM 0 H ALA A 807 -0.574 1.077 -3.448 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.177 -1.282 -2.913 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.878 -1.899 -0.915 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.079 -2.118 -2.399 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.368 -0.707 -1.353 1.00 0.31 H new ATOM 419 N PRO A 808 -3.073 -0.017 -0.813 1.00 0.25 N ATOM 420 CA PRO A 808 -3.725 0.875 0.128 1.00 0.24 C ATOM 421 C PRO A 808 -2.713 1.400 1.128 1.00 0.22 C ATOM 422 O PRO A 808 -1.975 0.626 1.735 1.00 0.24 O ATOM 423 CB PRO A 808 -4.789 0.007 0.810 1.00 0.28 C ATOM 424 CG PRO A 808 -4.924 -1.204 -0.052 1.00 0.57 C ATOM 425 CD PRO A 808 -3.596 -1.388 -0.730 1.00 0.32 C ATOM 0 HA PRO A 808 -4.168 1.749 -0.349 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.487 -0.263 1.822 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.737 0.539 0.892 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -5.181 -2.079 0.545 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.720 -1.073 -0.785 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.936 -2.037 -0.155 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.706 -1.838 -1.717 1.00 0.32 H new ATOM 433 N ALA A 809 -2.659 2.726 1.228 1.00 0.22 N ATOM 434 CA ALA A 809 -1.703 3.447 2.092 1.00 0.24 C ATOM 435 C ALA A 809 -1.524 2.809 3.473 1.00 0.24 C ATOM 436 O ALA A 809 -0.471 2.941 4.093 1.00 0.29 O ATOM 437 CB ALA A 809 -2.127 4.902 2.235 1.00 0.28 C ATOM 0 H ALA A 809 -3.281 3.345 0.709 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.732 3.386 1.600 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.417 5.427 2.874 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.148 5.373 1.252 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.120 4.949 2.681 1.00 0.28 H new ATOM 443 N GLU A 810 -2.545 2.114 3.934 1.00 0.23 N ATOM 444 CA GLU A 810 -2.517 1.423 5.216 1.00 0.25 C ATOM 445 C GLU A 810 -1.426 0.345 5.270 1.00 0.26 C ATOM 446 O GLU A 810 -0.922 0.015 6.344 1.00 0.34 O ATOM 447 CB GLU A 810 -3.884 0.798 5.471 1.00 0.31 C ATOM 448 CG GLU A 810 -4.238 0.738 6.938 1.00 1.25 C ATOM 449 CD GLU A 810 -5.649 0.248 7.181 1.00 2.13 C ATOM 450 OE1 GLU A 810 -5.844 -0.983 7.310 1.00 2.86 O ATOM 451 OE2 GLU A 810 -6.564 1.093 7.257 1.00 2.64 O ATOM 0 H GLU A 810 -3.425 2.010 3.429 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.283 2.153 5.991 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.645 1.372 4.942 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -3.900 -0.210 5.057 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -3.536 0.079 7.450 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -4.122 1.729 7.376 1.00 1.25 H new ATOM 458 N GLN A 811 -1.057 -0.190 4.113 1.00 0.30 N ATOM 459 CA GLN A 811 -0.075 -1.258 4.034 1.00 0.39 C ATOM 460 C GLN A 811 1.331 -0.663 3.958 1.00 0.40 C ATOM 461 O GLN A 811 2.335 -1.374 3.975 1.00 0.54 O ATOM 462 CB GLN A 811 -0.393 -2.154 2.825 1.00 0.55 C ATOM 463 CG GLN A 811 0.622 -3.257 2.557 1.00 0.79 C ATOM 464 CD GLN A 811 1.440 -3.022 1.295 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.690 -1.764 0.957 1.00 1.28 O flip ATOM 466 NE2 GLN A 811 1.856 -3.969 0.632 1.00 0.80 N flip ATOM 0 H GLN A 811 -1.429 0.104 3.210 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.118 -1.879 4.929 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -1.371 -2.610 2.977 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.469 -1.527 1.937 1.00 0.55 H new ATOM 0 HG2 GLN A 811 1.296 -3.337 3.410 1.00 0.79 H new ATOM 0 HG3 GLN A 811 0.100 -4.210 2.472 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.646 -4.925 0.920 1.00 0.80 H new ATOM 0 HE22 GLN A 811 2.412 -3.800 -0.206 1.00 0.80 H new ATOM 475 N PHE A 812 1.395 0.661 3.934 1.00 0.41 N ATOM 476 CA PHE A 812 2.665 1.347 3.793 1.00 0.45 C ATOM 477 C PHE A 812 3.225 1.641 5.170 1.00 0.50 C ATOM 478 O PHE A 812 3.429 2.791 5.563 1.00 0.50 O ATOM 479 CB PHE A 812 2.535 2.605 2.934 1.00 0.43 C ATOM 480 CG PHE A 812 2.356 2.283 1.480 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.112 1.950 0.978 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.442 2.290 0.622 1.00 0.53 C ATOM 483 CE1 PHE A 812 0.953 1.633 -0.354 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.288 1.977 -0.711 1.00 0.54 C ATOM 485 CZ PHE A 812 2.043 1.646 -1.198 1.00 0.46 C ATOM 0 H PHE A 812 0.585 1.276 4.010 1.00 0.41 H new ATOM 0 HA PHE A 812 3.367 0.701 3.266 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.686 3.194 3.281 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.424 3.223 3.061 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.256 1.938 1.636 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.421 2.544 1.001 1.00 0.53 H new ATOM 0 HE1 PHE A 812 -0.024 1.375 -0.736 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.142 1.991 -1.372 1.00 0.54 H new ATOM 0 HZ PHE A 812 1.921 1.396 -2.242 1.00 0.46 H new ATOM 495 N ARG A 813 3.491 0.551 5.877 1.00 0.61 N ATOM 496 CA ARG A 813 3.998 0.586 7.240 1.00 0.70 C ATOM 497 C ARG A 813 5.451 1.043 7.261 1.00 0.61 C ATOM 498 O ARG A 813 6.033 1.259 8.325 1.00 1.07 O ATOM 499 CB ARG A 813 3.878 -0.807 7.856 1.00 0.98 C ATOM 500 CG ARG A 813 2.463 -1.355 7.822 1.00 1.09 C ATOM 501 CD ARG A 813 1.606 -0.758 8.922 1.00 1.43 C ATOM 502 NE ARG A 813 1.985 -1.278 10.230 1.00 2.25 N ATOM 503 CZ ARG A 813 1.172 -1.983 11.007 1.00 3.06 C ATOM 504 NH1 ARG A 813 -0.113 -2.099 10.692 1.00 3.30 N ATOM 505 NH2 ARG A 813 1.634 -2.540 12.117 1.00 4.06 N ATOM 0 H ARG A 813 3.359 -0.393 5.515 1.00 0.61 H new ATOM 0 HA ARG A 813 3.410 1.296 7.821 1.00 0.70 H new ATOM 0 HB2 ARG A 813 4.539 -1.491 7.323 1.00 0.98 H new ATOM 0 HB3 ARG A 813 4.222 -0.771 8.890 1.00 0.98 H new ATOM 0 HG2 ARG A 813 2.013 -1.141 6.853 1.00 1.09 H new ATOM 0 HG3 ARG A 813 2.490 -2.439 7.929 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.707 0.327 8.916 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.557 -0.981 8.730 1.00 1.43 H new ATOM 0 HE ARG A 813 2.929 -1.089 10.567 1.00 2.25 H new ATOM 0 HH11 ARG A 813 -0.475 -1.646 9.853 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -0.738 -2.641 11.289 1.00 3.30 H new ATOM 0 HH21 ARG A 813 2.614 -2.427 12.374 1.00 4.06 H new ATOM 0 HH22 ARG A 813 1.009 -3.082 12.714 1.00 4.06 H new ATOM 519 N GLY A 814 6.018 1.216 6.075 1.00 1.42 N ATOM 520 CA GLY A 814 7.347 1.782 5.958 1.00 1.49 C ATOM 521 C GLY A 814 7.302 3.299 6.017 1.00 1.28 C ATOM 522 O GLY A 814 8.081 3.982 5.348 1.00 2.06 O ATOM 0 H GLY A 814 5.578 0.973 5.187 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.979 1.402 6.761 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.799 1.465 5.018 1.00 1.49 H new ATOM 526 N SER A 815 6.356 3.810 6.810 1.00 0.54 N ATOM 527 CA SER A 815 6.147 5.242 6.986 1.00 0.73 C ATOM 528 C SER A 815 5.895 5.927 5.646 1.00 0.74 C ATOM 529 O SER A 815 6.491 6.959 5.336 1.00 1.58 O ATOM 530 CB SER A 815 7.328 5.865 7.731 1.00 1.16 C ATOM 531 OG SER A 815 7.590 5.155 8.935 1.00 1.93 O ATOM 0 H SER A 815 5.711 3.233 7.350 1.00 0.54 H new ATOM 0 HA SER A 815 5.255 5.392 7.594 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.213 5.853 7.095 1.00 1.16 H new ATOM 0 HB3 SER A 815 7.112 6.909 7.958 1.00 1.16 H new ATOM 0 HG SER A 815 8.350 5.566 9.398 1.00 1.93 H new ATOM 537 N LYS A 816 5.003 5.314 4.859 1.00 0.63 N ATOM 538 CA LYS A 816 4.489 5.905 3.623 1.00 0.54 C ATOM 539 C LYS A 816 5.625 6.286 2.676 1.00 0.54 C ATOM 540 O LYS A 816 5.766 7.442 2.272 1.00 0.77 O ATOM 541 CB LYS A 816 3.634 7.134 3.932 1.00 0.68 C ATOM 542 CG LYS A 816 2.541 6.886 4.962 1.00 0.87 C ATOM 543 CD LYS A 816 1.540 5.845 4.490 1.00 1.16 C ATOM 544 CE LYS A 816 0.453 5.605 5.528 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.314 6.842 5.829 1.00 1.66 N ATOM 0 H LYS A 816 4.618 4.392 5.064 1.00 0.63 H new ATOM 0 HA LYS A 816 3.870 5.155 3.130 1.00 0.54 H new ATOM 0 HB2 LYS A 816 4.282 7.934 4.291 1.00 0.68 H new ATOM 0 HB3 LYS A 816 3.175 7.486 3.008 1.00 0.68 H new ATOM 0 HG2 LYS A 816 2.993 6.557 5.898 1.00 0.87 H new ATOM 0 HG3 LYS A 816 2.021 7.821 5.171 1.00 0.87 H new ATOM 0 HD2 LYS A 816 1.086 6.173 3.555 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.058 4.909 4.281 1.00 1.16 H new ATOM 0 HE2 LYS A 816 -0.229 4.835 5.167 1.00 1.24 H new ATOM 0 HE3 LYS A 816 0.905 5.227 6.445 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -1.163 6.599 6.378 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 0.280 7.493 6.381 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.596 7.301 4.939 1.00 1.66 H new ATOM 559 N ARG A 817 6.419 5.294 2.323 1.00 0.44 N ATOM 560 CA ARG A 817 7.535 5.455 1.402 1.00 0.44 C ATOM 561 C ARG A 817 7.638 4.193 0.572 1.00 0.33 C ATOM 562 O ARG A 817 7.838 4.225 -0.641 1.00 0.34 O ATOM 563 CB ARG A 817 8.857 5.641 2.156 1.00 0.52 C ATOM 564 CG ARG A 817 9.075 7.014 2.766 1.00 0.74 C ATOM 565 CD ARG A 817 10.413 7.062 3.491 1.00 1.10 C ATOM 566 NE ARG A 817 10.749 8.400 3.976 1.00 1.63 N ATOM 567 CZ ARG A 817 10.913 8.703 5.262 1.00 2.30 C ATOM 568 NH1 ARG A 817 10.709 7.777 6.192 1.00 2.59 N ATOM 569 NH2 ARG A 817 11.283 9.925 5.621 1.00 3.20 N ATOM 0 H ARG A 817 6.309 4.341 2.670 1.00 0.44 H new ATOM 0 HA ARG A 817 7.360 6.336 0.785 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.909 4.897 2.951 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.678 5.433 1.470 1.00 0.52 H new ATOM 0 HG2 ARG A 817 9.049 7.775 1.986 1.00 0.74 H new ATOM 0 HG3 ARG A 817 8.268 7.243 3.462 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.389 6.371 4.334 1.00 1.10 H new ATOM 0 HD3 ARG A 817 11.198 6.717 2.818 1.00 1.10 H new ATOM 0 HE ARG A 817 10.864 9.145 3.289 1.00 1.63 H new ATOM 0 HH11 ARG A 817 10.427 6.835 5.921 1.00 2.59 H new ATOM 0 HH12 ARG A 817 10.834 8.008 7.178 1.00 2.59 H new ATOM 0 HH21 ARG A 817 11.444 10.639 4.910 1.00 3.20 H new ATOM 0 HH22 ARG A 817 11.407 10.151 6.608 1.00 3.20 H new ATOM 583 N PHE A 818 7.483 3.075 1.261 1.00 0.28 N ATOM 584 CA PHE A 818 7.547 1.771 0.659 1.00 0.27 C ATOM 585 C PHE A 818 6.413 0.931 1.206 1.00 0.33 C ATOM 586 O PHE A 818 5.811 1.286 2.225 1.00 0.52 O ATOM 587 CB PHE A 818 8.893 1.111 0.986 1.00 0.25 C ATOM 588 CG PHE A 818 10.069 1.904 0.488 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.507 1.763 -0.814 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.717 2.805 1.314 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.572 2.503 -1.286 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.778 3.551 0.849 1.00 0.44 C ATOM 593 CZ PHE A 818 12.209 3.399 -0.452 1.00 0.40 C ATOM 0 H PHE A 818 7.307 3.056 2.266 1.00 0.28 H new ATOM 0 HA PHE A 818 7.456 1.856 -0.424 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.977 0.984 2.065 1.00 0.25 H new ATOM 0 HB3 PHE A 818 8.920 0.115 0.545 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.010 1.065 -1.471 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.387 2.925 2.335 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.906 2.381 -2.306 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.272 4.254 1.503 1.00 0.44 H new ATOM 0 HZ PHE A 818 13.043 3.980 -0.817 1.00 0.40 H new ATOM 603 N CYS A 819 6.107 -0.151 0.525 1.00 0.27 N ATOM 604 CA CYS A 819 5.192 -1.146 1.036 1.00 0.31 C ATOM 605 C CYS A 819 5.850 -1.858 2.234 1.00 0.50 C ATOM 606 O CYS A 819 6.737 -1.289 2.864 1.00 1.36 O ATOM 607 CB CYS A 819 4.728 -2.068 -0.098 1.00 0.45 C ATOM 608 SG CYS A 819 6.026 -2.554 -1.252 1.00 0.47 S ATOM 0 H CYS A 819 6.485 -0.365 -0.398 1.00 0.27 H new ATOM 0 HA CYS A 819 4.277 -0.693 1.418 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.293 -2.967 0.338 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.935 -1.567 -0.654 1.00 0.45 H new ATOM 613 N SER A 820 5.408 -3.063 2.562 1.00 0.53 N ATOM 614 CA SER A 820 5.640 -3.656 3.877 1.00 0.40 C ATOM 615 C SER A 820 7.126 -4.001 4.153 1.00 0.43 C ATOM 616 O SER A 820 8.013 -3.182 3.922 1.00 0.53 O ATOM 617 CB SER A 820 4.742 -4.885 3.988 1.00 0.61 C ATOM 618 OG SER A 820 4.920 -5.746 2.873 1.00 1.18 O ATOM 0 H SER A 820 4.878 -3.660 1.927 1.00 0.53 H new ATOM 0 HA SER A 820 5.391 -2.922 4.643 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.968 -5.424 4.908 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.699 -4.574 4.049 1.00 0.61 H new ATOM 0 HG SER A 820 4.336 -6.527 2.967 1.00 1.18 H new ATOM 624 N MET A 821 7.416 -5.210 4.619 1.00 0.44 N ATOM 625 CA MET A 821 8.700 -5.467 5.279 1.00 0.45 C ATOM 626 C MET A 821 9.830 -5.633 4.284 1.00 0.37 C ATOM 627 O MET A 821 10.802 -4.884 4.334 1.00 0.33 O ATOM 628 CB MET A 821 8.609 -6.712 6.162 1.00 0.61 C ATOM 629 CG MET A 821 7.761 -6.522 7.409 1.00 0.98 C ATOM 630 SD MET A 821 8.516 -5.425 8.631 1.00 1.57 S ATOM 631 CE MET A 821 7.797 -3.842 8.180 1.00 2.10 C ATOM 0 H MET A 821 6.796 -6.017 4.557 1.00 0.44 H new ATOM 0 HA MET A 821 8.920 -4.595 5.895 1.00 0.45 H new ATOM 0 HB2 MET A 821 8.196 -7.532 5.575 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.615 -7.008 6.460 1.00 0.61 H new ATOM 0 HG2 MET A 821 6.790 -6.119 7.121 1.00 0.98 H new ATOM 0 HG3 MET A 821 7.580 -7.494 7.867 1.00 0.98 H new ATOM 0 HE1 MET A 821 8.593 -3.124 7.983 1.00 2.10 H new ATOM 0 HE2 MET A 821 7.186 -3.962 7.285 1.00 2.10 H new ATOM 0 HE3 MET A 821 7.175 -3.479 8.998 1.00 2.10 H new ATOM 641 N THR A 822 9.685 -6.590 3.379 1.00 0.41 N ATOM 642 CA THR A 822 10.691 -6.870 2.358 1.00 0.41 C ATOM 643 C THR A 822 11.227 -5.589 1.713 1.00 0.35 C ATOM 644 O THR A 822 12.437 -5.369 1.645 1.00 0.37 O ATOM 645 CB THR A 822 10.076 -7.744 1.248 1.00 0.53 C ATOM 646 OG1 THR A 822 9.250 -8.765 1.827 1.00 0.73 O ATOM 647 CG2 THR A 822 11.161 -8.390 0.404 1.00 0.77 C ATOM 0 H THR A 822 8.866 -7.196 3.330 1.00 0.41 H new ATOM 0 HA THR A 822 11.515 -7.385 2.852 1.00 0.41 H new ATOM 0 HB THR A 822 9.470 -7.103 0.608 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.862 -9.315 1.115 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.702 -9.002 -0.373 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.772 -7.615 -0.059 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.789 -9.018 1.037 1.00 0.77 H new ATOM 655 N CYS A 823 10.321 -4.754 1.248 1.00 0.33 N ATOM 656 CA CYS A 823 10.681 -3.543 0.533 1.00 0.30 C ATOM 657 C CYS A 823 11.257 -2.445 1.430 1.00 0.25 C ATOM 658 O CYS A 823 12.349 -1.940 1.158 1.00 0.30 O ATOM 659 CB CYS A 823 9.471 -3.061 -0.233 1.00 0.31 C ATOM 660 SG CYS A 823 9.012 -4.209 -1.554 1.00 0.62 S ATOM 0 H CYS A 823 9.316 -4.893 1.354 1.00 0.33 H new ATOM 0 HA CYS A 823 11.490 -3.786 -0.155 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.632 -2.940 0.452 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.678 -2.080 -0.660 1.00 0.31 H new ATOM 665 N ALA A 824 10.536 -2.067 2.490 1.00 0.21 N ATOM 666 CA ALA A 824 10.988 -0.992 3.367 1.00 0.23 C ATOM 667 C ALA A 824 12.350 -1.305 3.974 1.00 0.26 C ATOM 668 O ALA A 824 13.239 -0.452 3.996 1.00 0.32 O ATOM 669 CB ALA A 824 9.970 -0.736 4.464 1.00 0.26 C ATOM 0 H ALA A 824 9.646 -2.487 2.757 1.00 0.21 H new ATOM 0 HA ALA A 824 11.089 -0.091 2.762 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.324 0.069 5.108 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.018 -0.451 4.017 1.00 0.26 H new ATOM 0 HB3 ALA A 824 9.837 -1.642 5.055 1.00 0.26 H new ATOM 675 N LYS A 825 12.524 -2.534 4.455 1.00 0.26 N ATOM 676 CA LYS A 825 13.790 -2.933 5.055 1.00 0.38 C ATOM 677 C LYS A 825 14.909 -2.953 4.017 1.00 0.41 C ATOM 678 O LYS A 825 16.071 -2.766 4.359 1.00 0.49 O ATOM 679 CB LYS A 825 13.692 -4.315 5.707 1.00 0.49 C ATOM 680 CG LYS A 825 13.638 -5.463 4.711 1.00 1.13 C ATOM 681 CD LYS A 825 13.932 -6.793 5.375 1.00 1.92 C ATOM 682 CE LYS A 825 15.363 -6.849 5.888 1.00 2.14 C ATOM 683 NZ LYS A 825 15.713 -8.189 6.424 1.00 2.60 N ATOM 0 H LYS A 825 11.811 -3.263 4.441 1.00 0.26 H new ATOM 0 HA LYS A 825 14.020 -2.194 5.822 1.00 0.38 H new ATOM 0 HB2 LYS A 825 14.549 -4.457 6.365 1.00 0.49 H new ATOM 0 HB3 LYS A 825 12.801 -4.348 6.334 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.652 -5.497 4.248 1.00 1.13 H new ATOM 0 HG3 LYS A 825 14.359 -5.287 3.913 1.00 1.13 H new ATOM 0 HD2 LYS A 825 13.240 -6.950 6.203 1.00 1.92 H new ATOM 0 HD3 LYS A 825 13.766 -7.602 4.663 1.00 1.92 H new ATOM 0 HE2 LYS A 825 16.048 -6.592 5.080 1.00 2.14 H new ATOM 0 HE3 LYS A 825 15.497 -6.100 6.669 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 16.696 -8.182 6.762 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 15.077 -8.424 7.213 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 15.611 -8.901 5.673 1.00 2.60 H new ATOM 697 N ARG A 826 14.560 -3.186 2.748 1.00 0.39 N ATOM 698 CA ARG A 826 15.569 -3.360 1.714 1.00 0.51 C ATOM 699 C ARG A 826 16.202 -2.019 1.371 1.00 0.52 C ATOM 700 O ARG A 826 17.330 -1.947 0.879 1.00 0.65 O ATOM 701 CB ARG A 826 14.925 -4.000 0.483 1.00 0.61 C ATOM 702 CG ARG A 826 15.892 -4.454 -0.595 1.00 0.77 C ATOM 703 CD ARG A 826 15.145 -5.205 -1.687 1.00 1.19 C ATOM 704 NE ARG A 826 16.008 -5.628 -2.785 1.00 1.87 N ATOM 705 CZ ARG A 826 15.654 -6.546 -3.685 1.00 2.68 C ATOM 706 NH1 ARG A 826 14.495 -7.182 -3.569 1.00 3.04 N ATOM 707 NH2 ARG A 826 16.461 -6.839 -4.697 1.00 3.53 N ATOM 0 H ARG A 826 13.597 -3.257 2.421 1.00 0.39 H new ATOM 0 HA ARG A 826 16.359 -4.018 2.075 1.00 0.51 H new ATOM 0 HB2 ARG A 826 14.338 -4.860 0.806 1.00 0.61 H new ATOM 0 HB3 ARG A 826 14.229 -3.285 0.045 1.00 0.61 H new ATOM 0 HG2 ARG A 826 16.404 -3.591 -1.021 1.00 0.77 H new ATOM 0 HG3 ARG A 826 16.658 -5.096 -0.160 1.00 0.77 H new ATOM 0 HD2 ARG A 826 14.664 -6.081 -1.253 1.00 1.19 H new ATOM 0 HD3 ARG A 826 14.352 -4.568 -2.080 1.00 1.19 H new ATOM 0 HE ARG A 826 16.930 -5.199 -2.868 1.00 1.87 H new ATOM 0 HH11 ARG A 826 13.872 -6.969 -2.790 1.00 3.04 H new ATOM 0 HH12 ARG A 826 14.227 -7.884 -4.259 1.00 3.04 H new ATOM 0 HH21 ARG A 826 17.357 -6.361 -4.789 1.00 3.53 H new ATOM 0 HH22 ARG A 826 16.185 -7.542 -5.382 1.00 3.53 H new ATOM 721 N TYR A 827 15.454 -0.958 1.644 1.00 0.40 N ATOM 722 CA TYR A 827 15.947 0.393 1.428 1.00 0.45 C ATOM 723 C TYR A 827 16.740 0.862 2.646 1.00 0.77 C ATOM 724 O TYR A 827 17.727 1.585 2.512 1.00 1.15 O ATOM 725 CB TYR A 827 14.793 1.347 1.116 1.00 0.43 C ATOM 726 CG TYR A 827 15.191 2.807 1.058 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.863 3.325 -0.043 1.00 0.86 C ATOM 728 CD2 TYR A 827 14.878 3.671 2.103 1.00 0.87 C ATOM 729 CE1 TYR A 827 16.212 4.661 -0.100 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.226 5.006 2.052 1.00 1.13 C ATOM 731 CZ TYR A 827 15.891 5.496 0.950 1.00 1.21 C ATOM 732 OH TYR A 827 16.233 6.829 0.895 1.00 1.49 O ATOM 0 H TYR A 827 14.505 -1.008 2.015 1.00 0.40 H new ATOM 0 HA TYR A 827 16.614 0.391 0.566 1.00 0.45 H new ATOM 0 HB2 TYR A 827 14.351 1.064 0.160 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.019 1.223 1.874 1.00 0.43 H new ATOM 0 HD1 TYR A 827 16.116 2.674 -0.866 1.00 0.86 H new ATOM 0 HD2 TYR A 827 14.354 3.291 2.968 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.733 5.049 -0.962 1.00 1.12 H new ATOM 0 HE2 TYR A 827 14.978 5.663 2.872 1.00 1.13 H new ATOM 0 HH TYR A 827 15.934 7.278 1.713 1.00 1.49 H new ATOM 742 N ASN A 828 16.306 0.414 3.824 1.00 0.87 N ATOM 743 CA ASN A 828 16.924 0.796 5.094 1.00 1.25 C ATOM 744 C ASN A 828 16.791 2.294 5.332 1.00 1.95 C ATOM 745 O ASN A 828 17.791 3.025 5.151 1.00 2.50 O ATOM 746 CB ASN A 828 18.404 0.389 5.153 1.00 1.71 C ATOM 747 CG ASN A 828 18.605 -1.102 5.323 1.00 2.24 C ATOM 748 OD1 ASN A 828 18.628 -1.615 6.444 1.00 3.10 O ATOM 749 ND2 ASN A 828 18.779 -1.806 4.215 1.00 2.29 N ATOM 750 OXT ASN A 828 15.687 2.737 5.702 1.00 2.75 O ATOM 0 H ASN A 828 15.516 -0.224 3.925 1.00 0.87 H new ATOM 0 HA ASN A 828 16.393 0.261 5.881 1.00 1.25 H new ATOM 0 HB2 ASN A 828 18.901 0.714 4.239 1.00 1.71 H new ATOM 0 HB3 ASN A 828 18.885 0.911 5.980 1.00 1.71 H new ATOM 0 HD21 ASN A 828 18.939 -2.812 4.270 1.00 2.29 H new ATOM 0 HD22 ASN A 828 18.753 -1.342 3.307 1.00 2.29 H new TER 757 ASN A 828 HETATM 758 ZN ZN A 829 7.789 -2.759 -2.571 1.00 0.37 ZN