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 Set 1.1: A 811 GLN : amide:sc= -1.73 K(o=-1.7,f=-6.1!) USER MOD Set 1.2: A 820 SER OG : rot 180:sc= 0.0284 USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.0952 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0564 USER MOD Single : A 786 SER OG : rot 180:sc= -0.0217 USER MOD Single : A 788 SER OG : rot 180:sc= 0.394 USER MOD Single : A 793 LYS NZ :NH3+ 165:sc= -0.0207 (180deg=-0.251) USER MOD Single : A 794 LYS NZ :NH3+ -176:sc= 1.27 (180deg=1.2) USER MOD Single : A 796 ASN : amide:sc= -0.802 X(o=-0.8,f=-1) USER MOD Single : A 799 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.111) USER MOD Single : A 806 TYR OH : rot 180:sc= 0 USER MOD Single : A 815 SER OG : rot 180:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ -162:sc= -0.03 (180deg=-0.297) USER MOD Single : A 821 MET CE :methyl 151:sc= -1.98! (180deg=-3.68!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.0343 USER MOD Single : A 825 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0563) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD Single : A 828 ASN :FLIP amide:sc=-0.00116 F(o=-1.3,f=-0.0012) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.031 0.364 9.162 1.00 12.46 N ATOM 2 CA GLY A 1 -20.026 1.239 8.497 1.00 11.79 C ATOM 3 C GLY A 1 -19.791 1.344 7.010 1.00 10.99 C ATOM 4 O GLY A 1 -18.997 0.585 6.450 1.00 10.97 O ATOM 0 H1 GLY A 1 -19.524 -0.392 9.679 1.00 12.46 H new ATOM 0 H2 GLY A 1 -18.406 -0.057 8.446 1.00 12.46 H new ATOM 0 H3 GLY A 1 -18.464 0.927 9.828 1.00 12.46 H new ATOM 0 HA2 GLY A 1 -21.028 0.850 8.678 1.00 11.79 H new ATOM 0 HA3 GLY A 1 -19.986 2.234 8.940 1.00 11.79 H new ATOM 10 N THR A 2 -20.468 2.287 6.369 1.00 10.53 N ATOM 11 CA THR A 2 -20.346 2.474 4.929 1.00 9.94 C ATOM 12 C THR A 2 -19.037 3.175 4.557 1.00 9.34 C ATOM 13 O THR A 2 -19.030 4.314 4.089 1.00 9.37 O ATOM 14 CB THR A 2 -21.539 3.272 4.375 1.00 10.31 C ATOM 15 OG1 THR A 2 -21.944 4.271 5.326 1.00 10.84 O ATOM 16 CG2 THR A 2 -22.704 2.347 4.053 1.00 10.05 C ATOM 0 H THR A 2 -21.109 2.936 6.825 1.00 10.53 H new ATOM 0 HA THR A 2 -20.341 1.481 4.478 1.00 9.94 H new ATOM 0 HB THR A 2 -21.230 3.763 3.453 1.00 10.31 H new ATOM 0 HG1 THR A 2 -22.703 4.776 4.966 1.00 10.84 H new ATOM 0 HG21 THR A 2 -23.536 2.933 3.663 1.00 10.05 H new ATOM 0 HG22 THR A 2 -22.393 1.616 3.306 1.00 10.05 H new ATOM 0 HG23 THR A 2 -23.018 1.829 4.959 1.00 10.05 H new ATOM 24 N ARG A 3 -17.933 2.482 4.774 1.00 9.06 N ATOM 25 CA ARG A 3 -16.617 2.988 4.419 1.00 8.71 C ATOM 26 C ARG A 3 -15.690 1.823 4.110 1.00 7.87 C ATOM 27 O ARG A 3 -14.467 1.917 4.249 1.00 7.62 O ATOM 28 CB ARG A 3 -16.040 3.845 5.551 1.00 9.23 C ATOM 29 CG ARG A 3 -15.961 3.125 6.887 1.00 9.75 C ATOM 30 CD ARG A 3 -15.206 3.948 7.913 1.00 10.61 C ATOM 31 NE ARG A 3 -13.820 4.176 7.506 1.00 11.26 N ATOM 32 CZ ARG A 3 -12.854 4.580 8.329 1.00 12.04 C ATOM 33 NH1 ARG A 3 -13.121 4.859 9.600 1.00 12.27 N ATOM 34 NH2 ARG A 3 -11.619 4.720 7.865 1.00 12.75 N ATOM 0 H ARG A 3 -17.922 1.555 5.200 1.00 9.06 H new ATOM 0 HA ARG A 3 -16.709 3.618 3.534 1.00 8.71 H new ATOM 0 HB2 ARG A 3 -15.041 4.178 5.269 1.00 9.23 H new ATOM 0 HB3 ARG A 3 -16.653 4.739 5.666 1.00 9.23 H new ATOM 0 HG2 ARG A 3 -16.967 2.920 7.252 1.00 9.75 H new ATOM 0 HG3 ARG A 3 -15.467 2.162 6.755 1.00 9.75 H new ATOM 0 HD2 ARG A 3 -15.707 4.906 8.052 1.00 10.61 H new ATOM 0 HD3 ARG A 3 -15.224 3.436 8.875 1.00 10.61 H new ATOM 0 HE ARG A 3 -13.577 4.015 6.528 1.00 11.26 H new ATOM 0 HH11 ARG A 3 -14.073 4.765 9.954 1.00 12.27 H new ATOM 0 HH12 ARG A 3 -12.374 5.168 10.222 1.00 12.27 H new ATOM 0 HH21 ARG A 3 -11.416 4.519 6.886 1.00 12.75 H new ATOM 0 HH22 ARG A 3 -10.872 5.029 8.487 1.00 12.75 H new ATOM 48 N GLY A 783 -16.284 0.725 3.668 1.00 7.73 N ATOM 49 CA GLY A 783 -15.533 -0.489 3.447 1.00 7.29 C ATOM 50 C GLY A 783 -15.447 -1.318 4.708 1.00 7.97 C ATOM 51 O GLY A 783 -15.530 -0.781 5.810 1.00 8.50 O ATOM 0 H GLY A 783 -17.280 0.655 3.458 1.00 7.73 H new ATOM 0 HA2 GLY A 783 -16.005 -1.073 2.657 1.00 7.29 H new ATOM 0 HA3 GLY A 783 -14.529 -0.241 3.103 1.00 7.29 H new ATOM 55 N VAL A 784 -15.292 -2.622 4.558 1.00 8.24 N ATOM 56 CA VAL A 784 -15.207 -3.510 5.707 1.00 9.12 C ATOM 57 C VAL A 784 -13.803 -4.078 5.828 1.00 9.30 C ATOM 58 O VAL A 784 -13.528 -4.910 6.691 1.00 9.84 O ATOM 59 CB VAL A 784 -16.234 -4.660 5.618 1.00 9.81 C ATOM 60 CG1 VAL A 784 -17.647 -4.124 5.781 1.00 10.40 C ATOM 61 CG2 VAL A 784 -16.102 -5.400 4.297 1.00 10.02 C ATOM 0 H VAL A 784 -15.222 -3.090 3.654 1.00 8.24 H new ATOM 0 HA VAL A 784 -15.439 -2.922 6.595 1.00 9.12 H new ATOM 0 HB VAL A 784 -16.030 -5.361 6.427 1.00 9.81 H new ATOM 0 HG11 VAL A 784 -18.358 -4.947 5.716 1.00 10.40 H new ATOM 0 HG12 VAL A 784 -17.742 -3.638 6.752 1.00 10.40 H new ATOM 0 HG13 VAL A 784 -17.855 -3.401 4.992 1.00 10.40 H new ATOM 0 HG21 VAL A 784 -16.835 -6.206 4.256 1.00 10.02 H new ATOM 0 HG22 VAL A 784 -16.277 -4.708 3.473 1.00 10.02 H new ATOM 0 HG23 VAL A 784 -15.099 -5.818 4.213 1.00 10.02 H new ATOM 71 N ASP A 785 -12.923 -3.611 4.937 1.00 9.09 N ATOM 72 CA ASP A 785 -11.522 -4.047 4.885 1.00 9.49 C ATOM 73 C ASP A 785 -11.406 -5.539 4.585 1.00 9.26 C ATOM 74 O ASP A 785 -10.327 -6.121 4.687 1.00 9.79 O ATOM 75 CB ASP A 785 -10.786 -3.703 6.185 1.00 10.33 C ATOM 76 CG ASP A 785 -10.386 -2.240 6.264 1.00 10.81 C ATOM 77 OD1 ASP A 785 -11.283 -1.364 6.261 1.00 10.90 O ATOM 78 OD2 ASP A 785 -9.171 -1.956 6.318 1.00 11.27 O ATOM 0 H ASP A 785 -13.162 -2.917 4.228 1.00 9.09 H new ATOM 0 HA ASP A 785 -11.048 -3.504 4.067 1.00 9.49 H new ATOM 0 HB2 ASP A 785 -11.424 -3.947 7.034 1.00 10.33 H new ATOM 0 HB3 ASP A 785 -9.894 -4.324 6.268 1.00 10.33 H new ATOM 83 N SER A 786 -12.519 -6.151 4.212 1.00 8.72 N ATOM 84 CA SER A 786 -12.529 -7.549 3.828 1.00 8.72 C ATOM 85 C SER A 786 -11.974 -7.704 2.414 1.00 8.95 C ATOM 86 O SER A 786 -12.089 -6.783 1.605 1.00 8.78 O ATOM 87 CB SER A 786 -13.951 -8.102 3.912 1.00 8.32 C ATOM 88 OG SER A 786 -14.446 -8.022 5.240 1.00 8.40 O ATOM 0 H SER A 786 -13.431 -5.696 4.168 1.00 8.72 H new ATOM 0 HA SER A 786 -11.897 -8.114 4.512 1.00 8.72 H new ATOM 0 HB2 SER A 786 -14.604 -7.543 3.242 1.00 8.32 H new ATOM 0 HB3 SER A 786 -13.963 -9.139 3.577 1.00 8.32 H new ATOM 0 HG SER A 786 -15.358 -8.379 5.271 1.00 8.40 H new ATOM 94 N PRO A 787 -11.374 -8.871 2.103 1.00 9.62 N ATOM 95 CA PRO A 787 -10.716 -9.133 0.806 1.00 10.14 C ATOM 96 C PRO A 787 -11.685 -9.210 -0.382 1.00 9.98 C ATOM 97 O PRO A 787 -11.491 -9.992 -1.311 1.00 10.54 O ATOM 98 CB PRO A 787 -10.030 -10.491 1.013 1.00 11.09 C ATOM 99 CG PRO A 787 -10.048 -10.728 2.485 1.00 11.09 C ATOM 100 CD PRO A 787 -11.273 -10.033 2.995 1.00 10.19 C ATOM 0 HA PRO A 787 -10.039 -8.318 0.549 1.00 10.14 H new ATOM 0 HB2 PRO A 787 -10.559 -11.282 0.482 1.00 11.09 H new ATOM 0 HB3 PRO A 787 -9.009 -10.477 0.630 1.00 11.09 H new ATOM 0 HG2 PRO A 787 -10.081 -11.794 2.709 1.00 11.09 H new ATOM 0 HG3 PRO A 787 -9.149 -10.331 2.956 1.00 11.09 H new ATOM 0 HD2 PRO A 787 -12.156 -10.669 2.934 1.00 10.19 H new ATOM 0 HD3 PRO A 787 -11.166 -9.736 4.038 1.00 10.19 H new ATOM 108 N SER A 788 -12.719 -8.392 -0.341 1.00 9.44 N ATOM 109 CA SER A 788 -13.657 -8.270 -1.436 1.00 9.46 C ATOM 110 C SER A 788 -13.392 -6.947 -2.154 1.00 8.59 C ATOM 111 O SER A 788 -12.303 -6.382 -2.020 1.00 8.05 O ATOM 112 CB SER A 788 -15.091 -8.334 -0.895 1.00 9.78 C ATOM 113 OG SER A 788 -16.046 -8.334 -1.944 1.00 10.45 O ATOM 0 H SER A 788 -12.931 -7.792 0.456 1.00 9.44 H new ATOM 0 HA SER A 788 -13.532 -9.089 -2.144 1.00 9.46 H new ATOM 0 HB2 SER A 788 -15.213 -9.233 -0.291 1.00 9.78 H new ATOM 0 HB3 SER A 788 -15.271 -7.483 -0.238 1.00 9.78 H new ATOM 0 HG SER A 788 -16.949 -8.377 -1.565 1.00 10.45 H new ATOM 119 N ALA A 789 -14.371 -6.445 -2.892 1.00 8.70 N ATOM 120 CA ALA A 789 -14.223 -5.175 -3.598 1.00 8.24 C ATOM 121 C ALA A 789 -13.940 -4.042 -2.617 1.00 7.43 C ATOM 122 O ALA A 789 -13.306 -3.047 -2.963 1.00 7.05 O ATOM 123 CB ALA A 789 -15.472 -4.870 -4.412 1.00 9.07 C ATOM 0 H ALA A 789 -15.277 -6.895 -3.019 1.00 8.70 H new ATOM 0 HA ALA A 789 -13.376 -5.260 -4.279 1.00 8.24 H new ATOM 0 HB1 ALA A 789 -15.345 -3.920 -4.932 1.00 9.07 H new ATOM 0 HB2 ALA A 789 -15.634 -5.664 -5.141 1.00 9.07 H new ATOM 0 HB3 ALA A 789 -16.333 -4.807 -3.747 1.00 9.07 H new ATOM 129 N GLU A 790 -14.392 -4.224 -1.380 1.00 7.41 N ATOM 130 CA GLU A 790 -14.226 -3.218 -0.338 1.00 6.85 C ATOM 131 C GLU A 790 -12.762 -2.994 0.020 1.00 6.15 C ATOM 132 O GLU A 790 -12.404 -1.928 0.521 1.00 5.57 O ATOM 133 CB GLU A 790 -14.946 -3.626 0.936 1.00 7.52 C ATOM 134 CG GLU A 790 -16.415 -3.985 0.760 1.00 8.34 C ATOM 135 CD GLU A 790 -17.297 -2.787 0.484 1.00 8.89 C ATOM 136 OE1 GLU A 790 -17.544 -2.001 1.420 1.00 9.04 O ATOM 137 OE2 GLU A 790 -17.730 -2.619 -0.678 1.00 9.34 O ATOM 0 H GLU A 790 -14.880 -5.066 -1.074 1.00 7.41 H new ATOM 0 HA GLU A 790 -14.648 -2.299 -0.744 1.00 6.85 H new ATOM 0 HB2 GLU A 790 -14.428 -4.482 1.370 1.00 7.52 H new ATOM 0 HB3 GLU A 790 -14.871 -2.810 1.655 1.00 7.52 H new ATOM 0 HG2 GLU A 790 -16.512 -4.695 -0.061 1.00 8.34 H new ATOM 0 HG3 GLU A 790 -16.769 -4.488 1.660 1.00 8.34 H new ATOM 144 N LEU A 791 -11.916 -3.990 -0.219 1.00 6.47 N ATOM 145 CA LEU A 791 -10.543 -3.931 0.232 1.00 6.23 C ATOM 146 C LEU A 791 -9.772 -2.856 -0.513 1.00 5.59 C ATOM 147 O LEU A 791 -8.851 -2.236 0.020 1.00 5.63 O ATOM 148 CB LEU A 791 -9.878 -5.296 0.056 1.00 7.19 C ATOM 149 CG LEU A 791 -8.395 -5.339 0.396 1.00 8.14 C ATOM 150 CD1 LEU A 791 -8.173 -5.053 1.873 1.00 8.67 C ATOM 151 CD2 LEU A 791 -7.791 -6.681 0.010 1.00 8.68 C ATOM 0 H LEU A 791 -12.162 -4.843 -0.722 1.00 6.47 H new ATOM 0 HA LEU A 791 -10.536 -3.671 1.290 1.00 6.23 H new ATOM 0 HB2 LEU A 791 -10.400 -6.021 0.681 1.00 7.19 H new ATOM 0 HB3 LEU A 791 -10.008 -5.616 -0.978 1.00 7.19 H new ATOM 0 HG LEU A 791 -7.892 -4.563 -0.180 1.00 8.14 H new ATOM 0 HD11 LEU A 791 -7.106 -5.089 2.094 1.00 8.67 H new ATOM 0 HD12 LEU A 791 -8.561 -4.063 2.114 1.00 8.67 H new ATOM 0 HD13 LEU A 791 -8.693 -5.802 2.471 1.00 8.67 H new ATOM 0 HD21 LEU A 791 -6.731 -6.689 0.262 1.00 8.68 H new ATOM 0 HD22 LEU A 791 -8.299 -7.478 0.553 1.00 8.68 H new ATOM 0 HD23 LEU A 791 -7.910 -6.839 -1.062 1.00 8.68 H new ATOM 163 N ASP A 792 -10.188 -2.623 -1.732 1.00 5.35 N ATOM 164 CA ASP A 792 -9.573 -1.607 -2.567 1.00 5.15 C ATOM 165 C ASP A 792 -10.568 -0.493 -2.812 1.00 4.42 C ATOM 166 O ASP A 792 -10.313 0.424 -3.592 1.00 4.59 O ATOM 167 CB ASP A 792 -9.084 -2.193 -3.901 1.00 5.99 C ATOM 168 CG ASP A 792 -10.211 -2.675 -4.798 1.00 6.61 C ATOM 169 OD1 ASP A 792 -10.750 -1.858 -5.577 1.00 6.86 O ATOM 170 OD2 ASP A 792 -10.548 -3.880 -4.746 1.00 7.10 O ATOM 0 H ASP A 792 -10.957 -3.125 -2.177 1.00 5.35 H new ATOM 0 HA ASP A 792 -8.700 -1.212 -2.047 1.00 5.15 H new ATOM 0 HB2 ASP A 792 -8.506 -1.436 -4.431 1.00 5.99 H new ATOM 0 HB3 ASP A 792 -8.410 -3.025 -3.698 1.00 5.99 H new ATOM 175 N LYS A 793 -11.686 -0.553 -2.094 1.00 4.10 N ATOM 176 CA LYS A 793 -12.767 0.399 -2.287 1.00 4.01 C ATOM 177 C LYS A 793 -12.360 1.776 -1.781 1.00 3.58 C ATOM 178 O LYS A 793 -12.938 2.791 -2.168 1.00 4.03 O ATOM 179 CB LYS A 793 -14.037 -0.047 -1.567 1.00 4.28 C ATOM 180 CG LYS A 793 -15.289 0.676 -2.047 1.00 4.61 C ATOM 181 CD LYS A 793 -16.482 0.372 -1.160 1.00 5.21 C ATOM 182 CE LYS A 793 -16.325 1.007 0.211 1.00 5.75 C ATOM 183 NZ LYS A 793 -16.385 2.492 0.139 1.00 6.30 N ATOM 0 H LYS A 793 -11.864 -1.253 -1.374 1.00 4.10 H new ATOM 0 HA LYS A 793 -12.972 0.448 -3.357 1.00 4.01 H new ATOM 0 HB2 LYS A 793 -14.169 -1.120 -1.709 1.00 4.28 H new ATOM 0 HB3 LYS A 793 -13.917 0.121 -0.497 1.00 4.28 H new ATOM 0 HG2 LYS A 793 -15.108 1.751 -2.059 1.00 4.61 H new ATOM 0 HG3 LYS A 793 -15.511 0.379 -3.072 1.00 4.61 H new ATOM 0 HD2 LYS A 793 -17.393 0.741 -1.632 1.00 5.21 H new ATOM 0 HD3 LYS A 793 -16.593 -0.707 -1.053 1.00 5.21 H new ATOM 0 HE2 LYS A 793 -17.110 0.643 0.873 1.00 5.75 H new ATOM 0 HE3 LYS A 793 -15.374 0.702 0.647 1.00 5.75 H new ATOM 0 HZ1 LYS A 793 -16.530 2.880 1.093 1.00 6.30 H new ATOM 0 HZ2 LYS A 793 -15.493 2.857 -0.251 1.00 6.30 H new ATOM 0 HZ3 LYS A 793 -17.174 2.778 -0.475 1.00 6.30 H new ATOM 197 N LYS A 794 -11.339 1.798 -0.934 1.00 3.13 N ATOM 198 CA LYS A 794 -10.850 3.037 -0.352 1.00 2.87 C ATOM 199 C LYS A 794 -10.164 3.886 -1.418 1.00 2.23 C ATOM 200 O LYS A 794 -10.192 5.115 -1.361 1.00 2.88 O ATOM 201 CB LYS A 794 -9.864 2.732 0.780 1.00 3.43 C ATOM 202 CG LYS A 794 -10.421 1.820 1.865 1.00 4.13 C ATOM 203 CD LYS A 794 -9.333 1.406 2.842 1.00 4.94 C ATOM 204 CE LYS A 794 -9.826 0.373 3.847 1.00 5.82 C ATOM 205 NZ LYS A 794 -10.807 0.934 4.818 1.00 6.55 N ATOM 0 H LYS A 794 -10.832 0.965 -0.635 1.00 3.13 H new ATOM 0 HA LYS A 794 -11.698 3.591 0.051 1.00 2.87 H new ATOM 0 HB2 LYS A 794 -8.973 2.270 0.355 1.00 3.43 H new ATOM 0 HB3 LYS A 794 -9.550 3.671 1.236 1.00 3.43 H new ATOM 0 HG2 LYS A 794 -11.220 2.333 2.401 1.00 4.13 H new ATOM 0 HG3 LYS A 794 -10.861 0.933 1.409 1.00 4.13 H new ATOM 0 HD2 LYS A 794 -8.487 0.998 2.289 1.00 4.94 H new ATOM 0 HD3 LYS A 794 -8.972 2.285 3.375 1.00 4.94 H new ATOM 0 HE2 LYS A 794 -10.286 -0.457 3.311 1.00 5.82 H new ATOM 0 HE3 LYS A 794 -8.974 -0.033 4.392 1.00 5.82 H new ATOM 0 HZ1 LYS A 794 -11.057 0.207 5.518 1.00 6.55 H new ATOM 0 HZ2 LYS A 794 -10.386 1.752 5.303 1.00 6.55 H new ATOM 0 HZ3 LYS A 794 -11.664 1.235 4.311 1.00 6.55 H new ATOM 219 N ALA A 795 -9.528 3.199 -2.375 1.00 1.46 N ATOM 220 CA ALA A 795 -8.911 3.823 -3.551 1.00 1.19 C ATOM 221 C ALA A 795 -7.715 4.708 -3.203 1.00 0.93 C ATOM 222 O ALA A 795 -7.049 5.235 -4.097 1.00 1.48 O ATOM 223 CB ALA A 795 -9.937 4.609 -4.347 1.00 1.56 C ATOM 0 H ALA A 795 -9.427 2.184 -2.354 1.00 1.46 H new ATOM 0 HA ALA A 795 -8.530 3.007 -4.164 1.00 1.19 H new ATOM 0 HB1 ALA A 795 -9.456 5.062 -5.214 1.00 1.56 H new ATOM 0 HB2 ALA A 795 -10.729 3.939 -4.681 1.00 1.56 H new ATOM 0 HB3 ALA A 795 -10.364 5.391 -3.719 1.00 1.56 H new ATOM 229 N ASN A 796 -7.440 4.863 -1.912 1.00 0.66 N ATOM 230 CA ASN A 796 -6.303 5.651 -1.452 1.00 0.56 C ATOM 231 C ASN A 796 -5.010 4.856 -1.614 1.00 0.43 C ATOM 232 O ASN A 796 -4.391 4.422 -0.639 1.00 0.44 O ATOM 233 CB ASN A 796 -6.507 6.117 0.009 1.00 0.75 C ATOM 234 CG ASN A 796 -7.039 5.041 0.954 1.00 0.93 C ATOM 235 OD1 ASN A 796 -7.852 5.327 1.831 1.00 1.68 O ATOM 236 ND2 ASN A 796 -6.566 3.811 0.821 1.00 1.01 N ATOM 0 H ASN A 796 -7.994 4.450 -1.161 1.00 0.66 H new ATOM 0 HA ASN A 796 -6.227 6.547 -2.068 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.556 6.483 0.396 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.198 6.960 0.014 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -6.876 3.074 1.455 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -5.892 3.601 0.085 1.00 1.01 H new ATOM 243 N LEU A 797 -4.630 4.636 -2.865 1.00 0.40 N ATOM 244 CA LEU A 797 -3.457 3.853 -3.189 1.00 0.32 C ATOM 245 C LEU A 797 -2.327 4.768 -3.648 1.00 0.30 C ATOM 246 O LEU A 797 -2.563 5.811 -4.261 1.00 0.38 O ATOM 247 CB LEU A 797 -3.775 2.846 -4.301 1.00 0.38 C ATOM 248 CG LEU A 797 -5.178 2.226 -4.260 1.00 0.44 C ATOM 249 CD1 LEU A 797 -5.384 1.303 -5.450 1.00 0.55 C ATOM 250 CD2 LEU A 797 -5.404 1.467 -2.966 1.00 0.45 C ATOM 0 H LEU A 797 -5.128 4.997 -3.679 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.148 3.313 -2.294 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.646 3.343 -5.263 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -3.041 2.041 -4.257 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.904 3.037 -4.310 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -6.384 0.871 -5.407 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -5.274 1.871 -6.374 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.642 0.505 -5.424 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -6.406 1.039 -2.966 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.668 0.668 -2.880 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -5.300 2.148 -2.122 1.00 0.45 H new ATOM 262 N LEU A 798 -1.116 4.358 -3.350 1.00 0.23 N ATOM 263 CA LEU A 798 0.097 5.022 -3.808 1.00 0.23 C ATOM 264 C LEU A 798 1.129 3.931 -3.984 1.00 0.21 C ATOM 265 O LEU A 798 0.821 2.773 -3.691 1.00 0.43 O ATOM 266 CB LEU A 798 0.546 6.160 -2.847 1.00 0.31 C ATOM 267 CG LEU A 798 1.039 5.792 -1.430 1.00 0.39 C ATOM 268 CD1 LEU A 798 0.070 4.880 -0.697 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.424 5.181 -1.483 1.00 1.31 C ATOM 0 H LEU A 798 -0.936 3.538 -2.771 1.00 0.23 H new ATOM 0 HA LEU A 798 -0.064 5.539 -4.754 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.346 6.711 -3.341 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.293 6.847 -2.736 1.00 0.31 H new ATOM 0 HG LEU A 798 1.091 6.720 -0.860 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.464 4.652 0.293 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -0.894 5.378 -0.598 1.00 1.30 H new ATOM 0 HD13 LEU A 798 -0.055 3.955 -1.260 1.00 1.30 H new ATOM 0 HD21 LEU A 798 2.750 4.930 -0.474 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.400 4.277 -2.092 1.00 1.31 H new ATOM 0 HD23 LEU A 798 3.120 5.896 -1.922 1.00 1.31 H new ATOM 281 N LYS A 799 2.328 4.232 -4.468 1.00 0.27 N ATOM 282 CA LYS A 799 3.210 3.129 -4.795 1.00 0.25 C ATOM 283 C LYS A 799 4.637 3.314 -4.306 1.00 0.23 C ATOM 284 O LYS A 799 5.242 4.382 -4.403 1.00 0.28 O ATOM 285 CB LYS A 799 3.172 2.796 -6.293 1.00 0.27 C ATOM 286 CG LYS A 799 3.801 3.846 -7.215 1.00 0.32 C ATOM 287 CD LYS A 799 3.015 5.151 -7.239 1.00 1.11 C ATOM 288 CE LYS A 799 3.464 6.064 -8.373 1.00 1.03 C ATOM 289 NZ LYS A 799 4.867 6.539 -8.213 1.00 1.78 N ATOM 0 H LYS A 799 2.692 5.170 -4.634 1.00 0.27 H new ATOM 0 HA LYS A 799 2.817 2.274 -4.245 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.683 1.846 -6.450 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.133 2.652 -6.590 1.00 0.27 H new ATOM 0 HG2 LYS A 799 4.821 4.047 -6.888 1.00 0.32 H new ATOM 0 HG3 LYS A 799 3.863 3.445 -8.227 1.00 0.32 H new ATOM 0 HD2 LYS A 799 1.953 4.933 -7.348 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.139 5.667 -6.287 1.00 1.11 H new ATOM 0 HE2 LYS A 799 3.372 5.532 -9.320 1.00 1.03 H new ATOM 0 HE3 LYS A 799 2.798 6.925 -8.425 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 5.118 7.155 -9.012 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 4.954 7.072 -7.324 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 5.510 5.722 -8.191 1.00 1.78 H new ATOM 303 N CYS A 800 5.121 2.205 -3.760 1.00 0.21 N ATOM 304 CA CYS A 800 6.457 2.041 -3.209 1.00 0.23 C ATOM 305 C CYS A 800 7.544 2.610 -4.117 1.00 0.21 C ATOM 306 O CYS A 800 7.714 2.158 -5.242 1.00 0.25 O ATOM 307 CB CYS A 800 6.646 0.536 -3.031 1.00 0.30 C ATOM 308 SG CYS A 800 8.280 -0.040 -2.532 1.00 0.28 S ATOM 0 H CYS A 800 4.563 1.354 -3.687 1.00 0.21 H new ATOM 0 HA CYS A 800 6.547 2.588 -2.271 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.926 0.191 -2.289 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.390 0.050 -3.973 1.00 0.30 H new ATOM 313 N GLU A 801 8.275 3.596 -3.608 1.00 0.22 N ATOM 314 CA GLU A 801 9.376 4.231 -4.339 1.00 0.27 C ATOM 315 C GLU A 801 10.509 3.250 -4.704 1.00 0.27 C ATOM 316 O GLU A 801 11.472 3.632 -5.369 1.00 0.36 O ATOM 317 CB GLU A 801 9.930 5.384 -3.492 1.00 0.42 C ATOM 318 CG GLU A 801 10.920 6.281 -4.219 1.00 1.31 C ATOM 319 CD GLU A 801 11.428 7.402 -3.342 1.00 1.87 C ATOM 320 OE1 GLU A 801 10.781 8.467 -3.290 1.00 2.42 O ATOM 321 OE2 GLU A 801 12.493 7.233 -2.716 1.00 2.31 O ATOM 0 H GLU A 801 8.124 3.981 -2.676 1.00 0.22 H new ATOM 0 HA GLU A 801 8.976 4.599 -5.284 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.097 5.993 -3.141 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.416 4.969 -2.609 1.00 0.42 H new ATOM 0 HG2 GLU A 801 11.763 5.683 -4.565 1.00 1.31 H new ATOM 0 HG3 GLU A 801 10.443 6.702 -5.104 1.00 1.31 H new ATOM 328 N TYR A 802 10.401 1.991 -4.303 1.00 0.24 N ATOM 329 CA TYR A 802 11.449 1.029 -4.618 1.00 0.28 C ATOM 330 C TYR A 802 11.025 0.113 -5.770 1.00 0.28 C ATOM 331 O TYR A 802 11.799 -0.119 -6.697 1.00 0.51 O ATOM 332 CB TYR A 802 11.832 0.207 -3.381 1.00 0.31 C ATOM 333 CG TYR A 802 13.185 -0.463 -3.494 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.357 0.276 -3.451 1.00 0.53 C ATOM 335 CD2 TYR A 802 13.283 -1.838 -3.661 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.592 -0.336 -3.564 1.00 0.67 C ATOM 337 CE2 TYR A 802 14.513 -2.459 -3.775 1.00 0.67 C ATOM 338 CZ TYR A 802 15.677 -1.686 -3.673 1.00 0.72 C ATOM 339 OH TYR A 802 16.894 -2.316 -3.847 1.00 0.87 O ATOM 0 H TYR A 802 9.616 1.617 -3.770 1.00 0.24 H new ATOM 0 HA TYR A 802 12.329 1.588 -4.937 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.830 0.859 -2.507 1.00 0.31 H new ATOM 0 HB3 TYR A 802 11.071 -0.555 -3.212 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.305 1.348 -3.327 1.00 0.53 H new ATOM 0 HD2 TYR A 802 12.383 -2.433 -3.703 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.491 0.262 -3.566 1.00 0.67 H new ATOM 0 HE2 TYR A 802 14.576 -3.524 -3.940 1.00 0.67 H new ATOM 0 HH TYR A 802 16.756 -3.285 -3.903 1.00 0.87 H new ATOM 349 N CYS A 803 9.803 -0.407 -5.712 1.00 0.28 N ATOM 350 CA CYS A 803 9.311 -1.316 -6.750 1.00 0.26 C ATOM 351 C CYS A 803 8.134 -0.741 -7.536 1.00 0.22 C ATOM 352 O CYS A 803 7.983 -1.037 -8.724 1.00 0.25 O ATOM 353 CB CYS A 803 8.930 -2.663 -6.136 1.00 0.29 C ATOM 354 SG CYS A 803 7.835 -2.520 -4.692 1.00 0.29 S ATOM 0 H CYS A 803 9.136 -0.218 -4.964 1.00 0.28 H new ATOM 0 HA CYS A 803 10.126 -1.454 -7.460 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.440 -3.273 -6.895 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.838 -3.189 -5.842 1.00 0.29 H new ATOM 359 N GLY A 804 7.307 0.069 -6.900 1.00 0.22 N ATOM 360 CA GLY A 804 6.212 0.689 -7.609 1.00 0.24 C ATOM 361 C GLY A 804 4.910 -0.068 -7.456 1.00 0.23 C ATOM 362 O GLY A 804 4.043 -0.002 -8.325 1.00 0.27 O ATOM 0 H GLY A 804 7.373 0.308 -5.911 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.080 1.708 -7.244 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.464 0.759 -8.667 1.00 0.24 H new ATOM 366 N LYS A 805 4.768 -0.785 -6.353 1.00 0.22 N ATOM 367 CA LYS A 805 3.530 -1.499 -6.072 1.00 0.26 C ATOM 368 C LYS A 805 2.456 -0.524 -5.608 1.00 0.20 C ATOM 369 O LYS A 805 2.656 0.194 -4.627 1.00 0.21 O ATOM 370 CB LYS A 805 3.739 -2.558 -4.985 1.00 0.39 C ATOM 371 CG LYS A 805 4.669 -3.694 -5.372 1.00 0.96 C ATOM 372 CD LYS A 805 4.831 -4.674 -4.218 1.00 1.57 C ATOM 373 CE LYS A 805 5.746 -5.837 -4.571 1.00 2.01 C ATOM 374 NZ LYS A 805 5.207 -6.663 -5.682 1.00 2.31 N ATOM 0 H LYS A 805 5.490 -0.889 -5.640 1.00 0.22 H new ATOM 0 HA LYS A 805 3.215 -1.991 -6.992 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.135 -2.071 -4.094 1.00 0.39 H new ATOM 0 HB3 LYS A 805 2.770 -2.977 -4.715 1.00 0.39 H new ATOM 0 HG2 LYS A 805 4.273 -4.214 -6.244 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.642 -3.293 -5.655 1.00 0.96 H new ATOM 0 HD2 LYS A 805 5.233 -4.148 -3.352 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.852 -5.059 -3.931 1.00 1.57 H new ATOM 0 HE2 LYS A 805 6.727 -5.453 -4.850 1.00 2.01 H new ATOM 0 HE3 LYS A 805 5.888 -6.464 -3.691 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 5.782 -7.524 -5.785 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 4.223 -6.927 -5.473 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 5.238 -6.118 -6.567 1.00 2.31 H new ATOM 388 N TYR A 806 1.324 -0.511 -6.298 1.00 0.18 N ATOM 389 CA TYR A 806 0.205 0.330 -5.901 1.00 0.18 C ATOM 390 C TYR A 806 -0.627 -0.427 -4.891 1.00 0.21 C ATOM 391 O TYR A 806 -1.076 -1.544 -5.150 1.00 0.26 O ATOM 392 CB TYR A 806 -0.671 0.726 -7.092 1.00 0.23 C ATOM 393 CG TYR A 806 0.020 1.567 -8.140 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.857 0.988 -9.084 1.00 0.50 C ATOM 395 CD2 TYR A 806 -0.187 2.939 -8.199 1.00 0.49 C ATOM 396 CE1 TYR A 806 1.466 1.754 -10.058 1.00 0.69 C ATOM 397 CE2 TYR A 806 0.423 3.710 -9.168 1.00 0.66 C ATOM 398 CZ TYR A 806 1.248 3.113 -10.095 1.00 0.72 C ATOM 399 OH TYR A 806 1.847 3.876 -11.068 1.00 0.93 O ATOM 0 H TYR A 806 1.157 -1.072 -7.133 1.00 0.18 H new ATOM 0 HA TYR A 806 0.602 1.250 -5.471 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -1.047 -0.181 -7.565 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.537 1.274 -6.721 1.00 0.23 H new ATOM 0 HD1 TYR A 806 1.034 -0.077 -9.056 1.00 0.50 H new ATOM 0 HD2 TYR A 806 -0.836 3.410 -7.475 1.00 0.49 H new ATOM 0 HE1 TYR A 806 2.111 1.289 -10.788 1.00 0.69 H new ATOM 0 HE2 TYR A 806 0.254 4.776 -9.199 1.00 0.66 H new ATOM 0 HH TYR A 806 1.589 4.814 -10.953 1.00 0.93 H new ATOM 409 N ALA A 807 -0.814 0.180 -3.739 1.00 0.22 N ATOM 410 CA ALA A 807 -1.461 -0.488 -2.634 1.00 0.26 C ATOM 411 C ALA A 807 -2.046 0.533 -1.675 1.00 0.24 C ATOM 412 O ALA A 807 -1.688 1.713 -1.728 1.00 0.24 O ATOM 413 CB ALA A 807 -0.451 -1.389 -1.932 1.00 0.31 C ATOM 0 H ALA A 807 -0.525 1.139 -3.544 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.281 -1.103 -3.004 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.934 -1.896 -1.097 1.00 0.31 H new ATOM 0 HB2 ALA A 807 -0.073 -2.130 -2.636 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.378 -0.786 -1.560 1.00 0.31 H new ATOM 419 N PRO A 808 -2.964 0.105 -0.796 1.00 0.25 N ATOM 420 CA PRO A 808 -3.585 1.001 0.170 1.00 0.24 C ATOM 421 C PRO A 808 -2.567 1.516 1.175 1.00 0.22 C ATOM 422 O PRO A 808 -1.763 0.751 1.708 1.00 0.24 O ATOM 423 CB PRO A 808 -4.644 0.129 0.856 1.00 0.28 C ATOM 424 CG PRO A 808 -4.188 -1.275 0.643 1.00 0.57 C ATOM 425 CD PRO A 808 -3.454 -1.282 -0.667 1.00 0.32 C ATOM 0 HA PRO A 808 -4.011 1.889 -0.298 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.719 0.362 1.918 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.631 0.293 0.423 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -3.538 -1.601 1.455 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.035 -1.960 0.618 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.633 -1.999 -0.663 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -4.111 -1.554 -1.493 1.00 0.32 H new ATOM 433 N ALA A 809 -2.596 2.832 1.379 1.00 0.22 N ATOM 434 CA ALA A 809 -1.716 3.527 2.328 1.00 0.24 C ATOM 435 C ALA A 809 -1.595 2.796 3.668 1.00 0.24 C ATOM 436 O ALA A 809 -0.586 2.914 4.362 1.00 0.29 O ATOM 437 CB ALA A 809 -2.227 4.940 2.557 1.00 0.28 C ATOM 0 H ALA A 809 -3.236 3.455 0.887 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.720 3.551 1.886 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.573 5.454 3.261 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.238 5.481 1.611 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.238 4.900 2.963 1.00 0.28 H new ATOM 443 N GLU A 810 -2.644 2.056 4.014 1.00 0.23 N ATOM 444 CA GLU A 810 -2.694 1.266 5.239 1.00 0.25 C ATOM 445 C GLU A 810 -1.541 0.256 5.293 1.00 0.26 C ATOM 446 O GLU A 810 -0.959 0.010 6.351 1.00 0.34 O ATOM 447 CB GLU A 810 -4.049 0.548 5.306 1.00 0.31 C ATOM 448 CG GLU A 810 -4.104 -0.631 6.265 1.00 1.25 C ATOM 449 CD GLU A 810 -4.090 -0.220 7.723 1.00 2.13 C ATOM 450 OE1 GLU A 810 -5.112 0.303 8.212 1.00 2.64 O ATOM 451 OE2 GLU A 810 -3.047 -0.401 8.382 1.00 2.86 O ATOM 0 H GLU A 810 -3.490 1.987 3.448 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.585 1.927 6.099 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.812 1.270 5.597 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -4.307 0.197 4.307 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -5.006 -1.210 6.067 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -3.255 -1.287 6.072 1.00 1.25 H new ATOM 458 N GLN A 811 -1.195 -0.294 4.138 1.00 0.30 N ATOM 459 CA GLN A 811 -0.216 -1.358 4.055 1.00 0.39 C ATOM 460 C GLN A 811 1.188 -0.774 4.074 1.00 0.40 C ATOM 461 O GLN A 811 2.139 -1.433 4.490 1.00 0.54 O ATOM 462 CB GLN A 811 -0.456 -2.180 2.788 1.00 0.55 C ATOM 463 CG GLN A 811 0.491 -3.364 2.621 1.00 0.79 C ATOM 464 CD GLN A 811 1.558 -3.153 1.554 1.00 0.76 C ATOM 465 OE1 GLN A 811 2.681 -3.638 1.683 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.210 -2.484 0.466 1.00 0.80 N ATOM 0 H GLN A 811 -1.585 -0.014 3.238 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.319 -2.018 4.916 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -1.482 -2.548 2.796 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.359 -1.527 1.921 1.00 0.55 H new ATOM 0 HG2 GLN A 811 0.979 -3.564 3.575 1.00 0.79 H new ATOM 0 HG3 GLN A 811 -0.091 -4.250 2.369 1.00 0.79 H new ATOM 0 HE21 GLN A 811 0.271 -2.093 0.386 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.880 -2.360 -0.293 1.00 0.80 H new ATOM 475 N PHE A 812 1.309 0.466 3.599 1.00 0.41 N ATOM 476 CA PHE A 812 2.571 1.197 3.640 1.00 0.45 C ATOM 477 C PHE A 812 2.975 1.573 5.062 1.00 0.50 C ATOM 478 O PHE A 812 3.201 2.740 5.385 1.00 0.50 O ATOM 479 CB PHE A 812 2.456 2.452 2.773 1.00 0.43 C ATOM 480 CG PHE A 812 2.445 2.139 1.307 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.304 1.648 0.696 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.583 2.316 0.545 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.301 1.340 -0.648 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.586 2.012 -0.800 1.00 0.54 C ATOM 485 CZ PHE A 812 2.444 1.521 -1.398 1.00 0.46 C ATOM 0 H PHE A 812 0.540 0.987 3.178 1.00 0.41 H new ATOM 0 HA PHE A 812 3.351 0.543 3.250 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.543 2.987 3.034 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.290 3.119 2.992 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.406 1.505 1.279 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.481 2.697 1.008 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.404 0.957 -1.113 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.482 2.158 -1.385 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.445 1.279 -2.451 1.00 0.46 H new ATOM 495 N ARG A 813 3.087 0.556 5.894 1.00 0.61 N ATOM 496 CA ARG A 813 3.536 0.691 7.269 1.00 0.70 C ATOM 497 C ARG A 813 5.052 0.790 7.334 1.00 0.61 C ATOM 498 O ARG A 813 5.660 0.611 8.388 1.00 1.07 O ATOM 499 CB ARG A 813 3.021 -0.484 8.100 1.00 0.98 C ATOM 500 CG ARG A 813 1.508 -0.472 8.226 1.00 1.09 C ATOM 501 CD ARG A 813 0.998 -1.503 9.214 1.00 1.43 C ATOM 502 NE ARG A 813 -0.433 -1.333 9.477 1.00 2.25 N ATOM 503 CZ ARG A 813 -0.975 -1.352 10.694 1.00 3.06 C ATOM 504 NH1 ARG A 813 -0.205 -1.477 11.770 1.00 3.30 N ATOM 505 NH2 ARG A 813 -2.287 -1.204 10.836 1.00 4.06 N ATOM 0 H ARG A 813 2.865 -0.404 5.631 1.00 0.61 H new ATOM 0 HA ARG A 813 3.130 1.613 7.686 1.00 0.70 H new ATOM 0 HB2 ARG A 813 3.339 -1.420 7.641 1.00 0.98 H new ATOM 0 HB3 ARG A 813 3.468 -0.449 9.094 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.181 0.519 8.539 1.00 1.09 H new ATOM 0 HG3 ARG A 813 1.064 -0.660 7.248 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.181 -2.504 8.824 1.00 1.43 H new ATOM 0 HD3 ARG A 813 1.553 -1.419 10.148 1.00 1.43 H new ATOM 0 HE ARG A 813 -1.053 -1.191 8.679 1.00 2.25 H new ATOM 0 HH11 ARG A 813 0.806 -1.559 11.667 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -0.625 -1.491 12.699 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -2.878 -1.076 10.014 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -2.704 -1.218 11.767 1.00 4.06 H new ATOM 519 N GLY A 814 5.647 1.095 6.193 1.00 1.42 N ATOM 520 CA GLY A 814 7.014 1.554 6.167 1.00 1.49 C ATOM 521 C GLY A 814 7.040 3.066 6.245 1.00 1.28 C ATOM 522 O GLY A 814 7.855 3.720 5.596 1.00 2.06 O ATOM 0 H GLY A 814 5.201 1.031 5.278 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.568 1.126 7.002 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.505 1.218 5.254 1.00 1.49 H new ATOM 526 N SER A 815 6.102 3.608 7.028 1.00 0.54 N ATOM 527 CA SER A 815 5.921 5.049 7.187 1.00 0.73 C ATOM 528 C SER A 815 5.618 5.738 5.854 1.00 0.74 C ATOM 529 O SER A 815 6.126 6.826 5.574 1.00 1.58 O ATOM 530 CB SER A 815 7.136 5.684 7.870 1.00 1.16 C ATOM 531 OG SER A 815 7.413 5.038 9.101 1.00 1.93 O ATOM 0 H SER A 815 5.443 3.052 7.573 1.00 0.54 H new ATOM 0 HA SER A 815 5.054 5.196 7.831 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.004 5.617 7.215 1.00 1.16 H new ATOM 0 HB3 SER A 815 6.949 6.744 8.044 1.00 1.16 H new ATOM 0 HG SER A 815 8.193 5.456 9.522 1.00 1.93 H new ATOM 537 N LYS A 816 4.755 5.096 5.057 1.00 0.63 N ATOM 538 CA LYS A 816 4.218 5.686 3.826 1.00 0.54 C ATOM 539 C LYS A 816 5.340 6.175 2.918 1.00 0.54 C ATOM 540 O LYS A 816 5.391 7.340 2.527 1.00 0.77 O ATOM 541 CB LYS A 816 3.263 6.841 4.144 1.00 0.68 C ATOM 542 CG LYS A 816 1.874 6.415 4.610 1.00 0.87 C ATOM 543 CD LYS A 816 1.917 5.576 5.877 1.00 1.16 C ATOM 544 CE LYS A 816 0.526 5.363 6.453 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.064 6.632 6.956 1.00 1.66 N ATOM 0 H LYS A 816 4.410 4.155 5.247 1.00 0.63 H new ATOM 0 HA LYS A 816 3.663 4.907 3.304 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.714 7.464 4.916 1.00 0.68 H new ATOM 0 HB3 LYS A 816 3.158 7.462 3.254 1.00 0.68 H new ATOM 0 HG2 LYS A 816 1.265 7.302 4.786 1.00 0.87 H new ATOM 0 HG3 LYS A 816 1.387 5.846 3.818 1.00 0.87 H new ATOM 0 HD2 LYS A 816 2.373 4.610 5.660 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.547 6.067 6.618 1.00 1.16 H new ATOM 0 HE2 LYS A 816 -0.123 4.939 5.687 1.00 1.24 H new ATOM 0 HE3 LYS A 816 0.576 4.638 7.266 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -0.851 6.417 7.601 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 0.662 7.175 7.465 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.416 7.193 6.154 1.00 1.66 H new ATOM 559 N ARG A 817 6.228 5.263 2.593 1.00 0.44 N ATOM 560 CA ARG A 817 7.373 5.535 1.742 1.00 0.44 C ATOM 561 C ARG A 817 7.606 4.314 0.889 1.00 0.33 C ATOM 562 O ARG A 817 7.843 4.398 -0.320 1.00 0.34 O ATOM 563 CB ARG A 817 8.615 5.820 2.592 1.00 0.52 C ATOM 564 CG ARG A 817 8.702 7.246 3.104 1.00 0.74 C ATOM 565 CD ARG A 817 9.152 8.200 2.010 1.00 1.10 C ATOM 566 NE ARG A 817 10.514 7.907 1.559 1.00 1.63 N ATOM 567 CZ ARG A 817 10.896 7.918 0.282 1.00 2.30 C ATOM 568 NH1 ARG A 817 10.027 8.208 -0.675 1.00 2.59 N ATOM 569 NH2 ARG A 817 12.152 7.641 -0.045 1.00 3.20 N ATOM 0 H ARG A 817 6.178 4.296 2.915 1.00 0.44 H new ATOM 0 HA ARG A 817 7.182 6.410 1.121 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.624 5.139 3.443 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.504 5.603 2.001 1.00 0.52 H new ATOM 0 HG2 ARG A 817 7.729 7.558 3.484 1.00 0.74 H new ATOM 0 HG3 ARG A 817 9.400 7.292 3.940 1.00 0.74 H new ATOM 0 HD2 ARG A 817 8.467 8.133 1.165 1.00 1.10 H new ATOM 0 HD3 ARG A 817 9.104 9.225 2.379 1.00 1.10 H new ATOM 0 HE ARG A 817 11.214 7.680 2.266 1.00 1.63 H new ATOM 0 HH11 ARG A 817 9.059 8.425 -0.437 1.00 2.59 H new ATOM 0 HH12 ARG A 817 10.326 8.215 -1.650 1.00 2.59 H new ATOM 0 HH21 ARG A 817 12.831 7.418 0.683 1.00 3.20 H new ATOM 0 HH22 ARG A 817 12.438 7.651 -1.024 1.00 3.20 H new ATOM 583 N PHE A 818 7.489 3.172 1.538 1.00 0.28 N ATOM 584 CA PHE A 818 7.588 1.896 0.890 1.00 0.27 C ATOM 585 C PHE A 818 6.463 1.022 1.387 1.00 0.33 C ATOM 586 O PHE A 818 5.854 1.325 2.417 1.00 0.52 O ATOM 587 CB PHE A 818 8.944 1.258 1.200 1.00 0.25 C ATOM 588 CG PHE A 818 10.090 2.128 0.774 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.493 2.168 -0.552 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.786 2.878 1.708 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.564 2.945 -0.937 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.862 3.654 1.328 1.00 0.44 C ATOM 593 CZ PHE A 818 12.163 3.788 -0.028 1.00 0.40 C ATOM 0 H PHE A 818 7.321 3.113 2.542 1.00 0.28 H new ATOM 0 HA PHE A 818 7.509 2.013 -0.191 1.00 0.27 H new ATOM 0 HB2 PHE A 818 9.016 1.063 2.270 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.014 0.294 0.695 1.00 0.25 H new ATOM 0 HD1 PHE A 818 9.963 1.585 -1.290 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.483 2.855 2.744 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.933 2.893 -1.951 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.465 4.153 2.072 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.858 4.545 -0.361 1.00 0.40 H new ATOM 603 N CYS A 819 6.166 -0.023 0.648 1.00 0.27 N ATOM 604 CA CYS A 819 5.231 -1.036 1.090 1.00 0.31 C ATOM 605 C CYS A 819 5.854 -1.797 2.280 1.00 0.50 C ATOM 606 O CYS A 819 6.734 -1.255 2.950 1.00 1.36 O ATOM 607 CB CYS A 819 4.803 -1.907 -0.103 1.00 0.45 C ATOM 608 SG CYS A 819 6.048 -2.025 -1.414 1.00 0.47 S ATOM 0 H CYS A 819 6.564 -0.196 -0.275 1.00 0.27 H new ATOM 0 HA CYS A 819 4.303 -0.603 1.463 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.573 -2.910 0.257 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.884 -1.501 -0.525 1.00 0.45 H new ATOM 613 N SER A 820 5.399 -3.007 2.568 1.00 0.53 N ATOM 614 CA SER A 820 5.634 -3.628 3.868 1.00 0.40 C ATOM 615 C SER A 820 7.129 -3.977 4.104 1.00 0.43 C ATOM 616 O SER A 820 8.025 -3.356 3.523 1.00 0.53 O ATOM 617 CB SER A 820 4.715 -4.848 3.968 1.00 0.61 C ATOM 618 OG SER A 820 4.830 -5.671 2.815 1.00 1.18 O ATOM 0 H SER A 820 4.863 -3.582 1.918 1.00 0.53 H new ATOM 0 HA SER A 820 5.396 -2.923 4.664 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.967 -5.425 4.857 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.682 -4.520 4.083 1.00 0.61 H new ATOM 0 HG SER A 820 4.234 -6.444 2.904 1.00 1.18 H new ATOM 624 N MET A 821 7.411 -4.997 4.907 1.00 0.44 N ATOM 625 CA MET A 821 8.730 -5.126 5.530 1.00 0.45 C ATOM 626 C MET A 821 9.814 -5.476 4.525 1.00 0.37 C ATOM 627 O MET A 821 10.861 -4.831 4.501 1.00 0.33 O ATOM 628 CB MET A 821 8.694 -6.197 6.621 1.00 0.61 C ATOM 629 CG MET A 821 7.993 -5.759 7.900 1.00 0.98 C ATOM 630 SD MET A 821 9.049 -4.820 9.037 1.00 1.57 S ATOM 631 CE MET A 821 9.252 -3.251 8.186 1.00 2.10 C ATOM 0 H MET A 821 6.754 -5.741 5.142 1.00 0.44 H new ATOM 0 HA MET A 821 8.973 -4.155 5.961 1.00 0.45 H new ATOM 0 HB2 MET A 821 8.193 -7.082 6.230 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.716 -6.490 6.862 1.00 0.61 H new ATOM 0 HG2 MET A 821 7.128 -5.150 7.638 1.00 0.98 H new ATOM 0 HG3 MET A 821 7.616 -6.642 8.416 1.00 0.98 H new ATOM 0 HE1 MET A 821 9.402 -2.457 8.918 1.00 2.10 H new ATOM 0 HE2 MET A 821 10.118 -3.304 7.526 1.00 2.10 H new ATOM 0 HE3 MET A 821 8.360 -3.038 7.597 1.00 2.10 H new ATOM 641 N THR A 822 9.553 -6.480 3.703 1.00 0.41 N ATOM 642 CA THR A 822 10.461 -6.873 2.628 1.00 0.41 C ATOM 643 C THR A 822 10.973 -5.663 1.840 1.00 0.35 C ATOM 644 O THR A 822 12.178 -5.508 1.634 1.00 0.37 O ATOM 645 CB THR A 822 9.736 -7.817 1.652 1.00 0.53 C ATOM 646 OG1 THR A 822 9.022 -8.820 2.391 1.00 0.73 O ATOM 647 CG2 THR A 822 10.722 -8.487 0.709 1.00 0.77 C ATOM 0 H THR A 822 8.707 -7.047 3.759 1.00 0.41 H new ATOM 0 HA THR A 822 11.312 -7.373 3.091 1.00 0.41 H new ATOM 0 HB THR A 822 9.037 -7.227 1.059 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.560 -9.419 1.768 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.184 -9.149 0.030 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.249 -7.726 0.133 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.441 -9.067 1.287 1.00 0.77 H new ATOM 655 N CYS A 823 10.060 -4.816 1.406 1.00 0.33 N ATOM 656 CA CYS A 823 10.413 -3.672 0.583 1.00 0.30 C ATOM 657 C CYS A 823 11.145 -2.579 1.361 1.00 0.25 C ATOM 658 O CYS A 823 12.232 -2.151 0.954 1.00 0.30 O ATOM 659 CB CYS A 823 9.167 -3.133 -0.087 1.00 0.31 C ATOM 660 SG CYS A 823 8.480 -4.278 -1.309 1.00 0.62 S ATOM 0 H CYS A 823 9.064 -4.898 1.610 1.00 0.33 H new ATOM 0 HA CYS A 823 11.117 -4.012 -0.176 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.413 -2.923 0.672 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.402 -2.186 -0.574 1.00 0.31 H new ATOM 665 N ALA A 824 10.558 -2.128 2.469 1.00 0.21 N ATOM 666 CA ALA A 824 11.162 -1.076 3.273 1.00 0.23 C ATOM 667 C ALA A 824 12.572 -1.455 3.722 1.00 0.26 C ATOM 668 O ALA A 824 13.509 -0.671 3.568 1.00 0.32 O ATOM 669 CB ALA A 824 10.292 -0.782 4.482 1.00 0.26 C ATOM 0 H ALA A 824 9.668 -2.476 2.826 1.00 0.21 H new ATOM 0 HA ALA A 824 11.237 -0.182 2.654 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.752 0.006 5.078 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.306 -0.458 4.150 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.193 -1.683 5.087 1.00 0.26 H new ATOM 675 N LYS A 825 12.729 -2.677 4.244 1.00 0.26 N ATOM 676 CA LYS A 825 14.013 -3.113 4.784 1.00 0.38 C ATOM 677 C LYS A 825 15.073 -3.177 3.694 1.00 0.41 C ATOM 678 O LYS A 825 16.252 -2.954 3.956 1.00 0.49 O ATOM 679 CB LYS A 825 13.902 -4.491 5.460 1.00 0.49 C ATOM 680 CG LYS A 825 13.824 -5.663 4.491 1.00 1.13 C ATOM 681 CD LYS A 825 13.780 -6.999 5.220 1.00 1.92 C ATOM 682 CE LYS A 825 15.052 -7.262 6.024 1.00 2.14 C ATOM 683 NZ LYS A 825 16.250 -7.420 5.155 1.00 2.60 N ATOM 0 H LYS A 825 11.986 -3.374 4.302 1.00 0.26 H new ATOM 0 HA LYS A 825 14.308 -2.376 5.531 1.00 0.38 H new ATOM 0 HB2 LYS A 825 14.763 -4.632 6.113 1.00 0.49 H new ATOM 0 HB3 LYS A 825 13.016 -4.500 6.095 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.936 -5.560 3.867 1.00 1.13 H new ATOM 0 HG3 LYS A 825 14.686 -5.641 3.824 1.00 1.13 H new ATOM 0 HD2 LYS A 825 12.920 -7.017 5.889 1.00 1.92 H new ATOM 0 HD3 LYS A 825 13.638 -7.801 4.496 1.00 1.92 H new ATOM 0 HE2 LYS A 825 15.216 -6.438 6.719 1.00 2.14 H new ATOM 0 HE3 LYS A 825 14.920 -8.163 6.623 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 17.063 -7.713 5.734 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 16.061 -8.143 4.432 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 16.464 -6.514 4.691 1.00 2.60 H new ATOM 697 N ARG A 826 14.658 -3.494 2.468 1.00 0.39 N ATOM 698 CA ARG A 826 15.614 -3.693 1.387 1.00 0.51 C ATOM 699 C ARG A 826 16.201 -2.357 0.946 1.00 0.52 C ATOM 700 O ARG A 826 17.292 -2.294 0.382 1.00 0.65 O ATOM 701 CB ARG A 826 14.945 -4.413 0.214 1.00 0.61 C ATOM 702 CG ARG A 826 15.895 -4.818 -0.902 1.00 0.77 C ATOM 703 CD ARG A 826 15.184 -5.678 -1.934 1.00 1.19 C ATOM 704 NE ARG A 826 16.042 -6.028 -3.064 1.00 1.87 N ATOM 705 CZ ARG A 826 15.750 -6.981 -3.949 1.00 2.68 C ATOM 706 NH1 ARG A 826 14.652 -7.713 -3.802 1.00 3.04 N ATOM 707 NH2 ARG A 826 16.566 -7.211 -4.969 1.00 3.53 N ATOM 0 H ARG A 826 13.680 -3.616 2.204 1.00 0.39 H new ATOM 0 HA ARG A 826 16.430 -4.318 1.749 1.00 0.51 H new ATOM 0 HB2 ARG A 826 14.445 -5.305 0.590 1.00 0.61 H new ATOM 0 HB3 ARG A 826 14.173 -3.765 -0.201 1.00 0.61 H new ATOM 0 HG2 ARG A 826 16.300 -3.927 -1.382 1.00 0.77 H new ATOM 0 HG3 ARG A 826 16.739 -5.367 -0.485 1.00 0.77 H new ATOM 0 HD2 ARG A 826 14.828 -6.591 -1.457 1.00 1.19 H new ATOM 0 HD3 ARG A 826 14.306 -5.147 -2.301 1.00 1.19 H new ATOM 0 HE ARG A 826 16.915 -5.513 -3.182 1.00 1.87 H new ATOM 0 HH11 ARG A 826 14.030 -7.547 -3.011 1.00 3.04 H new ATOM 0 HH12 ARG A 826 14.430 -8.442 -4.480 1.00 3.04 H new ATOM 0 HH21 ARG A 826 17.417 -6.659 -5.076 1.00 3.53 H new ATOM 0 HH22 ARG A 826 16.343 -7.940 -5.646 1.00 3.53 H new ATOM 721 N TYR A 827 15.464 -1.289 1.218 1.00 0.40 N ATOM 722 CA TYR A 827 15.950 0.052 0.933 1.00 0.45 C ATOM 723 C TYR A 827 16.802 0.542 2.108 1.00 0.77 C ATOM 724 O TYR A 827 17.525 1.530 1.993 1.00 1.15 O ATOM 725 CB TYR A 827 14.780 0.998 0.645 1.00 0.43 C ATOM 726 CG TYR A 827 15.185 2.390 0.204 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.515 2.651 -1.121 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.250 3.436 1.114 1.00 0.87 C ATOM 729 CE1 TYR A 827 15.903 3.914 -1.523 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.633 4.703 0.719 1.00 1.13 C ATOM 731 CZ TYR A 827 15.899 4.950 -0.612 1.00 1.21 C ATOM 732 OH TYR A 827 16.347 6.197 -0.997 1.00 1.49 O ATOM 0 H TYR A 827 14.533 -1.325 1.633 1.00 0.40 H new ATOM 0 HA TYR A 827 16.574 0.034 0.040 1.00 0.45 H new ATOM 0 HB2 TYR A 827 14.154 0.554 -0.129 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.167 1.080 1.543 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.467 1.853 -1.848 1.00 0.86 H new ATOM 0 HD2 TYR A 827 14.997 3.256 2.148 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.208 4.090 -2.544 1.00 1.12 H new ATOM 0 HE2 TYR A 827 15.724 5.495 1.447 1.00 1.13 H new ATOM 0 HH TYR A 827 16.279 6.817 -0.241 1.00 1.49 H new ATOM 742 N ASN A 828 16.707 -0.182 3.229 1.00 0.87 N ATOM 743 CA ASN A 828 17.486 0.105 4.438 1.00 1.25 C ATOM 744 C ASN A 828 16.993 1.375 5.108 1.00 1.95 C ATOM 745 O ASN A 828 16.080 1.280 5.951 1.00 2.50 O ATOM 746 CB ASN A 828 18.993 0.209 4.138 1.00 1.71 C ATOM 747 CG ASN A 828 19.662 -1.140 3.936 1.00 2.24 C ATOM 748 OD1 ASN A 828 18.909 -2.123 3.471 1.00 3.10 O flip ATOM 749 ND2 ASN A 828 20.852 -1.303 4.212 1.00 2.29 N flip ATOM 750 OXT ASN A 828 17.511 2.465 4.791 1.00 2.75 O ATOM 0 H ASN A 828 16.086 -0.986 3.323 1.00 0.87 H new ATOM 0 HA ASN A 828 17.341 -0.732 5.121 1.00 1.25 H new ATOM 0 HB2 ASN A 828 19.137 0.815 3.244 1.00 1.71 H new ATOM 0 HB3 ASN A 828 19.484 0.731 4.959 1.00 1.71 H new ATOM 0 HD21 ASN A 828 21.404 -0.523 4.569 1.00 2.29 H new ATOM 0 HD22 ASN A 828 21.285 -2.218 4.084 1.00 2.29 H new TER 757 ASN A 828 HETATM 758 ZN ZN A 829 8.151 -2.362 -2.466 1.00 0.37 ZN