USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=14 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 799 LYS NZ :NH3+ -176:sc= 1.07 (180deg=0) USER MOD Set 1.2: A 806 TYR OH : rot 180:sc= 0.925 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 786 SER OG : rot -105:sc= 0.821 USER MOD Single : A 788 SER OG : rot 140:sc= -0.451 USER MOD Single : A 793 LYS NZ :NH3+ 158:sc= 1.23 (180deg=0.923) USER MOD Single : A 794 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 796 ASN :FLIP amide:sc= -0.706 F(o=-4.1!,f=-0.71) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 811 GLN : amide:sc= -0.298 X(o=-0.3,f=0) USER MOD Single : A 815 SER OG : rot 43:sc= 0.0219 USER MOD Single : A 816 LYS NZ :NH3+ -167:sc= -0.025 (180deg=-0.191) USER MOD Single : A 820 SER OG : rot 180:sc= 0.0458 USER MOD Single : A 821 MET CE :methyl -110:sc= -0.408 (180deg=-2.23!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.0187 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= 1.23 K(o=1.2,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.036 6.965 -3.888 1.00 12.46 N ATOM 2 CA GLY A 1 -23.307 5.910 -3.145 1.00 11.79 C ATOM 3 C GLY A 1 -21.943 5.650 -3.740 1.00 10.99 C ATOM 4 O GLY A 1 -21.170 6.585 -3.952 1.00 10.97 O ATOM 0 H1 GLY A 1 -24.968 7.116 -3.451 1.00 12.46 H new ATOM 0 H2 GLY A 1 -23.491 7.850 -3.858 1.00 12.46 H new ATOM 0 H3 GLY A 1 -24.161 6.669 -4.877 1.00 12.46 H new ATOM 0 HA2 GLY A 1 -23.199 6.208 -2.102 1.00 11.79 H new ATOM 0 HA3 GLY A 1 -23.890 4.989 -3.154 1.00 11.79 H new ATOM 10 N THR A 2 -21.649 4.381 -4.011 1.00 10.53 N ATOM 11 CA THR A 2 -20.391 3.992 -4.634 1.00 9.94 C ATOM 12 C THR A 2 -19.195 4.434 -3.784 1.00 9.34 C ATOM 13 O THR A 2 -18.401 5.295 -4.174 1.00 9.37 O ATOM 14 CB THR A 2 -20.283 4.565 -6.064 1.00 10.31 C ATOM 15 OG1 THR A 2 -21.464 4.226 -6.804 1.00 10.84 O ATOM 16 CG2 THR A 2 -19.068 4.011 -6.793 1.00 10.05 C ATOM 0 H THR A 2 -22.272 3.600 -3.806 1.00 10.53 H new ATOM 0 HA THR A 2 -20.376 2.904 -4.700 1.00 9.94 H new ATOM 0 HB THR A 2 -20.178 5.647 -5.987 1.00 10.31 H new ATOM 0 HG1 THR A 2 -21.397 4.591 -7.711 1.00 10.84 H new ATOM 0 HG21 THR A 2 -19.021 4.434 -7.796 1.00 10.05 H new ATOM 0 HG22 THR A 2 -18.163 4.275 -6.245 1.00 10.05 H new ATOM 0 HG23 THR A 2 -19.148 2.926 -6.860 1.00 10.05 H new ATOM 24 N ARG A 3 -19.098 3.847 -2.601 1.00 9.06 N ATOM 25 CA ARG A 3 -17.970 4.087 -1.711 1.00 8.71 C ATOM 26 C ARG A 3 -17.004 2.912 -1.790 1.00 7.87 C ATOM 27 O ARG A 3 -15.867 2.987 -1.332 1.00 7.62 O ATOM 28 CB ARG A 3 -18.451 4.310 -0.275 1.00 9.23 C ATOM 29 CG ARG A 3 -19.417 3.247 0.233 1.00 9.75 C ATOM 30 CD ARG A 3 -19.991 3.626 1.592 1.00 10.61 C ATOM 31 NE ARG A 3 -20.532 4.984 1.587 1.00 11.26 N ATOM 32 CZ ARG A 3 -21.823 5.281 1.717 1.00 12.04 C ATOM 33 NH1 ARG A 3 -22.714 4.325 1.940 1.00 12.27 N ATOM 34 NH2 ARG A 3 -22.219 6.541 1.636 1.00 12.75 N ATOM 0 H ARG A 3 -19.792 3.196 -2.232 1.00 9.06 H new ATOM 0 HA ARG A 3 -17.450 4.992 -2.026 1.00 8.71 H new ATOM 0 HB2 ARG A 3 -17.584 4.343 0.385 1.00 9.23 H new ATOM 0 HB3 ARG A 3 -18.936 5.284 -0.213 1.00 9.23 H new ATOM 0 HG2 ARG A 3 -20.228 3.117 -0.484 1.00 9.75 H new ATOM 0 HG3 ARG A 3 -18.901 2.290 0.308 1.00 9.75 H new ATOM 0 HD2 ARG A 3 -20.777 2.922 1.865 1.00 10.61 H new ATOM 0 HD3 ARG A 3 -19.213 3.546 2.351 1.00 10.61 H new ATOM 0 HE ARG A 3 -19.875 5.757 1.476 1.00 11.26 H new ATOM 0 HH11 ARG A 3 -22.412 3.353 2.013 1.00 12.27 H new ATOM 0 HH12 ARG A 3 -23.701 4.561 2.038 1.00 12.27 H new ATOM 0 HH21 ARG A 3 -21.536 7.281 1.474 1.00 12.75 H new ATOM 0 HH22 ARG A 3 -23.207 6.772 1.735 1.00 12.75 H new ATOM 48 N GLY A 783 -17.480 1.829 -2.383 1.00 7.73 N ATOM 49 CA GLY A 783 -16.643 0.678 -2.639 1.00 7.29 C ATOM 50 C GLY A 783 -16.732 0.261 -4.090 1.00 7.97 C ATOM 51 O GLY A 783 -17.399 -0.721 -4.424 1.00 8.50 O ATOM 0 H GLY A 783 -18.446 1.727 -2.695 1.00 7.73 H new ATOM 0 HA2 GLY A 783 -15.609 0.911 -2.386 1.00 7.29 H new ATOM 0 HA3 GLY A 783 -16.949 -0.149 -1.999 1.00 7.29 H new ATOM 55 N VAL A 784 -16.088 1.024 -4.958 1.00 8.24 N ATOM 56 CA VAL A 784 -16.141 0.757 -6.387 1.00 9.12 C ATOM 57 C VAL A 784 -14.949 -0.087 -6.830 1.00 9.30 C ATOM 58 O VAL A 784 -13.793 0.304 -6.651 1.00 9.84 O ATOM 59 CB VAL A 784 -16.217 2.064 -7.217 1.00 9.81 C ATOM 60 CG1 VAL A 784 -15.048 2.992 -6.911 1.00 10.40 C ATOM 61 CG2 VAL A 784 -16.281 1.753 -8.707 1.00 10.02 C ATOM 0 H VAL A 784 -15.523 1.833 -4.699 1.00 8.24 H new ATOM 0 HA VAL A 784 -17.055 0.193 -6.573 1.00 9.12 H new ATOM 0 HB VAL A 784 -17.132 2.582 -6.931 1.00 9.81 H new ATOM 0 HG11 VAL A 784 -15.135 3.897 -7.511 1.00 10.40 H new ATOM 0 HG12 VAL A 784 -15.060 3.255 -5.853 1.00 10.40 H new ATOM 0 HG13 VAL A 784 -14.111 2.488 -7.149 1.00 10.40 H new ATOM 0 HG21 VAL A 784 -16.334 2.684 -9.271 1.00 10.02 H new ATOM 0 HG22 VAL A 784 -15.389 1.200 -9.002 1.00 10.02 H new ATOM 0 HG23 VAL A 784 -17.166 1.152 -8.916 1.00 10.02 H new ATOM 71 N ASP A 785 -15.256 -1.263 -7.382 1.00 9.09 N ATOM 72 CA ASP A 785 -14.246 -2.195 -7.884 1.00 9.49 C ATOM 73 C ASP A 785 -13.151 -2.451 -6.859 1.00 9.26 C ATOM 74 O ASP A 785 -11.972 -2.560 -7.202 1.00 9.79 O ATOM 75 CB ASP A 785 -13.639 -1.692 -9.197 1.00 10.33 C ATOM 76 CG ASP A 785 -14.535 -1.971 -10.387 1.00 10.81 C ATOM 77 OD1 ASP A 785 -14.519 -3.105 -10.906 1.00 11.27 O ATOM 78 OD2 ASP A 785 -15.261 -1.048 -10.811 1.00 10.90 O ATOM 0 H ASP A 785 -16.214 -1.596 -7.493 1.00 9.09 H new ATOM 0 HA ASP A 785 -14.752 -3.142 -8.073 1.00 9.49 H new ATOM 0 HB2 ASP A 785 -13.458 -0.620 -9.124 1.00 10.33 H new ATOM 0 HB3 ASP A 785 -12.671 -2.168 -9.354 1.00 10.33 H new ATOM 83 N SER A 786 -13.553 -2.543 -5.604 1.00 8.72 N ATOM 84 CA SER A 786 -12.629 -2.807 -4.520 1.00 8.72 C ATOM 85 C SER A 786 -12.261 -4.287 -4.485 1.00 8.95 C ATOM 86 O SER A 786 -13.138 -5.151 -4.400 1.00 8.78 O ATOM 87 CB SER A 786 -13.270 -2.392 -3.194 1.00 8.32 C ATOM 88 OG SER A 786 -13.699 -1.041 -3.234 1.00 8.40 O ATOM 0 H SER A 786 -14.524 -2.437 -5.310 1.00 8.72 H new ATOM 0 HA SER A 786 -11.718 -2.230 -4.678 1.00 8.72 H new ATOM 0 HB2 SER A 786 -14.120 -3.040 -2.979 1.00 8.32 H new ATOM 0 HB3 SER A 786 -12.554 -2.525 -2.383 1.00 8.32 H new ATOM 0 HG SER A 786 -13.081 -0.486 -2.713 1.00 8.40 H new ATOM 94 N PRO A 787 -10.956 -4.593 -4.599 1.00 9.62 N ATOM 95 CA PRO A 787 -10.442 -5.952 -4.415 1.00 10.14 C ATOM 96 C PRO A 787 -10.803 -6.477 -3.032 1.00 9.98 C ATOM 97 O PRO A 787 -11.373 -7.558 -2.885 1.00 10.54 O ATOM 98 CB PRO A 787 -8.924 -5.793 -4.548 1.00 11.09 C ATOM 99 CG PRO A 787 -8.727 -4.518 -5.291 1.00 11.09 C ATOM 100 CD PRO A 787 -9.887 -3.636 -4.932 1.00 10.19 C ATOM 0 HA PRO A 787 -10.857 -6.660 -5.132 1.00 10.14 H new ATOM 0 HB2 PRO A 787 -8.445 -5.756 -3.570 1.00 11.09 H new ATOM 0 HB3 PRO A 787 -8.486 -6.634 -5.086 1.00 11.09 H new ATOM 0 HG2 PRO A 787 -7.782 -4.049 -5.015 1.00 11.09 H new ATOM 0 HG3 PRO A 787 -8.692 -4.696 -6.366 1.00 11.09 H new ATOM 0 HD2 PRO A 787 -9.652 -2.987 -4.088 1.00 10.19 H new ATOM 0 HD3 PRO A 787 -10.171 -2.989 -5.762 1.00 10.19 H new ATOM 108 N SER A 788 -10.455 -5.699 -2.021 1.00 9.44 N ATOM 109 CA SER A 788 -10.902 -5.956 -0.668 1.00 9.46 C ATOM 110 C SER A 788 -12.077 -5.038 -0.357 1.00 8.59 C ATOM 111 O SER A 788 -11.998 -3.824 -0.541 1.00 8.05 O ATOM 112 CB SER A 788 -9.758 -5.727 0.325 1.00 9.78 C ATOM 113 OG SER A 788 -10.156 -6.049 1.647 1.00 10.45 O ATOM 0 H SER A 788 -9.858 -4.877 -2.117 1.00 9.44 H new ATOM 0 HA SER A 788 -11.219 -6.995 -0.576 1.00 9.46 H new ATOM 0 HB2 SER A 788 -8.900 -6.336 0.042 1.00 9.78 H new ATOM 0 HB3 SER A 788 -9.438 -4.686 0.282 1.00 9.78 H new ATOM 0 HG SER A 788 -9.423 -6.508 2.107 1.00 10.45 H new ATOM 119 N ALA A 789 -13.166 -5.636 0.102 1.00 8.70 N ATOM 120 CA ALA A 789 -14.413 -4.917 0.336 1.00 8.24 C ATOM 121 C ALA A 789 -14.238 -3.789 1.345 1.00 7.43 C ATOM 122 O ALA A 789 -14.919 -2.768 1.263 1.00 7.05 O ATOM 123 CB ALA A 789 -15.496 -5.878 0.800 1.00 9.07 C ATOM 0 H ALA A 789 -13.212 -6.631 0.323 1.00 8.70 H new ATOM 0 HA ALA A 789 -14.715 -4.466 -0.609 1.00 8.24 H new ATOM 0 HB1 ALA A 789 -16.421 -5.328 0.971 1.00 9.07 H new ATOM 0 HB2 ALA A 789 -15.661 -6.637 0.035 1.00 9.07 H new ATOM 0 HB3 ALA A 789 -15.183 -6.359 1.727 1.00 9.07 H new ATOM 129 N GLU A 790 -13.327 -3.973 2.292 1.00 7.41 N ATOM 130 CA GLU A 790 -13.084 -2.958 3.306 1.00 6.85 C ATOM 131 C GLU A 790 -11.676 -2.374 3.214 1.00 6.15 C ATOM 132 O GLU A 790 -11.483 -1.176 3.430 1.00 5.57 O ATOM 133 CB GLU A 790 -13.307 -3.519 4.704 1.00 7.52 C ATOM 134 CG GLU A 790 -14.723 -4.012 4.963 1.00 8.34 C ATOM 135 CD GLU A 790 -15.764 -2.912 4.853 1.00 8.89 C ATOM 136 OE1 GLU A 790 -15.821 -2.041 5.753 1.00 9.04 O ATOM 137 OE2 GLU A 790 -16.524 -2.908 3.862 1.00 9.34 O ATOM 0 H GLU A 790 -12.749 -4.809 2.378 1.00 7.41 H new ATOM 0 HA GLU A 790 -13.798 -2.156 3.117 1.00 6.85 H new ATOM 0 HB2 GLU A 790 -12.612 -4.343 4.867 1.00 7.52 H new ATOM 0 HB3 GLU A 790 -13.064 -2.748 5.435 1.00 7.52 H new ATOM 0 HG2 GLU A 790 -14.962 -4.803 4.252 1.00 8.34 H new ATOM 0 HG3 GLU A 790 -14.772 -4.453 5.959 1.00 8.34 H new ATOM 144 N LEU A 791 -10.684 -3.201 2.895 1.00 6.47 N ATOM 145 CA LEU A 791 -9.304 -2.718 2.844 1.00 6.23 C ATOM 146 C LEU A 791 -9.065 -1.888 1.596 1.00 5.59 C ATOM 147 O LEU A 791 -8.080 -1.158 1.489 1.00 5.63 O ATOM 148 CB LEU A 791 -8.300 -3.870 2.925 1.00 7.19 C ATOM 149 CG LEU A 791 -8.336 -4.676 4.224 1.00 8.14 C ATOM 150 CD1 LEU A 791 -7.304 -5.791 4.191 1.00 8.67 C ATOM 151 CD2 LEU A 791 -8.106 -3.772 5.427 1.00 8.68 C ATOM 0 H LEU A 791 -10.803 -4.189 2.672 1.00 6.47 H new ATOM 0 HA LEU A 791 -9.150 -2.082 3.716 1.00 6.23 H new ATOM 0 HB2 LEU A 791 -8.481 -4.548 2.091 1.00 7.19 H new ATOM 0 HB3 LEU A 791 -7.296 -3.466 2.795 1.00 7.19 H new ATOM 0 HG LEU A 791 -9.325 -5.125 4.318 1.00 8.14 H new ATOM 0 HD11 LEU A 791 -7.345 -6.353 5.124 1.00 8.67 H new ATOM 0 HD12 LEU A 791 -7.516 -6.459 3.356 1.00 8.67 H new ATOM 0 HD13 LEU A 791 -6.309 -5.363 4.069 1.00 8.67 H new ATOM 0 HD21 LEU A 791 -8.136 -4.367 6.340 1.00 8.68 H new ATOM 0 HD22 LEU A 791 -7.132 -3.290 5.339 1.00 8.68 H new ATOM 0 HD23 LEU A 791 -8.885 -3.011 5.464 1.00 8.68 H new ATOM 163 N ASP A 792 -9.988 -1.999 0.666 1.00 5.35 N ATOM 164 CA ASP A 792 -9.980 -1.183 -0.541 1.00 5.15 C ATOM 165 C ASP A 792 -11.240 -0.339 -0.582 1.00 4.42 C ATOM 166 O ASP A 792 -11.654 0.150 -1.635 1.00 4.59 O ATOM 167 CB ASP A 792 -9.888 -2.032 -1.812 1.00 5.99 C ATOM 168 CG ASP A 792 -8.508 -2.600 -2.044 1.00 6.61 C ATOM 169 OD1 ASP A 792 -7.631 -1.859 -2.535 1.00 6.86 O ATOM 170 OD2 ASP A 792 -8.301 -3.796 -1.757 1.00 7.10 O ATOM 0 H ASP A 792 -10.767 -2.655 0.720 1.00 5.35 H new ATOM 0 HA ASP A 792 -9.096 -0.547 -0.508 1.00 5.15 H new ATOM 0 HB2 ASP A 792 -10.606 -2.850 -1.749 1.00 5.99 H new ATOM 0 HB3 ASP A 792 -10.173 -1.424 -2.670 1.00 5.99 H new ATOM 175 N LYS A 793 -11.853 -0.184 0.586 1.00 4.10 N ATOM 176 CA LYS A 793 -13.030 0.652 0.726 1.00 4.01 C ATOM 177 C LYS A 793 -12.606 2.110 0.623 1.00 3.58 C ATOM 178 O LYS A 793 -13.376 2.977 0.230 1.00 4.03 O ATOM 179 CB LYS A 793 -13.708 0.396 2.071 1.00 4.28 C ATOM 180 CG LYS A 793 -15.176 0.782 2.112 1.00 4.61 C ATOM 181 CD LYS A 793 -15.735 0.638 3.517 1.00 5.21 C ATOM 182 CE LYS A 793 -17.253 0.596 3.521 1.00 5.75 C ATOM 183 NZ LYS A 793 -17.769 -0.648 2.885 1.00 6.30 N ATOM 0 H LYS A 793 -11.549 -0.631 1.451 1.00 4.10 H new ATOM 0 HA LYS A 793 -13.743 0.416 -0.064 1.00 4.01 H new ATOM 0 HB2 LYS A 793 -13.615 -0.662 2.316 1.00 4.28 H new ATOM 0 HB3 LYS A 793 -13.176 0.950 2.844 1.00 4.28 H new ATOM 0 HG2 LYS A 793 -15.295 1.811 1.772 1.00 4.61 H new ATOM 0 HG3 LYS A 793 -15.741 0.152 1.425 1.00 4.61 H new ATOM 0 HD2 LYS A 793 -15.345 -0.273 3.971 1.00 5.21 H new ATOM 0 HD3 LYS A 793 -15.393 1.471 4.131 1.00 5.21 H new ATOM 0 HE2 LYS A 793 -17.617 0.659 4.547 1.00 5.75 H new ATOM 0 HE3 LYS A 793 -17.643 1.465 2.991 1.00 5.75 H new ATOM 0 HZ1 LYS A 793 -18.736 -0.833 3.219 1.00 6.30 H new ATOM 0 HZ2 LYS A 793 -17.776 -0.532 1.851 1.00 6.30 H new ATOM 0 HZ3 LYS A 793 -17.156 -1.448 3.140 1.00 6.30 H new ATOM 197 N LYS A 794 -11.356 2.355 0.994 1.00 3.13 N ATOM 198 CA LYS A 794 -10.784 3.686 0.945 1.00 2.87 C ATOM 199 C LYS A 794 -10.361 4.045 -0.478 1.00 2.23 C ATOM 200 O LYS A 794 -10.609 5.153 -0.948 1.00 2.88 O ATOM 201 CB LYS A 794 -9.575 3.781 1.879 1.00 3.43 C ATOM 202 CG LYS A 794 -9.838 3.283 3.293 1.00 4.13 C ATOM 203 CD LYS A 794 -10.922 4.089 3.993 1.00 4.94 C ATOM 204 CE LYS A 794 -10.520 5.545 4.173 1.00 5.82 C ATOM 205 NZ LYS A 794 -11.556 6.314 4.910 1.00 6.55 N ATOM 0 H LYS A 794 -10.716 1.638 1.335 1.00 3.13 H new ATOM 0 HA LYS A 794 -11.548 4.392 1.272 1.00 2.87 H new ATOM 0 HB2 LYS A 794 -8.753 3.207 1.451 1.00 3.43 H new ATOM 0 HB3 LYS A 794 -9.248 4.820 1.927 1.00 3.43 H new ATOM 0 HG2 LYS A 794 -10.133 2.234 3.258 1.00 4.13 H new ATOM 0 HG3 LYS A 794 -8.916 3.336 3.873 1.00 4.13 H new ATOM 0 HD2 LYS A 794 -11.844 4.036 3.415 1.00 4.94 H new ATOM 0 HD3 LYS A 794 -11.131 3.647 4.967 1.00 4.94 H new ATOM 0 HE2 LYS A 794 -9.575 5.597 4.713 1.00 5.82 H new ATOM 0 HE3 LYS A 794 -10.355 6.000 3.197 1.00 5.82 H new ATOM 0 HZ1 LYS A 794 -11.247 7.302 5.014 1.00 6.55 H new ATOM 0 HZ2 LYS A 794 -12.451 6.285 4.382 1.00 6.55 H new ATOM 0 HZ3 LYS A 794 -11.696 5.895 5.851 1.00 6.55 H new ATOM 219 N ALA A 795 -9.676 3.094 -1.129 1.00 1.46 N ATOM 220 CA ALA A 795 -9.228 3.226 -2.523 1.00 1.19 C ATOM 221 C ALA A 795 -8.021 4.153 -2.650 1.00 0.93 C ATOM 222 O ALA A 795 -7.533 4.401 -3.752 1.00 1.48 O ATOM 223 CB ALA A 795 -10.358 3.676 -3.441 1.00 1.56 C ATOM 0 H ALA A 795 -9.416 2.206 -0.700 1.00 1.46 H new ATOM 0 HA ALA A 795 -8.915 2.232 -2.844 1.00 1.19 H new ATOM 0 HB1 ALA A 795 -9.985 3.761 -4.462 1.00 1.56 H new ATOM 0 HB2 ALA A 795 -11.166 2.945 -3.409 1.00 1.56 H new ATOM 0 HB3 ALA A 795 -10.732 4.644 -3.109 1.00 1.56 H new ATOM 229 N ASN A 796 -7.547 4.661 -1.517 1.00 0.66 N ATOM 230 CA ASN A 796 -6.373 5.535 -1.491 1.00 0.56 C ATOM 231 C ASN A 796 -5.080 4.741 -1.697 1.00 0.43 C ATOM 232 O ASN A 796 -4.446 4.279 -0.746 1.00 0.44 O ATOM 233 CB ASN A 796 -6.322 6.347 -0.175 1.00 0.75 C ATOM 234 CG ASN A 796 -6.126 5.525 1.108 1.00 0.93 C ATOM 235 OD1 ASN A 796 -6.468 4.241 1.090 1.00 1.68 O flip ATOM 236 ND2 ASN A 796 -5.633 6.045 2.111 1.00 1.01 N flip ATOM 0 H ASN A 796 -7.958 4.483 -0.600 1.00 0.66 H new ATOM 0 HA ASN A 796 -6.463 6.237 -2.320 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.511 7.071 -0.248 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.248 6.914 -0.083 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -5.379 7.033 2.101 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -5.479 5.488 2.951 1.00 1.01 H new ATOM 243 N LEU A 797 -4.684 4.569 -2.947 1.00 0.40 N ATOM 244 CA LEU A 797 -3.500 3.798 -3.252 1.00 0.32 C ATOM 245 C LEU A 797 -2.357 4.728 -3.635 1.00 0.30 C ATOM 246 O LEU A 797 -2.570 5.794 -4.219 1.00 0.38 O ATOM 247 CB LEU A 797 -3.770 2.833 -4.406 1.00 0.38 C ATOM 248 CG LEU A 797 -5.100 2.078 -4.351 1.00 0.44 C ATOM 249 CD1 LEU A 797 -5.278 1.240 -5.604 1.00 0.55 C ATOM 250 CD2 LEU A 797 -5.175 1.196 -3.120 1.00 0.45 C ATOM 0 H LEU A 797 -5.165 4.952 -3.761 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.227 3.226 -2.365 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.732 3.394 -5.340 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.961 2.103 -4.440 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.904 2.811 -4.294 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -6.228 0.707 -5.554 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -5.272 1.889 -6.480 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.462 0.521 -5.680 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -6.130 0.671 -3.106 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.362 0.470 -3.143 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -5.086 1.812 -2.225 1.00 0.45 H new ATOM 262 N LEU A 798 -1.158 4.313 -3.303 1.00 0.23 N ATOM 263 CA LEU A 798 0.063 4.983 -3.721 1.00 0.23 C ATOM 264 C LEU A 798 1.122 3.905 -3.792 1.00 0.21 C ATOM 265 O LEU A 798 0.830 2.767 -3.414 1.00 0.43 O ATOM 266 CB LEU A 798 0.417 6.175 -2.791 1.00 0.31 C ATOM 267 CG LEU A 798 0.992 5.887 -1.391 1.00 0.39 C ATOM 268 CD1 LEU A 798 0.253 4.767 -0.674 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.477 5.606 -1.487 1.00 1.31 C ATOM 0 H LEU A 798 -0.994 3.488 -2.726 1.00 0.23 H new ATOM 0 HA LEU A 798 -0.040 5.455 -4.698 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.136 6.802 -3.319 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.487 6.769 -2.659 1.00 0.31 H new ATOM 0 HG LEU A 798 0.844 6.779 -0.783 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.700 4.606 0.307 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -0.795 5.041 -0.555 1.00 1.30 H new ATOM 0 HD13 LEU A 798 0.325 3.851 -1.260 1.00 1.30 H new ATOM 0 HD21 LEU A 798 2.874 5.404 -0.492 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.643 4.739 -2.127 1.00 1.31 H new ATOM 0 HD23 LEU A 798 2.985 6.472 -1.911 1.00 1.31 H new ATOM 281 N LYS A 799 2.319 4.186 -4.276 1.00 0.27 N ATOM 282 CA LYS A 799 3.190 3.064 -4.563 1.00 0.25 C ATOM 283 C LYS A 799 4.592 3.196 -4.000 1.00 0.23 C ATOM 284 O LYS A 799 5.176 4.276 -3.908 1.00 0.28 O ATOM 285 CB LYS A 799 3.238 2.747 -6.062 1.00 0.27 C ATOM 286 CG LYS A 799 3.976 3.774 -6.913 1.00 0.32 C ATOM 287 CD LYS A 799 3.116 4.984 -7.223 1.00 1.11 C ATOM 288 CE LYS A 799 3.797 5.908 -8.218 1.00 1.03 C ATOM 289 NZ LYS A 799 2.892 6.992 -8.679 1.00 1.78 N ATOM 0 H LYS A 799 2.691 5.116 -4.468 1.00 0.27 H new ATOM 0 HA LYS A 799 2.735 2.224 -4.039 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.713 1.776 -6.198 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.217 2.657 -6.432 1.00 0.27 H new ATOM 0 HG2 LYS A 799 4.878 4.095 -6.392 1.00 0.32 H new ATOM 0 HG3 LYS A 799 4.296 3.309 -7.845 1.00 0.32 H new ATOM 0 HD2 LYS A 799 2.157 4.657 -7.625 1.00 1.11 H new ATOM 0 HD3 LYS A 799 2.907 5.529 -6.302 1.00 1.11 H new ATOM 0 HE2 LYS A 799 4.683 6.346 -7.758 1.00 1.03 H new ATOM 0 HE3 LYS A 799 4.137 5.329 -9.077 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 3.372 7.559 -9.407 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 2.027 6.575 -9.079 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 2.642 7.601 -7.874 1.00 1.78 H new ATOM 303 N CYS A 800 5.070 2.022 -3.608 1.00 0.21 N ATOM 304 CA CYS A 800 6.392 1.771 -3.076 1.00 0.23 C ATOM 305 C CYS A 800 7.474 2.429 -3.927 1.00 0.21 C ATOM 306 O CYS A 800 7.685 2.034 -5.066 1.00 0.25 O ATOM 307 CB CYS A 800 6.516 0.241 -3.092 1.00 0.30 C ATOM 308 SG CYS A 800 8.054 -0.515 -2.537 1.00 0.28 S ATOM 0 H CYS A 800 4.507 1.173 -3.658 1.00 0.21 H new ATOM 0 HA CYS A 800 6.524 2.189 -2.078 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.711 -0.161 -2.477 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.334 -0.093 -4.113 1.00 0.30 H new ATOM 313 N GLU A 801 8.146 3.443 -3.374 1.00 0.22 N ATOM 314 CA GLU A 801 9.258 4.123 -4.060 1.00 0.27 C ATOM 315 C GLU A 801 10.444 3.193 -4.352 1.00 0.27 C ATOM 316 O GLU A 801 11.539 3.657 -4.676 1.00 0.36 O ATOM 317 CB GLU A 801 9.733 5.327 -3.243 1.00 0.42 C ATOM 318 CG GLU A 801 8.748 6.488 -3.236 1.00 1.31 C ATOM 319 CD GLU A 801 9.282 7.698 -2.504 1.00 1.87 C ATOM 320 OE1 GLU A 801 10.422 8.123 -2.799 1.00 2.31 O ATOM 321 OE2 GLU A 801 8.575 8.222 -1.613 1.00 2.42 O ATOM 0 H GLU A 801 7.940 3.816 -2.447 1.00 0.22 H new ATOM 0 HA GLU A 801 8.868 4.457 -5.022 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.914 5.010 -2.216 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.686 5.673 -3.643 1.00 0.42 H new ATOM 0 HG2 GLU A 801 8.511 6.765 -4.263 1.00 1.31 H new ATOM 0 HG3 GLU A 801 7.817 6.167 -2.769 1.00 1.31 H new ATOM 328 N TYR A 802 10.234 1.894 -4.231 1.00 0.24 N ATOM 329 CA TYR A 802 11.210 0.929 -4.688 1.00 0.28 C ATOM 330 C TYR A 802 10.667 0.240 -5.948 1.00 0.28 C ATOM 331 O TYR A 802 10.924 0.692 -7.062 1.00 0.51 O ATOM 332 CB TYR A 802 11.543 -0.084 -3.577 1.00 0.31 C ATOM 333 CG TYR A 802 12.818 -0.868 -3.811 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.059 -0.307 -3.541 1.00 0.53 C ATOM 335 CD2 TYR A 802 12.779 -2.170 -4.285 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.225 -1.024 -3.738 1.00 0.67 C ATOM 337 CE2 TYR A 802 13.940 -2.894 -4.483 1.00 0.67 C ATOM 338 CZ TYR A 802 15.159 -2.318 -4.208 1.00 0.72 C ATOM 339 OH TYR A 802 16.317 -3.041 -4.401 1.00 0.87 O ATOM 0 H TYR A 802 9.395 1.486 -3.819 1.00 0.24 H new ATOM 0 HA TYR A 802 12.143 1.434 -4.937 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.626 0.448 -2.629 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.713 -0.784 -3.478 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.115 0.706 -3.171 1.00 0.53 H new ATOM 0 HD2 TYR A 802 11.825 -2.627 -4.503 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.183 -0.572 -3.525 1.00 0.67 H new ATOM 0 HE2 TYR A 802 13.890 -3.908 -4.852 1.00 0.67 H new ATOM 0 HH TYR A 802 16.093 -3.935 -4.735 1.00 0.87 H new ATOM 349 N CYS A 803 9.924 -0.849 -5.764 1.00 0.28 N ATOM 350 CA CYS A 803 9.283 -1.550 -6.884 1.00 0.26 C ATOM 351 C CYS A 803 8.252 -0.694 -7.616 1.00 0.22 C ATOM 352 O CYS A 803 8.192 -0.698 -8.846 1.00 0.25 O ATOM 353 CB CYS A 803 8.633 -2.829 -6.374 1.00 0.29 C ATOM 354 SG CYS A 803 7.584 -2.560 -4.921 1.00 0.29 S ATOM 0 H CYS A 803 9.748 -1.269 -4.851 1.00 0.28 H new ATOM 0 HA CYS A 803 10.063 -1.782 -7.609 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.034 -3.268 -7.171 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.411 -3.551 -6.125 1.00 0.29 H new ATOM 359 N GLY A 804 7.440 0.024 -6.872 1.00 0.22 N ATOM 360 CA GLY A 804 6.484 0.919 -7.495 1.00 0.24 C ATOM 361 C GLY A 804 5.120 0.297 -7.660 1.00 0.23 C ATOM 362 O GLY A 804 4.344 0.714 -8.517 1.00 0.27 O ATOM 0 H GLY A 804 7.419 0.009 -5.852 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.395 1.824 -6.893 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.860 1.222 -8.472 1.00 0.24 H new ATOM 366 N LYS A 805 4.818 -0.695 -6.843 1.00 0.22 N ATOM 367 CA LYS A 805 3.515 -1.333 -6.884 1.00 0.26 C ATOM 368 C LYS A 805 2.507 -0.538 -6.065 1.00 0.20 C ATOM 369 O LYS A 805 2.825 -0.049 -4.978 1.00 0.21 O ATOM 370 CB LYS A 805 3.613 -2.776 -6.386 1.00 0.39 C ATOM 371 CG LYS A 805 2.328 -3.301 -5.772 1.00 0.96 C ATOM 372 CD LYS A 805 2.369 -4.805 -5.564 1.00 1.57 C ATOM 373 CE LYS A 805 3.440 -5.215 -4.567 1.00 2.01 C ATOM 374 NZ LYS A 805 3.444 -6.685 -4.350 1.00 2.31 N ATOM 0 H LYS A 805 5.456 -1.076 -6.144 1.00 0.22 H new ATOM 0 HA LYS A 805 3.168 -1.354 -7.917 1.00 0.26 H new ATOM 0 HB2 LYS A 805 3.896 -3.420 -7.219 1.00 0.39 H new ATOM 0 HB3 LYS A 805 4.411 -2.842 -5.647 1.00 0.39 H new ATOM 0 HG2 LYS A 805 2.155 -2.807 -4.816 1.00 0.96 H new ATOM 0 HG3 LYS A 805 1.488 -3.047 -6.418 1.00 0.96 H new ATOM 0 HD2 LYS A 805 1.396 -5.149 -5.212 1.00 1.57 H new ATOM 0 HD3 LYS A 805 2.555 -5.298 -6.518 1.00 1.57 H new ATOM 0 HE2 LYS A 805 4.417 -4.896 -4.929 1.00 2.01 H new ATOM 0 HE3 LYS A 805 3.270 -4.706 -3.618 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 4.186 -6.933 -3.665 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 2.519 -6.984 -3.982 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 3.630 -7.169 -5.252 1.00 2.31 H new ATOM 388 N TYR A 806 1.289 -0.443 -6.585 1.00 0.18 N ATOM 389 CA TYR A 806 0.232 0.340 -5.956 1.00 0.18 C ATOM 390 C TYR A 806 -0.466 -0.464 -4.878 1.00 0.21 C ATOM 391 O TYR A 806 -0.802 -1.638 -5.065 1.00 0.26 O ATOM 392 CB TYR A 806 -0.796 0.813 -6.990 1.00 0.23 C ATOM 393 CG TYR A 806 -0.399 2.072 -7.731 1.00 0.34 C ATOM 394 CD1 TYR A 806 -0.655 3.323 -7.187 1.00 0.49 C ATOM 395 CD2 TYR A 806 0.223 2.014 -8.974 1.00 0.50 C ATOM 396 CE1 TYR A 806 -0.304 4.478 -7.855 1.00 0.66 C ATOM 397 CE2 TYR A 806 0.577 3.169 -9.648 1.00 0.69 C ATOM 398 CZ TYR A 806 0.310 4.397 -9.082 1.00 0.72 C ATOM 399 OH TYR A 806 0.666 5.550 -9.741 1.00 0.93 O ATOM 0 H TYR A 806 1.007 -0.904 -7.450 1.00 0.18 H new ATOM 0 HA TYR A 806 0.700 1.214 -5.502 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.959 0.015 -7.714 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.747 0.986 -6.487 1.00 0.23 H new ATOM 0 HD1 TYR A 806 -1.138 3.394 -6.223 1.00 0.49 H new ATOM 0 HD2 TYR A 806 0.433 1.053 -9.419 1.00 0.50 H new ATOM 0 HE1 TYR A 806 -0.511 5.442 -7.415 1.00 0.66 H new ATOM 0 HE2 TYR A 806 1.060 3.109 -10.612 1.00 0.69 H new ATOM 0 HH TYR A 806 1.090 5.321 -10.594 1.00 0.93 H new ATOM 409 N ALA A 807 -0.679 0.182 -3.750 1.00 0.22 N ATOM 410 CA ALA A 807 -1.256 -0.471 -2.598 1.00 0.26 C ATOM 411 C ALA A 807 -1.885 0.551 -1.674 1.00 0.24 C ATOM 412 O ALA A 807 -1.518 1.729 -1.697 1.00 0.24 O ATOM 413 CB ALA A 807 -0.184 -1.257 -1.863 1.00 0.31 C ATOM 0 H ALA A 807 -0.458 1.168 -3.608 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.034 -1.158 -2.932 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.624 -1.748 -0.995 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.238 -2.009 -2.530 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.604 -0.579 -1.536 1.00 0.31 H new ATOM 419 N PRO A 808 -2.864 0.123 -0.870 1.00 0.25 N ATOM 420 CA PRO A 808 -3.506 0.994 0.107 1.00 0.24 C ATOM 421 C PRO A 808 -2.509 1.475 1.146 1.00 0.22 C ATOM 422 O PRO A 808 -1.777 0.674 1.731 1.00 0.24 O ATOM 423 CB PRO A 808 -4.570 0.102 0.754 1.00 0.28 C ATOM 424 CG PRO A 808 -4.766 -1.020 -0.204 1.00 0.57 C ATOM 425 CD PRO A 808 -3.434 -1.234 -0.858 1.00 0.32 C ATOM 0 HA PRO A 808 -3.925 1.892 -0.347 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.241 -0.263 1.727 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.499 0.649 0.916 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -5.098 -1.921 0.311 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.530 -0.775 -0.942 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.813 -1.930 -0.295 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.536 -1.640 -1.864 1.00 0.32 H new ATOM 433 N ALA A 809 -2.475 2.793 1.333 1.00 0.22 N ATOM 434 CA ALA A 809 -1.581 3.449 2.301 1.00 0.24 C ATOM 435 C ALA A 809 -1.519 2.745 3.665 1.00 0.24 C ATOM 436 O ALA A 809 -0.544 2.891 4.400 1.00 0.29 O ATOM 437 CB ALA A 809 -2.012 4.895 2.488 1.00 0.28 C ATOM 0 H ALA A 809 -3.067 3.444 0.818 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.576 3.393 1.883 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.351 5.382 3.205 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -1.959 5.417 1.533 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.036 4.924 2.861 1.00 0.28 H new ATOM 443 N GLU A 810 -2.571 1.993 3.991 1.00 0.23 N ATOM 444 CA GLU A 810 -2.655 1.241 5.245 1.00 0.25 C ATOM 445 C GLU A 810 -1.477 0.274 5.375 1.00 0.26 C ATOM 446 O GLU A 810 -0.965 0.047 6.469 1.00 0.34 O ATOM 447 CB GLU A 810 -3.971 0.452 5.280 1.00 0.31 C ATOM 448 CG GLU A 810 -4.630 0.370 6.654 1.00 1.25 C ATOM 449 CD GLU A 810 -3.769 -0.286 7.714 1.00 2.13 C ATOM 450 OE1 GLU A 810 -3.550 -1.511 7.639 1.00 2.86 O ATOM 451 OE2 GLU A 810 -3.329 0.424 8.642 1.00 2.64 O ATOM 0 H GLU A 810 -3.390 1.888 3.393 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.622 1.944 6.077 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.672 0.911 4.583 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -3.782 -0.560 4.922 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -4.888 1.377 6.982 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -5.564 -0.185 6.565 1.00 1.25 H new ATOM 458 N GLN A 811 -1.037 -0.265 4.247 1.00 0.30 N ATOM 459 CA GLN A 811 -0.012 -1.289 4.227 1.00 0.39 C ATOM 460 C GLN A 811 1.371 -0.674 4.411 1.00 0.40 C ATOM 461 O GLN A 811 2.302 -1.346 4.858 1.00 0.54 O ATOM 462 CB GLN A 811 -0.107 -2.049 2.906 1.00 0.55 C ATOM 463 CG GLN A 811 1.050 -2.984 2.627 1.00 0.79 C ATOM 464 CD GLN A 811 0.967 -3.566 1.237 1.00 0.76 C ATOM 465 OE1 GLN A 811 0.433 -4.651 1.032 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.453 -2.815 0.263 1.00 0.80 N ATOM 0 H GLN A 811 -1.382 -0.003 3.324 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.168 -1.982 5.054 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -1.032 -2.626 2.901 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.177 -1.327 2.092 1.00 0.55 H new ATOM 0 HG2 GLN A 811 1.991 -2.445 2.742 1.00 0.79 H new ATOM 0 HG3 GLN A 811 1.053 -3.790 3.361 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.889 -1.919 0.479 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.392 -3.132 -0.705 1.00 0.80 H new ATOM 475 N PHE A 812 1.497 0.599 4.043 1.00 0.41 N ATOM 476 CA PHE A 812 2.730 1.361 4.247 1.00 0.45 C ATOM 477 C PHE A 812 2.992 1.627 5.732 1.00 0.50 C ATOM 478 O PHE A 812 3.084 2.770 6.179 1.00 0.50 O ATOM 479 CB PHE A 812 2.640 2.680 3.472 1.00 0.43 C ATOM 480 CG PHE A 812 2.684 2.497 1.976 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.754 1.700 1.326 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.666 3.115 1.223 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.805 1.520 -0.041 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.724 2.939 -0.145 1.00 0.54 C ATOM 485 CZ PHE A 812 2.793 2.139 -0.779 1.00 0.46 C ATOM 0 H PHE A 812 0.751 1.131 3.596 1.00 0.41 H new ATOM 0 HA PHE A 812 3.568 0.771 3.874 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.715 3.189 3.742 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.461 3.329 3.776 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.978 1.213 1.898 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.396 3.743 1.711 1.00 0.53 H new ATOM 0 HE1 PHE A 812 1.073 0.896 -0.532 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.497 3.427 -0.720 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.838 1.999 -1.849 1.00 0.46 H new ATOM 495 N ARG A 813 3.090 0.541 6.474 1.00 0.61 N ATOM 496 CA ARG A 813 3.382 0.552 7.894 1.00 0.70 C ATOM 497 C ARG A 813 4.881 0.675 8.118 1.00 0.61 C ATOM 498 O ARG A 813 5.681 0.146 7.347 1.00 1.07 O ATOM 499 CB ARG A 813 2.846 -0.737 8.515 1.00 0.98 C ATOM 500 CG ARG A 813 1.371 -0.941 8.222 1.00 1.09 C ATOM 501 CD ARG A 813 0.879 -2.314 8.638 1.00 1.43 C ATOM 502 NE ARG A 813 -0.505 -2.532 8.221 1.00 2.25 N ATOM 503 CZ ARG A 813 -0.978 -3.694 7.770 1.00 3.06 C ATOM 504 NH1 ARG A 813 -0.190 -4.755 7.672 1.00 3.30 N ATOM 505 NH2 ARG A 813 -2.247 -3.791 7.405 1.00 4.06 N ATOM 0 H ARG A 813 2.965 -0.398 6.096 1.00 0.61 H new ATOM 0 HA ARG A 813 2.900 1.408 8.367 1.00 0.70 H new ATOM 0 HB2 ARG A 813 3.412 -1.586 8.132 1.00 0.98 H new ATOM 0 HB3 ARG A 813 3.001 -0.711 9.594 1.00 0.98 H new ATOM 0 HG2 ARG A 813 0.792 -0.178 8.743 1.00 1.09 H new ATOM 0 HG3 ARG A 813 1.194 -0.803 7.155 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.518 -3.080 8.199 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.955 -2.417 9.720 1.00 1.43 H new ATOM 0 HE ARG A 813 -1.150 -1.744 8.279 1.00 2.25 H new ATOM 0 HH11 ARG A 813 0.791 -4.688 7.943 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -0.565 -5.638 7.325 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -2.860 -2.978 7.469 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -2.612 -4.679 7.060 1.00 4.06 H new ATOM 519 N GLY A 814 5.255 1.390 9.168 1.00 1.42 N ATOM 520 CA GLY A 814 6.656 1.640 9.436 1.00 1.49 C ATOM 521 C GLY A 814 7.131 2.929 8.793 1.00 1.28 C ATOM 522 O GLY A 814 7.758 3.767 9.444 1.00 2.06 O ATOM 0 H GLY A 814 4.610 1.803 9.842 1.00 1.42 H new ATOM 0 HA2 GLY A 814 6.817 1.690 10.513 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.252 0.807 9.063 1.00 1.49 H new ATOM 526 N SER A 815 6.814 3.093 7.517 1.00 0.54 N ATOM 527 CA SER A 815 7.207 4.277 6.770 1.00 0.73 C ATOM 528 C SER A 815 6.345 4.442 5.520 1.00 0.74 C ATOM 529 O SER A 815 6.234 3.522 4.705 1.00 1.58 O ATOM 530 CB SER A 815 8.692 4.198 6.395 1.00 1.16 C ATOM 531 OG SER A 815 9.021 2.931 5.846 1.00 1.93 O ATOM 0 H SER A 815 6.281 2.414 6.974 1.00 0.54 H new ATOM 0 HA SER A 815 7.053 5.151 7.403 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.929 4.981 5.675 1.00 1.16 H new ATOM 0 HB3 SER A 815 9.302 4.383 7.279 1.00 1.16 H new ATOM 0 HG SER A 815 8.321 2.655 5.217 1.00 1.93 H new ATOM 537 N LYS A 816 5.735 5.620 5.374 1.00 0.63 N ATOM 538 CA LYS A 816 4.887 5.922 4.218 1.00 0.54 C ATOM 539 C LYS A 816 5.756 6.261 3.004 1.00 0.54 C ATOM 540 O LYS A 816 5.653 7.340 2.419 1.00 0.77 O ATOM 541 CB LYS A 816 3.925 7.081 4.521 1.00 0.68 C ATOM 542 CG LYS A 816 2.809 6.744 5.511 1.00 0.87 C ATOM 543 CD LYS A 816 3.325 6.617 6.937 1.00 1.16 C ATOM 544 CE LYS A 816 2.209 6.279 7.913 1.00 1.24 C ATOM 545 NZ LYS A 816 1.166 7.336 7.954 1.00 1.66 N ATOM 0 H LYS A 816 5.813 6.384 6.045 1.00 0.63 H new ATOM 0 HA LYS A 816 4.289 5.038 3.996 1.00 0.54 H new ATOM 0 HB2 LYS A 816 4.500 7.919 4.915 1.00 0.68 H new ATOM 0 HB3 LYS A 816 3.474 7.415 3.586 1.00 0.68 H new ATOM 0 HG2 LYS A 816 2.044 7.519 5.471 1.00 0.87 H new ATOM 0 HG3 LYS A 816 2.332 5.810 5.214 1.00 0.87 H new ATOM 0 HD2 LYS A 816 4.091 5.843 6.979 1.00 1.16 H new ATOM 0 HD3 LYS A 816 3.799 7.552 7.237 1.00 1.16 H new ATOM 0 HE2 LYS A 816 1.753 5.331 7.628 1.00 1.24 H new ATOM 0 HE3 LYS A 816 2.628 6.144 8.910 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 0.547 7.182 8.776 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 1.620 8.269 8.033 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 0.600 7.299 7.083 1.00 1.66 H new ATOM 559 N ARG A 817 6.609 5.323 2.642 1.00 0.44 N ATOM 560 CA ARG A 817 7.591 5.481 1.574 1.00 0.44 C ATOM 561 C ARG A 817 7.606 4.224 0.720 1.00 0.33 C ATOM 562 O ARG A 817 7.785 4.276 -0.497 1.00 0.34 O ATOM 563 CB ARG A 817 8.989 5.657 2.173 1.00 0.52 C ATOM 564 CG ARG A 817 9.225 6.980 2.882 1.00 0.74 C ATOM 565 CD ARG A 817 10.623 7.010 3.474 1.00 1.10 C ATOM 566 NE ARG A 817 10.992 8.316 4.019 1.00 1.63 N ATOM 567 CZ ARG A 817 12.167 8.564 4.601 1.00 2.30 C ATOM 568 NH1 ARG A 817 13.039 7.578 4.790 1.00 2.59 N ATOM 569 NH2 ARG A 817 12.465 9.789 5.010 1.00 3.20 N ATOM 0 H ARG A 817 6.644 4.407 3.089 1.00 0.44 H new ATOM 0 HA ARG A 817 7.325 6.354 0.977 1.00 0.44 H new ATOM 0 HB2 ARG A 817 9.169 4.847 2.880 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.725 5.554 1.375 1.00 0.52 H new ATOM 0 HG2 ARG A 817 9.100 7.805 2.181 1.00 0.74 H new ATOM 0 HG3 ARG A 817 8.484 7.117 3.670 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.692 6.262 4.264 1.00 1.10 H new ATOM 0 HD3 ARG A 817 11.342 6.729 2.705 1.00 1.10 H new ATOM 0 HE ARG A 817 10.316 9.077 3.951 1.00 1.63 H new ATOM 0 HH11 ARG A 817 12.810 6.630 4.490 1.00 2.59 H new ATOM 0 HH12 ARG A 817 13.937 7.769 5.235 1.00 2.59 H new ATOM 0 HH21 ARG A 817 11.795 10.547 4.880 1.00 3.20 H new ATOM 0 HH22 ARG A 817 13.364 9.974 5.454 1.00 3.20 H new ATOM 583 N PHE A 818 7.398 3.097 1.375 1.00 0.28 N ATOM 584 CA PHE A 818 7.458 1.806 0.736 1.00 0.27 C ATOM 585 C PHE A 818 6.295 0.981 1.222 1.00 0.33 C ATOM 586 O PHE A 818 5.675 1.322 2.228 1.00 0.52 O ATOM 587 CB PHE A 818 8.766 1.110 1.118 1.00 0.25 C ATOM 588 CG PHE A 818 9.977 1.925 0.777 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.377 2.077 -0.541 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.699 2.560 1.773 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.477 2.847 -0.859 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.798 3.334 1.461 1.00 0.44 C ATOM 593 CZ PHE A 818 12.186 3.477 0.144 1.00 0.40 C ATOM 0 H PHE A 818 7.182 3.057 2.371 1.00 0.28 H new ATOM 0 HA PHE A 818 7.414 1.920 -0.347 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.763 0.902 2.188 1.00 0.25 H new ATOM 0 HB3 PHE A 818 8.824 0.149 0.607 1.00 0.25 H new ATOM 0 HD1 PHE A 818 9.822 1.588 -1.328 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.399 2.448 2.805 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.782 2.956 -1.889 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.353 3.827 2.245 1.00 0.44 H new ATOM 0 HZ PHE A 818 13.046 4.083 -0.102 1.00 0.40 H new ATOM 603 N CYS A 819 5.995 -0.091 0.531 1.00 0.27 N ATOM 604 CA CYS A 819 5.069 -1.068 1.040 1.00 0.31 C ATOM 605 C CYS A 819 5.705 -1.752 2.266 1.00 0.50 C ATOM 606 O CYS A 819 6.623 -1.195 2.863 1.00 1.36 O ATOM 607 CB CYS A 819 4.641 -2.011 -0.088 1.00 0.45 C ATOM 608 SG CYS A 819 5.956 -2.400 -1.258 1.00 0.47 S ATOM 0 H CYS A 819 6.381 -0.308 -0.388 1.00 0.27 H new ATOM 0 HA CYS A 819 4.143 -0.614 1.392 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.271 -2.939 0.349 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.809 -1.560 -0.629 1.00 0.45 H new ATOM 613 N SER A 820 5.247 -2.936 2.628 1.00 0.53 N ATOM 614 CA SER A 820 5.419 -3.459 3.983 1.00 0.40 C ATOM 615 C SER A 820 6.883 -3.772 4.353 1.00 0.43 C ATOM 616 O SER A 820 7.742 -2.894 4.338 1.00 0.53 O ATOM 617 CB SER A 820 4.545 -4.702 4.124 1.00 0.61 C ATOM 618 OG SER A 820 4.827 -5.644 3.106 1.00 1.18 O ATOM 0 H SER A 820 4.747 -3.564 1.999 1.00 0.53 H new ATOM 0 HA SER A 820 5.114 -2.681 4.683 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.711 -5.157 5.100 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.494 -4.418 4.079 1.00 0.61 H new ATOM 0 HG SER A 820 4.255 -6.431 3.221 1.00 1.18 H new ATOM 624 N MET A 821 7.185 -5.011 4.691 1.00 0.44 N ATOM 625 CA MET A 821 8.433 -5.294 5.395 1.00 0.45 C ATOM 626 C MET A 821 9.603 -5.428 4.438 1.00 0.37 C ATOM 627 O MET A 821 10.516 -4.606 4.451 1.00 0.33 O ATOM 628 CB MET A 821 8.293 -6.569 6.228 1.00 0.61 C ATOM 629 CG MET A 821 7.266 -6.484 7.351 1.00 0.98 C ATOM 630 SD MET A 821 7.677 -5.249 8.606 1.00 1.57 S ATOM 631 CE MET A 821 6.868 -3.783 7.962 1.00 2.10 C ATOM 0 H MET A 821 6.602 -5.825 4.498 1.00 0.44 H new ATOM 0 HA MET A 821 8.636 -4.450 6.054 1.00 0.45 H new ATOM 0 HB2 MET A 821 8.021 -7.391 5.566 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.264 -6.814 6.659 1.00 0.61 H new ATOM 0 HG2 MET A 821 6.291 -6.248 6.925 1.00 0.98 H new ATOM 0 HG3 MET A 821 7.178 -7.460 7.828 1.00 0.98 H new ATOM 0 HE1 MET A 821 7.621 -3.073 7.620 1.00 2.10 H new ATOM 0 HE2 MET A 821 6.224 -4.060 7.127 1.00 2.10 H new ATOM 0 HE3 MET A 821 6.267 -3.325 8.747 1.00 2.10 H new ATOM 641 N THR A 822 9.544 -6.443 3.596 1.00 0.41 N ATOM 642 CA THR A 822 10.607 -6.740 2.637 1.00 0.41 C ATOM 643 C THR A 822 11.106 -5.495 1.898 1.00 0.35 C ATOM 644 O THR A 822 12.312 -5.277 1.781 1.00 0.37 O ATOM 645 CB THR A 822 10.095 -7.764 1.607 1.00 0.53 C ATOM 646 OG1 THR A 822 9.471 -8.864 2.291 1.00 0.73 O ATOM 647 CG2 THR A 822 11.234 -8.279 0.736 1.00 0.77 C ATOM 0 H THR A 822 8.757 -7.091 3.553 1.00 0.41 H new ATOM 0 HA THR A 822 11.447 -7.142 3.204 1.00 0.41 H new ATOM 0 HB THR A 822 9.368 -7.271 0.962 1.00 0.53 H new ATOM 0 HG1 THR A 822 9.144 -9.514 1.635 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.845 -9.000 0.017 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.690 -7.445 0.202 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.983 -8.761 1.364 1.00 0.77 H new ATOM 655 N CYS A 823 10.192 -4.676 1.420 1.00 0.33 N ATOM 656 CA CYS A 823 10.548 -3.527 0.605 1.00 0.30 C ATOM 657 C CYS A 823 11.174 -2.403 1.413 1.00 0.25 C ATOM 658 O CYS A 823 12.230 -1.887 1.044 1.00 0.30 O ATOM 659 CB CYS A 823 9.329 -3.049 -0.154 1.00 0.31 C ATOM 660 SG CYS A 823 8.846 -4.201 -1.455 1.00 0.62 S ATOM 0 H CYS A 823 9.191 -4.784 1.582 1.00 0.33 H new ATOM 0 HA CYS A 823 11.313 -3.844 -0.104 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.499 -2.918 0.540 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.535 -2.073 -0.593 1.00 0.31 H new ATOM 665 N ALA A 824 10.525 -2.015 2.505 1.00 0.21 N ATOM 666 CA ALA A 824 11.053 -0.969 3.360 1.00 0.23 C ATOM 667 C ALA A 824 12.439 -1.346 3.856 1.00 0.26 C ATOM 668 O ALA A 824 13.355 -0.525 3.868 1.00 0.32 O ATOM 669 CB ALA A 824 10.119 -0.725 4.528 1.00 0.26 C ATOM 0 H ALA A 824 9.637 -2.409 2.815 1.00 0.21 H new ATOM 0 HA ALA A 824 11.131 -0.048 2.782 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.527 0.062 5.162 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.141 -0.420 4.155 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.016 -1.641 5.109 1.00 0.26 H new ATOM 675 N LYS A 825 12.586 -2.606 4.244 1.00 0.26 N ATOM 676 CA LYS A 825 13.851 -3.106 4.750 1.00 0.38 C ATOM 677 C LYS A 825 14.925 -3.101 3.676 1.00 0.41 C ATOM 678 O LYS A 825 16.075 -2.771 3.946 1.00 0.49 O ATOM 679 CB LYS A 825 13.696 -4.529 5.299 1.00 0.49 C ATOM 680 CG LYS A 825 12.721 -4.633 6.463 1.00 1.13 C ATOM 681 CD LYS A 825 12.899 -3.485 7.439 1.00 1.92 C ATOM 682 CE LYS A 825 14.305 -3.463 8.034 1.00 2.14 C ATOM 683 NZ LYS A 825 14.536 -2.267 8.886 1.00 2.60 N ATOM 0 H LYS A 825 11.840 -3.301 4.216 1.00 0.26 H new ATOM 0 HA LYS A 825 14.157 -2.437 5.554 1.00 0.38 H new ATOM 0 HB2 LYS A 825 13.360 -5.184 4.495 1.00 0.49 H new ATOM 0 HB3 LYS A 825 14.672 -4.893 5.620 1.00 0.49 H new ATOM 0 HG2 LYS A 825 11.699 -4.635 6.084 1.00 1.13 H new ATOM 0 HG3 LYS A 825 12.871 -5.580 6.982 1.00 1.13 H new ATOM 0 HD2 LYS A 825 12.704 -2.541 6.930 1.00 1.92 H new ATOM 0 HD3 LYS A 825 12.166 -3.572 8.241 1.00 1.92 H new ATOM 0 HE2 LYS A 825 14.461 -4.365 8.626 1.00 2.14 H new ATOM 0 HE3 LYS A 825 15.039 -3.480 7.228 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 15.503 -2.295 9.268 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 14.413 -1.406 8.316 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 13.854 -2.263 9.671 1.00 2.60 H new ATOM 697 N ARG A 826 14.546 -3.455 2.453 1.00 0.39 N ATOM 698 CA ARG A 826 15.527 -3.669 1.403 1.00 0.51 C ATOM 699 C ARG A 826 16.177 -2.364 0.971 1.00 0.52 C ATOM 700 O ARG A 826 17.318 -2.356 0.509 1.00 0.65 O ATOM 701 CB ARG A 826 14.886 -4.354 0.193 1.00 0.61 C ATOM 702 CG ARG A 826 15.880 -4.763 -0.890 1.00 0.77 C ATOM 703 CD ARG A 826 16.740 -5.947 -0.463 1.00 1.19 C ATOM 704 NE ARG A 826 17.487 -5.682 0.769 1.00 1.87 N ATOM 705 CZ ARG A 826 17.720 -6.598 1.707 1.00 2.68 C ATOM 706 NH1 ARG A 826 17.395 -7.869 1.492 1.00 3.04 N ATOM 707 NH2 ARG A 826 18.309 -6.245 2.843 1.00 3.53 N ATOM 0 H ARG A 826 13.577 -3.598 2.169 1.00 0.39 H new ATOM 0 HA ARG A 826 16.302 -4.318 1.812 1.00 0.51 H new ATOM 0 HB2 ARG A 826 14.350 -5.240 0.532 1.00 0.61 H new ATOM 0 HB3 ARG A 826 14.147 -3.682 -0.242 1.00 0.61 H new ATOM 0 HG2 ARG A 826 15.338 -5.019 -1.800 1.00 0.77 H new ATOM 0 HG3 ARG A 826 16.523 -3.916 -1.129 1.00 0.77 H new ATOM 0 HD2 ARG A 826 16.104 -6.820 -0.318 1.00 1.19 H new ATOM 0 HD3 ARG A 826 17.439 -6.191 -1.263 1.00 1.19 H new ATOM 0 HE ARG A 826 17.850 -4.740 0.917 1.00 1.87 H new ATOM 0 HH11 ARG A 826 16.967 -8.143 0.608 1.00 3.04 H new ATOM 0 HH12 ARG A 826 17.574 -8.570 2.211 1.00 3.04 H new ATOM 0 HH21 ARG A 826 18.582 -5.274 2.996 1.00 3.53 H new ATOM 0 HH22 ARG A 826 18.489 -6.945 3.563 1.00 3.53 H new ATOM 721 N TYR A 827 15.453 -1.264 1.125 1.00 0.40 N ATOM 722 CA TYR A 827 15.972 0.029 0.694 1.00 0.45 C ATOM 723 C TYR A 827 16.931 0.573 1.747 1.00 0.77 C ATOM 724 O TYR A 827 17.764 1.432 1.465 1.00 1.15 O ATOM 725 CB TYR A 827 14.825 0.998 0.391 1.00 0.43 C ATOM 726 CG TYR A 827 15.235 2.357 -0.144 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.487 3.422 0.717 1.00 0.87 C ATOM 728 CD2 TYR A 827 15.331 2.584 -1.511 1.00 0.86 C ATOM 729 CE1 TYR A 827 15.828 4.668 0.230 1.00 1.13 C ATOM 730 CE2 TYR A 827 15.665 3.830 -2.004 1.00 1.12 C ATOM 731 CZ TYR A 827 15.916 4.868 -1.130 1.00 1.21 C ATOM 732 OH TYR A 827 16.236 6.114 -1.617 1.00 1.49 O ATOM 0 H TYR A 827 14.521 -1.238 1.538 1.00 0.40 H new ATOM 0 HA TYR A 827 16.532 -0.092 -0.234 1.00 0.45 H new ATOM 0 HB2 TYR A 827 14.159 0.529 -0.333 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.249 1.146 1.304 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.414 3.271 1.784 1.00 0.87 H new ATOM 0 HD2 TYR A 827 15.141 1.773 -2.199 1.00 0.86 H new ATOM 0 HE1 TYR A 827 16.025 5.482 0.912 1.00 1.13 H new ATOM 0 HE2 TYR A 827 15.730 3.992 -3.070 1.00 1.12 H new ATOM 0 HH TYR A 827 16.258 6.087 -2.596 1.00 1.49 H new ATOM 742 N ASN A 828 16.812 0.057 2.958 1.00 0.87 N ATOM 743 CA ASN A 828 17.717 0.421 4.035 1.00 1.25 C ATOM 744 C ASN A 828 18.891 -0.546 4.083 1.00 1.95 C ATOM 745 O ASN A 828 19.912 -0.276 3.413 1.00 2.50 O ATOM 746 CB ASN A 828 16.973 0.450 5.369 1.00 1.71 C ATOM 747 CG ASN A 828 16.026 1.629 5.454 1.00 2.24 C ATOM 748 OD1 ASN A 828 16.369 2.682 5.987 1.00 3.10 O ATOM 749 ND2 ASN A 828 14.835 1.469 4.901 1.00 2.29 N ATOM 750 OXT ASN A 828 18.792 -1.578 4.774 1.00 2.75 O ATOM 0 H ASN A 828 16.094 -0.618 3.221 1.00 0.87 H new ATOM 0 HA ASN A 828 18.107 1.421 3.846 1.00 1.25 H new ATOM 0 HB2 ASN A 828 16.413 -0.477 5.494 1.00 1.71 H new ATOM 0 HB3 ASN A 828 17.692 0.501 6.186 1.00 1.71 H new ATOM 0 HD21 ASN A 828 14.163 2.236 4.907 1.00 2.29 H new ATOM 0 HD22 ASN A 828 14.589 0.579 4.469 1.00 2.29 H new TER 757 ASN A 828 HETATM 758 ZN ZN A 829 7.682 -2.814 -2.692 1.00 0.37 ZN