USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 21 HIS HE2 : A 21 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD Set 1.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 155:sc= -0.379 (180deg=-0.521) USER MOD Set 2.1: A 12 SER OG : rot 132:sc= 0.217 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.149 X(o=0.068,f=0.15) USER MOD Single : A 1 LYS N :NH3+ -134:sc= -1.51 (180deg=-3.53!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0803 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.0724 X(o=0.072,f=0) USER MOD Single : A 6 GLN : amide:sc= -1.46 K(o=-1.5,f=-5!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.865 USER MOD Single : A 23 LYS NZ :NH3+ -113:sc= 0.128 (180deg=-0.554) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -114:sc= -0.472 (180deg=-1.86) USER MOD Single : A 27 SER OG : rot -171:sc= 1.22 USER MOD Single : A 28 LYS NZ :NH3+ 153:sc= -0.136 (180deg=-0.795) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= -0.0136 (180deg=-0.195) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.841 8.624 -3.566 1.00 0.00 N ATOM 2 CA LYS A 1 -11.968 9.288 -2.237 1.00 0.00 C ATOM 3 C LYS A 1 -10.669 9.118 -1.435 1.00 0.00 C ATOM 4 O LYS A 1 -10.025 10.096 -1.110 1.00 0.00 O ATOM 5 CB LYS A 1 -13.159 8.670 -1.441 1.00 0.00 C ATOM 6 CG LYS A 1 -14.521 9.290 -1.869 1.00 0.00 C ATOM 7 CD LYS A 1 -14.873 9.069 -3.363 1.00 0.00 C ATOM 8 CE LYS A 1 -15.129 7.580 -3.672 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.511 7.433 -5.108 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.197 9.260 -4.307 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.841 8.404 -3.750 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.396 7.744 -3.569 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.155 10.350 -2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.183 7.592 -1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.006 8.830 -0.374 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.312 8.863 -1.253 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.501 10.361 -1.666 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.758 9.652 -3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.058 9.436 -3.987 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.235 6.994 -3.460 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.922 7.195 -3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.684 6.430 -5.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.375 7.981 -5.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.740 7.786 -5.710 1.00 0.00 H new ATOM 25 N THR A 2 -10.322 7.890 -1.140 1.00 0.00 N ATOM 26 CA THR A 2 -9.074 7.597 -0.360 1.00 0.00 C ATOM 27 C THR A 2 -8.178 6.654 -1.172 1.00 0.00 C ATOM 28 O THR A 2 -8.434 6.379 -2.328 1.00 0.00 O ATOM 29 CB THR A 2 -9.482 6.954 1.006 1.00 0.00 C ATOM 30 OG1 THR A 2 -8.301 6.843 1.789 1.00 0.00 O ATOM 31 CG2 THR A 2 -10.025 5.516 0.877 1.00 0.00 C ATOM 0 H THR A 2 -10.857 7.064 -1.409 1.00 0.00 H new ATOM 0 HA THR A 2 -8.514 8.512 -0.166 1.00 0.00 H new ATOM 0 HB THR A 2 -10.261 7.585 1.434 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.520 6.443 2.657 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.287 5.136 1.864 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.911 5.517 0.242 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.261 4.877 0.433 1.00 0.00 H new ATOM 39 N TYR A 3 -7.149 6.199 -0.513 1.00 0.00 N ATOM 40 CA TYR A 3 -6.153 5.273 -1.119 1.00 0.00 C ATOM 41 C TYR A 3 -6.162 3.997 -0.271 1.00 0.00 C ATOM 42 O TYR A 3 -6.159 4.066 0.944 1.00 0.00 O ATOM 43 CB TYR A 3 -4.767 5.935 -1.078 1.00 0.00 C ATOM 44 CG TYR A 3 -4.816 7.372 -1.634 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.331 7.632 -2.890 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.338 8.427 -0.881 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.370 8.919 -3.382 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.375 9.714 -1.371 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.892 9.971 -2.625 1.00 0.00 C ATOM 50 OH TYR A 3 -4.928 11.256 -3.122 1.00 0.00 O ATOM 0 H TYR A 3 -6.952 6.441 0.458 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.392 5.042 -2.157 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.400 5.952 -0.052 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.061 5.342 -1.659 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.707 6.818 -3.492 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.931 8.241 0.102 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.777 9.106 -4.365 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.997 10.528 -0.770 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.554 11.874 -2.460 1.00 0.00 H new ATOM 60 N GLN A 4 -6.171 2.866 -0.925 1.00 0.00 N ATOM 61 CA GLN A 4 -6.178 1.569 -0.177 1.00 0.00 C ATOM 62 C GLN A 4 -5.093 0.594 -0.609 1.00 0.00 C ATOM 63 O GLN A 4 -4.392 0.791 -1.582 1.00 0.00 O ATOM 64 CB GLN A 4 -7.547 0.874 -0.356 1.00 0.00 C ATOM 65 CG GLN A 4 -8.430 1.136 0.873 1.00 0.00 C ATOM 66 CD GLN A 4 -9.417 -0.025 0.975 1.00 0.00 C ATOM 67 OE1 GLN A 4 -10.469 -0.046 0.369 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.074 -1.021 1.748 1.00 0.00 N ATOM 0 H GLN A 4 -6.174 2.781 -1.941 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.984 1.829 0.864 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.039 1.246 -1.254 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.406 -0.198 -0.491 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.823 1.205 1.775 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.959 2.083 0.772 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.188 -0.993 2.253 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.692 -1.826 1.847 1.00 0.00 H new ATOM 77 N CYS A 5 -5.023 -0.446 0.181 1.00 0.00 N ATOM 78 CA CYS A 5 -4.035 -1.535 -0.055 1.00 0.00 C ATOM 79 C CYS A 5 -4.768 -2.655 -0.804 1.00 0.00 C ATOM 80 O CYS A 5 -5.959 -2.835 -0.647 1.00 0.00 O ATOM 81 CB CYS A 5 -3.535 -2.028 1.302 1.00 0.00 C ATOM 82 SG CYS A 5 -2.438 -3.466 1.303 1.00 0.00 S ATOM 0 H CYS A 5 -5.622 -0.587 0.995 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.180 -1.197 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.014 -1.204 1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.403 -2.265 1.917 1.00 0.00 H new ATOM 87 N GLN A 6 -4.018 -3.375 -1.599 1.00 0.00 N ATOM 88 CA GLN A 6 -4.593 -4.499 -2.399 1.00 0.00 C ATOM 89 C GLN A 6 -3.895 -5.807 -2.007 1.00 0.00 C ATOM 90 O GLN A 6 -3.661 -6.677 -2.825 1.00 0.00 O ATOM 91 CB GLN A 6 -4.382 -4.181 -3.907 1.00 0.00 C ATOM 92 CG GLN A 6 -4.981 -2.786 -4.281 1.00 0.00 C ATOM 93 CD GLN A 6 -4.016 -1.616 -3.982 1.00 0.00 C ATOM 94 OE1 GLN A 6 -2.974 -1.753 -3.375 1.00 0.00 O ATOM 95 NE2 GLN A 6 -4.343 -0.425 -4.406 1.00 0.00 N ATOM 0 H GLN A 6 -3.017 -3.229 -1.729 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.659 -4.612 -2.204 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.317 -4.196 -4.139 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.851 -4.955 -4.514 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.236 -2.778 -5.341 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.909 -2.635 -3.729 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.214 -0.287 -4.918 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.727 0.368 -4.225 1.00 0.00 H new ATOM 104 N TYR A 7 -3.593 -5.888 -0.737 1.00 0.00 N ATOM 105 CA TYR A 7 -2.909 -7.080 -0.152 1.00 0.00 C ATOM 106 C TYR A 7 -3.686 -7.481 1.110 1.00 0.00 C ATOM 107 O TYR A 7 -4.088 -8.620 1.256 1.00 0.00 O ATOM 108 CB TYR A 7 -1.452 -6.683 0.168 1.00 0.00 C ATOM 109 CG TYR A 7 -0.824 -6.056 -1.090 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.627 -6.799 -2.240 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.464 -4.723 -1.091 1.00 0.00 C ATOM 112 CE1 TYR A 7 -0.083 -6.217 -3.367 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.080 -4.145 -2.213 1.00 0.00 C ATOM 114 CZ TYR A 7 0.274 -4.883 -3.359 1.00 0.00 C ATOM 115 OH TYR A 7 0.812 -4.292 -4.484 1.00 0.00 O ATOM 0 H TYR A 7 -3.799 -5.153 -0.060 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.887 -7.930 -0.834 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.426 -5.975 0.996 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.881 -7.558 0.479 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.901 -7.843 -2.256 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.611 -4.129 -0.201 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.064 -6.808 -4.259 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.358 -3.102 -2.196 1.00 0.00 H new ATOM 0 HH TYR A 7 1.003 -3.349 -4.299 1.00 0.00 H new ATOM 125 N CYS A 8 -3.860 -6.515 1.981 1.00 0.00 N ATOM 126 CA CYS A 8 -4.601 -6.730 3.268 1.00 0.00 C ATOM 127 C CYS A 8 -5.761 -5.719 3.362 1.00 0.00 C ATOM 128 O CYS A 8 -6.206 -5.197 2.357 1.00 0.00 O ATOM 129 CB CYS A 8 -3.639 -6.536 4.449 1.00 0.00 C ATOM 130 SG CYS A 8 -3.043 -4.859 4.766 1.00 0.00 S ATOM 0 H CYS A 8 -3.512 -5.565 1.851 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.003 -7.743 3.298 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.136 -6.894 5.351 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.772 -7.177 4.287 1.00 0.00 H new ATOM 135 N GLU A 9 -6.209 -5.473 4.570 1.00 0.00 N ATOM 136 CA GLU A 9 -7.332 -4.513 4.814 1.00 0.00 C ATOM 137 C GLU A 9 -6.802 -3.194 5.405 1.00 0.00 C ATOM 138 O GLU A 9 -7.214 -2.729 6.450 1.00 0.00 O ATOM 139 CB GLU A 9 -8.343 -5.189 5.776 1.00 0.00 C ATOM 140 CG GLU A 9 -8.965 -6.415 5.073 1.00 0.00 C ATOM 141 CD GLU A 9 -9.990 -7.098 5.999 1.00 0.00 C ATOM 142 OE1 GLU A 9 -10.953 -6.430 6.345 1.00 0.00 O ATOM 143 OE2 GLU A 9 -9.755 -8.256 6.307 1.00 0.00 O ATOM 0 H GLU A 9 -5.835 -5.907 5.414 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.826 -4.267 3.874 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.842 -5.496 6.694 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.123 -4.482 6.060 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.450 -6.105 4.148 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.182 -7.123 4.801 1.00 0.00 H new ATOM 150 N PHE A 10 -5.878 -2.626 4.672 1.00 0.00 N ATOM 151 CA PHE A 10 -5.243 -1.331 5.079 1.00 0.00 C ATOM 152 C PHE A 10 -5.866 -0.229 4.213 1.00 0.00 C ATOM 153 O PHE A 10 -6.156 -0.427 3.049 1.00 0.00 O ATOM 154 CB PHE A 10 -3.712 -1.410 4.831 1.00 0.00 C ATOM 155 CG PHE A 10 -3.025 -0.049 5.098 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.067 0.952 4.139 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.370 0.201 6.290 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.468 2.173 4.364 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.770 1.425 6.515 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.821 2.411 5.548 1.00 0.00 C ATOM 0 H PHE A 10 -5.530 -3.010 3.794 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.409 -1.122 6.136 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.276 -2.172 5.477 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.524 -1.718 3.803 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.576 0.773 3.203 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.327 -0.565 7.050 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.509 2.942 3.607 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.260 1.612 7.449 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.352 3.367 5.725 1.00 0.00 H new ATOM 170 N ARG A 11 -6.054 0.905 4.840 1.00 0.00 N ATOM 171 CA ARG A 11 -6.645 2.090 4.154 1.00 0.00 C ATOM 172 C ARG A 11 -6.058 3.384 4.732 1.00 0.00 C ATOM 173 O ARG A 11 -5.959 3.530 5.936 1.00 0.00 O ATOM 174 CB ARG A 11 -8.203 2.080 4.327 1.00 0.00 C ATOM 175 CG ARG A 11 -8.703 1.984 5.805 1.00 0.00 C ATOM 176 CD ARG A 11 -8.486 0.567 6.382 1.00 0.00 C ATOM 177 NE ARG A 11 -9.167 0.501 7.707 1.00 0.00 N ATOM 178 CZ ARG A 11 -8.477 0.258 8.793 1.00 0.00 C ATOM 179 NH1 ARG A 11 -7.643 -0.745 8.820 1.00 0.00 N ATOM 180 NH2 ARG A 11 -8.649 1.034 9.826 1.00 0.00 N ATOM 0 H ARG A 11 -5.817 1.060 5.820 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.404 2.042 3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.609 2.988 3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.610 1.239 3.766 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.173 2.713 6.418 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.762 2.239 5.850 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.892 -0.186 5.707 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.422 0.358 6.489 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.175 0.646 7.768 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.530 -1.337 7.997 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.104 -0.937 9.664 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.309 1.810 9.777 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.123 0.865 10.684 1.00 0.00 H new ATOM 194 N SER A 12 -5.683 4.284 3.856 1.00 0.00 N ATOM 195 CA SER A 12 -5.095 5.592 4.282 1.00 0.00 C ATOM 196 C SER A 12 -5.473 6.664 3.261 1.00 0.00 C ATOM 197 O SER A 12 -5.708 6.370 2.108 1.00 0.00 O ATOM 198 CB SER A 12 -3.560 5.408 4.379 1.00 0.00 C ATOM 199 OG SER A 12 -3.405 4.567 5.506 1.00 0.00 O ATOM 0 H SER A 12 -5.761 4.165 2.846 1.00 0.00 H new ATOM 0 HA SER A 12 -5.477 5.910 5.252 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.152 4.952 3.477 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.048 6.361 4.514 1.00 0.00 H new ATOM 0 HG SER A 12 -2.795 3.833 5.285 1.00 0.00 H new ATOM 205 N ALA A 13 -5.521 7.891 3.708 1.00 0.00 N ATOM 206 CA ALA A 13 -5.878 9.021 2.793 1.00 0.00 C ATOM 207 C ALA A 13 -4.669 9.953 2.818 1.00 0.00 C ATOM 208 O ALA A 13 -4.784 11.163 2.864 1.00 0.00 O ATOM 209 CB ALA A 13 -7.141 9.708 3.339 1.00 0.00 C ATOM 0 H ALA A 13 -5.328 8.163 4.672 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.095 8.707 1.772 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.417 10.535 2.685 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.959 8.988 3.378 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.944 10.088 4.341 1.00 0.00 H new ATOM 215 N ASP A 14 -3.531 9.306 2.779 1.00 0.00 N ATOM 216 CA ASP A 14 -2.224 10.020 2.799 1.00 0.00 C ATOM 217 C ASP A 14 -1.531 9.775 1.451 1.00 0.00 C ATOM 218 O ASP A 14 -1.338 10.702 0.692 1.00 0.00 O ATOM 219 CB ASP A 14 -1.423 9.449 3.997 1.00 0.00 C ATOM 220 CG ASP A 14 -0.065 10.157 4.158 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.754 9.979 3.274 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.081 10.840 5.160 1.00 0.00 O ATOM 0 H ASP A 14 -3.455 8.290 2.733 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.321 11.098 2.926 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.004 9.563 4.912 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.262 8.381 3.852 1.00 0.00 H new ATOM 227 N SER A 15 -1.197 8.525 1.242 1.00 0.00 N ATOM 228 CA SER A 15 -0.510 7.973 0.027 1.00 0.00 C ATOM 229 C SER A 15 0.886 7.557 0.464 1.00 0.00 C ATOM 230 O SER A 15 1.272 6.426 0.268 1.00 0.00 O ATOM 231 CB SER A 15 -0.356 9.013 -1.124 1.00 0.00 C ATOM 232 OG SER A 15 0.280 8.275 -2.158 1.00 0.00 O ATOM 0 H SER A 15 -1.393 7.800 1.933 1.00 0.00 H new ATOM 0 HA SER A 15 -1.113 7.152 -0.360 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.322 9.402 -1.445 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.245 9.868 -0.814 1.00 0.00 H new ATOM 0 HG SER A 15 0.419 8.855 -2.936 1.00 0.00 H new ATOM 238 N SER A 16 1.607 8.482 1.048 1.00 0.00 N ATOM 239 CA SER A 16 2.993 8.174 1.521 1.00 0.00 C ATOM 240 C SER A 16 2.925 7.053 2.561 1.00 0.00 C ATOM 241 O SER A 16 3.738 6.153 2.541 1.00 0.00 O ATOM 242 CB SER A 16 3.616 9.437 2.143 1.00 0.00 C ATOM 243 OG SER A 16 4.998 9.127 2.263 1.00 0.00 O ATOM 0 H SER A 16 1.296 9.438 1.218 1.00 0.00 H new ATOM 0 HA SER A 16 3.611 7.853 0.683 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.458 10.311 1.511 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.173 9.662 3.113 1.00 0.00 H new ATOM 0 HG SER A 16 5.472 9.890 2.655 1.00 0.00 H new ATOM 249 N ASN A 17 1.954 7.144 3.433 1.00 0.00 N ATOM 250 CA ASN A 17 1.772 6.116 4.506 1.00 0.00 C ATOM 251 C ASN A 17 1.330 4.780 3.885 1.00 0.00 C ATOM 252 O ASN A 17 1.624 3.728 4.414 1.00 0.00 O ATOM 253 CB ASN A 17 0.704 6.621 5.497 1.00 0.00 C ATOM 254 CG ASN A 17 0.684 5.740 6.755 1.00 0.00 C ATOM 255 OD1 ASN A 17 1.680 5.608 7.442 1.00 0.00 O ATOM 256 ND2 ASN A 17 -0.407 5.118 7.105 1.00 0.00 N ATOM 0 H ASN A 17 1.268 7.899 3.448 1.00 0.00 H new ATOM 0 HA ASN A 17 2.714 5.956 5.030 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.913 7.655 5.772 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.277 6.610 5.022 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.415 4.534 7.941 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.252 5.216 6.543 1.00 0.00 H new ATOM 263 N LEU A 18 0.645 4.868 2.771 1.00 0.00 N ATOM 264 CA LEU A 18 0.154 3.642 2.065 1.00 0.00 C ATOM 265 C LEU A 18 1.297 2.945 1.319 1.00 0.00 C ATOM 266 O LEU A 18 1.505 1.762 1.509 1.00 0.00 O ATOM 267 CB LEU A 18 -0.974 4.092 1.103 1.00 0.00 C ATOM 268 CG LEU A 18 -1.472 2.942 0.181 1.00 0.00 C ATOM 269 CD1 LEU A 18 -2.045 1.771 1.003 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.595 3.519 -0.697 1.00 0.00 C ATOM 0 H LEU A 18 0.402 5.748 2.315 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.232 2.911 2.776 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.812 4.473 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.613 4.916 0.487 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.638 2.564 -0.411 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.384 0.985 0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.271 1.376 1.662 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.885 2.123 1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.973 2.742 -1.361 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.404 3.880 -0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.204 4.345 -1.291 1.00 0.00 H new ATOM 282 N LYS A 19 2.017 3.657 0.491 1.00 0.00 N ATOM 283 CA LYS A 19 3.137 2.993 -0.239 1.00 0.00 C ATOM 284 C LYS A 19 4.143 2.482 0.786 1.00 0.00 C ATOM 285 O LYS A 19 4.661 1.405 0.596 1.00 0.00 O ATOM 286 CB LYS A 19 3.792 4.004 -1.227 1.00 0.00 C ATOM 287 CG LYS A 19 4.328 5.280 -0.540 1.00 0.00 C ATOM 288 CD LYS A 19 5.043 6.168 -1.593 1.00 0.00 C ATOM 289 CE LYS A 19 4.058 6.806 -2.609 1.00 0.00 C ATOM 290 NZ LYS A 19 3.310 7.934 -1.981 1.00 0.00 N ATOM 0 H LYS A 19 1.883 4.648 0.291 1.00 0.00 H new ATOM 0 HA LYS A 19 2.770 2.150 -0.825 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.612 3.510 -1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.059 4.288 -1.982 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.508 5.831 -0.080 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.021 5.013 0.258 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.593 6.958 -1.082 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.775 5.567 -2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.608 7.167 -3.478 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.357 6.052 -2.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.997 8.597 -2.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.481 7.562 -1.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.930 8.431 -1.310 1.00 0.00 H new ATOM 304 N THR A 20 4.417 3.218 1.839 1.00 0.00 N ATOM 305 CA THR A 20 5.395 2.706 2.852 1.00 0.00 C ATOM 306 C THR A 20 4.755 1.454 3.450 1.00 0.00 C ATOM 307 O THR A 20 5.422 0.442 3.519 1.00 0.00 O ATOM 308 CB THR A 20 5.626 3.763 3.942 1.00 0.00 C ATOM 309 OG1 THR A 20 6.171 4.852 3.214 1.00 0.00 O ATOM 310 CG2 THR A 20 6.757 3.344 4.905 1.00 0.00 C ATOM 0 H THR A 20 4.014 4.134 2.038 1.00 0.00 H new ATOM 0 HA THR A 20 6.364 2.484 2.405 1.00 0.00 H new ATOM 0 HB THR A 20 4.712 3.945 4.508 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.444 5.418 2.879 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.893 4.115 5.663 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.494 2.403 5.388 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.684 3.218 4.345 1.00 0.00 H new ATOM 318 N HIS A 21 3.506 1.550 3.860 1.00 0.00 N ATOM 319 CA HIS A 21 2.808 0.363 4.447 1.00 0.00 C ATOM 320 C HIS A 21 3.142 -0.880 3.592 1.00 0.00 C ATOM 321 O HIS A 21 3.673 -1.847 4.095 1.00 0.00 O ATOM 322 CB HIS A 21 1.275 0.632 4.465 1.00 0.00 C ATOM 323 CG HIS A 21 0.569 -0.713 4.588 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.491 -1.424 5.662 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.090 -1.452 3.622 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.154 -2.517 5.408 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.530 -2.569 4.155 1.00 0.00 N ATOM 0 H HIS A 21 2.944 2.400 3.812 1.00 0.00 H new ATOM 0 HA HIS A 21 3.139 0.186 5.470 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.010 1.280 5.300 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.966 1.144 3.554 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.877 -1.165 6.570 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.222 -1.157 2.592 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.356 -3.288 6.137 1.00 0.00 H new ATOM 335 N ILE A 22 2.821 -0.813 2.322 1.00 0.00 N ATOM 336 CA ILE A 22 3.097 -1.949 1.397 1.00 0.00 C ATOM 337 C ILE A 22 4.572 -2.395 1.509 1.00 0.00 C ATOM 338 O ILE A 22 4.851 -3.548 1.757 1.00 0.00 O ATOM 339 CB ILE A 22 2.738 -1.480 -0.052 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.216 -1.121 -0.091 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.016 -2.641 -1.050 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.842 -0.409 -1.404 1.00 0.00 C ATOM 0 H ILE A 22 2.374 -0.007 1.885 1.00 0.00 H new ATOM 0 HA ILE A 22 2.491 -2.816 1.658 1.00 0.00 H new ATOM 0 HB ILE A 22 3.338 -0.613 -0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.623 -2.030 0.014 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.970 -0.480 0.756 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.767 -2.319 -2.061 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.070 -2.915 -1.005 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.406 -3.504 -0.784 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.222 -0.173 -1.400 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.417 0.512 -1.495 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.066 -1.061 -2.248 1.00 0.00 H new ATOM 354 N LYS A 23 5.466 -1.459 1.332 1.00 0.00 N ATOM 355 CA LYS A 23 6.939 -1.703 1.402 1.00 0.00 C ATOM 356 C LYS A 23 7.464 -2.309 2.718 1.00 0.00 C ATOM 357 O LYS A 23 8.553 -2.845 2.708 1.00 0.00 O ATOM 358 CB LYS A 23 7.644 -0.341 1.103 1.00 0.00 C ATOM 359 CG LYS A 23 9.198 -0.444 1.171 1.00 0.00 C ATOM 360 CD LYS A 23 9.734 -1.454 0.125 1.00 0.00 C ATOM 361 CE LYS A 23 11.244 -1.659 0.337 1.00 0.00 C ATOM 362 NZ LYS A 23 11.491 -2.320 1.653 1.00 0.00 N ATOM 0 H LYS A 23 5.223 -0.489 1.132 1.00 0.00 H new ATOM 0 HA LYS A 23 7.171 -2.471 0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.349 0.007 0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.301 0.406 1.819 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.639 0.537 0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.502 -0.754 2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.210 -2.405 0.220 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.544 -1.085 -0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.653 -2.270 -0.468 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.758 -0.699 0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.980 -1.657 2.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.583 -2.600 2.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.082 -3.164 1.512 1.00 0.00 H new ATOM 376 N THR A 24 6.721 -2.199 3.790 1.00 0.00 N ATOM 377 CA THR A 24 7.188 -2.783 5.102 1.00 0.00 C ATOM 378 C THR A 24 6.391 -4.043 5.525 1.00 0.00 C ATOM 379 O THR A 24 6.931 -4.920 6.172 1.00 0.00 O ATOM 380 CB THR A 24 7.082 -1.676 6.194 1.00 0.00 C ATOM 381 OG1 THR A 24 7.512 -2.309 7.393 1.00 0.00 O ATOM 382 CG2 THR A 24 5.641 -1.242 6.488 1.00 0.00 C ATOM 0 H THR A 24 5.814 -1.734 3.822 1.00 0.00 H new ATOM 0 HA THR A 24 8.220 -3.112 4.981 1.00 0.00 H new ATOM 0 HB THR A 24 7.649 -0.807 5.861 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.474 -1.668 8.133 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.643 -0.470 7.257 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.187 -0.847 5.579 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.067 -2.100 6.837 1.00 0.00 H new ATOM 390 N LYS A 25 5.139 -4.091 5.147 1.00 0.00 N ATOM 391 CA LYS A 25 4.228 -5.240 5.478 1.00 0.00 C ATOM 392 C LYS A 25 4.135 -6.312 4.385 1.00 0.00 C ATOM 393 O LYS A 25 3.901 -7.463 4.700 1.00 0.00 O ATOM 394 CB LYS A 25 2.813 -4.681 5.747 1.00 0.00 C ATOM 395 CG LYS A 25 2.767 -3.994 7.139 1.00 0.00 C ATOM 396 CD LYS A 25 2.033 -4.886 8.177 1.00 0.00 C ATOM 397 CE LYS A 25 2.719 -6.260 8.372 1.00 0.00 C ATOM 398 NZ LYS A 25 4.115 -6.094 8.867 1.00 0.00 N ATOM 0 H LYS A 25 4.691 -3.355 4.602 1.00 0.00 H new ATOM 0 HA LYS A 25 4.655 -5.732 6.352 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.542 -3.966 4.970 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.081 -5.488 5.706 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.782 -3.791 7.482 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.260 -3.033 7.057 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.992 -4.365 9.134 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.003 -5.041 7.854 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.147 -6.859 9.081 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.726 -6.804 7.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.782 -6.423 8.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.294 -5.090 9.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.244 -6.653 9.735 1.00 0.00 H new ATOM 412 N HIS A 26 4.314 -5.920 3.149 1.00 0.00 N ATOM 413 CA HIS A 26 4.233 -6.892 2.016 1.00 0.00 C ATOM 414 C HIS A 26 5.574 -6.915 1.251 1.00 0.00 C ATOM 415 O HIS A 26 5.604 -6.902 0.035 1.00 0.00 O ATOM 416 CB HIS A 26 3.064 -6.440 1.106 1.00 0.00 C ATOM 417 CG HIS A 26 1.771 -6.267 1.928 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.199 -7.197 2.624 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.953 -5.157 2.110 1.00 0.00 C ATOM 420 CE1 HIS A 26 0.129 -6.733 3.190 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.059 -5.471 2.894 1.00 0.00 N ATOM 0 H HIS A 26 4.515 -4.959 2.874 1.00 0.00 H new ATOM 0 HA HIS A 26 4.049 -7.906 2.372 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.319 -5.500 0.617 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.904 -7.176 0.318 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.540 -8.154 2.714 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.122 -4.183 1.674 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.524 -7.313 3.825 1.00 0.00 H new ATOM 429 N SER A 27 6.647 -6.947 2.007 1.00 0.00 N ATOM 430 CA SER A 27 8.028 -6.975 1.421 1.00 0.00 C ATOM 431 C SER A 27 8.905 -8.040 2.113 1.00 0.00 C ATOM 432 O SER A 27 9.921 -7.707 2.691 1.00 0.00 O ATOM 433 CB SER A 27 8.630 -5.567 1.588 1.00 0.00 C ATOM 434 OG SER A 27 8.572 -5.357 2.991 1.00 0.00 O ATOM 0 H SER A 27 6.623 -6.955 3.027 1.00 0.00 H new ATOM 0 HA SER A 27 7.985 -7.245 0.366 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.653 -5.519 1.215 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.057 -4.816 1.044 1.00 0.00 H new ATOM 0 HG SER A 27 8.809 -4.428 3.193 1.00 0.00 H new ATOM 440 N LYS A 28 8.456 -9.273 2.019 1.00 0.00 N ATOM 441 CA LYS A 28 9.105 -10.516 2.596 1.00 0.00 C ATOM 442 C LYS A 28 8.247 -11.001 3.759 1.00 0.00 C ATOM 443 O LYS A 28 7.759 -12.113 3.761 1.00 0.00 O ATOM 444 CB LYS A 28 10.547 -10.284 3.182 1.00 0.00 C ATOM 445 CG LYS A 28 11.590 -10.019 2.077 1.00 0.00 C ATOM 446 CD LYS A 28 11.901 -11.326 1.305 1.00 0.00 C ATOM 447 CE LYS A 28 13.080 -11.070 0.354 1.00 0.00 C ATOM 448 NZ LYS A 28 14.301 -10.721 1.139 1.00 0.00 N ATOM 0 H LYS A 28 7.591 -9.487 1.523 1.00 0.00 H new ATOM 0 HA LYS A 28 9.186 -11.225 1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.526 -9.438 3.870 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.847 -11.158 3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.215 -9.262 1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.505 -9.623 2.518 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.146 -12.127 2.002 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.025 -11.649 0.742 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.268 -11.956 -0.252 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.835 -10.260 -0.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.149 -10.990 0.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.316 -9.697 1.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.290 -11.233 2.044 1.00 0.00 H new ATOM 462 N GLU A 29 8.116 -10.092 4.695 1.00 0.00 N ATOM 463 CA GLU A 29 7.338 -10.249 5.966 1.00 0.00 C ATOM 464 C GLU A 29 6.904 -11.701 6.293 1.00 0.00 C ATOM 465 O GLU A 29 5.731 -12.028 6.282 1.00 0.00 O ATOM 466 CB GLU A 29 6.111 -9.304 5.841 1.00 0.00 C ATOM 467 CG GLU A 29 5.377 -9.127 7.201 1.00 0.00 C ATOM 468 CD GLU A 29 6.307 -8.462 8.235 1.00 0.00 C ATOM 469 OE1 GLU A 29 6.717 -7.343 7.964 1.00 0.00 O ATOM 470 OE2 GLU A 29 6.556 -9.113 9.237 1.00 0.00 O ATOM 0 H GLU A 29 8.555 -9.174 4.618 1.00 0.00 H new ATOM 0 HA GLU A 29 7.982 -9.987 6.806 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.438 -8.331 5.475 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.417 -9.706 5.103 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.484 -8.518 7.062 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.047 -10.097 7.572 1.00 0.00 H new ATOM 477 N LYS A 30 7.882 -12.530 6.570 1.00 0.00 N ATOM 478 CA LYS A 30 7.612 -13.968 6.907 1.00 0.00 C ATOM 479 C LYS A 30 8.063 -14.257 8.343 1.00 0.00 C ATOM 480 O LYS A 30 7.951 -13.438 9.233 1.00 0.00 O ATOM 481 CB LYS A 30 8.376 -14.887 5.916 1.00 0.00 C ATOM 482 CG LYS A 30 9.915 -14.739 6.045 1.00 0.00 C ATOM 483 CD LYS A 30 10.582 -15.643 4.988 1.00 0.00 C ATOM 484 CE LYS A 30 12.119 -15.583 5.125 1.00 0.00 C ATOM 485 NZ LYS A 30 12.561 -16.201 6.408 1.00 0.00 N ATOM 0 H LYS A 30 8.868 -12.270 6.577 1.00 0.00 H new ATOM 0 HA LYS A 30 6.543 -14.164 6.825 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.096 -15.925 6.097 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.074 -14.649 4.896 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.210 -13.700 5.896 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.241 -15.022 7.046 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.239 -16.670 5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.286 -15.325 3.988 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.584 -16.102 4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.452 -14.546 5.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.590 -16.351 6.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.321 -15.569 7.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.081 -17.115 6.537 1.00 0.00 H new TER 499 LYS A 30 HETATM 500 ZN ZN A 31 -1.459 -4.100 3.290 1.00 0.00 ZN