USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 126 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0765 USER MOD Single : A 12 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00152) USER MOD Single : A 14 THR OG1 : rot -79:sc= 0.312 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.42 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 7 1.726 0.341 3.606 1.00 0.00 N ATOM 83 CA CYS A 7 0.884 -0.844 3.686 1.00 0.00 C ATOM 84 C CYS A 7 1.729 -2.110 3.801 1.00 0.00 C ATOM 85 O CYS A 7 2.908 -2.116 3.445 1.00 0.00 O ATOM 86 CB CYS A 7 -0.021 -0.927 2.457 1.00 0.00 C ATOM 87 SG CYS A 7 -0.154 0.632 1.523 1.00 0.00 S ATOM 0 HA CYS A 7 0.267 -0.764 4.581 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.357 -1.705 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.018 -1.234 2.773 1.00 0.00 H new ATOM 92 N ALA A 8 1.116 -3.181 4.297 1.00 0.00 N ATOM 93 CA ALA A 8 1.806 -4.456 4.458 1.00 0.00 C ATOM 94 C ALA A 8 2.042 -5.129 3.114 1.00 0.00 C ATOM 95 O ALA A 8 1.675 -4.597 2.068 1.00 0.00 O ATOM 96 CB ALA A 8 1.011 -5.374 5.375 1.00 0.00 C ATOM 0 H ALA A 8 0.141 -3.191 4.595 1.00 0.00 H new ATOM 0 HA ALA A 8 2.778 -4.258 4.910 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.537 -6.322 5.486 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.899 -4.904 6.352 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.026 -5.554 4.944 1.00 0.00 H new ATOM 102 N THR A 9 2.660 -6.303 3.156 1.00 0.00 N ATOM 103 CA THR A 9 2.953 -7.060 1.944 1.00 0.00 C ATOM 104 C THR A 9 1.687 -7.308 1.129 1.00 0.00 C ATOM 105 O THR A 9 1.649 -7.042 -0.073 1.00 0.00 O ATOM 106 CB THR A 9 3.611 -8.413 2.274 1.00 0.00 C ATOM 107 OG1 THR A 9 4.281 -8.334 3.538 1.00 0.00 O ATOM 108 CG2 THR A 9 4.602 -8.812 1.192 1.00 0.00 C ATOM 0 H THR A 9 2.969 -6.753 4.018 1.00 0.00 H new ATOM 0 HA THR A 9 3.647 -6.459 1.356 1.00 0.00 H new ATOM 0 HB THR A 9 2.829 -9.171 2.323 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.696 -9.198 3.743 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.053 -9.771 1.448 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.083 -8.898 0.237 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.381 -8.053 1.114 1.00 0.00 H new ATOM 116 N GLY A 10 0.651 -7.818 1.792 1.00 0.00 N ATOM 117 CA GLY A 10 -0.604 -8.090 1.114 1.00 0.00 C ATOM 118 C GLY A 10 -1.472 -6.855 0.986 1.00 0.00 C ATOM 119 O GLY A 10 -2.537 -6.897 0.371 1.00 0.00 O ATOM 0 H GLY A 10 0.659 -8.047 2.786 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.398 -8.490 0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.150 -8.859 1.661 1.00 0.00 H new ATOM 123 N PHE A 11 -1.014 -5.753 1.572 1.00 0.00 N ATOM 124 CA PHE A 11 -1.753 -4.498 1.524 1.00 0.00 C ATOM 125 C PHE A 11 -1.120 -3.533 0.525 1.00 0.00 C ATOM 126 O PHE A 11 0.093 -3.328 0.528 1.00 0.00 O ATOM 127 CB PHE A 11 -1.802 -3.858 2.913 1.00 0.00 C ATOM 128 CG PHE A 11 -2.777 -4.519 3.846 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.491 -5.754 4.405 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.978 -3.906 4.163 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.385 -6.366 5.263 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.877 -4.513 5.022 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.579 -5.744 5.573 1.00 0.00 C ATOM 0 H PHE A 11 -0.134 -5.705 2.086 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.770 -4.714 1.197 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.807 -3.894 3.356 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.067 -2.806 2.810 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.558 -6.244 4.167 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.215 -2.943 3.735 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.150 -7.330 5.691 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.810 -4.025 5.261 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.278 -6.219 6.245 1.00 0.00 H new ATOM 143 N LYS A 12 -1.948 -2.943 -0.330 1.00 0.00 N ATOM 144 CA LYS A 12 -1.465 -2.003 -1.333 1.00 0.00 C ATOM 145 C LYS A 12 -2.177 -0.661 -1.207 1.00 0.00 C ATOM 146 O LYS A 12 -3.386 -0.607 -0.983 1.00 0.00 O ATOM 147 CB LYS A 12 -1.670 -2.571 -2.736 1.00 0.00 C ATOM 148 CG LYS A 12 -0.854 -1.861 -3.804 1.00 0.00 C ATOM 149 CD LYS A 12 0.588 -2.344 -3.815 1.00 0.00 C ATOM 150 CE LYS A 12 1.088 -2.571 -5.232 1.00 0.00 C ATOM 151 NZ LYS A 12 1.170 -1.300 -6.003 1.00 0.00 N ATOM 0 H LYS A 12 -2.956 -3.099 -0.348 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.399 -1.847 -1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.407 -3.629 -2.733 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.727 -2.506 -2.995 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.304 -2.033 -4.782 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.878 -0.786 -3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.222 -1.611 -3.317 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.667 -3.271 -3.247 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.072 -3.039 -5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.422 -3.264 -5.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.531 -1.496 -6.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.224 -0.874 -6.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.812 -0.641 -5.519 1.00 0.00 H new ATOM 165 N ARG A 13 -1.418 0.420 -1.354 1.00 0.00 N ATOM 166 CA ARG A 13 -1.976 1.763 -1.257 1.00 0.00 C ATOM 167 C ARG A 13 -2.884 2.058 -2.445 1.00 0.00 C ATOM 168 O ARG A 13 -2.533 1.778 -3.591 1.00 0.00 O ATOM 169 CB ARG A 13 -0.855 2.801 -1.188 1.00 0.00 C ATOM 170 CG ARG A 13 -1.279 4.112 -0.546 1.00 0.00 C ATOM 171 CD ARG A 13 -1.504 5.195 -1.590 1.00 0.00 C ATOM 172 NE ARG A 13 -0.376 6.118 -1.673 1.00 0.00 N ATOM 173 CZ ARG A 13 -0.265 7.215 -0.932 1.00 0.00 C ATOM 174 NH1 ARG A 13 -1.209 7.526 -0.053 1.00 0.00 N ATOM 175 NH2 ARG A 13 0.793 8.005 -1.068 1.00 0.00 N ATOM 0 H ARG A 13 -0.416 0.392 -1.541 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.569 1.819 -0.344 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.019 2.384 -0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.493 3.000 -2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.195 3.960 0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.514 4.438 0.159 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.666 4.732 -2.563 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.410 5.750 -1.347 1.00 0.00 H new ATOM 0 HE ARG A 13 0.369 5.909 -2.338 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.024 6.922 0.056 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.120 8.369 0.514 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.522 7.770 -1.742 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.877 8.847 -0.499 1.00 0.00 H new ATOM 189 N THR A 14 -4.049 2.628 -2.162 1.00 0.00 N ATOM 190 CA THR A 14 -5.007 2.966 -3.206 1.00 0.00 C ATOM 191 C THR A 14 -5.044 4.470 -3.440 1.00 0.00 C ATOM 192 O THR A 14 -5.287 5.247 -2.517 1.00 0.00 O ATOM 193 CB THR A 14 -6.426 2.475 -2.854 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.912 3.164 -1.697 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.432 0.977 -2.596 1.00 0.00 C ATOM 0 H THR A 14 -4.353 2.866 -1.218 1.00 0.00 H new ATOM 0 HA THR A 14 -4.677 2.463 -4.115 1.00 0.00 H new ATOM 0 HB THR A 14 -7.078 2.685 -3.702 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.519 2.768 -0.891 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.444 0.654 -2.350 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.091 0.453 -3.489 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.766 0.748 -1.764 1.00 0.00 H new ATOM 203 N ALA A 15 -4.801 4.876 -4.682 1.00 0.00 N ATOM 204 CA ALA A 15 -4.804 6.290 -5.039 1.00 0.00 C ATOM 205 C ALA A 15 -6.200 6.894 -4.912 1.00 0.00 C ATOM 206 O ALA A 15 -6.414 8.058 -5.255 1.00 0.00 O ATOM 207 CB ALA A 15 -4.276 6.476 -6.453 1.00 0.00 C ATOM 0 H ALA A 15 -4.599 4.246 -5.458 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.149 6.813 -4.342 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.283 7.536 -6.708 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.256 6.095 -6.514 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.909 5.930 -7.153 1.00 0.00 H new ATOM 213 N ASP A 16 -7.145 6.100 -4.419 1.00 0.00 N ATOM 214 CA ASP A 16 -8.518 6.560 -4.248 1.00 0.00 C ATOM 215 C ASP A 16 -8.915 6.557 -2.775 1.00 0.00 C ATOM 216 O ASP A 16 -9.791 7.317 -2.357 1.00 0.00 O ATOM 217 CB ASP A 16 -9.477 5.678 -5.048 1.00 0.00 C ATOM 218 CG ASP A 16 -9.785 6.252 -6.417 1.00 0.00 C ATOM 219 OD1 ASP A 16 -10.230 7.417 -6.485 1.00 0.00 O ATOM 220 OD2 ASP A 16 -9.581 5.537 -7.420 1.00 0.00 O ATOM 0 H ASP A 16 -6.985 5.135 -4.131 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.580 7.583 -4.620 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.043 4.685 -5.163 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.406 5.557 -4.490 1.00 0.00 H new ATOM 225 N GLY A 17 -8.268 5.697 -1.992 1.00 0.00 N ATOM 226 CA GLY A 17 -8.572 5.613 -0.574 1.00 0.00 C ATOM 227 C GLY A 17 -7.327 5.556 0.291 1.00 0.00 C ATOM 228 O GLY A 17 -6.720 6.585 0.587 1.00 0.00 O ATOM 0 H GLY A 17 -7.540 5.058 -2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.172 6.476 -0.284 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.179 4.727 -0.389 1.00 0.00 H new ATOM 232 N ARG A 18 -6.947 4.347 0.696 1.00 0.00 N ATOM 233 CA ARG A 18 -5.770 4.151 1.534 1.00 0.00 C ATOM 234 C ARG A 18 -5.174 2.761 1.324 1.00 0.00 C ATOM 235 O ARG A 18 -5.365 2.146 0.274 1.00 0.00 O ATOM 236 CB ARG A 18 -6.135 4.358 3.004 1.00 0.00 C ATOM 237 CG ARG A 18 -5.745 5.727 3.529 1.00 0.00 C ATOM 238 CD ARG A 18 -6.943 6.480 4.090 1.00 0.00 C ATOM 239 NE ARG A 18 -7.935 5.582 4.673 1.00 0.00 N ATOM 240 CZ ARG A 18 -9.249 5.773 4.578 1.00 0.00 C ATOM 241 NH1 ARG A 18 -9.724 6.826 3.927 1.00 0.00 N ATOM 242 NH2 ARG A 18 -10.087 4.910 5.135 1.00 0.00 N ATOM 0 H ARG A 18 -7.440 3.487 0.456 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.018 4.886 1.248 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.209 4.221 3.128 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.645 3.592 3.605 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.989 5.616 4.306 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.293 6.309 2.726 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.604 7.185 4.849 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.407 7.065 3.296 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.603 4.763 5.182 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.082 7.492 3.497 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.731 6.970 3.856 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.725 4.099 5.637 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.094 5.057 5.062 1.00 0.00 H new ATOM 256 N CYS A 19 -4.446 2.272 2.325 1.00 0.00 N ATOM 257 CA CYS A 19 -3.816 0.959 2.243 1.00 0.00 C ATOM 258 C CYS A 19 -4.821 -0.154 2.518 1.00 0.00 C ATOM 259 O CYS A 19 -5.119 -0.468 3.671 1.00 0.00 O ATOM 260 CB CYS A 19 -2.654 0.867 3.233 1.00 0.00 C ATOM 261 SG CYS A 19 -1.195 1.855 2.765 1.00 0.00 S ATOM 0 H CYS A 19 -4.278 2.766 3.202 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.436 0.833 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.000 1.193 4.214 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.356 -0.177 3.331 1.00 0.00 H new ATOM 266 N LYS A 20 -5.337 -0.751 1.447 1.00 0.00 N ATOM 267 CA LYS A 20 -6.306 -1.835 1.562 1.00 0.00 C ATOM 268 C LYS A 20 -5.723 -3.131 1.001 1.00 0.00 C ATOM 269 O LYS A 20 -4.812 -3.096 0.175 1.00 0.00 O ATOM 270 CB LYS A 20 -7.594 -1.473 0.820 1.00 0.00 C ATOM 271 CG LYS A 20 -8.255 -0.203 1.332 1.00 0.00 C ATOM 272 CD LYS A 20 -9.545 0.094 0.585 1.00 0.00 C ATOM 273 CE LYS A 20 -10.762 -0.081 1.478 1.00 0.00 C ATOM 274 NZ LYS A 20 -11.636 -1.193 1.015 1.00 0.00 N ATOM 0 H LYS A 20 -5.099 -0.501 0.487 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.537 -1.984 2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.371 -1.355 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.299 -2.300 0.908 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.465 -0.305 2.397 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.568 0.636 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.518 1.114 0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.627 -0.568 -0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.437 -0.276 2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.334 0.846 1.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.454 -1.279 1.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.967 -0.995 0.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.098 -2.083 1.021 1.00 0.00 H new ATOM 288 N PRO A 21 -6.238 -4.295 1.443 1.00 0.00 N ATOM 289 CA PRO A 21 -5.756 -5.602 0.976 1.00 0.00 C ATOM 290 C PRO A 21 -5.648 -5.675 -0.544 1.00 0.00 C ATOM 291 O PRO A 21 -6.634 -5.934 -1.236 1.00 0.00 O ATOM 292 CB PRO A 21 -6.822 -6.571 1.486 1.00 0.00 C ATOM 293 CG PRO A 21 -7.373 -5.913 2.703 1.00 0.00 C ATOM 294 CD PRO A 21 -7.327 -4.433 2.431 1.00 0.00 C ATOM 0 HA PRO A 21 -4.752 -5.820 1.339 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.598 -6.737 0.739 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.393 -7.545 1.721 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.394 -6.243 2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.784 -6.166 3.584 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.275 -4.068 2.036 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.120 -3.865 3.338 1.00 0.00 H new ATOM 302 N THR A 22 -4.440 -5.441 -1.054 1.00 0.00 N ATOM 303 CA THR A 22 -4.184 -5.474 -2.490 1.00 0.00 C ATOM 304 C THR A 22 -5.167 -4.586 -3.249 1.00 0.00 C ATOM 305 O THR A 22 -6.121 -5.074 -3.858 1.00 0.00 O ATOM 306 CB THR A 22 -4.263 -6.910 -3.047 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.547 -7.835 -1.990 1.00 0.00 O ATOM 308 CG2 THR A 22 -2.957 -7.298 -3.725 1.00 0.00 C ATOM 0 H THR A 22 -3.619 -5.225 -0.488 1.00 0.00 H new ATOM 0 HA THR A 22 -3.173 -5.094 -2.636 1.00 0.00 H new ATOM 0 HB THR A 22 -5.065 -6.945 -3.784 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.597 -8.743 -2.355 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.035 -8.315 -4.110 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.757 -6.612 -4.548 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.142 -7.246 -3.003 1.00 0.00 H new ATOM 316 N PHE A 23 -4.926 -3.276 -3.205 1.00 0.00 N ATOM 317 CA PHE A 23 -5.784 -2.310 -3.886 1.00 0.00 C ATOM 318 C PHE A 23 -7.235 -2.451 -3.429 1.00 0.00 C ATOM 319 O PHE A 23 -8.046 -3.015 -4.194 1.00 0.00 O ATOM 320 CB PHE A 23 -5.689 -2.496 -5.402 1.00 0.00 C ATOM 321 CG PHE A 23 -5.554 -1.207 -6.161 1.00 0.00 C ATOM 322 CD1 PHE A 23 -6.678 -0.511 -6.573 1.00 0.00 C ATOM 323 CD2 PHE A 23 -4.303 -0.694 -6.466 1.00 0.00 C ATOM 324 CE1 PHE A 23 -6.558 0.673 -7.276 1.00 0.00 C ATOM 325 CE2 PHE A 23 -4.177 0.489 -7.167 1.00 0.00 C ATOM 326 CZ PHE A 23 -5.305 1.174 -7.573 1.00 0.00 C ATOM 327 OXT PHE A 23 -7.547 -1.996 -2.309 1.00 0.00 O ATOM 0 H PHE A 23 -4.141 -2.860 -2.703 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.440 -1.308 -3.628 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.833 -3.132 -5.628 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.578 -3.022 -5.751 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.660 -0.898 -6.342 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.417 -1.225 -6.152 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.442 1.206 -7.593 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.196 0.878 -7.398 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.208 2.099 -8.121 1.00 0.00 H new