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= 0.014 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -178:sc= -1.05 USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= -0.167 (180deg=-0.793) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.242 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 7 1.486 0.403 4.206 1.00 0.00 N ATOM 83 CA CYS A 7 0.686 -0.804 4.036 1.00 0.00 C ATOM 84 C CYS A 7 1.550 -2.054 4.177 1.00 0.00 C ATOM 85 O CYS A 7 2.778 -1.981 4.113 1.00 0.00 O ATOM 86 CB CYS A 7 -0.006 -0.796 2.671 1.00 0.00 C ATOM 87 SG CYS A 7 -0.122 0.850 1.899 1.00 0.00 S ATOM 0 HA CYS A 7 -0.073 -0.820 4.818 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.534 -1.462 1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.011 -1.203 2.784 1.00 0.00 H new ATOM 92 N ALA A 8 0.901 -3.198 4.367 1.00 0.00 N ATOM 93 CA ALA A 8 1.606 -4.466 4.516 1.00 0.00 C ATOM 94 C ALA A 8 1.937 -5.074 3.159 1.00 0.00 C ATOM 95 O ALA A 8 1.575 -4.527 2.117 1.00 0.00 O ATOM 96 CB ALA A 8 0.773 -5.437 5.340 1.00 0.00 C ATOM 0 H ALA A 8 -0.115 -3.273 4.422 1.00 0.00 H new ATOM 0 HA ALA A 8 2.544 -4.273 5.037 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.310 -6.380 5.444 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.590 -5.013 6.327 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.179 -5.615 4.840 1.00 0.00 H new ATOM 102 N THR A 9 2.629 -6.208 3.182 1.00 0.00 N ATOM 103 CA THR A 9 3.015 -6.897 1.955 1.00 0.00 C ATOM 104 C THR A 9 1.805 -7.153 1.063 1.00 0.00 C ATOM 105 O THR A 9 1.835 -6.876 -0.137 1.00 0.00 O ATOM 106 CB THR A 9 3.705 -8.240 2.259 1.00 0.00 C ATOM 107 OG1 THR A 9 4.565 -8.105 3.397 1.00 0.00 O ATOM 108 CG2 THR A 9 4.515 -8.714 1.060 1.00 0.00 C ATOM 0 H THR A 9 2.935 -6.670 4.038 1.00 0.00 H new ATOM 0 HA THR A 9 3.716 -6.245 1.434 1.00 0.00 H new ATOM 0 HB THR A 9 2.933 -8.979 2.474 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.998 -8.964 3.584 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.994 -9.664 1.297 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.854 -8.844 0.203 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.278 -7.973 0.820 1.00 0.00 H new ATOM 116 N GLY A 10 0.738 -7.679 1.658 1.00 0.00 N ATOM 117 CA GLY A 10 -0.470 -7.961 0.905 1.00 0.00 C ATOM 118 C GLY A 10 -1.358 -6.740 0.763 1.00 0.00 C ATOM 119 O GLY A 10 -2.319 -6.750 -0.007 1.00 0.00 O ATOM 0 H GLY A 10 0.689 -7.915 2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.201 -8.329 -0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.027 -8.757 1.400 1.00 0.00 H new ATOM 123 N PHE A 11 -1.034 -5.688 1.507 1.00 0.00 N ATOM 124 CA PHE A 11 -1.806 -4.451 1.465 1.00 0.00 C ATOM 125 C PHE A 11 -1.209 -3.474 0.459 1.00 0.00 C ATOM 126 O PHE A 11 -0.064 -3.043 0.602 1.00 0.00 O ATOM 127 CB PHE A 11 -1.851 -3.808 2.852 1.00 0.00 C ATOM 128 CG PHE A 11 -2.823 -4.461 3.792 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.612 -5.756 4.240 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.947 -3.779 4.230 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.504 -6.357 5.108 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.843 -4.376 5.098 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.621 -5.667 5.537 1.00 0.00 C ATOM 0 H PHE A 11 -0.241 -5.667 2.148 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.821 -4.694 1.151 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.854 -3.845 3.292 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.114 -2.756 2.746 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.741 -6.301 3.907 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.125 -2.770 3.890 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.328 -7.366 5.451 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.715 -3.834 5.432 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.319 -6.136 6.214 1.00 0.00 H new ATOM 143 N LYS A 12 -1.988 -3.127 -0.559 1.00 0.00 N ATOM 144 CA LYS A 12 -1.535 -2.199 -1.587 1.00 0.00 C ATOM 145 C LYS A 12 -2.186 -0.831 -1.410 1.00 0.00 C ATOM 146 O LYS A 12 -3.361 -0.734 -1.057 1.00 0.00 O ATOM 147 CB LYS A 12 -1.849 -2.753 -2.978 1.00 0.00 C ATOM 148 CG LYS A 12 -1.462 -1.816 -4.110 1.00 0.00 C ATOM 149 CD LYS A 12 -0.604 -2.519 -5.148 1.00 0.00 C ATOM 150 CE LYS A 12 0.796 -1.931 -5.205 1.00 0.00 C ATOM 151 NZ LYS A 12 0.973 -1.027 -6.374 1.00 0.00 N ATOM 0 H LYS A 12 -2.937 -3.475 -0.694 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.456 -2.082 -1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.327 -3.701 -3.108 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.916 -2.965 -3.043 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.362 -1.426 -4.585 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.919 -0.961 -3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.544 -3.582 -4.913 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.075 -2.436 -6.128 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.995 -1.379 -4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.527 -2.738 -5.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.941 -0.647 -6.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.808 -1.559 -7.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.293 -0.242 -6.312 1.00 0.00 H new ATOM 165 N ARG A 13 -1.413 0.222 -1.657 1.00 0.00 N ATOM 166 CA ARG A 13 -1.913 1.585 -1.526 1.00 0.00 C ATOM 167 C ARG A 13 -2.886 1.916 -2.652 1.00 0.00 C ATOM 168 O ARG A 13 -2.609 1.658 -3.824 1.00 0.00 O ATOM 169 CB ARG A 13 -0.747 2.580 -1.527 1.00 0.00 C ATOM 170 CG ARG A 13 -1.178 4.031 -1.684 1.00 0.00 C ATOM 171 CD ARG A 13 -1.403 4.694 -0.336 1.00 0.00 C ATOM 172 NE ARG A 13 -1.120 6.127 -0.377 1.00 0.00 N ATOM 173 CZ ARG A 13 -1.934 7.055 0.116 1.00 0.00 C ATOM 174 NH1 ARG A 13 -3.081 6.704 0.683 1.00 0.00 N ATOM 175 NH2 ARG A 13 -1.603 8.337 0.041 1.00 0.00 N ATOM 0 H ARG A 13 -0.438 0.157 -1.949 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.445 1.664 -0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.191 2.475 -0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.064 2.324 -2.337 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.416 4.580 -2.238 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.095 4.078 -2.271 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.435 4.537 -0.023 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.767 4.220 0.412 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.248 6.433 -0.809 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.341 5.719 0.742 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.703 7.419 1.060 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.723 8.612 -0.395 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.228 9.048 0.420 1.00 0.00 H new ATOM 189 N THR A 14 -4.028 2.490 -2.288 1.00 0.00 N ATOM 190 CA THR A 14 -5.044 2.860 -3.264 1.00 0.00 C ATOM 191 C THR A 14 -4.988 4.352 -3.571 1.00 0.00 C ATOM 192 O THR A 14 -4.974 5.181 -2.662 1.00 0.00 O ATOM 193 CB THR A 14 -6.458 2.505 -2.768 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.882 3.449 -1.778 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.491 1.104 -2.179 1.00 0.00 C ATOM 0 H THR A 14 -4.272 2.709 -1.322 1.00 0.00 H new ATOM 0 HA THR A 14 -4.833 2.293 -4.171 1.00 0.00 H new ATOM 0 HB THR A 14 -7.135 2.541 -3.621 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.769 3.199 -1.446 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.500 0.877 -1.836 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.196 0.382 -2.940 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.800 1.047 -1.338 1.00 0.00 H new ATOM 203 N ALA A 15 -4.956 4.687 -4.856 1.00 0.00 N ATOM 204 CA ALA A 15 -4.903 6.080 -5.280 1.00 0.00 C ATOM 205 C ALA A 15 -6.261 6.759 -5.129 1.00 0.00 C ATOM 206 O ALA A 15 -6.500 7.821 -5.705 1.00 0.00 O ATOM 207 CB ALA A 15 -4.423 6.173 -6.721 1.00 0.00 C ATOM 0 H ALA A 15 -4.966 4.013 -5.621 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.195 6.601 -4.635 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.388 7.219 -7.026 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.427 5.738 -6.802 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.110 5.629 -7.369 1.00 0.00 H new ATOM 213 N ASP A 16 -7.149 6.142 -4.352 1.00 0.00 N ATOM 214 CA ASP A 16 -8.481 6.696 -4.134 1.00 0.00 C ATOM 215 C ASP A 16 -8.954 6.458 -2.702 1.00 0.00 C ATOM 216 O ASP A 16 -10.093 6.774 -2.357 1.00 0.00 O ATOM 217 CB ASP A 16 -9.477 6.082 -5.119 1.00 0.00 C ATOM 218 CG ASP A 16 -10.458 7.104 -5.661 1.00 0.00 C ATOM 219 OD1 ASP A 16 -10.020 8.012 -6.399 1.00 0.00 O ATOM 220 OD2 ASP A 16 -11.661 6.998 -5.347 1.00 0.00 O ATOM 0 H ASP A 16 -6.971 5.263 -3.866 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.426 7.772 -4.300 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -8.932 5.630 -5.948 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.027 5.281 -4.624 1.00 0.00 H new ATOM 225 N GLY A 17 -8.078 5.900 -1.872 1.00 0.00 N ATOM 226 CA GLY A 17 -8.438 5.634 -0.490 1.00 0.00 C ATOM 227 C GLY A 17 -7.236 5.586 0.432 1.00 0.00 C ATOM 228 O GLY A 17 -6.721 6.625 0.845 1.00 0.00 O ATOM 0 H GLY A 17 -7.129 5.628 -2.130 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.125 6.406 -0.143 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.971 4.685 -0.434 1.00 0.00 H new ATOM 232 N ARG A 18 -6.794 4.377 0.761 1.00 0.00 N ATOM 233 CA ARG A 18 -5.651 4.196 1.649 1.00 0.00 C ATOM 234 C ARG A 18 -5.044 2.804 1.485 1.00 0.00 C ATOM 235 O ARG A 18 -5.168 2.185 0.428 1.00 0.00 O ATOM 236 CB ARG A 18 -6.077 4.423 3.101 1.00 0.00 C ATOM 237 CG ARG A 18 -7.248 3.554 3.535 1.00 0.00 C ATOM 238 CD ARG A 18 -7.551 3.728 5.015 1.00 0.00 C ATOM 239 NE ARG A 18 -7.585 2.450 5.721 1.00 0.00 N ATOM 240 CZ ARG A 18 -8.498 2.134 6.635 1.00 0.00 C ATOM 241 NH1 ARG A 18 -9.449 3.002 6.957 1.00 0.00 N ATOM 242 NH2 ARG A 18 -8.461 0.950 7.229 1.00 0.00 N ATOM 0 H ARG A 18 -7.210 3.508 0.426 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.889 4.928 1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.227 4.226 3.755 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.345 5.471 3.233 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.130 3.811 2.949 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.022 2.508 3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.796 4.371 5.466 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.510 4.232 5.132 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.867 1.760 5.500 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.481 3.915 6.503 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.148 2.756 7.658 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.732 0.280 6.985 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.162 0.709 7.930 1.00 0.00 H new ATOM 256 N CYS A 19 -4.386 2.318 2.536 1.00 0.00 N ATOM 257 CA CYS A 19 -3.759 1.000 2.503 1.00 0.00 C ATOM 258 C CYS A 19 -4.792 -0.100 2.726 1.00 0.00 C ATOM 259 O CYS A 19 -5.257 -0.311 3.846 1.00 0.00 O ATOM 260 CB CYS A 19 -2.663 0.907 3.567 1.00 0.00 C ATOM 261 SG CYS A 19 -1.202 1.942 3.229 1.00 0.00 S ATOM 0 H CYS A 19 -4.274 2.817 3.419 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.314 0.862 1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.083 1.195 4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.345 -0.132 3.655 1.00 0.00 H new ATOM 266 N LYS A 20 -5.148 -0.798 1.652 1.00 0.00 N ATOM 267 CA LYS A 20 -6.127 -1.878 1.729 1.00 0.00 C ATOM 268 C LYS A 20 -5.584 -3.152 1.082 1.00 0.00 C ATOM 269 O LYS A 20 -4.697 -3.089 0.232 1.00 0.00 O ATOM 270 CB LYS A 20 -7.432 -1.459 1.044 1.00 0.00 C ATOM 271 CG LYS A 20 -7.871 -0.043 1.383 1.00 0.00 C ATOM 272 CD LYS A 20 -8.877 -0.029 2.523 1.00 0.00 C ATOM 273 CE LYS A 20 -9.939 1.039 2.314 1.00 0.00 C ATOM 274 NZ LYS A 20 -10.711 0.816 1.061 1.00 0.00 N ATOM 0 H LYS A 20 -4.773 -0.635 0.717 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.326 -2.083 2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.309 -1.543 -0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.222 -2.154 1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.001 0.553 1.657 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.312 0.423 0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.353 -1.006 2.602 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.359 0.151 3.465 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.621 1.044 3.164 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.465 2.020 2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.681 1.169 1.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.254 1.324 0.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.738 -0.201 0.846 1.00 0.00 H new ATOM 288 N PRO A 21 -6.109 -4.328 1.480 1.00 0.00 N ATOM 289 CA PRO A 21 -5.667 -5.617 0.932 1.00 0.00 C ATOM 290 C PRO A 21 -5.676 -5.634 -0.593 1.00 0.00 C ATOM 291 O PRO A 21 -6.711 -5.879 -1.214 1.00 0.00 O ATOM 292 CB PRO A 21 -6.693 -6.608 1.483 1.00 0.00 C ATOM 293 CG PRO A 21 -7.192 -5.979 2.737 1.00 0.00 C ATOM 294 CD PRO A 21 -7.170 -4.495 2.493 1.00 0.00 C ATOM 0 HA PRO A 21 -4.639 -5.847 1.212 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.504 -6.774 0.774 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.239 -7.579 1.681 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.200 -6.321 2.971 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.561 -6.245 3.585 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.132 -4.134 2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.945 -3.942 3.405 1.00 0.00 H new ATOM 302 N THR A 22 -4.515 -5.373 -1.188 1.00 0.00 N ATOM 303 CA THR A 22 -4.378 -5.356 -2.640 1.00 0.00 C ATOM 304 C THR A 22 -5.411 -4.432 -3.278 1.00 0.00 C ATOM 305 O THR A 22 -6.375 -4.891 -3.892 1.00 0.00 O ATOM 306 CB THR A 22 -4.522 -6.768 -3.240 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.524 -7.749 -2.196 1.00 0.00 O ATOM 308 CG2 THR A 22 -3.388 -7.060 -4.211 1.00 0.00 C ATOM 0 H THR A 22 -3.652 -5.170 -0.683 1.00 0.00 H new ATOM 0 HA THR A 22 -3.377 -4.983 -2.858 1.00 0.00 H new ATOM 0 HB THR A 22 -5.467 -6.813 -3.781 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.617 -8.643 -2.587 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.510 -8.062 -4.622 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.406 -6.331 -5.021 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.435 -6.997 -3.687 1.00 0.00 H new ATOM 316 N PHE A 23 -5.200 -3.127 -3.126 1.00 0.00 N ATOM 317 CA PHE A 23 -6.107 -2.128 -3.685 1.00 0.00 C ATOM 318 C PHE A 23 -7.533 -2.341 -3.180 1.00 0.00 C ATOM 319 O PHE A 23 -8.340 -2.941 -3.920 1.00 0.00 O ATOM 320 CB PHE A 23 -6.078 -2.178 -5.213 1.00 0.00 C ATOM 321 CG PHE A 23 -5.759 -0.857 -5.849 1.00 0.00 C ATOM 322 CD1 PHE A 23 -6.733 0.120 -5.977 1.00 0.00 C ATOM 323 CD2 PHE A 23 -4.482 -0.590 -6.319 1.00 0.00 C ATOM 324 CE1 PHE A 23 -6.441 1.338 -6.561 1.00 0.00 C ATOM 325 CE2 PHE A 23 -4.184 0.626 -6.904 1.00 0.00 C ATOM 326 CZ PHE A 23 -5.166 1.590 -7.026 1.00 0.00 C ATOM 327 OXT PHE A 23 -7.829 -1.906 -2.048 1.00 0.00 O ATOM 0 H PHE A 23 -4.406 -2.736 -2.619 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.770 -1.145 -3.357 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.339 -2.913 -5.531 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -7.046 -2.523 -5.576 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.733 -0.073 -5.616 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.711 -1.341 -6.227 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.209 2.092 -6.653 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.185 0.822 -7.265 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.936 2.540 -7.485 1.00 0.00 H new