USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=5 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= 0.0732 USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= -0.0592 (180deg=-0.431) USER MOD Single : A 14 THR OG1 : rot -69:sc= 0.0453 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0921 (180deg=-0.488) USER MOD Single : A 22 THR OG1 : rot 61:sc= -0.224 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 7 1.758 0.346 3.981 1.00 0.00 N ATOM 83 CA CYS A 7 0.863 -0.796 3.837 1.00 0.00 C ATOM 84 C CYS A 7 1.631 -2.109 3.971 1.00 0.00 C ATOM 85 O CYS A 7 2.831 -2.170 3.701 1.00 0.00 O ATOM 86 CB CYS A 7 0.146 -0.747 2.487 1.00 0.00 C ATOM 87 SG CYS A 7 -0.046 0.932 1.803 1.00 0.00 S ATOM 0 HA CYS A 7 0.121 -0.745 4.634 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.699 -1.357 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.840 -1.198 2.596 1.00 0.00 H new ATOM 92 N ALA A 8 0.928 -3.158 4.391 1.00 0.00 N ATOM 93 CA ALA A 8 1.539 -4.472 4.564 1.00 0.00 C ATOM 94 C ALA A 8 1.873 -5.108 3.221 1.00 0.00 C ATOM 95 O ALA A 8 1.588 -4.541 2.166 1.00 0.00 O ATOM 96 CB ALA A 8 0.614 -5.379 5.360 1.00 0.00 C ATOM 0 H ALA A 8 -0.066 -3.123 4.618 1.00 0.00 H new ATOM 0 HA ALA A 8 2.471 -4.341 5.114 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.080 -6.357 5.483 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.429 -4.940 6.340 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.331 -5.492 4.828 1.00 0.00 H new ATOM 102 N THR A 9 2.478 -6.289 3.271 1.00 0.00 N ATOM 103 CA THR A 9 2.854 -7.013 2.062 1.00 0.00 C ATOM 104 C THR A 9 1.652 -7.203 1.144 1.00 0.00 C ATOM 105 O THR A 9 1.688 -6.831 -0.028 1.00 0.00 O ATOM 106 CB THR A 9 3.453 -8.391 2.397 1.00 0.00 C ATOM 107 OG1 THR A 9 3.968 -8.391 3.733 1.00 0.00 O ATOM 108 CG2 THR A 9 4.563 -8.749 1.419 1.00 0.00 C ATOM 0 H THR A 9 2.719 -6.767 4.139 1.00 0.00 H new ATOM 0 HA THR A 9 3.608 -6.413 1.552 1.00 0.00 H new ATOM 0 HB THR A 9 2.662 -9.137 2.315 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.345 -9.272 3.938 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.972 -9.727 1.675 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.161 -8.777 0.406 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.353 -8.000 1.475 1.00 0.00 H new ATOM 116 N GLY A 10 0.586 -7.782 1.689 1.00 0.00 N ATOM 117 CA GLY A 10 -0.616 -8.006 0.909 1.00 0.00 C ATOM 118 C GLY A 10 -1.499 -6.776 0.850 1.00 0.00 C ATOM 119 O GLY A 10 -2.628 -6.835 0.364 1.00 0.00 O ATOM 0 H GLY A 10 0.534 -8.100 2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.340 -8.302 -0.103 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.178 -8.834 1.341 1.00 0.00 H new ATOM 123 N PHE A 11 -0.980 -5.658 1.351 1.00 0.00 N ATOM 124 CA PHE A 11 -1.722 -4.401 1.361 1.00 0.00 C ATOM 125 C PHE A 11 -1.094 -3.390 0.407 1.00 0.00 C ATOM 126 O PHE A 11 0.104 -3.115 0.480 1.00 0.00 O ATOM 127 CB PHE A 11 -1.758 -3.820 2.776 1.00 0.00 C ATOM 128 CG PHE A 11 -2.945 -4.263 3.586 1.00 0.00 C ATOM 129 CD1 PHE A 11 -3.196 -5.609 3.799 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.807 -3.329 4.138 1.00 0.00 C ATOM 131 CE1 PHE A 11 -4.284 -6.016 4.546 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.899 -3.730 4.885 1.00 0.00 C ATOM 133 CZ PHE A 11 -5.137 -5.075 5.089 1.00 0.00 C ATOM 0 H PHE A 11 -0.046 -5.597 1.756 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.740 -4.607 1.029 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.846 -4.107 3.299 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.760 -2.732 2.712 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.533 -6.349 3.376 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.624 -2.276 3.983 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.468 -7.068 4.705 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.565 -2.993 5.308 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.989 -5.391 5.672 1.00 0.00 H new ATOM 143 N LYS A 12 -1.910 -2.835 -0.484 1.00 0.00 N ATOM 144 CA LYS A 12 -1.432 -1.851 -1.447 1.00 0.00 C ATOM 145 C LYS A 12 -2.164 -0.523 -1.273 1.00 0.00 C ATOM 146 O LYS A 12 -3.360 -0.497 -0.981 1.00 0.00 O ATOM 147 CB LYS A 12 -1.620 -2.369 -2.873 1.00 0.00 C ATOM 148 CG LYS A 12 -0.761 -1.648 -3.900 1.00 0.00 C ATOM 149 CD LYS A 12 -0.741 -2.387 -5.227 1.00 0.00 C ATOM 150 CE LYS A 12 0.648 -2.911 -5.552 1.00 0.00 C ATOM 151 NZ LYS A 12 1.642 -1.808 -5.673 1.00 0.00 N ATOM 0 H LYS A 12 -2.904 -3.050 -0.558 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.370 -1.687 -1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.385 -3.433 -2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.669 -2.267 -3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.143 -0.638 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.256 -1.551 -3.521 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.446 -3.218 -5.192 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.074 -1.719 -6.022 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.967 -3.603 -4.773 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.615 -3.474 -6.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.411 -2.102 -6.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.177 -0.962 -6.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.033 -1.589 -4.735 1.00 0.00 H new ATOM 165 N ARG A 13 -1.438 0.576 -1.450 1.00 0.00 N ATOM 166 CA ARG A 13 -2.020 1.907 -1.309 1.00 0.00 C ATOM 167 C ARG A 13 -2.917 2.240 -2.497 1.00 0.00 C ATOM 168 O ARG A 13 -2.459 2.294 -3.639 1.00 0.00 O ATOM 169 CB ARG A 13 -0.916 2.960 -1.173 1.00 0.00 C ATOM 170 CG ARG A 13 -1.439 4.367 -0.928 1.00 0.00 C ATOM 171 CD ARG A 13 -2.035 4.510 0.463 1.00 0.00 C ATOM 172 NE ARG A 13 -1.013 4.772 1.475 1.00 0.00 N ATOM 173 CZ ARG A 13 -0.634 5.993 1.842 1.00 0.00 C ATOM 174 NH1 ARG A 13 -1.185 7.060 1.281 1.00 0.00 N ATOM 175 NH2 ARG A 13 0.299 6.146 2.771 1.00 0.00 N ATOM 0 H ARG A 13 -0.447 0.572 -1.691 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.630 1.914 -0.406 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.257 2.679 -0.351 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.312 2.959 -2.080 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.627 5.084 -1.052 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.195 4.610 -1.675 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.762 5.322 0.464 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.575 3.599 0.721 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.565 3.974 1.925 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.903 6.947 0.565 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.892 7.995 1.565 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.726 5.327 3.204 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.590 7.082 3.052 1.00 0.00 H new ATOM 189 N THR A 14 -4.197 2.466 -2.217 1.00 0.00 N ATOM 190 CA THR A 14 -5.164 2.796 -3.257 1.00 0.00 C ATOM 191 C THR A 14 -5.069 4.265 -3.644 1.00 0.00 C ATOM 192 O THR A 14 -4.983 5.140 -2.783 1.00 0.00 O ATOM 193 CB THR A 14 -6.603 2.490 -2.805 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.838 3.044 -1.505 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.855 0.992 -2.772 1.00 0.00 C ATOM 0 H THR A 14 -4.589 2.426 -1.276 1.00 0.00 H new ATOM 0 HA THR A 14 -4.924 2.176 -4.121 1.00 0.00 H new ATOM 0 HB THR A 14 -7.287 2.942 -3.523 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.312 2.552 -0.840 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.879 0.802 -2.450 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.705 0.576 -3.768 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.162 0.522 -2.074 1.00 0.00 H new ATOM 203 N ALA A 15 -5.089 4.530 -4.946 1.00 0.00 N ATOM 204 CA ALA A 15 -5.005 5.894 -5.453 1.00 0.00 C ATOM 205 C ALA A 15 -6.310 6.653 -5.228 1.00 0.00 C ATOM 206 O ALA A 15 -6.519 7.725 -5.795 1.00 0.00 O ATOM 207 CB ALA A 15 -4.650 5.883 -6.931 1.00 0.00 C ATOM 0 H ALA A 15 -5.163 3.816 -5.671 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.219 6.410 -4.901 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.590 6.907 -7.298 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.688 5.391 -7.070 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.417 5.343 -7.486 1.00 0.00 H new ATOM 213 N ASP A 16 -7.187 6.092 -4.399 1.00 0.00 N ATOM 214 CA ASP A 16 -8.469 6.722 -4.108 1.00 0.00 C ATOM 215 C ASP A 16 -8.865 6.521 -2.649 1.00 0.00 C ATOM 216 O ASP A 16 -9.906 7.012 -2.208 1.00 0.00 O ATOM 217 CB ASP A 16 -9.558 6.158 -5.024 1.00 0.00 C ATOM 218 CG ASP A 16 -10.035 7.169 -6.048 1.00 0.00 C ATOM 219 OD1 ASP A 16 -9.283 8.124 -6.336 1.00 0.00 O ATOM 220 OD2 ASP A 16 -11.162 7.008 -6.562 1.00 0.00 O ATOM 0 H ASP A 16 -7.033 5.205 -3.919 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.364 7.792 -4.290 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.175 5.277 -5.539 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.404 5.831 -4.419 1.00 0.00 H new ATOM 225 N GLY A 17 -8.037 5.797 -1.902 1.00 0.00 N ATOM 226 CA GLY A 17 -8.334 5.549 -0.502 1.00 0.00 C ATOM 227 C GLY A 17 -7.094 5.495 0.369 1.00 0.00 C ATOM 228 O GLY A 17 -6.448 6.516 0.605 1.00 0.00 O ATOM 0 H GLY A 17 -7.170 5.379 -2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.996 6.332 -0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.875 4.607 -0.413 1.00 0.00 H new ATOM 232 N ARG A 18 -6.766 4.300 0.850 1.00 0.00 N ATOM 233 CA ARG A 18 -5.600 4.108 1.706 1.00 0.00 C ATOM 234 C ARG A 18 -5.013 2.710 1.514 1.00 0.00 C ATOM 235 O ARG A 18 -5.190 2.096 0.462 1.00 0.00 O ATOM 236 CB ARG A 18 -5.986 4.320 3.172 1.00 0.00 C ATOM 237 CG ARG A 18 -5.630 5.701 3.700 1.00 0.00 C ATOM 238 CD ARG A 18 -5.998 5.845 5.169 1.00 0.00 C ATOM 239 NE ARG A 18 -7.308 5.273 5.463 1.00 0.00 N ATOM 240 CZ ARG A 18 -8.459 5.865 5.157 1.00 0.00 C ATOM 241 NH1 ARG A 18 -8.462 7.043 4.546 1.00 0.00 N ATOM 242 NH2 ARG A 18 -9.609 5.278 5.459 1.00 0.00 N ATOM 0 H ARG A 18 -7.293 3.447 0.661 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.842 4.840 1.427 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.059 4.163 3.283 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.488 3.567 3.783 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.562 5.877 3.572 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.150 6.461 3.117 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.242 5.354 5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.994 6.900 5.442 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.343 4.367 5.930 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.580 7.497 4.310 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.347 7.494 4.313 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.612 4.371 5.927 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.491 5.733 5.224 1.00 0.00 H new ATOM 256 N CYS A 19 -4.317 2.210 2.530 1.00 0.00 N ATOM 257 CA CYS A 19 -3.709 0.885 2.458 1.00 0.00 C ATOM 258 C CYS A 19 -4.747 -0.206 2.704 1.00 0.00 C ATOM 259 O CYS A 19 -5.131 -0.467 3.844 1.00 0.00 O ATOM 260 CB CYS A 19 -2.575 0.762 3.478 1.00 0.00 C ATOM 261 SG CYS A 19 -1.180 1.897 3.184 1.00 0.00 S ATOM 0 H CYS A 19 -4.160 2.700 3.411 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.302 0.756 1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.976 0.947 4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.203 -0.263 3.470 1.00 0.00 H new ATOM 266 N LYS A 20 -5.192 -0.843 1.625 1.00 0.00 N ATOM 267 CA LYS A 20 -6.182 -1.909 1.714 1.00 0.00 C ATOM 268 C LYS A 20 -5.651 -3.186 1.063 1.00 0.00 C ATOM 269 O LYS A 20 -4.723 -3.132 0.256 1.00 0.00 O ATOM 270 CB LYS A 20 -7.486 -1.476 1.042 1.00 0.00 C ATOM 271 CG LYS A 20 -8.450 -0.775 1.985 1.00 0.00 C ATOM 272 CD LYS A 20 -9.183 0.362 1.292 1.00 0.00 C ATOM 273 CE LYS A 20 -10.125 1.081 2.243 1.00 0.00 C ATOM 274 NZ LYS A 20 -10.857 0.129 3.125 1.00 0.00 N ATOM 0 H LYS A 20 -4.881 -0.638 0.676 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.380 -2.112 2.766 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.254 -0.810 0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.976 -2.353 0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.173 -1.495 2.368 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.902 -0.386 2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.459 1.071 0.890 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.748 -0.030 0.446 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.557 1.781 2.856 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.842 1.669 1.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.679 0.607 3.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.180 -0.685 2.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.224 -0.201 3.881 1.00 0.00 H new ATOM 288 N PRO A 21 -6.228 -4.356 1.407 1.00 0.00 N ATOM 289 CA PRO A 21 -5.797 -5.644 0.848 1.00 0.00 C ATOM 290 C PRO A 21 -5.657 -5.607 -0.671 1.00 0.00 C ATOM 291 O PRO A 21 -6.637 -5.773 -1.399 1.00 0.00 O ATOM 292 CB PRO A 21 -6.919 -6.596 1.261 1.00 0.00 C ATOM 293 CG PRO A 21 -7.460 -6.010 2.519 1.00 0.00 C ATOM 294 CD PRO A 21 -7.338 -4.518 2.369 1.00 0.00 C ATOM 0 HA PRO A 21 -4.812 -5.937 1.211 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.688 -6.662 0.491 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.543 -7.606 1.423 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.499 -6.303 2.670 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.900 -6.362 3.385 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.261 -4.076 1.994 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.117 -4.036 3.321 1.00 0.00 H new ATOM 302 N THR A 22 -4.427 -5.389 -1.138 1.00 0.00 N ATOM 303 CA THR A 22 -4.136 -5.327 -2.569 1.00 0.00 C ATOM 304 C THR A 22 -5.130 -4.430 -3.301 1.00 0.00 C ATOM 305 O THR A 22 -6.099 -4.913 -3.890 1.00 0.00 O ATOM 306 CB THR A 22 -4.145 -6.725 -3.216 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.904 -7.640 -2.415 1.00 0.00 O ATOM 308 CG2 THR A 22 -2.727 -7.252 -3.383 1.00 0.00 C ATOM 0 H THR A 22 -3.612 -5.252 -0.540 1.00 0.00 H new ATOM 0 HA THR A 22 -3.136 -4.904 -2.662 1.00 0.00 H new ATOM 0 HB THR A 22 -4.607 -6.638 -4.199 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.831 -7.329 -2.353 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.758 -8.240 -3.842 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.159 -6.574 -4.020 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.247 -7.320 -2.407 1.00 0.00 H new ATOM 316 N PHE A 23 -4.883 -3.123 -3.259 1.00 0.00 N ATOM 317 CA PHE A 23 -5.753 -2.153 -3.917 1.00 0.00 C ATOM 318 C PHE A 23 -7.181 -2.253 -3.387 1.00 0.00 C ATOM 319 O PHE A 23 -8.102 -1.756 -4.069 1.00 0.00 O ATOM 320 CB PHE A 23 -5.743 -2.371 -5.431 1.00 0.00 C ATOM 321 CG PHE A 23 -5.523 -1.111 -6.221 1.00 0.00 C ATOM 322 CD1 PHE A 23 -6.462 -0.092 -6.201 1.00 0.00 C ATOM 323 CD2 PHE A 23 -4.380 -0.948 -6.986 1.00 0.00 C ATOM 324 CE1 PHE A 23 -6.264 1.066 -6.927 1.00 0.00 C ATOM 325 CE2 PHE A 23 -4.176 0.208 -7.715 1.00 0.00 C ATOM 326 CZ PHE A 23 -5.119 1.217 -7.686 1.00 0.00 C ATOM 327 OXT PHE A 23 -7.367 -2.826 -2.292 1.00 0.00 O ATOM 0 H PHE A 23 -4.085 -2.711 -2.775 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.372 -1.155 -3.698 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.960 -3.087 -5.681 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.691 -2.817 -5.731 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.359 -0.205 -5.611 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.639 -1.734 -7.013 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.003 1.853 -6.902 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.280 0.323 -8.307 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.962 2.121 -8.255 1.00 0.00 H new