USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=3 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= 0.152 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -78:sc= 0.452 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 42:sc= 0.291 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 7 1.812 0.176 3.171 1.00 0.00 N ATOM 83 CA CYS A 7 0.889 -0.910 3.463 1.00 0.00 C ATOM 84 C CYS A 7 1.642 -2.224 3.647 1.00 0.00 C ATOM 85 O CYS A 7 2.784 -2.362 3.208 1.00 0.00 O ATOM 86 CB CYS A 7 -0.129 -1.039 2.333 1.00 0.00 C ATOM 87 SG CYS A 7 -0.678 0.552 1.633 1.00 0.00 S ATOM 0 HA CYS A 7 0.367 -0.684 4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.305 -1.643 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.000 -1.579 2.704 1.00 0.00 H new ATOM 92 N ALA A 8 0.998 -3.184 4.303 1.00 0.00 N ATOM 93 CA ALA A 8 1.606 -4.488 4.551 1.00 0.00 C ATOM 94 C ALA A 8 1.899 -5.222 3.247 1.00 0.00 C ATOM 95 O ALA A 8 1.610 -4.721 2.161 1.00 0.00 O ATOM 96 CB ALA A 8 0.703 -5.331 5.440 1.00 0.00 C ATOM 0 H ALA A 8 0.053 -3.084 4.673 1.00 0.00 H new ATOM 0 HA ALA A 8 2.554 -4.323 5.062 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.169 -6.301 5.617 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.552 -4.822 6.392 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.259 -5.475 4.949 1.00 0.00 H new ATOM 102 N THR A 9 2.478 -6.413 3.369 1.00 0.00 N ATOM 103 CA THR A 9 2.818 -7.230 2.207 1.00 0.00 C ATOM 104 C THR A 9 1.627 -7.374 1.267 1.00 0.00 C ATOM 105 O THR A 9 1.676 -6.934 0.118 1.00 0.00 O ATOM 106 CB THR A 9 3.298 -8.631 2.628 1.00 0.00 C ATOM 107 OG1 THR A 9 3.214 -8.773 4.050 1.00 0.00 O ATOM 108 CG2 THR A 9 4.731 -8.872 2.175 1.00 0.00 C ATOM 0 H THR A 9 2.723 -6.836 4.264 1.00 0.00 H new ATOM 0 HA THR A 9 3.627 -6.718 1.686 1.00 0.00 H new ATOM 0 HB THR A 9 2.653 -9.368 2.151 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.520 -9.668 4.308 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.048 -9.868 2.484 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.787 -8.794 1.089 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.386 -8.127 2.627 1.00 0.00 H new ATOM 116 N GLY A 10 0.556 -7.987 1.764 1.00 0.00 N ATOM 117 CA GLY A 10 -0.635 -8.172 0.955 1.00 0.00 C ATOM 118 C GLY A 10 -1.509 -6.934 0.931 1.00 0.00 C ATOM 119 O GLY A 10 -2.684 -6.999 0.566 1.00 0.00 O ATOM 0 H GLY A 10 0.492 -8.358 2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.344 -8.429 -0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.209 -9.013 1.344 1.00 0.00 H new ATOM 123 N PHE A 11 -0.931 -5.803 1.324 1.00 0.00 N ATOM 124 CA PHE A 11 -1.656 -4.540 1.352 1.00 0.00 C ATOM 125 C PHE A 11 -1.026 -3.527 0.400 1.00 0.00 C ATOM 126 O PHE A 11 0.188 -3.324 0.406 1.00 0.00 O ATOM 127 CB PHE A 11 -1.681 -3.978 2.775 1.00 0.00 C ATOM 128 CG PHE A 11 -2.684 -4.651 3.670 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.483 -5.950 4.107 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.829 -3.982 4.075 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.404 -6.570 4.931 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.753 -4.597 4.898 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.540 -5.892 5.327 1.00 0.00 C ATOM 0 H PHE A 11 0.040 -5.737 1.628 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.678 -4.727 1.024 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.689 -4.080 3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.903 -2.912 2.732 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.596 -6.485 3.800 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.001 -2.969 3.743 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.235 -7.583 5.265 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.641 -4.065 5.205 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.261 -6.374 5.971 1.00 0.00 H new ATOM 143 N LYS A 12 -1.862 -2.894 -0.417 1.00 0.00 N ATOM 144 CA LYS A 12 -1.395 -1.898 -1.375 1.00 0.00 C ATOM 145 C LYS A 12 -2.134 -0.578 -1.178 1.00 0.00 C ATOM 146 O LYS A 12 -3.318 -0.565 -0.839 1.00 0.00 O ATOM 147 CB LYS A 12 -1.592 -2.402 -2.808 1.00 0.00 C ATOM 148 CG LYS A 12 -1.273 -1.361 -3.870 1.00 0.00 C ATOM 149 CD LYS A 12 -0.550 -1.976 -5.058 1.00 0.00 C ATOM 150 CE LYS A 12 0.372 -0.968 -5.728 1.00 0.00 C ATOM 151 NZ LYS A 12 0.742 -1.385 -7.108 1.00 0.00 N ATOM 0 H LYS A 12 -2.869 -3.054 -0.435 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.331 -1.731 -1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.960 -3.276 -2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.625 -2.729 -2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.196 -0.891 -4.209 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.656 -0.574 -3.435 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.030 -2.838 -4.727 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.280 -2.341 -5.781 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.118 0.005 -5.762 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.276 -0.849 -5.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.371 -0.672 -7.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.232 -2.302 -7.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.118 -1.474 -7.686 1.00 0.00 H new ATOM 165 N ARG A 13 -1.431 0.530 -1.391 1.00 0.00 N ATOM 166 CA ARG A 13 -2.025 1.853 -1.234 1.00 0.00 C ATOM 167 C ARG A 13 -2.912 2.195 -2.425 1.00 0.00 C ATOM 168 O ARG A 13 -2.459 2.200 -3.569 1.00 0.00 O ATOM 169 CB ARG A 13 -0.931 2.910 -1.075 1.00 0.00 C ATOM 170 CG ARG A 13 -1.376 4.134 -0.291 1.00 0.00 C ATOM 171 CD ARG A 13 -1.821 5.257 -1.213 1.00 0.00 C ATOM 172 NE ARG A 13 -0.995 6.452 -1.061 1.00 0.00 N ATOM 173 CZ ARG A 13 -1.377 7.668 -1.440 1.00 0.00 C ATOM 174 NH1 ARG A 13 -2.569 7.849 -1.993 1.00 0.00 N ATOM 175 NH2 ARG A 13 -0.568 8.703 -1.265 1.00 0.00 N ATOM 0 H ARG A 13 -0.451 0.538 -1.672 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.643 1.843 -0.336 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.073 2.461 -0.575 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.595 3.224 -2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.195 3.862 0.375 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.556 4.482 0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.777 4.915 -2.247 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.861 5.507 -1.004 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.072 6.348 -0.640 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.194 7.055 -2.128 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.860 8.783 -2.283 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.349 8.567 -0.839 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.862 9.635 -1.556 1.00 0.00 H new ATOM 189 N THR A 14 -4.181 2.483 -2.147 1.00 0.00 N ATOM 190 CA THR A 14 -5.134 2.829 -3.195 1.00 0.00 C ATOM 191 C THR A 14 -5.044 4.309 -3.546 1.00 0.00 C ATOM 192 O THR A 14 -5.026 5.168 -2.663 1.00 0.00 O ATOM 193 CB THR A 14 -6.580 2.501 -2.777 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.837 3.003 -1.460 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.825 1.001 -2.806 1.00 0.00 C ATOM 0 H THR A 14 -4.572 2.483 -1.205 1.00 0.00 H new ATOM 0 HA THR A 14 -4.874 2.230 -4.068 1.00 0.00 H new ATOM 0 HB THR A 14 -7.255 2.979 -3.487 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.439 2.401 -0.797 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.853 0.794 -2.507 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.658 0.624 -3.815 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.140 0.507 -2.117 1.00 0.00 H new ATOM 203 N ALA A 15 -4.991 4.603 -4.841 1.00 0.00 N ATOM 204 CA ALA A 15 -4.904 5.981 -5.309 1.00 0.00 C ATOM 205 C ALA A 15 -6.248 6.693 -5.187 1.00 0.00 C ATOM 206 O ALA A 15 -6.455 7.753 -5.780 1.00 0.00 O ATOM 207 CB ALA A 15 -4.415 6.017 -6.749 1.00 0.00 C ATOM 0 H ALA A 15 -5.007 3.905 -5.585 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.188 6.507 -4.678 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.354 7.052 -7.087 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.429 5.557 -6.810 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.111 5.468 -7.383 1.00 0.00 H new ATOM 213 N ASP A 16 -7.158 6.107 -4.415 1.00 0.00 N ATOM 214 CA ASP A 16 -8.481 6.690 -4.216 1.00 0.00 C ATOM 215 C ASP A 16 -8.982 6.445 -2.797 1.00 0.00 C ATOM 216 O ASP A 16 -10.103 6.822 -2.452 1.00 0.00 O ATOM 217 CB ASP A 16 -9.471 6.111 -5.228 1.00 0.00 C ATOM 218 CG ASP A 16 -9.904 4.701 -4.874 1.00 0.00 C ATOM 219 OD1 ASP A 16 -9.028 3.877 -4.542 1.00 0.00 O ATOM 220 OD2 ASP A 16 -11.120 4.422 -4.929 1.00 0.00 O ATOM 0 H ASP A 16 -7.004 5.230 -3.917 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.402 7.766 -4.368 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.349 6.755 -5.282 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.015 6.110 -6.218 1.00 0.00 H new ATOM 225 N GLY A 17 -8.150 5.809 -1.976 1.00 0.00 N ATOM 226 CA GLY A 17 -8.536 5.527 -0.606 1.00 0.00 C ATOM 227 C GLY A 17 -7.357 5.533 0.349 1.00 0.00 C ATOM 228 O GLY A 17 -6.782 6.584 0.630 1.00 0.00 O ATOM 0 H GLY A 17 -7.218 5.485 -2.235 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.266 6.267 -0.279 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.027 4.555 -0.564 1.00 0.00 H new ATOM 232 N ARG A 18 -7.001 4.354 0.849 1.00 0.00 N ATOM 233 CA ARG A 18 -5.886 4.221 1.781 1.00 0.00 C ATOM 234 C ARG A 18 -5.208 2.860 1.621 1.00 0.00 C ATOM 235 O ARG A 18 -5.268 2.252 0.554 1.00 0.00 O ATOM 236 CB ARG A 18 -6.381 4.406 3.219 1.00 0.00 C ATOM 237 CG ARG A 18 -6.229 5.828 3.736 1.00 0.00 C ATOM 238 CD ARG A 18 -4.770 6.192 3.959 1.00 0.00 C ATOM 239 NE ARG A 18 -4.563 6.873 5.234 1.00 0.00 N ATOM 240 CZ ARG A 18 -3.583 7.745 5.457 1.00 0.00 C ATOM 241 NH1 ARG A 18 -2.724 8.044 4.492 1.00 0.00 N ATOM 242 NH2 ARG A 18 -3.463 8.319 6.647 1.00 0.00 N ATOM 0 H ARG A 18 -7.469 3.476 0.624 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.152 4.995 1.558 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.431 4.119 3.273 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.832 3.729 3.874 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.673 6.524 3.024 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.778 5.936 4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.162 5.288 3.929 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.428 6.833 3.146 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.207 6.668 5.998 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.813 7.605 3.576 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.974 8.713 4.666 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.122 8.092 7.392 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.712 8.987 6.817 1.00 0.00 H new ATOM 256 N CYS A 19 -4.559 2.386 2.683 1.00 0.00 N ATOM 257 CA CYS A 19 -3.872 1.099 2.642 1.00 0.00 C ATOM 258 C CYS A 19 -4.862 -0.051 2.796 1.00 0.00 C ATOM 259 O CYS A 19 -5.263 -0.395 3.908 1.00 0.00 O ATOM 260 CB CYS A 19 -2.813 1.023 3.745 1.00 0.00 C ATOM 261 SG CYS A 19 -1.177 1.662 3.260 1.00 0.00 S ATOM 0 H CYS A 19 -4.495 2.872 3.578 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.383 1.010 1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.166 1.583 4.611 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.706 -0.015 4.059 1.00 0.00 H new ATOM 266 N LYS A 20 -5.250 -0.641 1.669 1.00 0.00 N ATOM 267 CA LYS A 20 -6.193 -1.753 1.670 1.00 0.00 C ATOM 268 C LYS A 20 -5.560 -2.998 1.049 1.00 0.00 C ATOM 269 O LYS A 20 -4.630 -2.891 0.251 1.00 0.00 O ATOM 270 CB LYS A 20 -7.460 -1.372 0.903 1.00 0.00 C ATOM 271 CG LYS A 20 -8.571 -0.838 1.792 1.00 0.00 C ATOM 272 CD LYS A 20 -9.875 -1.583 1.561 1.00 0.00 C ATOM 273 CE LYS A 20 -10.553 -1.941 2.873 1.00 0.00 C ATOM 274 NZ LYS A 20 -11.654 -0.995 3.205 1.00 0.00 N ATOM 0 H LYS A 20 -4.925 -0.366 0.742 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.457 -1.977 2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.210 -0.619 0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.825 -2.246 0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.278 -0.931 2.838 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.718 0.224 1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.545 -0.968 0.960 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.680 -2.492 0.991 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.951 -2.954 2.812 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.816 -1.936 3.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.091 -1.274 4.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.271 -0.032 3.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.370 -1.018 2.452 1.00 0.00 H new ATOM 288 N PRO A 21 -6.054 -4.198 1.409 1.00 0.00 N ATOM 289 CA PRO A 21 -5.525 -5.461 0.878 1.00 0.00 C ATOM 290 C PRO A 21 -5.441 -5.462 -0.645 1.00 0.00 C ATOM 291 O PRO A 21 -6.455 -5.612 -1.328 1.00 0.00 O ATOM 292 CB PRO A 21 -6.538 -6.500 1.359 1.00 0.00 C ATOM 293 CG PRO A 21 -7.134 -5.907 2.587 1.00 0.00 C ATOM 294 CD PRO A 21 -7.163 -4.420 2.357 1.00 0.00 C ATOM 0 HA PRO A 21 -4.507 -5.650 1.217 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.299 -6.691 0.602 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.056 -7.454 1.574 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.138 -6.295 2.760 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.541 -6.154 3.467 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.117 -4.096 1.942 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.015 -3.867 3.285 1.00 0.00 H new ATOM 302 N THR A 22 -4.226 -5.292 -1.165 1.00 0.00 N ATOM 303 CA THR A 22 -3.994 -5.270 -2.608 1.00 0.00 C ATOM 304 C THR A 22 -5.014 -4.388 -3.323 1.00 0.00 C ATOM 305 O THR A 22 -5.957 -4.886 -3.940 1.00 0.00 O ATOM 306 CB THR A 22 -4.042 -6.689 -3.210 1.00 0.00 C ATOM 307 OG1 THR A 22 -5.291 -7.316 -2.899 1.00 0.00 O ATOM 308 CG2 THR A 22 -2.897 -7.538 -2.680 1.00 0.00 C ATOM 0 H THR A 22 -3.383 -5.167 -0.604 1.00 0.00 H new ATOM 0 HA THR A 22 -2.997 -4.855 -2.757 1.00 0.00 H new ATOM 0 HB THR A 22 -3.942 -6.603 -4.292 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.018 -6.666 -3.002 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.950 -8.535 -3.118 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.947 -7.075 -2.947 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.972 -7.614 -1.595 1.00 0.00 H new ATOM 316 N PHE A 23 -4.819 -3.075 -3.232 1.00 0.00 N ATOM 317 CA PHE A 23 -5.721 -2.117 -3.866 1.00 0.00 C ATOM 318 C PHE A 23 -7.152 -2.308 -3.375 1.00 0.00 C ATOM 319 O PHE A 23 -8.082 -1.823 -4.055 1.00 0.00 O ATOM 320 CB PHE A 23 -5.665 -2.263 -5.389 1.00 0.00 C ATOM 321 CG PHE A 23 -5.884 -0.972 -6.124 1.00 0.00 C ATOM 322 CD1 PHE A 23 -4.916 0.018 -6.118 1.00 0.00 C ATOM 323 CD2 PHE A 23 -7.061 -0.749 -6.822 1.00 0.00 C ATOM 324 CE1 PHE A 23 -5.116 1.207 -6.794 1.00 0.00 C ATOM 325 CE2 PHE A 23 -7.267 0.438 -7.499 1.00 0.00 C ATOM 326 CZ PHE A 23 -6.293 1.417 -7.486 1.00 0.00 C ATOM 327 OXT PHE A 23 -7.335 -2.942 -2.313 1.00 0.00 O ATOM 0 H PHE A 23 -4.043 -2.649 -2.725 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.395 -1.113 -3.593 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.695 -2.672 -5.671 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.419 -2.984 -5.705 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.994 -0.141 -5.579 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -7.826 -1.512 -6.837 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.353 1.971 -6.781 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.189 0.600 -8.038 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.451 2.345 -8.016 1.00 0.00 H new