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= 0.148 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 4:sc= -0.105 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 55:sc= 0.0622 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 7 1.724 0.469 3.563 1.00 0.00 N ATOM 83 CA CYS A 7 0.942 -0.758 3.640 1.00 0.00 C ATOM 84 C CYS A 7 1.847 -1.982 3.746 1.00 0.00 C ATOM 85 O CYS A 7 3.030 -1.923 3.412 1.00 0.00 O ATOM 86 CB CYS A 7 0.035 -0.880 2.414 1.00 0.00 C ATOM 87 SG CYS A 7 -0.331 0.706 1.596 1.00 0.00 S ATOM 0 HA CYS A 7 0.327 -0.712 4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.506 -1.548 1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.903 -1.346 2.715 1.00 0.00 H new ATOM 92 N ALA A 8 1.280 -3.089 4.218 1.00 0.00 N ATOM 93 CA ALA A 8 2.029 -4.332 4.375 1.00 0.00 C ATOM 94 C ALA A 8 2.136 -5.089 3.059 1.00 0.00 C ATOM 95 O ALA A 8 1.691 -4.613 2.016 1.00 0.00 O ATOM 96 CB ALA A 8 1.376 -5.208 5.434 1.00 0.00 C ATOM 0 H ALA A 8 0.301 -3.150 4.499 1.00 0.00 H new ATOM 0 HA ALA A 8 3.039 -4.075 4.695 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.944 -6.132 5.542 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.361 -4.678 6.386 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.355 -5.442 5.133 1.00 0.00 H new ATOM 102 N THR A 9 2.739 -6.268 3.125 1.00 0.00 N ATOM 103 CA THR A 9 2.922 -7.111 1.947 1.00 0.00 C ATOM 104 C THR A 9 1.602 -7.340 1.213 1.00 0.00 C ATOM 105 O THR A 9 1.496 -7.077 0.015 1.00 0.00 O ATOM 106 CB THR A 9 3.526 -8.477 2.326 1.00 0.00 C ATOM 107 OG1 THR A 9 3.971 -8.456 3.687 1.00 0.00 O ATOM 108 CG2 THR A 9 4.691 -8.825 1.412 1.00 0.00 C ATOM 0 H THR A 9 3.113 -6.666 3.987 1.00 0.00 H new ATOM 0 HA THR A 9 3.610 -6.582 1.288 1.00 0.00 H new ATOM 0 HB THR A 9 2.753 -9.236 2.209 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.352 -9.328 3.920 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.101 -9.793 1.698 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.343 -8.869 0.380 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.464 -8.062 1.502 1.00 0.00 H new ATOM 116 N GLY A 10 0.602 -7.836 1.937 1.00 0.00 N ATOM 117 CA GLY A 10 -0.694 -8.095 1.335 1.00 0.00 C ATOM 118 C GLY A 10 -1.539 -6.844 1.202 1.00 0.00 C ATOM 119 O GLY A 10 -2.645 -6.890 0.662 1.00 0.00 O ATOM 0 H GLY A 10 0.666 -8.063 2.929 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.550 -8.537 0.349 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.230 -8.828 1.938 1.00 0.00 H new ATOM 123 N PHE A 11 -1.022 -5.725 1.697 1.00 0.00 N ATOM 124 CA PHE A 11 -1.742 -4.459 1.631 1.00 0.00 C ATOM 125 C PHE A 11 -1.152 -3.551 0.557 1.00 0.00 C ATOM 126 O PHE A 11 0.060 -3.354 0.490 1.00 0.00 O ATOM 127 CB PHE A 11 -1.703 -3.755 2.987 1.00 0.00 C ATOM 128 CG PHE A 11 -2.555 -4.413 4.034 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.033 -5.407 4.846 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.877 -4.038 4.206 1.00 0.00 C ATOM 131 CE1 PHE A 11 -2.813 -6.013 5.811 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.663 -4.641 5.170 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.130 -5.630 5.972 1.00 0.00 C ATOM 0 H PHE A 11 -0.109 -5.669 2.148 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.778 -4.674 1.370 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.672 -3.721 3.339 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.031 -2.723 2.860 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.004 -5.711 4.723 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.299 -3.266 3.580 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.394 -6.785 6.439 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.692 -4.339 5.295 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.742 -6.104 6.725 1.00 0.00 H new ATOM 143 N LYS A 12 -2.021 -2.997 -0.283 1.00 0.00 N ATOM 144 CA LYS A 12 -1.590 -2.106 -1.352 1.00 0.00 C ATOM 145 C LYS A 12 -2.184 -0.714 -1.166 1.00 0.00 C ATOM 146 O LYS A 12 -3.315 -0.568 -0.701 1.00 0.00 O ATOM 147 CB LYS A 12 -1.999 -2.672 -2.713 1.00 0.00 C ATOM 148 CG LYS A 12 -1.537 -1.829 -3.889 1.00 0.00 C ATOM 149 CD LYS A 12 -1.838 -2.508 -5.215 1.00 0.00 C ATOM 150 CE LYS A 12 -0.957 -1.969 -6.330 1.00 0.00 C ATOM 151 NZ LYS A 12 -1.758 -1.345 -7.419 1.00 0.00 N ATOM 0 H LYS A 12 -3.029 -3.150 -0.243 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.504 -2.028 -1.313 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.591 -3.678 -2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.085 -2.763 -2.747 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.030 -0.857 -3.857 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.466 -1.646 -3.808 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.686 -3.583 -5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.886 -2.357 -5.473 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.264 -1.233 -5.922 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.355 -2.780 -6.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.120 -0.990 -8.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.401 -2.053 -7.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.313 -0.555 -7.033 1.00 0.00 H new ATOM 165 N ARG A 13 -1.415 0.308 -1.531 1.00 0.00 N ATOM 166 CA ARG A 13 -1.867 1.689 -1.403 1.00 0.00 C ATOM 167 C ARG A 13 -2.797 2.067 -2.552 1.00 0.00 C ATOM 168 O ARG A 13 -2.428 1.963 -3.721 1.00 0.00 O ATOM 169 CB ARG A 13 -0.667 2.639 -1.365 1.00 0.00 C ATOM 170 CG ARG A 13 -1.050 4.110 -1.349 1.00 0.00 C ATOM 171 CD ARG A 13 -1.679 4.508 -0.023 1.00 0.00 C ATOM 172 NE ARG A 13 -1.292 5.857 0.384 1.00 0.00 N ATOM 173 CZ ARG A 13 -2.082 6.676 1.071 1.00 0.00 C ATOM 174 NH1 ARG A 13 -3.301 6.287 1.423 1.00 0.00 N ATOM 175 NH2 ARG A 13 -1.654 7.885 1.408 1.00 0.00 N ATOM 0 H ARG A 13 -0.477 0.205 -1.917 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.421 1.779 -0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.069 2.419 -0.481 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.036 2.447 -2.232 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.165 4.719 -1.530 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.749 4.314 -2.160 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.764 4.452 -0.105 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.380 3.797 0.748 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.363 6.189 0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.634 5.358 1.166 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.905 6.917 1.950 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.717 8.188 1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.261 8.512 1.935 1.00 0.00 H new ATOM 189 N THR A 14 -4.002 2.509 -2.206 1.00 0.00 N ATOM 190 CA THR A 14 -4.986 2.907 -3.206 1.00 0.00 C ATOM 191 C THR A 14 -4.977 4.417 -3.409 1.00 0.00 C ATOM 192 O THR A 14 -5.136 5.182 -2.457 1.00 0.00 O ATOM 193 CB THR A 14 -6.407 2.464 -2.809 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.899 3.289 -1.747 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.419 1.011 -2.369 1.00 0.00 C ATOM 0 H THR A 14 -4.320 2.600 -1.241 1.00 0.00 H new ATOM 0 HA THR A 14 -4.708 2.412 -4.137 1.00 0.00 H new ATOM 0 HB THR A 14 -7.051 2.569 -3.682 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.245 3.991 -1.549 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.433 0.723 -2.094 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.072 0.380 -3.187 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.760 0.886 -1.509 1.00 0.00 H new ATOM 203 N ALA A 15 -4.790 4.840 -4.654 1.00 0.00 N ATOM 204 CA ALA A 15 -4.759 6.260 -4.984 1.00 0.00 C ATOM 205 C ALA A 15 -6.149 6.886 -4.894 1.00 0.00 C ATOM 206 O ALA A 15 -6.358 8.016 -5.335 1.00 0.00 O ATOM 207 CB ALA A 15 -4.177 6.466 -6.373 1.00 0.00 C ATOM 0 H ALA A 15 -4.657 4.219 -5.452 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.121 6.758 -4.253 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.160 7.531 -6.606 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.161 6.071 -6.404 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.792 5.944 -7.106 1.00 0.00 H new ATOM 213 N ASP A 16 -7.095 6.148 -4.322 1.00 0.00 N ATOM 214 CA ASP A 16 -8.462 6.638 -4.178 1.00 0.00 C ATOM 215 C ASP A 16 -8.932 6.528 -2.732 1.00 0.00 C ATOM 216 O ASP A 16 -9.916 7.158 -2.341 1.00 0.00 O ATOM 217 CB ASP A 16 -9.404 5.856 -5.093 1.00 0.00 C ATOM 218 CG ASP A 16 -10.773 6.500 -5.201 1.00 0.00 C ATOM 219 OD1 ASP A 16 -11.642 6.194 -4.357 1.00 0.00 O ATOM 220 OD2 ASP A 16 -10.976 7.310 -6.129 1.00 0.00 O ATOM 0 H ASP A 16 -6.941 5.210 -3.951 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.476 7.689 -4.465 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -8.962 5.781 -6.086 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.513 4.840 -4.715 1.00 0.00 H new ATOM 225 N GLY A 17 -8.227 5.725 -1.940 1.00 0.00 N ATOM 226 CA GLY A 17 -8.597 5.552 -0.547 1.00 0.00 C ATOM 227 C GLY A 17 -7.395 5.500 0.375 1.00 0.00 C ATOM 228 O GLY A 17 -6.848 6.536 0.754 1.00 0.00 O ATOM 0 H GLY A 17 -7.409 5.193 -2.237 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.247 6.372 -0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.172 4.632 -0.440 1.00 0.00 H new ATOM 232 N ARG A 18 -6.984 4.288 0.738 1.00 0.00 N ATOM 233 CA ARG A 18 -5.841 4.099 1.623 1.00 0.00 C ATOM 234 C ARG A 18 -5.207 2.726 1.409 1.00 0.00 C ATOM 235 O ARG A 18 -5.330 2.140 0.334 1.00 0.00 O ATOM 236 CB ARG A 18 -6.271 4.264 3.082 1.00 0.00 C ATOM 237 CG ARG A 18 -5.896 5.611 3.673 1.00 0.00 C ATOM 238 CD ARG A 18 -5.835 5.555 5.191 1.00 0.00 C ATOM 239 NE ARG A 18 -6.196 6.832 5.800 1.00 0.00 N ATOM 240 CZ ARG A 18 -5.325 7.635 6.407 1.00 0.00 C ATOM 241 NH1 ARG A 18 -4.045 7.294 6.485 1.00 0.00 N ATOM 242 NH2 ARG A 18 -5.733 8.780 6.936 1.00 0.00 N ATOM 0 H ARG A 18 -7.427 3.422 0.432 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.095 4.858 1.386 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.351 4.133 3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.815 3.474 3.679 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.929 5.926 3.280 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.625 6.361 3.364 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.508 4.778 5.553 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.829 5.276 5.503 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.172 7.126 5.758 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.726 6.414 6.079 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.380 7.912 6.951 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.716 9.047 6.878 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.064 9.394 7.401 1.00 0.00 H new ATOM 256 N CYS A 19 -4.529 2.219 2.436 1.00 0.00 N ATOM 257 CA CYS A 19 -3.876 0.917 2.351 1.00 0.00 C ATOM 258 C CYS A 19 -4.883 -0.214 2.536 1.00 0.00 C ATOM 259 O CYS A 19 -5.169 -0.628 3.661 1.00 0.00 O ATOM 260 CB CYS A 19 -2.771 0.805 3.403 1.00 0.00 C ATOM 261 SG CYS A 19 -1.282 1.787 3.030 1.00 0.00 S ATOM 0 H CYS A 19 -4.418 2.689 3.334 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.435 0.828 1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.169 1.122 4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.486 -0.242 3.504 1.00 0.00 H new ATOM 266 N LYS A 20 -5.416 -0.710 1.424 1.00 0.00 N ATOM 267 CA LYS A 20 -6.388 -1.796 1.457 1.00 0.00 C ATOM 268 C LYS A 20 -5.788 -3.071 0.870 1.00 0.00 C ATOM 269 O LYS A 20 -4.909 -3.007 0.011 1.00 0.00 O ATOM 270 CB LYS A 20 -7.647 -1.404 0.679 1.00 0.00 C ATOM 271 CG LYS A 20 -8.759 -0.856 1.558 1.00 0.00 C ATOM 272 CD LYS A 20 -9.860 -1.883 1.767 1.00 0.00 C ATOM 273 CE LYS A 20 -11.238 -1.246 1.694 1.00 0.00 C ATOM 274 NZ LYS A 20 -11.789 -1.272 0.311 1.00 0.00 N ATOM 0 H LYS A 20 -5.190 -0.376 0.487 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.658 -1.984 2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.384 -0.656 -0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.017 -2.276 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.349 -0.559 2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.178 0.040 1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.779 -2.664 1.011 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.731 -2.364 2.737 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.917 -1.772 2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.180 -0.215 2.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.730 -0.828 0.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.154 -0.749 -0.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.868 -2.257 -0.013 1.00 0.00 H new ATOM 288 N PRO A 21 -6.253 -4.251 1.326 1.00 0.00 N ATOM 289 CA PRO A 21 -5.753 -5.541 0.838 1.00 0.00 C ATOM 290 C PRO A 21 -5.659 -5.593 -0.685 1.00 0.00 C ATOM 291 O PRO A 21 -6.664 -5.784 -1.372 1.00 0.00 O ATOM 292 CB PRO A 21 -6.798 -6.534 1.346 1.00 0.00 C ATOM 293 CG PRO A 21 -7.339 -5.907 2.584 1.00 0.00 C ATOM 294 CD PRO A 21 -7.303 -4.419 2.352 1.00 0.00 C ATOM 0 HA PRO A 21 -4.741 -5.747 1.187 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.583 -6.696 0.608 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.352 -7.506 1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.356 -6.246 2.779 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.740 -6.180 3.453 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.266 -4.044 2.005 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.061 -3.877 3.266 1.00 0.00 H new ATOM 302 N THR A 22 -4.443 -5.417 -1.201 1.00 0.00 N ATOM 303 CA THR A 22 -4.198 -5.436 -2.641 1.00 0.00 C ATOM 304 C THR A 22 -5.210 -4.574 -3.390 1.00 0.00 C ATOM 305 O THR A 22 -6.013 -5.080 -4.174 1.00 0.00 O ATOM 306 CB THR A 22 -4.232 -6.869 -3.211 1.00 0.00 C ATOM 307 OG1 THR A 22 -5.136 -7.683 -2.454 1.00 0.00 O ATOM 308 CG2 THR A 22 -2.845 -7.491 -3.188 1.00 0.00 C ATOM 0 H THR A 22 -3.607 -5.259 -0.638 1.00 0.00 H new ATOM 0 HA THR A 22 -3.199 -5.025 -2.788 1.00 0.00 H new ATOM 0 HB THR A 22 -4.575 -6.814 -4.244 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.019 -7.259 -2.434 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.893 -8.501 -3.594 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.166 -6.889 -3.792 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.481 -7.530 -2.161 1.00 0.00 H new ATOM 316 N PHE A 23 -5.162 -3.268 -3.140 1.00 0.00 N ATOM 317 CA PHE A 23 -6.070 -2.327 -3.788 1.00 0.00 C ATOM 318 C PHE A 23 -7.525 -2.707 -3.528 1.00 0.00 C ATOM 319 O PHE A 23 -7.892 -2.862 -2.344 1.00 0.00 O ATOM 320 CB PHE A 23 -5.796 -2.281 -5.294 1.00 0.00 C ATOM 321 CG PHE A 23 -6.154 -0.968 -5.931 1.00 0.00 C ATOM 322 CD1 PHE A 23 -5.339 0.141 -5.768 1.00 0.00 C ATOM 323 CD2 PHE A 23 -7.304 -0.845 -6.691 1.00 0.00 C ATOM 324 CE1 PHE A 23 -5.665 1.349 -6.355 1.00 0.00 C ATOM 325 CE2 PHE A 23 -7.636 0.360 -7.281 1.00 0.00 C ATOM 326 CZ PHE A 23 -6.816 1.459 -7.111 1.00 0.00 C ATOM 327 OXT PHE A 23 -8.288 -2.846 -4.507 1.00 0.00 O ATOM 0 H PHE A 23 -4.502 -2.837 -2.492 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.896 -1.338 -3.365 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.739 -2.484 -5.469 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.359 -3.077 -5.782 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.439 0.060 -5.176 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -7.950 -1.700 -6.825 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.021 2.206 -6.223 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.535 0.442 -7.874 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.074 2.403 -7.568 1.00 0.00 H new