USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 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 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 118 N GLY A 8 50.016 34.823 -5.231 1.00 0.00 N ATOM 119 CA GLY A 8 50.240 36.245 -4.888 1.00 0.00 C ATOM 120 C GLY A 8 49.346 36.698 -3.717 1.00 0.00 C ATOM 121 O GLY A 8 48.136 36.445 -3.746 1.00 0.00 O ATOM 0 HA2 GLY A 8 51.287 36.395 -4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.038 36.866 -5.761 1.00 0.00 H new ATOM 125 N SER A 9 49.962 37.374 -2.727 1.00 0.00 N ATOM 126 CA SER A 9 49.260 37.892 -1.517 1.00 0.00 C ATOM 127 C SER A 9 48.276 39.082 -1.697 1.00 0.00 C ATOM 128 O SER A 9 47.294 39.094 -0.949 1.00 0.00 O ATOM 129 CB SER A 9 50.308 38.228 -0.447 1.00 0.00 C ATOM 130 OG SER A 9 51.127 39.304 -0.884 1.00 0.00 O ATOM 0 H SER A 9 50.961 37.581 -2.736 1.00 0.00 H new ATOM 0 HA SER A 9 48.596 37.079 -1.224 1.00 0.00 H new ATOM 0 HB2 SER A 9 49.813 38.494 0.487 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.924 37.352 -0.243 1.00 0.00 H new ATOM 0 HG SER A 9 51.791 39.511 -0.193 1.00 0.00 H new ATOM 136 N HIS A 10 48.490 40.046 -2.638 1.00 0.00 N ATOM 137 CA HIS A 10 47.560 41.206 -2.874 1.00 0.00 C ATOM 138 C HIS A 10 46.104 40.777 -3.285 1.00 0.00 C ATOM 139 O HIS A 10 45.163 41.260 -2.644 1.00 0.00 O ATOM 140 CB HIS A 10 48.188 42.247 -3.843 1.00 0.00 C ATOM 141 CG HIS A 10 49.341 43.062 -3.269 1.00 0.00 C ATOM 142 ND1 HIS A 10 50.672 42.693 -3.348 1.00 0.00 N ATOM 143 CD2 HIS A 10 49.207 44.273 -2.572 1.00 0.00 C ATOM 144 CE1 HIS A 10 51.245 43.739 -2.674 1.00 0.00 C ATOM 145 NE2 HIS A 10 50.449 44.736 -2.173 1.00 0.00 N ATOM 0 H HIS A 10 49.304 40.048 -3.253 1.00 0.00 H new ATOM 0 HA HIS A 10 47.433 41.701 -1.911 1.00 0.00 H new ATOM 0 HB2 HIS A 10 48.542 41.724 -4.731 1.00 0.00 H new ATOM 0 HB3 HIS A 10 47.406 42.934 -4.168 1.00 0.00 H new ATOM 0 HD2 HIS A 10 48.270 44.772 -2.375 1.00 0.00 H new ATOM 0 HE1 HIS A 10 52.316 43.778 -2.538 1.00 0.00 H new ATOM 0 HE2 HIS A 10 50.700 45.578 -1.655 1.00 0.00 H new ATOM 154 N LEU A 11 45.931 39.856 -4.275 1.00 0.00 N ATOM 155 CA LEU A 11 44.608 39.311 -4.718 1.00 0.00 C ATOM 156 C LEU A 11 43.819 38.583 -3.574 1.00 0.00 C ATOM 157 O LEU A 11 42.645 38.915 -3.417 1.00 0.00 O ATOM 158 CB LEU A 11 44.851 38.467 -6.029 1.00 0.00 C ATOM 159 CG LEU A 11 43.684 37.704 -6.759 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.625 38.626 -7.425 1.00 0.00 C ATOM 161 CD2 LEU A 11 44.222 36.696 -7.806 1.00 0.00 C ATOM 0 H LEU A 11 46.715 39.464 -4.797 1.00 0.00 H new ATOM 0 HA LEU A 11 43.925 40.123 -4.966 1.00 0.00 H new ATOM 0 HB2 LEU A 11 45.290 39.144 -6.762 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.610 37.723 -5.787 1.00 0.00 H new ATOM 0 HG LEU A 11 43.174 37.169 -5.958 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.860 38.015 -7.903 1.00 0.00 H new ATOM 0 HD12 LEU A 11 42.163 39.257 -6.666 1.00 0.00 H new ATOM 0 HD13 LEU A 11 43.108 39.254 -8.174 1.00 0.00 H new ATOM 0 HD21 LEU A 11 43.385 36.190 -8.287 1.00 0.00 H new ATOM 0 HD22 LEU A 11 44.805 37.228 -8.557 1.00 0.00 H new ATOM 0 HD23 LEU A 11 44.855 35.960 -7.310 1.00 0.00 H new ATOM 173 N VAL A 12 44.441 37.639 -2.831 1.00 0.00 N ATOM 174 CA VAL A 12 43.811 36.897 -1.677 1.00 0.00 C ATOM 175 C VAL A 12 43.650 37.753 -0.391 1.00 0.00 C ATOM 176 O VAL A 12 42.694 37.459 0.340 1.00 0.00 O ATOM 177 CB VAL A 12 44.441 35.468 -1.399 1.00 0.00 C ATOM 178 CG1 VAL A 12 44.023 34.403 -2.452 1.00 0.00 C ATOM 179 CG2 VAL A 12 45.976 35.396 -1.151 1.00 0.00 C ATOM 0 H VAL A 12 45.405 37.356 -3.005 1.00 0.00 H new ATOM 0 HA VAL A 12 42.796 36.695 -2.018 1.00 0.00 H new ATOM 0 HB VAL A 12 43.995 35.232 -0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 12 44.486 33.447 -2.207 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.939 34.293 -2.447 1.00 0.00 H new ATOM 0 HG13 VAL A 12 44.351 34.722 -3.442 1.00 0.00 H new ATOM 0 HG21 VAL A 12 46.268 34.361 -0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 12 46.504 35.779 -2.024 1.00 0.00 H new ATOM 0 HG23 VAL A 12 46.232 35.998 -0.279 1.00 0.00 H new ATOM 189 N GLU A 13 44.524 38.745 -0.069 1.00 0.00 N ATOM 190 CA GLU A 13 44.299 39.633 1.123 1.00 0.00 C ATOM 191 C GLU A 13 43.151 40.677 0.882 1.00 0.00 C ATOM 192 O GLU A 13 42.497 41.075 1.848 1.00 0.00 O ATOM 193 CB GLU A 13 45.508 40.376 1.738 1.00 0.00 C ATOM 194 CG GLU A 13 46.680 39.523 2.266 1.00 0.00 C ATOM 195 CD GLU A 13 47.808 40.390 2.804 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.009 40.575 4.004 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.563 40.931 1.796 1.00 0.00 O ATOM 0 H GLU A 13 45.371 38.953 -0.597 1.00 0.00 H new ATOM 0 HA GLU A 13 44.028 38.883 1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.902 41.057 0.984 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.142 40.989 2.561 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.322 38.861 3.054 1.00 0.00 H new ATOM 0 HG3 GLU A 13 47.059 38.889 1.464 1.00 0.00 H new ATOM 205 N ALA A 14 42.934 41.110 -0.380 1.00 0.00 N ATOM 206 CA ALA A 14 41.853 42.039 -0.810 1.00 0.00 C ATOM 207 C ALA A 14 40.386 41.695 -0.393 1.00 0.00 C ATOM 208 O ALA A 14 39.707 42.580 0.138 1.00 0.00 O ATOM 209 CB ALA A 14 41.936 41.999 -2.360 1.00 0.00 C ATOM 0 H ALA A 14 43.524 40.815 -1.158 1.00 0.00 H new ATOM 0 HA ALA A 14 42.028 42.998 -0.322 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.175 42.655 -2.782 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.923 42.334 -2.680 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.769 40.979 -2.707 1.00 0.00 H new ATOM 215 N LEU A 15 39.939 40.437 -0.631 1.00 0.00 N ATOM 216 CA LEU A 15 38.556 39.965 -0.360 1.00 0.00 C ATOM 217 C LEU A 15 37.979 39.799 1.023 1.00 0.00 C ATOM 218 O LEU A 15 36.761 39.966 1.194 1.00 0.00 O ATOM 219 CB LEU A 15 38.244 38.689 -1.229 1.00 0.00 C ATOM 220 CG LEU A 15 39.100 37.362 -1.225 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.250 37.500 -2.235 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.638 36.857 0.150 1.00 0.00 C ATOM 0 H LEU A 15 40.538 39.710 -1.023 1.00 0.00 H new ATOM 0 HA LEU A 15 38.027 40.877 -0.637 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.228 38.391 -0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.223 39.029 -2.264 1.00 0.00 H new ATOM 0 HG LEU A 15 38.392 36.583 -1.509 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.845 36.586 -2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.841 37.668 -3.231 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.881 38.343 -1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.207 35.939 0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.283 37.617 0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.800 36.661 0.819 1.00 0.00 H new ATOM 234 N TYR A 16 38.833 39.495 1.981 1.00 0.00 N ATOM 235 CA TYR A 16 38.427 39.368 3.397 1.00 0.00 C ATOM 236 C TYR A 16 37.832 40.686 4.036 1.00 0.00 C ATOM 237 O TYR A 16 37.004 40.592 4.947 1.00 0.00 O ATOM 238 CB TYR A 16 39.640 38.703 4.068 1.00 0.00 C ATOM 239 CG TYR A 16 40.933 39.517 4.358 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.954 40.638 5.179 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.134 39.024 3.879 1.00 0.00 C ATOM 242 CE1 TYR A 16 42.144 41.136 5.666 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.326 39.486 4.416 1.00 0.00 C ATOM 244 CZ TYR A 16 43.331 40.530 5.317 1.00 0.00 C ATOM 245 OH TYR A 16 44.517 41.016 5.800 1.00 0.00 O ATOM 0 H TYR A 16 39.826 39.327 1.818 1.00 0.00 H new ATOM 0 HA TYR A 16 37.546 38.744 3.547 1.00 0.00 H new ATOM 0 HB2 TYR A 16 39.297 38.296 5.019 1.00 0.00 H new ATOM 0 HB3 TYR A 16 39.927 37.856 3.444 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.026 41.126 5.439 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.143 38.284 3.092 1.00 0.00 H new ATOM 0 HE1 TYR A 16 42.146 41.997 6.318 1.00 0.00 H new ATOM 0 HE2 TYR A 16 44.258 39.024 4.126 1.00 0.00 H new ATOM 0 HH TYR A 16 45.257 40.472 5.457 1.00 0.00 H new ATOM 255 N LEU A 17 38.270 41.873 3.528 1.00 0.00 N ATOM 256 CA LEU A 17 37.819 43.233 3.949 1.00 0.00 C ATOM 257 C LEU A 17 36.311 43.521 3.602 1.00 0.00 C ATOM 258 O LEU A 17 35.584 43.938 4.509 1.00 0.00 O ATOM 259 CB LEU A 17 38.798 44.333 3.377 1.00 0.00 C ATOM 260 CG LEU A 17 40.258 44.448 3.965 1.00 0.00 C ATOM 261 CD1 LEU A 17 41.274 43.507 3.263 1.00 0.00 C ATOM 262 CD2 LEU A 17 40.813 45.895 3.969 1.00 0.00 C ATOM 0 H LEU A 17 38.971 41.911 2.788 1.00 0.00 H new ATOM 0 HA LEU A 17 37.865 43.273 5.037 1.00 0.00 H new ATOM 0 HB2 LEU A 17 38.889 44.164 2.304 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.315 45.301 3.508 1.00 0.00 H new ATOM 0 HG LEU A 17 40.148 44.127 5.001 1.00 0.00 H new ATOM 0 HD11 LEU A 17 42.259 43.634 3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 17 40.952 42.472 3.380 1.00 0.00 H new ATOM 0 HD13 LEU A 17 41.325 43.753 2.202 1.00 0.00 H new ATOM 0 HD21 LEU A 17 41.820 45.897 4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.843 46.276 2.948 1.00 0.00 H new ATOM 0 HD23 LEU A 17 40.167 46.531 4.575 1.00 0.00 H new ATOM 274 N VAL A 18 35.865 43.295 2.335 1.00 0.00 N ATOM 275 CA VAL A 18 34.451 43.511 1.863 1.00 0.00 C ATOM 276 C VAL A 18 33.584 42.263 2.305 1.00 0.00 C ATOM 277 O VAL A 18 32.624 42.488 3.050 1.00 0.00 O ATOM 278 CB VAL A 18 34.370 43.955 0.333 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.926 44.128 -0.235 1.00 0.00 C ATOM 280 CG2 VAL A 18 35.159 45.256 -0.026 1.00 0.00 C ATOM 0 H VAL A 18 36.479 42.953 1.596 1.00 0.00 H new ATOM 0 HA VAL A 18 34.001 44.377 2.348 1.00 0.00 H new ATOM 0 HB VAL A 18 34.847 43.096 -0.139 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.980 44.431 -1.281 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.389 43.182 -0.158 1.00 0.00 H new ATOM 0 HG13 VAL A 18 32.399 44.892 0.337 1.00 0.00 H new ATOM 0 HG21 VAL A 18 35.041 45.472 -1.088 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.771 46.090 0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 18 36.216 45.115 0.200 1.00 0.00 H new ATOM 290 N SER A 19 33.899 41.015 1.857 1.00 0.00 N ATOM 291 CA SER A 19 33.130 39.787 2.219 1.00 0.00 C ATOM 292 C SER A 19 33.173 39.327 3.712 1.00 0.00 C ATOM 293 O SER A 19 32.105 38.939 4.200 1.00 0.00 O ATOM 294 CB SER A 19 33.526 38.648 1.259 1.00 0.00 C ATOM 295 OG SER A 19 33.243 39.001 -0.089 1.00 0.00 O ATOM 0 H SER A 19 34.689 40.831 1.238 1.00 0.00 H new ATOM 0 HA SER A 19 32.082 40.064 2.101 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.588 38.429 1.367 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.985 37.739 1.523 1.00 0.00 H new ATOM 0 HG SER A 19 33.503 38.265 -0.681 1.00 0.00 H new ATOM 301 N GLY A 20 34.339 39.364 4.408 1.00 0.00 N ATOM 302 CA GLY A 20 34.460 38.950 5.824 1.00 0.00 C ATOM 303 C GLY A 20 34.820 37.458 5.938 1.00 0.00 C ATOM 304 O GLY A 20 34.173 36.620 5.299 1.00 0.00 O ATOM 0 H GLY A 20 35.218 39.682 4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.225 39.550 6.317 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.521 39.141 6.343 1.00 0.00 H new ATOM 308 N GLU A 21 35.818 37.152 6.797 1.00 0.00 N ATOM 309 CA GLU A 21 36.341 35.764 7.066 1.00 0.00 C ATOM 310 C GLU A 21 35.378 34.528 7.015 1.00 0.00 C ATOM 311 O GLU A 21 35.790 33.490 6.485 1.00 0.00 O ATOM 312 CB GLU A 21 37.246 35.756 8.338 1.00 0.00 C ATOM 313 CG GLU A 21 36.638 35.987 9.748 1.00 0.00 C ATOM 314 CD GLU A 21 37.701 35.948 10.837 1.00 0.00 C ATOM 315 OE1 GLU A 21 38.124 36.952 11.408 1.00 0.00 O ATOM 316 OE2 GLU A 21 38.122 34.670 11.096 1.00 0.00 O ATOM 0 H GLU A 21 36.302 37.866 7.341 1.00 0.00 H new ATOM 0 HA GLU A 21 36.914 35.573 6.159 1.00 0.00 H new ATOM 0 HB2 GLU A 21 37.755 34.792 8.363 1.00 0.00 H new ATOM 0 HB3 GLU A 21 38.012 36.517 8.191 1.00 0.00 H new ATOM 0 HG2 GLU A 21 36.130 36.951 9.771 1.00 0.00 H new ATOM 0 HG3 GLU A 21 35.885 35.225 9.948 1.00 0.00 H new ATOM 324 N ARG A 22 34.146 34.663 7.554 1.00 0.00 N ATOM 325 CA ARG A 22 33.110 33.578 7.561 1.00 0.00 C ATOM 326 C ARG A 22 32.432 33.340 6.166 1.00 0.00 C ATOM 327 O ARG A 22 32.231 32.163 5.846 1.00 0.00 O ATOM 328 CB ARG A 22 32.042 33.806 8.681 1.00 0.00 C ATOM 329 CG ARG A 22 32.496 33.558 10.146 1.00 0.00 C ATOM 330 CD ARG A 22 31.417 33.851 11.197 1.00 0.00 C ATOM 331 NE ARG A 22 31.944 33.587 12.561 1.00 0.00 N ATOM 332 CZ ARG A 22 31.242 33.649 13.722 1.00 0.00 C ATOM 333 NH1 ARG A 22 29.942 33.957 13.845 1.00 0.00 N ATOM 334 NH2 ARG A 22 31.900 33.380 14.834 1.00 0.00 N ATOM 0 H ARG A 22 33.831 35.524 8.000 1.00 0.00 H new ATOM 0 HA ARG A 22 33.653 32.660 7.788 1.00 0.00 H new ATOM 0 HB2 ARG A 22 31.685 34.833 8.606 1.00 0.00 H new ATOM 0 HB3 ARG A 22 31.191 33.157 8.475 1.00 0.00 H new ATOM 0 HG2 ARG A 22 32.812 32.520 10.246 1.00 0.00 H new ATOM 0 HG3 ARG A 22 33.368 34.178 10.354 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.095 34.889 11.118 1.00 0.00 H new ATOM 0 HD3 ARG A 22 30.540 33.230 11.012 1.00 0.00 H new ATOM 0 HE ARG A 22 32.930 33.334 12.632 1.00 0.00 H new ATOM 0 HH11 ARG A 22 29.388 34.172 13.016 1.00 0.00 H new ATOM 0 HH12 ARG A 22 29.507 33.976 14.768 1.00 0.00 H new ATOM 0 HH21 ARG A 22 32.890 33.139 14.795 1.00 0.00 H new ATOM 0 HH22 ARG A 22 31.418 33.413 15.732 1.00 0.00 H new ATOM 348 N GLY A 23 32.077 34.393 5.380 1.00 0.00 N ATOM 349 CA GLY A 23 31.440 34.239 4.054 1.00 0.00 C ATOM 350 C GLY A 23 32.492 34.236 2.941 1.00 0.00 C ATOM 351 O GLY A 23 32.768 35.301 2.379 1.00 0.00 O ATOM 0 H GLY A 23 32.226 35.365 5.651 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.871 33.310 4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.732 35.051 3.889 1.00 0.00 H new ATOM 355 N PHE A 24 33.052 33.044 2.650 1.00 0.00 N ATOM 356 CA PHE A 24 34.087 32.854 1.604 1.00 0.00 C ATOM 357 C PHE A 24 33.349 32.282 0.366 1.00 0.00 C ATOM 358 O PHE A 24 32.814 31.169 0.432 1.00 0.00 O ATOM 359 CB PHE A 24 35.193 31.915 2.153 1.00 0.00 C ATOM 360 CG PHE A 24 36.455 31.806 1.266 1.00 0.00 C ATOM 361 CD1 PHE A 24 37.522 32.683 1.433 1.00 0.00 C ATOM 362 CD2 PHE A 24 36.542 30.820 0.288 1.00 0.00 C ATOM 363 CE1 PHE A 24 38.646 32.576 0.638 1.00 0.00 C ATOM 364 CE2 PHE A 24 37.669 30.719 -0.503 1.00 0.00 C ATOM 365 CZ PHE A 24 38.720 31.595 -0.330 1.00 0.00 C ATOM 0 H PHE A 24 32.801 32.182 3.133 1.00 0.00 H new ATOM 0 HA PHE A 24 34.590 33.778 1.319 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.490 32.267 3.141 1.00 0.00 H new ATOM 0 HB3 PHE A 24 34.771 30.918 2.283 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.471 33.452 2.189 1.00 0.00 H new ATOM 0 HD2 PHE A 24 35.723 30.130 0.147 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.469 33.262 0.774 1.00 0.00 H new ATOM 0 HE2 PHE A 24 37.728 29.951 -1.260 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.600 31.513 -0.951 1.00 0.00 H new ATOM 375 N PHE A 25 33.319 33.070 -0.732 1.00 0.00 N ATOM 376 CA PHE A 25 32.662 32.693 -2.012 1.00 0.00 C ATOM 377 C PHE A 25 33.632 33.149 -3.134 1.00 0.00 C ATOM 378 O PHE A 25 33.887 34.352 -3.275 1.00 0.00 O ATOM 379 CB PHE A 25 31.261 33.356 -2.126 1.00 0.00 C ATOM 380 CG PHE A 25 30.384 32.828 -3.285 1.00 0.00 C ATOM 381 CD1 PHE A 25 29.540 31.737 -3.101 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.430 33.439 -4.534 1.00 0.00 C ATOM 383 CE1 PHE A 25 28.765 31.269 -4.144 1.00 0.00 C ATOM 384 CE2 PHE A 25 29.652 32.965 -5.572 1.00 0.00 C ATOM 385 CZ PHE A 25 28.822 31.881 -5.378 1.00 0.00 C ATOM 0 H PHE A 25 33.752 33.993 -0.759 1.00 0.00 H new ATOM 0 HA PHE A 25 32.480 31.621 -2.083 1.00 0.00 H new ATOM 0 HB2 PHE A 25 30.727 33.206 -1.188 1.00 0.00 H new ATOM 0 HB3 PHE A 25 31.393 34.431 -2.250 1.00 0.00 H new ATOM 0 HD1 PHE A 25 29.491 31.253 -2.137 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.078 34.289 -4.693 1.00 0.00 H new ATOM 0 HE1 PHE A 25 28.113 30.422 -3.993 1.00 0.00 H new ATOM 0 HE2 PHE A 25 29.694 33.445 -6.539 1.00 0.00 H new ATOM 0 HZ PHE A 25 28.217 31.512 -6.193 1.00 0.00 H new