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 48.881 33.267 -4.750 1.00 0.00 N ATOM 119 CA GLY A 8 49.338 34.649 -4.495 1.00 0.00 C ATOM 120 C GLY A 8 48.543 35.322 -3.361 1.00 0.00 C ATOM 121 O GLY A 8 47.317 35.171 -3.290 1.00 0.00 O ATOM 0 HA2 GLY A 8 50.397 34.638 -4.238 1.00 0.00 H new ATOM 0 HA3 GLY A 8 49.237 35.238 -5.407 1.00 0.00 H new ATOM 125 N SER A 9 49.267 36.079 -2.512 1.00 0.00 N ATOM 126 CA SER A 9 48.681 36.816 -1.355 1.00 0.00 C ATOM 127 C SER A 9 47.849 38.092 -1.678 1.00 0.00 C ATOM 128 O SER A 9 46.881 38.311 -0.943 1.00 0.00 O ATOM 129 CB SER A 9 49.802 37.141 -0.353 1.00 0.00 C ATOM 130 OG SER A 9 50.412 35.948 0.124 1.00 0.00 O ATOM 0 H SER A 9 50.276 36.202 -2.602 1.00 0.00 H new ATOM 0 HA SER A 9 47.938 36.137 -0.936 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.551 37.773 -0.830 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.395 37.707 0.485 1.00 0.00 H new ATOM 0 HG SER A 9 51.123 36.175 0.759 1.00 0.00 H new ATOM 136 N HIS A 10 48.170 38.911 -2.722 1.00 0.00 N ATOM 137 CA HIS A 10 47.398 40.147 -3.099 1.00 0.00 C ATOM 138 C HIS A 10 45.853 39.917 -3.294 1.00 0.00 C ATOM 139 O HIS A 10 45.068 40.646 -2.668 1.00 0.00 O ATOM 140 CB HIS A 10 48.112 40.840 -4.294 1.00 0.00 C ATOM 141 CG HIS A 10 47.702 42.285 -4.535 1.00 0.00 C ATOM 142 ND1 HIS A 10 48.293 43.379 -3.926 1.00 0.00 N ATOM 143 CD2 HIS A 10 46.681 42.698 -5.403 1.00 0.00 C ATOM 144 CE1 HIS A 10 47.559 44.386 -4.494 1.00 0.00 C ATOM 145 NE2 HIS A 10 46.569 44.078 -5.391 1.00 0.00 N ATOM 0 H HIS A 10 48.971 38.738 -3.330 1.00 0.00 H new ATOM 0 HA HIS A 10 47.410 40.834 -2.253 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.188 40.807 -4.124 1.00 0.00 H new ATOM 0 HB3 HIS A 10 47.914 40.266 -5.199 1.00 0.00 H new ATOM 0 HD2 HIS A 10 46.069 42.034 -5.996 1.00 0.00 H new ATOM 0 HE1 HIS A 10 47.759 45.416 -4.237 1.00 0.00 H new ATOM 0 HE2 HIS A 10 45.933 44.690 -5.902 1.00 0.00 H new ATOM 154 N LEU A 11 45.433 38.873 -4.072 1.00 0.00 N ATOM 155 CA LEU A 11 44.004 38.500 -4.293 1.00 0.00 C ATOM 156 C LEU A 11 43.333 38.180 -2.913 1.00 0.00 C ATOM 157 O LEU A 11 42.673 39.089 -2.415 1.00 0.00 O ATOM 158 CB LEU A 11 43.953 37.410 -5.436 1.00 0.00 C ATOM 159 CG LEU A 11 42.617 36.657 -5.787 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.534 37.547 -6.456 1.00 0.00 C ATOM 161 CD2 LEU A 11 42.879 35.413 -6.675 1.00 0.00 C ATOM 0 H LEU A 11 46.084 38.263 -4.566 1.00 0.00 H new ATOM 0 HA LEU A 11 43.381 39.308 -4.676 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.296 37.893 -6.351 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.690 36.648 -5.182 1.00 0.00 H new ATOM 0 HG LEU A 11 42.219 36.348 -4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 11 40.648 36.948 -6.663 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.270 38.365 -5.786 1.00 0.00 H new ATOM 0 HD13 LEU A 11 41.923 37.954 -7.389 1.00 0.00 H new ATOM 0 HD21 LEU A 11 41.933 34.919 -6.897 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.353 35.724 -7.606 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.535 34.721 -6.147 1.00 0.00 H new ATOM 173 N VAL A 12 43.651 37.046 -2.236 1.00 0.00 N ATOM 174 CA VAL A 12 43.108 36.624 -0.885 1.00 0.00 C ATOM 175 C VAL A 12 43.186 37.746 0.220 1.00 0.00 C ATOM 176 O VAL A 12 42.399 37.648 1.164 1.00 0.00 O ATOM 177 CB VAL A 12 43.706 35.225 -0.401 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.915 34.560 0.770 1.00 0.00 C ATOM 179 CG2 VAL A 12 43.936 34.108 -1.479 1.00 0.00 C ATOM 0 H VAL A 12 44.312 36.367 -2.614 1.00 0.00 H new ATOM 0 HA VAL A 12 42.040 36.469 -1.039 1.00 0.00 H new ATOM 0 HB VAL A 12 44.687 35.574 -0.080 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.387 33.615 1.037 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.918 35.224 1.634 1.00 0.00 H new ATOM 0 HG13 VAL A 12 41.887 34.376 0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.345 33.219 -1.000 1.00 0.00 H new ATOM 0 HG22 VAL A 12 42.987 33.860 -1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.636 34.468 -2.233 1.00 0.00 H new ATOM 189 N GLU A 13 44.143 38.703 0.185 1.00 0.00 N ATOM 190 CA GLU A 13 44.192 39.840 1.159 1.00 0.00 C ATOM 191 C GLU A 13 43.173 40.977 0.818 1.00 0.00 C ATOM 192 O GLU A 13 42.904 41.712 1.755 1.00 0.00 O ATOM 193 CB GLU A 13 45.586 40.454 1.450 1.00 0.00 C ATOM 194 CG GLU A 13 46.651 39.544 2.094 1.00 0.00 C ATOM 195 CD GLU A 13 47.970 40.279 2.286 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.892 40.242 1.473 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.998 40.978 3.464 1.00 0.00 O ATOM 0 H GLU A 13 44.895 38.718 -0.504 1.00 0.00 H new ATOM 0 HA GLU A 13 43.900 39.345 2.085 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.990 40.829 0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.443 41.316 2.102 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.290 39.185 3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.810 38.667 1.466 1.00 0.00 H new ATOM 205 N ALA A 14 42.739 41.226 -0.437 1.00 0.00 N ATOM 206 CA ALA A 14 41.726 42.273 -0.803 1.00 0.00 C ATOM 207 C ALA A 14 40.222 42.072 -0.428 1.00 0.00 C ATOM 208 O ALA A 14 39.563 43.073 -0.130 1.00 0.00 O ATOM 209 CB ALA A 14 41.818 42.326 -2.347 1.00 0.00 C ATOM 0 H ALA A 14 43.080 40.705 -1.245 1.00 0.00 H new ATOM 0 HA ALA A 14 41.982 43.161 -0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.114 43.066 -2.728 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.830 42.603 -2.642 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.575 41.347 -2.760 1.00 0.00 H new ATOM 215 N LEU A 15 39.686 40.838 -0.493 1.00 0.00 N ATOM 216 CA LEU A 15 38.260 40.474 -0.205 1.00 0.00 C ATOM 217 C LEU A 15 37.755 40.488 1.244 1.00 0.00 C ATOM 218 O LEU A 15 36.574 40.752 1.499 1.00 0.00 O ATOM 219 CB LEU A 15 37.905 39.086 -0.904 1.00 0.00 C ATOM 220 CG LEU A 15 38.836 37.808 -0.958 1.00 0.00 C ATOM 221 CD1 LEU A 15 39.882 37.952 -2.089 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.516 37.457 0.395 1.00 0.00 C ATOM 0 H LEU A 15 40.245 40.027 -0.757 1.00 0.00 H new ATOM 0 HA LEU A 15 37.717 41.317 -0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 15 36.975 38.754 -0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.677 39.329 -1.942 1.00 0.00 H new ATOM 0 HG LEU A 15 38.180 36.965 -1.175 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.515 37.065 -2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.371 38.060 -3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.498 38.832 -1.905 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.136 36.569 0.271 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.138 38.292 0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.751 37.263 1.147 1.00 0.00 H new ATOM 234 N TYR A 16 38.678 40.213 2.148 1.00 0.00 N ATOM 235 CA TYR A 16 38.546 40.220 3.619 1.00 0.00 C ATOM 236 C TYR A 16 37.687 41.345 4.343 1.00 0.00 C ATOM 237 O TYR A 16 37.127 41.110 5.416 1.00 0.00 O ATOM 238 CB TYR A 16 40.093 40.290 3.908 1.00 0.00 C ATOM 239 CG TYR A 16 40.908 41.650 3.830 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.637 42.707 2.949 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.063 41.743 4.591 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.403 43.858 2.956 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.843 42.882 4.583 1.00 0.00 C ATOM 244 CZ TYR A 16 42.503 43.948 3.779 1.00 0.00 C ATOM 245 OH TYR A 16 43.283 45.074 3.763 1.00 0.00 O ATOM 0 H TYR A 16 39.623 39.956 1.863 1.00 0.00 H new ATOM 0 HA TYR A 16 37.958 39.392 4.015 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.242 39.892 4.912 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.573 39.597 3.216 1.00 0.00 H new ATOM 0 HD1 TYR A 16 39.816 42.620 2.253 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.359 40.905 5.204 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.138 44.687 2.316 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.722 42.938 5.208 1.00 0.00 H new ATOM 0 HH TYR A 16 44.017 44.973 4.405 1.00 0.00 H new ATOM 255 N LEU A 17 37.638 42.531 3.710 1.00 0.00 N ATOM 256 CA LEU A 17 36.966 43.775 4.124 1.00 0.00 C ATOM 257 C LEU A 17 35.438 43.794 3.815 1.00 0.00 C ATOM 258 O LEU A 17 34.667 44.039 4.749 1.00 0.00 O ATOM 259 CB LEU A 17 37.867 44.929 3.494 1.00 0.00 C ATOM 260 CG LEU A 17 38.379 46.091 4.421 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.440 45.651 5.478 1.00 0.00 C ATOM 262 CD2 LEU A 17 38.959 47.262 3.586 1.00 0.00 C ATOM 0 H LEU A 17 38.111 42.654 2.815 1.00 0.00 H new ATOM 0 HA LEU A 17 36.915 43.909 5.205 1.00 0.00 H new ATOM 0 HB2 LEU A 17 38.741 44.456 3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.299 45.383 2.682 1.00 0.00 H new ATOM 0 HG LEU A 17 37.494 46.414 4.969 1.00 0.00 H new ATOM 0 HD11 LEU A 17 39.739 46.513 6.074 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.011 44.890 6.130 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.313 45.242 4.969 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.305 48.050 4.255 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.795 46.902 2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.185 47.658 2.928 1.00 0.00 H new ATOM 274 N VAL A 18 35.009 43.542 2.547 1.00 0.00 N ATOM 275 CA VAL A 18 33.566 43.505 2.115 1.00 0.00 C ATOM 276 C VAL A 18 32.972 42.093 2.520 1.00 0.00 C ATOM 277 O VAL A 18 32.000 42.095 3.283 1.00 0.00 O ATOM 278 CB VAL A 18 33.362 43.987 0.610 1.00 0.00 C ATOM 279 CG1 VAL A 18 31.903 43.881 0.066 1.00 0.00 C ATOM 280 CG2 VAL A 18 33.859 45.437 0.305 1.00 0.00 C ATOM 0 H VAL A 18 35.656 43.356 1.781 1.00 0.00 H new ATOM 0 HA VAL A 18 32.968 44.247 2.644 1.00 0.00 H new ATOM 0 HB VAL A 18 33.994 43.266 0.092 1.00 0.00 H new ATOM 0 HG11 VAL A 18 31.873 44.233 -0.965 1.00 0.00 H new ATOM 0 HG12 VAL A 18 31.575 42.842 0.104 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.241 44.493 0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 18 33.676 45.671 -0.744 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.321 46.146 0.934 1.00 0.00 H new ATOM 0 HG23 VAL A 18 34.927 45.507 0.512 1.00 0.00 H new ATOM 290 N SER A 19 33.522 40.951 2.021 1.00 0.00 N ATOM 291 CA SER A 19 33.028 39.581 2.349 1.00 0.00 C ATOM 292 C SER A 19 33.247 39.089 3.818 1.00 0.00 C ATOM 293 O SER A 19 32.291 38.522 4.360 1.00 0.00 O ATOM 294 CB SER A 19 33.584 38.594 1.307 1.00 0.00 C ATOM 295 OG SER A 19 33.127 38.929 0.002 1.00 0.00 O ATOM 0 H SER A 19 34.317 40.953 1.382 1.00 0.00 H new ATOM 0 HA SER A 19 31.941 39.631 2.294 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.674 38.608 1.331 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.273 37.580 1.557 1.00 0.00 H new ATOM 0 HG SER A 19 33.492 38.291 -0.646 1.00 0.00 H new ATOM 301 N GLY A 20 34.440 39.289 4.439 1.00 0.00 N ATOM 302 CA GLY A 20 34.723 38.868 5.831 1.00 0.00 C ATOM 303 C GLY A 20 35.393 37.490 5.964 1.00 0.00 C ATOM 304 O GLY A 20 35.489 36.707 5.007 1.00 0.00 O ATOM 0 H GLY A 20 35.230 39.747 3.985 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.365 39.615 6.298 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.787 38.857 6.390 1.00 0.00 H new ATOM 308 N GLU A 21 35.797 37.210 7.225 1.00 0.00 N ATOM 309 CA GLU A 21 36.496 35.945 7.663 1.00 0.00 C ATOM 310 C GLU A 21 36.068 34.600 6.980 1.00 0.00 C ATOM 311 O GLU A 21 36.966 33.816 6.655 1.00 0.00 O ATOM 312 CB GLU A 21 36.493 35.812 9.226 1.00 0.00 C ATOM 313 CG GLU A 21 37.370 36.773 10.071 1.00 0.00 C ATOM 314 CD GLU A 21 38.867 36.462 10.044 1.00 0.00 C ATOM 315 OE1 GLU A 21 39.623 36.848 9.153 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.254 35.709 11.121 1.00 0.00 O ATOM 0 H GLU A 21 35.650 37.862 7.995 1.00 0.00 H new ATOM 0 HA GLU A 21 37.510 36.089 7.291 1.00 0.00 H new ATOM 0 HB2 GLU A 21 35.463 35.927 9.563 1.00 0.00 H new ATOM 0 HB3 GLU A 21 36.796 34.793 9.469 1.00 0.00 H new ATOM 0 HG2 GLU A 21 37.218 37.791 9.713 1.00 0.00 H new ATOM 0 HG3 GLU A 21 37.025 36.744 11.105 1.00 0.00 H new ATOM 324 N ARG A 22 34.751 34.362 6.773 1.00 0.00 N ATOM 325 CA ARG A 22 34.233 33.143 6.079 1.00 0.00 C ATOM 326 C ARG A 22 33.372 33.589 4.844 1.00 0.00 C ATOM 327 O ARG A 22 32.158 33.341 4.784 1.00 0.00 O ATOM 328 CB ARG A 22 33.506 32.189 7.085 1.00 0.00 C ATOM 329 CG ARG A 22 34.350 31.366 8.104 1.00 0.00 C ATOM 330 CD ARG A 22 35.081 30.098 7.605 1.00 0.00 C ATOM 331 NE ARG A 22 36.326 30.408 6.841 1.00 0.00 N ATOM 332 CZ ARG A 22 37.593 30.454 7.334 1.00 0.00 C ATOM 333 NH1 ARG A 22 37.953 30.231 8.606 1.00 0.00 N ATOM 334 NH2 ARG A 22 38.557 30.748 6.481 1.00 0.00 N ATOM 0 H ARG A 22 34.016 35.001 7.077 1.00 0.00 H new ATOM 0 HA ARG A 22 35.052 32.541 5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.800 32.792 7.656 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.919 31.481 6.499 1.00 0.00 H new ATOM 0 HG2 ARG A 22 35.099 32.034 8.530 1.00 0.00 H new ATOM 0 HG3 ARG A 22 33.689 31.068 8.918 1.00 0.00 H new ATOM 0 HD2 ARG A 22 35.332 29.469 8.459 1.00 0.00 H new ATOM 0 HD3 ARG A 22 34.407 29.521 6.972 1.00 0.00 H new ATOM 0 HE ARG A 22 36.215 30.606 5.847 1.00 0.00 H new ATOM 0 HH11 ARG A 22 37.245 30.002 9.304 1.00 0.00 H new ATOM 0 HH12 ARG A 22 38.935 30.290 8.876 1.00 0.00 H new ATOM 0 HH21 ARG A 22 38.334 30.928 5.502 1.00 0.00 H new ATOM 0 HH22 ARG A 22 39.524 30.795 6.801 1.00 0.00 H new ATOM 348 N GLY A 23 34.037 34.232 3.848 1.00 0.00 N ATOM 349 CA GLY A 23 33.385 34.710 2.610 1.00 0.00 C ATOM 350 C GLY A 23 34.414 34.808 1.479 1.00 0.00 C ATOM 351 O GLY A 23 35.019 35.872 1.310 1.00 0.00 O ATOM 0 H GLY A 23 35.037 34.431 3.885 1.00 0.00 H new ATOM 0 HA2 GLY A 23 32.583 34.029 2.325 1.00 0.00 H new ATOM 0 HA3 GLY A 23 32.929 35.685 2.783 1.00 0.00 H new ATOM 355 N PHE A 24 34.594 33.695 0.736 1.00 0.00 N ATOM 356 CA PHE A 24 35.548 33.597 -0.401 1.00 0.00 C ATOM 357 C PHE A 24 34.780 32.887 -1.547 1.00 0.00 C ATOM 358 O PHE A 24 34.340 31.742 -1.374 1.00 0.00 O ATOM 359 CB PHE A 24 36.818 32.819 0.037 1.00 0.00 C ATOM 360 CG PHE A 24 37.995 32.877 -0.964 1.00 0.00 C ATOM 361 CD1 PHE A 24 38.939 33.897 -0.896 1.00 0.00 C ATOM 362 CD2 PHE A 24 38.127 31.903 -1.948 1.00 0.00 C ATOM 363 CE1 PHE A 24 39.986 33.940 -1.795 1.00 0.00 C ATOM 364 CE2 PHE A 24 39.178 31.952 -2.842 1.00 0.00 C ATOM 365 CZ PHE A 24 40.106 32.969 -2.767 1.00 0.00 C ATOM 0 H PHE A 24 34.080 32.830 0.906 1.00 0.00 H new ATOM 0 HA PHE A 24 35.896 34.573 -0.738 1.00 0.00 H new ATOM 0 HB2 PHE A 24 37.155 33.214 0.995 1.00 0.00 H new ATOM 0 HB3 PHE A 24 36.549 31.775 0.199 1.00 0.00 H new ATOM 0 HD1 PHE A 24 38.852 34.659 -0.136 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.403 31.104 -2.013 1.00 0.00 H new ATOM 0 HE1 PHE A 24 40.713 34.736 -1.737 1.00 0.00 H new ATOM 0 HE2 PHE A 24 39.274 31.191 -3.603 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.926 33.005 -3.469 1.00 0.00 H new ATOM 375 N PHE A 25 34.640 33.583 -2.693 1.00 0.00 N ATOM 376 CA PHE A 25 33.934 33.066 -3.898 1.00 0.00 C ATOM 377 C PHE A 25 34.962 33.096 -5.057 1.00 0.00 C ATOM 378 O PHE A 25 35.487 34.167 -5.391 1.00 0.00 O ATOM 379 CB PHE A 25 32.690 33.930 -4.235 1.00 0.00 C ATOM 380 CG PHE A 25 31.497 33.775 -3.264 1.00 0.00 C ATOM 381 CD1 PHE A 25 30.519 32.810 -3.485 1.00 0.00 C ATOM 382 CD2 PHE A 25 31.385 34.604 -2.152 1.00 0.00 C ATOM 383 CE1 PHE A 25 29.455 32.682 -2.614 1.00 0.00 C ATOM 384 CE2 PHE A 25 30.319 34.468 -1.285 1.00 0.00 C ATOM 385 CZ PHE A 25 29.355 33.509 -1.515 1.00 0.00 C ATOM 0 H PHE A 25 35.013 34.524 -2.816 1.00 0.00 H new ATOM 0 HA PHE A 25 33.566 32.054 -3.727 1.00 0.00 H new ATOM 0 HB2 PHE A 25 32.990 34.978 -4.253 1.00 0.00 H new ATOM 0 HB3 PHE A 25 32.354 33.678 -5.241 1.00 0.00 H new ATOM 0 HD1 PHE A 25 30.593 32.158 -4.342 1.00 0.00 H new ATOM 0 HD2 PHE A 25 32.136 35.358 -1.966 1.00 0.00 H new ATOM 0 HE1 PHE A 25 28.699 31.932 -2.794 1.00 0.00 H new ATOM 0 HE2 PHE A 25 30.240 35.115 -0.424 1.00 0.00 H new ATOM 0 HZ PHE A 25 28.522 33.406 -0.835 1.00 0.00 H new