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 49.890 33.423 -3.853 1.00 0.00 N ATOM 119 CA GLY A 8 49.305 34.682 -4.367 1.00 0.00 C ATOM 120 C GLY A 8 48.550 35.427 -3.261 1.00 0.00 C ATOM 121 O GLY A 8 47.337 35.232 -3.129 1.00 0.00 O ATOM 0 HA2 GLY A 8 50.095 35.318 -4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 8 48.627 34.462 -5.191 1.00 0.00 H new ATOM 125 N SER A 9 49.287 36.259 -2.498 1.00 0.00 N ATOM 126 CA SER A 9 48.723 37.067 -1.380 1.00 0.00 C ATOM 127 C SER A 9 47.900 38.330 -1.754 1.00 0.00 C ATOM 128 O SER A 9 46.965 38.613 -0.998 1.00 0.00 O ATOM 129 CB SER A 9 49.860 37.438 -0.419 1.00 0.00 C ATOM 130 OG SER A 9 50.790 38.297 -1.064 1.00 0.00 O ATOM 0 H SER A 9 50.289 36.395 -2.633 1.00 0.00 H new ATOM 0 HA SER A 9 47.978 36.419 -0.919 1.00 0.00 H new ATOM 0 HB2 SER A 9 49.453 37.930 0.465 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.365 36.535 -0.077 1.00 0.00 H new ATOM 0 HG SER A 9 51.509 38.528 -0.440 1.00 0.00 H new ATOM 136 N HIS A 10 48.197 39.076 -2.858 1.00 0.00 N ATOM 137 CA HIS A 10 47.432 40.300 -3.283 1.00 0.00 C ATOM 138 C HIS A 10 45.886 40.071 -3.468 1.00 0.00 C ATOM 139 O HIS A 10 45.113 40.840 -2.881 1.00 0.00 O ATOM 140 CB HIS A 10 48.149 40.943 -4.504 1.00 0.00 C ATOM 141 CG HIS A 10 47.748 42.380 -4.798 1.00 0.00 C ATOM 142 ND1 HIS A 10 48.318 43.489 -4.198 1.00 0.00 N ATOM 143 CD2 HIS A 10 46.754 42.770 -5.708 1.00 0.00 C ATOM 144 CE1 HIS A 10 47.602 44.481 -4.814 1.00 0.00 C ATOM 145 NE2 HIS A 10 46.643 44.150 -5.734 1.00 0.00 N ATOM 0 H HIS A 10 48.972 38.850 -3.482 1.00 0.00 H new ATOM 0 HA HIS A 10 47.449 41.020 -2.465 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.225 40.909 -4.334 1.00 0.00 H new ATOM 0 HB3 HIS A 10 47.946 40.337 -5.387 1.00 0.00 H new ATOM 0 HD2 HIS A 10 46.161 42.091 -6.303 1.00 0.00 H new ATOM 0 HE1 HIS A 10 47.792 45.517 -4.576 1.00 0.00 H new ATOM 0 HE2 HIS A 10 46.024 44.748 -6.281 1.00 0.00 H new ATOM 154 N LEU A 11 45.460 39.001 -4.202 1.00 0.00 N ATOM 155 CA LEU A 11 44.030 38.625 -4.409 1.00 0.00 C ATOM 156 C LEU A 11 43.379 38.250 -3.032 1.00 0.00 C ATOM 157 O LEU A 11 42.677 39.113 -2.511 1.00 0.00 O ATOM 158 CB LEU A 11 43.968 37.576 -5.591 1.00 0.00 C ATOM 159 CG LEU A 11 42.634 36.820 -5.944 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.526 37.723 -6.554 1.00 0.00 C ATOM 161 CD2 LEU A 11 42.892 35.617 -6.888 1.00 0.00 C ATOM 0 H LEU A 11 46.109 38.369 -4.671 1.00 0.00 H new ATOM 0 HA LEU A 11 43.396 39.444 -4.748 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.287 38.096 -6.494 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.719 36.814 -5.380 1.00 0.00 H new ATOM 0 HG LEU A 11 42.261 36.466 -4.983 1.00 0.00 H new ATOM 0 HD11 LEU A 11 40.642 37.121 -6.767 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.267 38.510 -5.846 1.00 0.00 H new ATOM 0 HD13 LEU A 11 41.890 38.172 -7.478 1.00 0.00 H new ATOM 0 HD21 LEU A 11 41.948 35.119 -7.110 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.342 35.972 -7.815 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.568 34.913 -6.403 1.00 0.00 H new ATOM 173 N VAL A 12 43.728 37.101 -2.399 1.00 0.00 N ATOM 174 CA VAL A 12 43.212 36.610 -1.058 1.00 0.00 C ATOM 175 C VAL A 12 43.252 37.691 0.077 1.00 0.00 C ATOM 176 O VAL A 12 42.465 37.528 1.013 1.00 0.00 O ATOM 177 CB VAL A 12 43.848 35.210 -0.630 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.085 34.484 0.521 1.00 0.00 C ATOM 179 CG2 VAL A 12 44.092 34.142 -1.753 1.00 0.00 C ATOM 0 H VAL A 12 44.401 36.454 -2.809 1.00 0.00 H new ATOM 0 HA VAL A 12 42.149 36.421 -1.210 1.00 0.00 H new ATOM 0 HB VAL A 12 44.824 35.569 -0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.583 33.542 0.750 1.00 0.00 H new ATOM 0 HG12 VAL A 12 43.079 35.116 1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 12 42.059 34.286 0.210 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.527 33.245 -1.313 1.00 0.00 H new ATOM 0 HG22 VAL A 12 43.144 33.890 -2.228 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.775 34.548 -2.499 1.00 0.00 H new ATOM 189 N GLU A 13 44.162 38.702 0.073 1.00 0.00 N ATOM 190 CA GLU A 13 44.130 39.811 1.074 1.00 0.00 C ATOM 191 C GLU A 13 42.934 40.752 0.674 1.00 0.00 C ATOM 192 O GLU A 13 41.952 40.656 1.395 1.00 0.00 O ATOM 193 CB GLU A 13 45.466 40.574 1.296 1.00 0.00 C ATOM 194 CG GLU A 13 46.608 39.807 1.994 1.00 0.00 C ATOM 195 CD GLU A 13 47.854 40.669 2.134 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.733 40.735 1.276 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.873 41.352 3.321 1.00 0.00 O ATOM 0 H GLU A 13 44.921 38.775 -0.604 1.00 0.00 H new ATOM 0 HA GLU A 13 43.977 39.373 2.060 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.829 40.910 0.325 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.251 41.468 1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.278 39.479 2.980 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.847 38.910 1.423 1.00 0.00 H new ATOM 205 N ALA A 14 42.857 41.404 -0.520 1.00 0.00 N ATOM 206 CA ALA A 14 41.750 42.338 -0.933 1.00 0.00 C ATOM 207 C ALA A 14 40.252 42.114 -0.545 1.00 0.00 C ATOM 208 O ALA A 14 39.573 43.114 -0.287 1.00 0.00 O ATOM 209 CB ALA A 14 41.816 42.260 -2.483 1.00 0.00 C ATOM 0 H ALA A 14 43.571 41.299 -1.241 1.00 0.00 H new ATOM 0 HA ALA A 14 41.955 43.262 -0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.049 42.905 -2.913 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.798 42.588 -2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.647 41.232 -2.803 1.00 0.00 H new ATOM 215 N LEU A 15 39.760 40.864 -0.502 1.00 0.00 N ATOM 216 CA LEU A 15 38.344 40.505 -0.165 1.00 0.00 C ATOM 217 C LEU A 15 37.894 40.570 1.299 1.00 0.00 C ATOM 218 O LEU A 15 36.730 40.876 1.585 1.00 0.00 O ATOM 219 CB LEU A 15 37.957 39.110 -0.823 1.00 0.00 C ATOM 220 CG LEU A 15 38.861 37.818 -0.867 1.00 0.00 C ATOM 221 CD1 LEU A 15 39.912 37.928 -1.996 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.513 37.455 0.496 1.00 0.00 C ATOM 0 H LEU A 15 40.337 40.047 -0.703 1.00 0.00 H new ATOM 0 HA LEU A 15 37.780 41.329 -0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.031 38.803 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.713 39.333 -1.862 1.00 0.00 H new ATOM 0 HG LEU A 15 38.194 36.985 -1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.526 37.028 -2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.406 38.037 -2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.546 38.797 -1.819 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.118 36.556 0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.146 38.278 0.827 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.733 37.276 1.236 1.00 0.00 H new ATOM 234 N TYR A 16 38.839 40.304 2.184 1.00 0.00 N ATOM 235 CA TYR A 16 38.731 40.374 3.659 1.00 0.00 C ATOM 236 C TYR A 16 37.915 41.547 4.356 1.00 0.00 C ATOM 237 O TYR A 16 37.369 41.360 5.447 1.00 0.00 O ATOM 238 CB TYR A 16 40.277 40.439 3.937 1.00 0.00 C ATOM 239 CG TYR A 16 41.090 41.804 3.830 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.889 42.781 2.841 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.175 41.961 4.672 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.710 43.888 2.761 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.996 43.068 4.593 1.00 0.00 C ATOM 244 CZ TYR A 16 42.761 44.035 3.640 1.00 0.00 C ATOM 245 OH TYR A 16 43.580 45.129 3.555 1.00 0.00 O ATOM 0 H TYR A 16 39.770 40.012 1.887 1.00 0.00 H new ATOM 0 HA TYR A 16 38.132 39.566 4.079 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.433 40.057 4.946 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.751 39.735 3.253 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.081 42.665 2.134 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.385 41.200 5.409 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.528 44.640 2.008 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.823 43.176 5.279 1.00 0.00 H new ATOM 0 HH TYR A 16 44.269 45.077 4.250 1.00 0.00 H new ATOM 255 N LEU A 17 37.884 42.716 3.685 1.00 0.00 N ATOM 256 CA LEU A 17 37.252 43.985 4.091 1.00 0.00 C ATOM 257 C LEU A 17 35.714 44.016 3.830 1.00 0.00 C ATOM 258 O LEU A 17 34.976 44.279 4.785 1.00 0.00 O ATOM 259 CB LEU A 17 38.146 45.115 3.410 1.00 0.00 C ATOM 260 CG LEU A 17 38.689 46.292 4.300 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.822 45.871 5.287 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.193 47.470 3.428 1.00 0.00 C ATOM 0 H LEU A 17 38.336 42.803 2.775 1.00 0.00 H new ATOM 0 HA LEU A 17 37.247 44.148 5.169 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.005 44.625 2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.562 45.555 2.602 1.00 0.00 H new ATOM 0 HG LEU A 17 37.835 46.605 4.900 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.142 46.738 5.864 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.448 45.103 5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.668 45.478 4.723 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.562 48.268 4.072 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.999 47.125 2.780 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.373 47.847 2.817 1.00 0.00 H new ATOM 274 N VAL A 18 35.242 43.754 2.580 1.00 0.00 N ATOM 275 CA VAL A 18 33.785 43.726 2.198 1.00 0.00 C ATOM 276 C VAL A 18 33.190 42.323 2.633 1.00 0.00 C ATOM 277 O VAL A 18 32.244 42.340 3.427 1.00 0.00 O ATOM 278 CB VAL A 18 33.531 44.198 0.696 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.050 44.111 0.211 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.039 45.637 0.357 1.00 0.00 C ATOM 0 H VAL A 18 35.861 43.553 1.795 1.00 0.00 H new ATOM 0 HA VAL A 18 33.215 44.478 2.743 1.00 0.00 H new ATOM 0 HB VAL A 18 34.132 43.463 0.161 1.00 0.00 H new ATOM 0 HG11 VAL A 18 31.985 44.454 -0.821 1.00 0.00 H new ATOM 0 HG12 VAL A 18 31.707 43.078 0.273 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.423 44.740 0.843 1.00 0.00 H new ATOM 0 HG21 VAL A 18 33.820 45.864 -0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.537 46.361 0.999 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.115 45.691 0.522 1.00 0.00 H new ATOM 290 N SER A 19 33.714 41.173 2.126 1.00 0.00 N ATOM 291 CA SER A 19 33.216 39.810 2.471 1.00 0.00 C ATOM 292 C SER A 19 33.471 39.314 3.933 1.00 0.00 C ATOM 293 O SER A 19 32.513 38.791 4.512 1.00 0.00 O ATOM 294 CB SER A 19 33.731 38.815 1.413 1.00 0.00 C ATOM 295 OG SER A 19 33.238 39.152 0.123 1.00 0.00 O ATOM 0 H SER A 19 34.493 41.164 1.467 1.00 0.00 H new ATOM 0 HA SER A 19 32.128 39.874 2.449 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.821 38.819 1.403 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.418 37.804 1.675 1.00 0.00 H new ATOM 0 HG SER A 19 33.577 38.510 -0.535 1.00 0.00 H new ATOM 301 N GLY A 20 34.694 39.463 4.508 1.00 0.00 N ATOM 302 CA GLY A 20 35.007 39.017 5.887 1.00 0.00 C ATOM 303 C GLY A 20 35.346 37.520 6.014 1.00 0.00 C ATOM 304 O GLY A 20 35.263 36.750 5.043 1.00 0.00 O ATOM 0 H GLY A 20 35.485 39.894 4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.849 39.600 6.261 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.155 39.239 6.529 1.00 0.00 H new ATOM 308 N GLU A 21 35.679 37.146 7.273 1.00 0.00 N ATOM 309 CA GLU A 21 36.062 35.744 7.661 1.00 0.00 C ATOM 310 C GLU A 21 34.818 34.780 7.708 1.00 0.00 C ATOM 311 O GLU A 21 34.306 34.372 8.759 1.00 0.00 O ATOM 312 CB GLU A 21 36.888 35.748 8.994 1.00 0.00 C ATOM 313 CG GLU A 21 38.344 36.282 8.995 1.00 0.00 C ATOM 314 CD GLU A 21 39.367 35.348 8.350 1.00 0.00 C ATOM 315 OE1 GLU A 21 39.804 34.338 8.900 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.731 35.773 7.100 1.00 0.00 O ATOM 0 H GLU A 21 35.693 37.799 8.056 1.00 0.00 H new ATOM 0 HA GLU A 21 36.710 35.341 6.883 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.327 36.332 9.723 1.00 0.00 H new ATOM 0 HB3 GLU A 21 36.917 34.722 9.362 1.00 0.00 H new ATOM 0 HG2 GLU A 21 38.366 37.239 8.473 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.646 36.474 10.025 1.00 0.00 H new ATOM 324 N ARG A 22 34.339 34.466 6.485 1.00 0.00 N ATOM 325 CA ARG A 22 33.176 33.599 6.150 1.00 0.00 C ATOM 326 C ARG A 22 33.240 33.225 4.625 1.00 0.00 C ATOM 327 O ARG A 22 32.943 32.062 4.330 1.00 0.00 O ATOM 328 CB ARG A 22 31.785 34.226 6.538 1.00 0.00 C ATOM 329 CG ARG A 22 30.537 33.305 6.614 1.00 0.00 C ATOM 330 CD ARG A 22 30.362 32.473 7.899 1.00 0.00 C ATOM 331 NE ARG A 22 29.125 31.654 7.821 1.00 0.00 N ATOM 332 CZ ARG A 22 28.442 31.124 8.869 1.00 0.00 C ATOM 333 NH1 ARG A 22 28.763 31.248 10.165 1.00 0.00 N ATOM 334 NH2 ARG A 22 27.360 30.423 8.585 1.00 0.00 N ATOM 0 H ARG A 22 34.782 34.835 5.643 1.00 0.00 H new ATOM 0 HA ARG A 22 33.251 32.696 6.756 1.00 0.00 H new ATOM 0 HB2 ARG A 22 31.900 34.705 7.511 1.00 0.00 H new ATOM 0 HB3 ARG A 22 31.568 35.015 5.818 1.00 0.00 H new ATOM 0 HG2 ARG A 22 29.650 33.925 6.488 1.00 0.00 H new ATOM 0 HG3 ARG A 22 30.569 32.619 5.768 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.227 31.825 8.041 1.00 0.00 H new ATOM 0 HD3 ARG A 22 30.314 33.134 8.764 1.00 0.00 H new ATOM 0 HE ARG A 22 28.752 31.472 6.889 1.00 0.00 H new ATOM 0 HH11 ARG A 22 29.589 31.781 10.437 1.00 0.00 H new ATOM 0 HH12 ARG A 22 28.181 30.809 10.879 1.00 0.00 H new ATOM 0 HH21 ARG A 22 27.072 30.300 7.614 1.00 0.00 H new ATOM 0 HH22 ARG A 22 26.812 30.004 9.336 1.00 0.00 H new ATOM 348 N GLY A 23 33.585 34.169 3.697 1.00 0.00 N ATOM 349 CA GLY A 23 33.646 33.895 2.244 1.00 0.00 C ATOM 350 C GLY A 23 34.965 33.259 1.787 1.00 0.00 C ATOM 351 O GLY A 23 35.844 33.978 1.301 1.00 0.00 O ATOM 0 H GLY A 23 33.825 35.130 3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 23 32.822 33.234 1.974 1.00 0.00 H new ATOM 0 HA3 GLY A 23 33.497 34.829 1.701 1.00 0.00 H new ATOM 355 N PHE A 24 35.064 31.923 1.952 1.00 0.00 N ATOM 356 CA PHE A 24 36.252 31.117 1.556 1.00 0.00 C ATOM 357 C PHE A 24 35.687 29.768 1.044 1.00 0.00 C ATOM 358 O PHE A 24 35.049 29.032 1.810 1.00 0.00 O ATOM 359 CB PHE A 24 37.250 30.902 2.729 1.00 0.00 C ATOM 360 CG PHE A 24 38.092 32.147 3.090 1.00 0.00 C ATOM 361 CD1 PHE A 24 39.314 32.383 2.466 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.642 33.051 4.047 1.00 0.00 C ATOM 363 CE1 PHE A 24 40.060 33.499 2.788 1.00 0.00 C ATOM 364 CE2 PHE A 24 38.395 34.165 4.363 1.00 0.00 C ATOM 365 CZ PHE A 24 39.601 34.390 3.734 1.00 0.00 C ATOM 0 H PHE A 24 34.319 31.363 2.367 1.00 0.00 H new ATOM 0 HA PHE A 24 36.829 31.636 0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.692 30.588 3.611 1.00 0.00 H new ATOM 0 HB3 PHE A 24 37.924 30.085 2.471 1.00 0.00 H new ATOM 0 HD1 PHE A 24 39.681 31.688 1.725 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.699 32.881 4.545 1.00 0.00 H new ATOM 0 HE1 PHE A 24 41.006 33.674 2.297 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.038 34.863 5.106 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.185 35.264 3.982 1.00 0.00 H new ATOM 375 N PHE A 25 35.923 29.474 -0.253 1.00 0.00 N ATOM 376 CA PHE A 25 35.461 28.227 -0.935 1.00 0.00 C ATOM 377 C PHE A 25 36.650 27.483 -1.635 1.00 0.00 C ATOM 378 O PHE A 25 36.863 26.317 -1.282 1.00 0.00 O ATOM 379 CB PHE A 25 34.228 28.554 -1.832 1.00 0.00 C ATOM 380 CG PHE A 25 33.471 27.323 -2.378 1.00 0.00 C ATOM 381 CD1 PHE A 25 32.432 26.747 -1.654 1.00 0.00 C ATOM 382 CD2 PHE A 25 33.822 26.770 -3.606 1.00 0.00 C ATOM 383 CE1 PHE A 25 31.762 25.646 -2.150 1.00 0.00 C ATOM 384 CE2 PHE A 25 33.146 25.670 -4.095 1.00 0.00 C ATOM 385 CZ PHE A 25 32.118 25.108 -3.369 1.00 0.00 C ATOM 0 H PHE A 25 36.444 30.097 -0.870 1.00 0.00 H new ATOM 0 HA PHE A 25 35.105 27.496 -0.209 1.00 0.00 H new ATOM 0 HB2 PHE A 25 33.531 29.164 -1.257 1.00 0.00 H new ATOM 0 HB3 PHE A 25 34.561 29.159 -2.675 1.00 0.00 H new ATOM 0 HD1 PHE A 25 32.148 27.163 -0.699 1.00 0.00 H new ATOM 0 HD2 PHE A 25 34.628 27.204 -4.180 1.00 0.00 H new ATOM 0 HE1 PHE A 25 30.957 25.205 -1.581 1.00 0.00 H new ATOM 0 HE2 PHE A 25 33.424 25.248 -5.050 1.00 0.00 H new ATOM 0 HZ PHE A 25 31.592 24.247 -3.754 1.00 0.00 H new