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 -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 118 N GLY A 8 49.740 33.531 -4.384 1.00 0.00 N ATOM 119 CA GLY A 8 49.194 34.853 -4.745 1.00 0.00 C ATOM 120 C GLY A 8 48.459 35.482 -3.558 1.00 0.00 C ATOM 121 O GLY A 8 47.244 35.295 -3.441 1.00 0.00 O ATOM 0 HA2 GLY A 8 50.002 35.509 -5.067 1.00 0.00 H new ATOM 0 HA3 GLY A 8 48.511 34.751 -5.588 1.00 0.00 H new ATOM 125 N SER A 9 49.212 36.211 -2.710 1.00 0.00 N ATOM 126 CA SER A 9 48.664 36.897 -1.503 1.00 0.00 C ATOM 127 C SER A 9 47.862 38.207 -1.754 1.00 0.00 C ATOM 128 O SER A 9 46.886 38.398 -1.020 1.00 0.00 O ATOM 129 CB SER A 9 49.806 37.135 -0.500 1.00 0.00 C ATOM 130 OG SER A 9 50.388 35.901 -0.099 1.00 0.00 O ATOM 0 H SER A 9 50.215 36.346 -2.834 1.00 0.00 H new ATOM 0 HA SER A 9 47.912 36.218 -1.101 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.567 37.772 -0.952 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.425 37.664 0.374 1.00 0.00 H new ATOM 0 HG SER A 9 51.113 36.073 0.537 1.00 0.00 H new ATOM 136 N HIS A 10 48.221 39.088 -2.734 1.00 0.00 N ATOM 137 CA HIS A 10 47.478 40.360 -3.041 1.00 0.00 C ATOM 138 C HIS A 10 45.933 40.213 -3.277 1.00 0.00 C ATOM 139 O HIS A 10 45.167 40.935 -2.623 1.00 0.00 O ATOM 140 CB HIS A 10 48.219 41.183 -4.130 1.00 0.00 C ATOM 141 CG HIS A 10 48.249 40.620 -5.548 1.00 0.00 C ATOM 142 ND1 HIS A 10 47.345 40.954 -6.541 1.00 0.00 N ATOM 143 CD2 HIS A 10 49.197 39.707 -6.033 1.00 0.00 C ATOM 144 CE1 HIS A 10 47.839 40.195 -7.570 1.00 0.00 C ATOM 145 NE2 HIS A 10 48.945 39.414 -7.362 1.00 0.00 N ATOM 0 H HIS A 10 49.032 38.941 -3.335 1.00 0.00 H new ATOM 0 HA HIS A 10 47.497 40.942 -2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 10 47.762 42.172 -4.172 1.00 0.00 H new ATOM 0 HB3 HIS A 10 49.249 41.321 -3.802 1.00 0.00 H new ATOM 0 HD2 HIS A 10 50.008 39.292 -5.452 1.00 0.00 H new ATOM 0 HE1 HIS A 10 47.360 40.213 -8.538 1.00 0.00 H new ATOM 0 HE2 HIS A 10 49.441 38.794 -8.003 1.00 0.00 H new ATOM 154 N LEU A 11 45.501 39.245 -4.136 1.00 0.00 N ATOM 155 CA LEU A 11 44.070 38.935 -4.421 1.00 0.00 C ATOM 156 C LEU A 11 43.384 38.400 -3.116 1.00 0.00 C ATOM 157 O LEU A 11 42.697 39.207 -2.494 1.00 0.00 O ATOM 158 CB LEU A 11 44.013 38.051 -5.731 1.00 0.00 C ATOM 159 CG LEU A 11 42.676 37.369 -6.203 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.590 38.362 -6.702 1.00 0.00 C ATOM 161 CD2 LEU A 11 42.935 36.300 -7.296 1.00 0.00 C ATOM 0 H LEU A 11 46.147 38.651 -4.656 1.00 0.00 H new ATOM 0 HA LEU A 11 43.460 39.804 -4.666 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.356 38.680 -6.553 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.749 37.256 -5.609 1.00 0.00 H new ATOM 0 HG LEU A 11 42.282 36.895 -5.304 1.00 0.00 H new ATOM 0 HD11 LEU A 11 40.703 37.807 -7.008 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.329 39.050 -5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 11 41.976 38.926 -7.551 1.00 0.00 H new ATOM 0 HD21 LEU A 11 41.989 35.851 -7.597 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.405 36.770 -8.160 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.594 35.527 -6.900 1.00 0.00 H new ATOM 173 N VAL A 12 43.693 37.169 -2.631 1.00 0.00 N ATOM 174 CA VAL A 12 43.144 36.523 -1.372 1.00 0.00 C ATOM 175 C VAL A 12 43.189 37.446 -0.107 1.00 0.00 C ATOM 176 O VAL A 12 42.388 37.181 0.794 1.00 0.00 O ATOM 177 CB VAL A 12 43.746 35.066 -1.118 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.946 34.214 -0.084 1.00 0.00 C ATOM 179 CG2 VAL A 12 43.998 34.147 -2.363 1.00 0.00 C ATOM 0 H VAL A 12 44.356 36.562 -3.113 1.00 0.00 H new ATOM 0 HA VAL A 12 42.080 36.381 -1.562 1.00 0.00 H new ATOM 0 HB VAL A 12 44.721 35.360 -0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.421 33.240 0.030 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.934 34.727 0.878 1.00 0.00 H new ATOM 0 HG13 VAL A 12 41.923 34.080 -0.437 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.407 33.192 -2.033 1.00 0.00 H new ATOM 0 HG22 VAL A 12 43.057 33.977 -2.886 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.705 34.632 -3.036 1.00 0.00 H new ATOM 189 N GLU A 13 44.120 38.427 0.029 1.00 0.00 N ATOM 190 CA GLU A 13 44.096 39.401 1.161 1.00 0.00 C ATOM 191 C GLU A 13 42.924 40.407 0.860 1.00 0.00 C ATOM 192 O GLU A 13 41.906 40.204 1.508 1.00 0.00 O ATOM 193 CB GLU A 13 45.448 40.096 1.491 1.00 0.00 C ATOM 194 CG GLU A 13 46.561 39.221 2.101 1.00 0.00 C ATOM 195 CD GLU A 13 47.828 40.026 2.352 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.169 40.424 3.465 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.529 40.250 1.197 1.00 0.00 O ATOM 0 H GLU A 13 44.892 38.567 -0.623 1.00 0.00 H new ATOM 0 HA GLU A 13 43.919 38.855 2.088 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.833 40.540 0.573 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.247 40.916 2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.212 38.788 3.038 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.783 38.392 1.429 1.00 0.00 H new ATOM 205 N ALA A 14 42.903 41.226 -0.229 1.00 0.00 N ATOM 206 CA ALA A 14 41.832 42.235 -0.547 1.00 0.00 C ATOM 207 C ALA A 14 40.315 42.005 -0.254 1.00 0.00 C ATOM 208 O ALA A 14 39.650 42.989 0.086 1.00 0.00 O ATOM 209 CB ALA A 14 41.955 42.361 -2.090 1.00 0.00 C ATOM 0 H ALA A 14 43.643 41.209 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 14 42.036 43.068 0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.219 43.077 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.956 42.706 -2.348 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.776 41.389 -2.550 1.00 0.00 H new ATOM 215 N LEU A 15 39.787 40.775 -0.375 1.00 0.00 N ATOM 216 CA LEU A 15 38.348 40.430 -0.134 1.00 0.00 C ATOM 217 C LEU A 15 37.849 40.363 1.315 1.00 0.00 C ATOM 218 O LEU A 15 36.692 40.697 1.599 1.00 0.00 O ATOM 219 CB LEU A 15 37.947 39.120 -0.944 1.00 0.00 C ATOM 220 CG LEU A 15 38.828 37.823 -1.114 1.00 0.00 C ATOM 221 CD1 LEU A 15 39.892 38.032 -2.217 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.460 37.312 0.209 1.00 0.00 C ATOM 0 H LEU A 15 40.347 39.967 -0.648 1.00 0.00 H new ATOM 0 HA LEU A 15 37.822 41.306 -0.512 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.008 38.781 -0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.724 39.458 -1.956 1.00 0.00 H new ATOM 0 HG LEU A 15 38.150 37.029 -1.426 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.491 37.127 -2.321 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.397 38.250 -3.163 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.539 38.866 -1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.050 36.418 0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.104 38.086 0.627 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.670 37.073 0.921 1.00 0.00 H new ATOM 234 N TYR A 16 38.751 39.959 2.192 1.00 0.00 N ATOM 235 CA TYR A 16 38.599 39.871 3.661 1.00 0.00 C ATOM 236 C TYR A 16 37.794 40.992 4.451 1.00 0.00 C ATOM 237 O TYR A 16 37.123 40.694 5.441 1.00 0.00 O ATOM 238 CB TYR A 16 40.139 39.838 3.983 1.00 0.00 C ATOM 239 CG TYR A 16 41.025 41.161 4.016 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.910 42.231 3.111 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.130 41.149 4.849 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.863 43.229 3.060 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.071 42.159 4.815 1.00 0.00 C ATOM 244 CZ TYR A 16 42.941 43.197 3.917 1.00 0.00 C ATOM 245 OH TYR A 16 43.887 44.186 3.870 1.00 0.00 O ATOM 0 H TYR A 16 39.678 39.660 1.891 1.00 0.00 H new ATOM 0 HA TYR A 16 37.962 39.048 3.984 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.246 39.365 4.959 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.598 39.171 3.253 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.062 42.273 2.444 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.259 40.331 5.542 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.763 44.035 2.348 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.911 42.136 5.494 1.00 0.00 H new ATOM 0 HH TYR A 16 44.578 44.010 4.543 1.00 0.00 H new ATOM 255 N LEU A 17 37.913 42.243 3.967 1.00 0.00 N ATOM 256 CA LEU A 17 37.320 43.489 4.483 1.00 0.00 C ATOM 257 C LEU A 17 35.840 43.731 4.063 1.00 0.00 C ATOM 258 O LEU A 17 35.013 43.944 4.957 1.00 0.00 O ATOM 259 CB LEU A 17 38.382 44.626 4.122 1.00 0.00 C ATOM 260 CG LEU A 17 39.227 45.374 5.212 1.00 0.00 C ATOM 261 CD1 LEU A 17 38.423 46.352 6.096 1.00 0.00 C ATOM 262 CD2 LEU A 17 40.167 44.491 6.076 1.00 0.00 C ATOM 0 H LEU A 17 38.474 42.422 3.134 1.00 0.00 H new ATOM 0 HA LEU A 17 37.171 43.462 5.562 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.095 44.177 3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.840 45.393 3.568 1.00 0.00 H new ATOM 0 HG LEU A 17 39.885 45.972 4.582 1.00 0.00 H new ATOM 0 HD11 LEU A 17 39.090 46.821 6.819 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.969 47.120 5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.642 45.806 6.625 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.698 45.118 6.793 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.577 43.747 6.612 1.00 0.00 H new ATOM 0 HD23 LEU A 17 40.887 43.987 5.431 1.00 0.00 H new ATOM 274 N VAL A 18 35.512 43.697 2.744 1.00 0.00 N ATOM 275 CA VAL A 18 34.124 43.910 2.195 1.00 0.00 C ATOM 276 C VAL A 18 33.276 42.589 2.399 1.00 0.00 C ATOM 277 O VAL A 18 32.222 42.697 3.037 1.00 0.00 O ATOM 278 CB VAL A 18 34.132 44.540 0.730 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.727 44.735 0.076 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.886 45.904 0.596 1.00 0.00 C ATOM 0 H VAL A 18 36.203 43.520 2.015 1.00 0.00 H new ATOM 0 HA VAL A 18 33.605 44.683 2.762 1.00 0.00 H new ATOM 0 HB VAL A 18 34.678 43.763 0.195 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.845 45.169 -0.917 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.227 43.770 -0.007 1.00 0.00 H new ATOM 0 HG13 VAL A 18 32.127 45.402 0.695 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.834 46.248 -0.437 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.421 46.643 1.249 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.929 45.773 0.883 1.00 0.00 H new ATOM 290 N SER A 19 33.710 41.409 1.880 1.00 0.00 N ATOM 291 CA SER A 19 32.971 40.118 2.013 1.00 0.00 C ATOM 292 C SER A 19 32.703 39.567 3.453 1.00 0.00 C ATOM 293 O SER A 19 31.581 39.094 3.666 1.00 0.00 O ATOM 294 CB SER A 19 33.660 39.074 1.113 1.00 0.00 C ATOM 295 OG SER A 19 32.891 37.880 1.057 1.00 0.00 O ATOM 0 H SER A 19 34.582 41.323 1.357 1.00 0.00 H new ATOM 0 HA SER A 19 31.954 40.336 1.687 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.788 39.479 0.109 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.656 38.854 1.498 1.00 0.00 H new ATOM 0 HG SER A 19 33.460 37.138 0.764 1.00 0.00 H new ATOM 301 N GLY A 20 33.677 39.622 4.397 1.00 0.00 N ATOM 302 CA GLY A 20 33.509 39.128 5.787 1.00 0.00 C ATOM 303 C GLY A 20 34.437 37.948 6.128 1.00 0.00 C ATOM 304 O GLY A 20 34.931 37.234 5.244 1.00 0.00 O ATOM 0 H GLY A 20 34.602 40.011 4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.701 39.945 6.482 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.473 38.822 5.934 1.00 0.00 H new ATOM 308 N GLU A 21 34.595 37.724 7.452 1.00 0.00 N ATOM 309 CA GLU A 21 35.458 36.642 8.056 1.00 0.00 C ATOM 310 C GLU A 21 35.468 35.231 7.366 1.00 0.00 C ATOM 311 O GLU A 21 36.548 34.632 7.314 1.00 0.00 O ATOM 312 CB GLU A 21 35.175 36.494 9.589 1.00 0.00 C ATOM 313 CG GLU A 21 35.683 37.615 10.527 1.00 0.00 C ATOM 314 CD GLU A 21 35.285 37.374 11.977 1.00 0.00 C ATOM 315 OE1 GLU A 21 34.166 37.622 12.423 1.00 0.00 O ATOM 316 OE2 GLU A 21 36.318 36.854 12.712 1.00 0.00 O ATOM 0 H GLU A 21 34.125 38.291 8.157 1.00 0.00 H new ATOM 0 HA GLU A 21 36.465 37.015 7.867 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.097 36.407 9.724 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.615 35.554 9.922 1.00 0.00 H new ATOM 0 HG2 GLU A 21 36.769 37.682 10.456 1.00 0.00 H new ATOM 0 HG3 GLU A 21 35.282 38.573 10.196 1.00 0.00 H new ATOM 324 N ARG A 22 34.313 34.735 6.861 1.00 0.00 N ATOM 325 CA ARG A 22 34.205 33.415 6.158 1.00 0.00 C ATOM 326 C ARG A 22 34.772 33.423 4.696 1.00 0.00 C ATOM 327 O ARG A 22 35.387 32.412 4.341 1.00 0.00 O ATOM 328 CB ARG A 22 32.743 32.866 6.184 1.00 0.00 C ATOM 329 CG ARG A 22 32.214 32.316 7.540 1.00 0.00 C ATOM 330 CD ARG A 22 30.755 31.816 7.553 1.00 0.00 C ATOM 331 NE ARG A 22 29.747 32.913 7.631 1.00 0.00 N ATOM 332 CZ ARG A 22 28.433 32.777 7.947 1.00 0.00 C ATOM 333 NH1 ARG A 22 27.807 31.630 8.246 1.00 0.00 N ATOM 334 NH2 ARG A 22 27.705 33.877 7.960 1.00 0.00 N ATOM 0 H ARG A 22 33.425 35.232 6.925 1.00 0.00 H new ATOM 0 HA ARG A 22 34.843 32.737 6.725 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.076 33.665 5.860 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.668 32.069 5.444 1.00 0.00 H new ATOM 0 HG2 ARG A 22 32.860 31.495 7.851 1.00 0.00 H new ATOM 0 HG3 ARG A 22 32.313 33.101 8.290 1.00 0.00 H new ATOM 0 HD2 ARG A 22 30.573 31.230 6.652 1.00 0.00 H new ATOM 0 HD3 ARG A 22 30.617 31.146 8.402 1.00 0.00 H new ATOM 0 HE ARG A 22 30.076 33.857 7.427 1.00 0.00 H new ATOM 0 HH11 ARG A 22 28.326 30.752 8.249 1.00 0.00 H new ATOM 0 HH12 ARG A 22 26.812 31.636 8.470 1.00 0.00 H new ATOM 0 HH21 ARG A 22 28.134 34.775 7.739 1.00 0.00 H new ATOM 0 HH22 ARG A 22 26.713 33.829 8.191 1.00 0.00 H new ATOM 348 N GLY A 23 34.563 34.491 3.876 1.00 0.00 N ATOM 349 CA GLY A 23 35.069 34.566 2.485 1.00 0.00 C ATOM 350 C GLY A 23 34.159 33.846 1.467 1.00 0.00 C ATOM 351 O GLY A 23 33.559 32.813 1.790 1.00 0.00 O ATOM 0 H GLY A 23 34.041 35.318 4.164 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.168 35.613 2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 23 36.066 34.128 2.444 1.00 0.00 H new ATOM 355 N PHE A 24 34.101 34.403 0.240 1.00 0.00 N ATOM 356 CA PHE A 24 33.285 33.861 -0.885 1.00 0.00 C ATOM 357 C PHE A 24 34.049 32.741 -1.660 1.00 0.00 C ATOM 358 O PHE A 24 35.278 32.816 -1.794 1.00 0.00 O ATOM 359 CB PHE A 24 32.780 35.023 -1.789 1.00 0.00 C ATOM 360 CG PHE A 24 33.811 35.833 -2.617 1.00 0.00 C ATOM 361 CD1 PHE A 24 34.257 35.353 -3.844 1.00 0.00 C ATOM 362 CD2 PHE A 24 34.312 37.039 -2.142 1.00 0.00 C ATOM 363 CE1 PHE A 24 35.182 36.069 -4.578 1.00 0.00 C ATOM 364 CE2 PHE A 24 35.232 37.752 -2.884 1.00 0.00 C ATOM 365 CZ PHE A 24 35.669 37.267 -4.099 1.00 0.00 C ATOM 0 H PHE A 24 34.619 35.246 -0.008 1.00 0.00 H new ATOM 0 HA PHE A 24 32.398 33.372 -0.483 1.00 0.00 H new ATOM 0 HB2 PHE A 24 32.053 34.606 -2.486 1.00 0.00 H new ATOM 0 HB3 PHE A 24 32.244 35.726 -1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 24 33.878 34.416 -4.224 1.00 0.00 H new ATOM 0 HD2 PHE A 24 33.980 37.420 -1.188 1.00 0.00 H new ATOM 0 HE1 PHE A 24 35.525 35.690 -5.529 1.00 0.00 H new ATOM 0 HE2 PHE A 24 35.611 38.693 -2.512 1.00 0.00 H new ATOM 0 HZ PHE A 24 36.392 37.825 -4.675 1.00 0.00 H new ATOM 375 N PHE A 25 33.301 31.740 -2.187 1.00 0.00 N ATOM 376 CA PHE A 25 33.865 30.593 -2.959 1.00 0.00 C ATOM 377 C PHE A 25 34.074 31.024 -4.437 1.00 0.00 C ATOM 378 O PHE A 25 33.142 31.551 -5.056 1.00 0.00 O ATOM 379 CB PHE A 25 32.923 29.363 -2.904 1.00 0.00 C ATOM 380 CG PHE A 25 32.828 28.661 -1.528 1.00 0.00 C ATOM 381 CD1 PHE A 25 33.718 27.650 -1.178 1.00 0.00 C ATOM 382 CD2 PHE A 25 31.850 29.042 -0.616 1.00 0.00 C ATOM 383 CE1 PHE A 25 33.628 27.038 0.057 1.00 0.00 C ATOM 384 CE2 PHE A 25 31.765 28.424 0.616 1.00 0.00 C ATOM 385 CZ PHE A 25 32.653 27.424 0.953 1.00 0.00 C ATOM 0 H PHE A 25 32.286 31.701 -2.091 1.00 0.00 H new ATOM 0 HA PHE A 25 34.818 30.311 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 25 31.923 29.679 -3.202 1.00 0.00 H new ATOM 0 HB3 PHE A 25 33.260 28.635 -3.642 1.00 0.00 H new ATOM 0 HD1 PHE A 25 34.483 27.342 -1.876 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.153 29.826 -0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 25 34.323 26.255 0.322 1.00 0.00 H new ATOM 0 HE2 PHE A 25 31.001 28.725 1.318 1.00 0.00 H new ATOM 0 HZ PHE A 25 32.585 26.943 1.918 1.00 0.00 H new