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 49.678 34.593 -5.425 1.00 0.00 N ATOM 119 CA GLY A 8 50.182 35.497 -4.365 1.00 0.00 C ATOM 120 C GLY A 8 49.132 35.985 -3.349 1.00 0.00 C ATOM 121 O GLY A 8 47.936 35.686 -3.457 1.00 0.00 O ATOM 0 HA2 GLY A 8 50.975 34.983 -3.822 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.633 36.368 -4.840 1.00 0.00 H new ATOM 125 N SER A 9 49.650 36.749 -2.374 1.00 0.00 N ATOM 126 CA SER A 9 48.843 37.351 -1.275 1.00 0.00 C ATOM 127 C SER A 9 48.012 38.617 -1.623 1.00 0.00 C ATOM 128 O SER A 9 46.970 38.773 -0.980 1.00 0.00 O ATOM 129 CB SER A 9 49.776 37.646 -0.089 1.00 0.00 C ATOM 130 OG SER A 9 50.374 36.448 0.391 1.00 0.00 O ATOM 0 H SER A 9 50.643 36.974 -2.316 1.00 0.00 H new ATOM 0 HA SER A 9 48.084 36.605 -1.040 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.552 38.348 -0.396 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.213 38.124 0.713 1.00 0.00 H new ATOM 0 HG SER A 9 50.965 36.657 1.144 1.00 0.00 H new ATOM 136 N HIS A 10 48.412 39.499 -2.582 1.00 0.00 N ATOM 137 CA HIS A 10 47.652 40.740 -2.961 1.00 0.00 C ATOM 138 C HIS A 10 46.124 40.562 -3.273 1.00 0.00 C ATOM 139 O HIS A 10 45.316 41.246 -2.628 1.00 0.00 O ATOM 140 CB HIS A 10 48.433 41.561 -4.024 1.00 0.00 C ATOM 141 CG HIS A 10 48.557 40.967 -5.424 1.00 0.00 C ATOM 142 ND1 HIS A 10 49.597 40.155 -5.839 1.00 0.00 N ATOM 143 CD2 HIS A 10 47.639 41.163 -6.467 1.00 0.00 C ATOM 144 CE1 HIS A 10 49.210 39.924 -7.133 1.00 0.00 C ATOM 145 NE2 HIS A 10 48.051 40.484 -7.601 1.00 0.00 N ATOM 0 H HIS A 10 49.271 39.375 -3.118 1.00 0.00 H new ATOM 0 HA HIS A 10 47.602 41.334 -2.048 1.00 0.00 H new ATOM 0 HB2 HIS A 10 47.954 42.536 -4.114 1.00 0.00 H new ATOM 0 HB3 HIS A 10 49.439 41.734 -3.642 1.00 0.00 H new ATOM 0 HD2 HIS A 10 46.740 41.758 -6.395 1.00 0.00 H new ATOM 0 HE1 HIS A 10 49.815 39.305 -7.779 1.00 0.00 H new ATOM 0 HE2 HIS A 10 47.616 40.419 -8.521 1.00 0.00 H new ATOM 154 N LEU A 11 45.742 39.613 -4.177 1.00 0.00 N ATOM 155 CA LEU A 11 44.323 39.312 -4.534 1.00 0.00 C ATOM 156 C LEU A 11 43.591 38.695 -3.291 1.00 0.00 C ATOM 157 O LEU A 11 42.880 39.467 -2.653 1.00 0.00 O ATOM 158 CB LEU A 11 44.319 38.517 -5.897 1.00 0.00 C ATOM 159 CG LEU A 11 42.977 37.973 -6.508 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.023 39.072 -7.053 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.238 36.923 -7.618 1.00 0.00 C ATOM 0 H LEU A 11 46.413 39.033 -4.680 1.00 0.00 H new ATOM 0 HA LEU A 11 43.715 40.192 -4.746 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.773 39.165 -6.647 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.983 37.662 -5.771 1.00 0.00 H new ATOM 0 HG LEU A 11 42.469 37.505 -5.665 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.123 38.606 -7.455 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.750 39.750 -6.245 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.526 39.631 -7.842 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.287 36.570 -8.016 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.820 37.378 -8.419 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.791 36.082 -7.200 1.00 0.00 H new ATOM 173 N VAL A 12 43.873 37.434 -2.873 1.00 0.00 N ATOM 174 CA VAL A 12 43.272 36.743 -1.659 1.00 0.00 C ATOM 175 C VAL A 12 43.269 37.549 -0.326 1.00 0.00 C ATOM 176 O VAL A 12 42.441 37.221 0.529 1.00 0.00 O ATOM 177 CB VAL A 12 43.759 35.246 -1.455 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.156 34.257 -2.491 1.00 0.00 C ATOM 179 CG2 VAL A 12 45.291 35.009 -1.321 1.00 0.00 C ATOM 0 H VAL A 12 44.537 36.840 -3.369 1.00 0.00 H new ATOM 0 HA VAL A 12 42.219 36.700 -1.939 1.00 0.00 H new ATOM 0 HB VAL A 12 43.355 35.031 -0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.530 33.252 -2.295 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.069 34.262 -2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 12 43.446 34.562 -3.497 1.00 0.00 H new ATOM 0 HG21 VAL A 12 45.484 33.945 -1.187 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.793 35.358 -2.223 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.670 35.558 -0.459 1.00 0.00 H new ATOM 189 N GLU A 13 44.207 38.502 -0.098 1.00 0.00 N ATOM 190 CA GLU A 13 44.177 39.391 1.102 1.00 0.00 C ATOM 191 C GLU A 13 43.056 40.463 0.842 1.00 0.00 C ATOM 192 O GLU A 13 42.033 40.293 1.491 1.00 0.00 O ATOM 193 CB GLU A 13 45.540 40.008 1.525 1.00 0.00 C ATOM 194 CG GLU A 13 46.595 39.050 2.116 1.00 0.00 C ATOM 195 CD GLU A 13 47.879 39.784 2.481 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.595 40.348 1.655 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.135 39.736 3.827 1.00 0.00 O ATOM 0 H GLU A 13 44.993 38.678 -0.724 1.00 0.00 H new ATOM 0 HA GLU A 13 43.946 38.784 1.977 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.976 40.494 0.652 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.344 40.789 2.260 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.189 38.564 3.003 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.817 38.264 1.395 1.00 0.00 H new ATOM 205 N ALA A 14 43.077 41.334 -0.207 1.00 0.00 N ATOM 206 CA ALA A 14 42.045 42.398 -0.479 1.00 0.00 C ATOM 207 C ALA A 14 40.520 42.192 -0.199 1.00 0.00 C ATOM 208 O ALA A 14 39.883 43.158 0.235 1.00 0.00 O ATOM 209 CB ALA A 14 42.186 42.609 -2.011 1.00 0.00 C ATOM 0 H ALA A 14 43.822 41.323 -0.904 1.00 0.00 H new ATOM 0 HA ALA A 14 42.271 43.193 0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.479 43.370 -2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.201 42.932 -2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.977 41.672 -2.528 1.00 0.00 H new ATOM 215 N LEU A 15 39.963 40.991 -0.433 1.00 0.00 N ATOM 216 CA LEU A 15 38.520 40.653 -0.224 1.00 0.00 C ATOM 217 C LEU A 15 38.015 40.449 1.204 1.00 0.00 C ATOM 218 O LEU A 15 36.848 40.732 1.496 1.00 0.00 O ATOM 219 CB LEU A 15 38.099 39.432 -1.149 1.00 0.00 C ATOM 220 CG LEU A 15 38.937 38.118 -1.392 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.040 38.368 -2.445 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.514 37.475 -0.101 1.00 0.00 C ATOM 0 H LEU A 15 40.506 40.201 -0.781 1.00 0.00 H new ATOM 0 HA LEU A 15 38.017 41.576 -0.514 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.132 39.098 -0.773 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.927 39.858 -2.138 1.00 0.00 H new ATOM 0 HG LEU A 15 38.233 37.380 -1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.609 37.451 -2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.582 38.675 -3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.708 39.154 -2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.075 36.577 -0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.175 38.185 0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.697 37.210 0.570 1.00 0.00 H new ATOM 234 N TYR A 16 38.905 39.988 2.067 1.00 0.00 N ATOM 235 CA TYR A 16 38.708 39.786 3.522 1.00 0.00 C ATOM 236 C TYR A 16 37.865 40.864 4.341 1.00 0.00 C ATOM 237 O TYR A 16 37.127 40.514 5.265 1.00 0.00 O ATOM 238 CB TYR A 16 40.230 39.685 3.886 1.00 0.00 C ATOM 239 CG TYR A 16 41.121 40.982 4.097 1.00 0.00 C ATOM 240 CD1 TYR A 16 41.057 42.142 3.307 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.153 40.886 5.011 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.949 43.178 3.497 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.048 41.921 5.199 1.00 0.00 C ATOM 244 CZ TYR A 16 42.943 43.070 4.446 1.00 0.00 C ATOM 245 OH TYR A 16 43.838 44.092 4.623 1.00 0.00 O ATOM 0 H TYR A 16 39.844 39.725 1.769 1.00 0.00 H new ATOM 0 HA TYR A 16 38.064 38.948 3.787 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.298 39.101 4.804 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.705 39.099 3.100 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.300 42.224 2.541 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.262 39.982 5.591 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.868 44.075 2.901 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.831 41.830 5.937 1.00 0.00 H new ATOM 0 HH TYR A 16 44.471 43.853 5.332 1.00 0.00 H new ATOM 255 N LEU A 17 38.022 42.142 3.940 1.00 0.00 N ATOM 256 CA LEU A 17 37.379 43.363 4.462 1.00 0.00 C ATOM 257 C LEU A 17 35.939 43.554 3.876 1.00 0.00 C ATOM 258 O LEU A 17 35.011 43.733 4.669 1.00 0.00 O ATOM 259 CB LEU A 17 38.432 44.532 4.196 1.00 0.00 C ATOM 260 CG LEU A 17 38.965 45.362 5.420 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.964 44.585 6.329 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.623 46.689 4.964 1.00 0.00 C ATOM 0 H LEU A 17 38.659 42.364 3.175 1.00 0.00 H new ATOM 0 HA LEU A 17 37.168 43.331 5.531 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.294 44.092 3.695 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.978 45.232 3.495 1.00 0.00 H new ATOM 0 HG LEU A 17 38.078 45.570 6.018 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.284 45.227 7.150 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.475 43.698 6.732 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.832 44.286 5.742 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.980 47.237 5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.463 46.471 4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.890 47.294 4.431 1.00 0.00 H new ATOM 274 N VAL A 18 35.768 43.511 2.525 1.00 0.00 N ATOM 275 CA VAL A 18 34.454 43.655 1.804 1.00 0.00 C ATOM 276 C VAL A 18 33.518 42.402 1.999 1.00 0.00 C ATOM 277 O VAL A 18 32.391 42.598 2.469 1.00 0.00 O ATOM 278 CB VAL A 18 34.589 44.127 0.286 1.00 0.00 C ATOM 279 CG1 VAL A 18 35.003 45.614 0.101 1.00 0.00 C ATOM 280 CG2 VAL A 18 35.411 43.228 -0.683 1.00 0.00 C ATOM 0 H VAL A 18 36.551 43.373 1.886 1.00 0.00 H new ATOM 0 HA VAL A 18 33.946 44.487 2.292 1.00 0.00 H new ATOM 0 HB VAL A 18 33.550 44.005 -0.021 1.00 0.00 H new ATOM 0 HG11 VAL A 18 35.069 45.844 -0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 18 34.258 46.260 0.566 1.00 0.00 H new ATOM 0 HG13 VAL A 18 35.972 45.783 0.570 1.00 0.00 H new ATOM 0 HG21 VAL A 18 35.416 43.674 -1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 18 36.435 43.142 -0.319 1.00 0.00 H new ATOM 0 HG23 VAL A 18 34.959 42.237 -0.732 1.00 0.00 H new ATOM 290 N SER A 19 33.970 41.170 1.648 1.00 0.00 N ATOM 291 CA SER A 19 33.178 39.917 1.795 1.00 0.00 C ATOM 292 C SER A 19 33.029 39.364 3.248 1.00 0.00 C ATOM 293 O SER A 19 31.905 38.965 3.573 1.00 0.00 O ATOM 294 CB SER A 19 33.746 38.863 0.825 1.00 0.00 C ATOM 295 OG SER A 19 33.613 39.299 -0.523 1.00 0.00 O ATOM 0 H SER A 19 34.898 41.016 1.253 1.00 0.00 H new ATOM 0 HA SER A 19 32.149 40.169 1.537 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.796 38.681 1.052 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.222 37.917 0.960 1.00 0.00 H new ATOM 0 HG SER A 19 33.980 38.618 -1.125 1.00 0.00 H new ATOM 301 N GLY A 20 34.097 39.333 4.090 1.00 0.00 N ATOM 302 CA GLY A 20 34.041 38.820 5.476 1.00 0.00 C ATOM 303 C GLY A 20 34.734 37.455 5.513 1.00 0.00 C ATOM 304 O GLY A 20 34.174 36.489 4.984 1.00 0.00 O ATOM 0 H GLY A 20 35.023 39.666 3.820 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.533 39.514 6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.006 38.729 5.806 1.00 0.00 H new ATOM 308 N GLU A 21 35.919 37.388 6.161 1.00 0.00 N ATOM 309 CA GLU A 21 36.769 36.152 6.303 1.00 0.00 C ATOM 310 C GLU A 21 36.055 34.760 6.471 1.00 0.00 C ATOM 311 O GLU A 21 36.530 33.797 5.860 1.00 0.00 O ATOM 312 CB GLU A 21 37.841 36.423 7.413 1.00 0.00 C ATOM 313 CG GLU A 21 39.151 35.593 7.413 1.00 0.00 C ATOM 314 CD GLU A 21 40.166 35.999 6.344 1.00 0.00 C ATOM 315 OE1 GLU A 21 41.153 36.694 6.576 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.839 35.496 5.112 1.00 0.00 O ATOM 0 H GLU A 21 36.333 38.202 6.615 1.00 0.00 H new ATOM 0 HA GLU A 21 37.223 36.004 5.323 1.00 0.00 H new ATOM 0 HB2 GLU A 21 38.118 37.475 7.352 1.00 0.00 H new ATOM 0 HB3 GLU A 21 37.358 36.276 8.379 1.00 0.00 H new ATOM 0 HG2 GLU A 21 39.621 35.681 8.393 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.899 34.542 7.274 1.00 0.00 H new ATOM 324 N ARG A 22 34.962 34.680 7.266 1.00 0.00 N ATOM 325 CA ARG A 22 34.175 33.421 7.484 1.00 0.00 C ATOM 326 C ARG A 22 33.268 33.027 6.264 1.00 0.00 C ATOM 327 O ARG A 22 33.219 31.825 5.979 1.00 0.00 O ATOM 328 CB ARG A 22 33.347 33.478 8.809 1.00 0.00 C ATOM 329 CG ARG A 22 34.137 33.346 10.138 1.00 0.00 C ATOM 330 CD ARG A 22 33.269 33.458 11.399 1.00 0.00 C ATOM 331 NE ARG A 22 34.110 33.314 12.614 1.00 0.00 N ATOM 332 CZ ARG A 22 33.735 33.587 13.891 1.00 0.00 C ATOM 333 NH1 ARG A 22 32.535 34.038 14.283 1.00 0.00 N ATOM 334 NH2 ARG A 22 34.637 33.389 14.834 1.00 0.00 N ATOM 0 H ARG A 22 34.593 35.481 7.779 1.00 0.00 H new ATOM 0 HA ARG A 22 34.916 32.627 7.579 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.805 34.423 8.829 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.602 32.683 8.777 1.00 0.00 H new ATOM 0 HG2 ARG A 22 34.651 32.385 10.148 1.00 0.00 H new ATOM 0 HG3 ARG A 22 34.905 34.119 10.169 1.00 0.00 H new ATOM 0 HD2 ARG A 22 32.758 34.421 11.413 1.00 0.00 H new ATOM 0 HD3 ARG A 22 32.498 32.688 11.388 1.00 0.00 H new ATOM 0 HE ARG A 22 35.063 32.977 12.477 1.00 0.00 H new ATOM 0 HH11 ARG A 22 31.803 34.207 13.593 1.00 0.00 H new ATOM 0 HH12 ARG A 22 32.354 34.212 15.271 1.00 0.00 H new ATOM 0 HH21 ARG A 22 35.566 33.046 14.588 1.00 0.00 H new ATOM 0 HH22 ARG A 22 34.406 33.579 15.809 1.00 0.00 H new ATOM 348 N GLY A 23 32.567 33.979 5.590 1.00 0.00 N ATOM 349 CA GLY A 23 31.697 33.686 4.432 1.00 0.00 C ATOM 350 C GLY A 23 32.468 33.923 3.133 1.00 0.00 C ATOM 351 O GLY A 23 32.458 35.053 2.632 1.00 0.00 O ATOM 0 H GLY A 23 32.593 34.968 5.839 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.351 32.653 4.477 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.811 34.320 4.461 1.00 0.00 H new ATOM 355 N PHE A 24 33.118 32.858 2.619 1.00 0.00 N ATOM 356 CA PHE A 24 33.921 32.906 1.370 1.00 0.00 C ATOM 357 C PHE A 24 32.993 32.455 0.211 1.00 0.00 C ATOM 358 O PHE A 24 32.523 31.311 0.214 1.00 0.00 O ATOM 359 CB PHE A 24 35.169 32.001 1.540 1.00 0.00 C ATOM 360 CG PHE A 24 36.234 32.142 0.427 1.00 0.00 C ATOM 361 CD1 PHE A 24 37.251 33.087 0.527 1.00 0.00 C ATOM 362 CD2 PHE A 24 36.193 31.315 -0.691 1.00 0.00 C ATOM 363 CE1 PHE A 24 38.201 33.200 -0.468 1.00 0.00 C ATOM 364 CE2 PHE A 24 37.147 31.434 -1.683 1.00 0.00 C ATOM 365 CZ PHE A 24 38.150 32.376 -1.572 1.00 0.00 C ATOM 0 H PHE A 24 33.103 31.937 3.056 1.00 0.00 H new ATOM 0 HA PHE A 24 34.290 33.907 1.145 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.635 32.227 2.499 1.00 0.00 H new ATOM 0 HB3 PHE A 24 34.843 30.962 1.581 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.297 33.736 1.389 1.00 0.00 H new ATOM 0 HD2 PHE A 24 35.411 30.576 -0.784 1.00 0.00 H new ATOM 0 HE1 PHE A 24 38.987 33.936 -0.381 1.00 0.00 H new ATOM 0 HE2 PHE A 24 37.108 30.788 -2.548 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.894 32.467 -2.349 1.00 0.00 H new ATOM 375 N PHE A 25 32.737 33.379 -0.741 1.00 0.00 N ATOM 376 CA PHE A 25 31.875 33.135 -1.930 1.00 0.00 C ATOM 377 C PHE A 25 32.568 33.886 -3.096 1.00 0.00 C ATOM 378 O PHE A 25 32.655 35.121 -3.070 1.00 0.00 O ATOM 379 CB PHE A 25 30.419 33.637 -1.719 1.00 0.00 C ATOM 380 CG PHE A 25 29.573 32.795 -0.739 1.00 0.00 C ATOM 381 CD1 PHE A 25 28.821 31.716 -1.194 1.00 0.00 C ATOM 382 CD2 PHE A 25 29.545 33.110 0.616 1.00 0.00 C ATOM 383 CE1 PHE A 25 28.062 30.972 -0.312 1.00 0.00 C ATOM 384 CE2 PHE A 25 28.784 32.361 1.491 1.00 0.00 C ATOM 385 CZ PHE A 25 28.043 31.293 1.029 1.00 0.00 C ATOM 0 H PHE A 25 33.123 34.323 -0.710 1.00 0.00 H new ATOM 0 HA PHE A 25 31.777 32.068 -2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 25 30.454 34.664 -1.355 1.00 0.00 H new ATOM 0 HB3 PHE A 25 29.915 33.658 -2.685 1.00 0.00 H new ATOM 0 HD1 PHE A 25 28.831 31.459 -2.243 1.00 0.00 H new ATOM 0 HD2 PHE A 25 30.122 33.945 0.985 1.00 0.00 H new ATOM 0 HE1 PHE A 25 27.482 30.136 -0.674 1.00 0.00 H new ATOM 0 HE2 PHE A 25 28.769 32.612 2.541 1.00 0.00 H new ATOM 0 HZ PHE A 25 27.449 30.709 1.716 1.00 0.00 H new