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 -58:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 118 N GLY A 8 50.033 36.552 -6.050 1.00 0.00 N ATOM 119 CA GLY A 8 49.669 35.471 -5.105 1.00 0.00 C ATOM 120 C GLY A 8 48.858 36.018 -3.922 1.00 0.00 C ATOM 121 O GLY A 8 47.625 35.978 -3.975 1.00 0.00 O ATOM 0 HA2 GLY A 8 49.089 34.709 -5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.573 34.987 -4.736 1.00 0.00 H new ATOM 125 N SER A 9 49.569 36.516 -2.890 1.00 0.00 N ATOM 126 CA SER A 9 48.949 37.090 -1.661 1.00 0.00 C ATOM 127 C SER A 9 48.250 38.476 -1.788 1.00 0.00 C ATOM 128 O SER A 9 47.282 38.666 -1.044 1.00 0.00 O ATOM 129 CB SER A 9 50.015 37.123 -0.552 1.00 0.00 C ATOM 130 OG SER A 9 49.437 37.494 0.693 1.00 0.00 O ATOM 0 H SER A 9 50.589 36.535 -2.877 1.00 0.00 H new ATOM 0 HA SER A 9 48.117 36.426 -1.428 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.484 36.143 -0.463 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.801 37.830 -0.818 1.00 0.00 H new ATOM 0 HG SER A 9 50.131 37.507 1.385 1.00 0.00 H new ATOM 136 N HIS A 10 48.688 39.415 -2.674 1.00 0.00 N ATOM 137 CA HIS A 10 48.050 40.764 -2.861 1.00 0.00 C ATOM 138 C HIS A 10 46.520 40.709 -3.227 1.00 0.00 C ATOM 139 O HIS A 10 45.735 41.365 -2.528 1.00 0.00 O ATOM 140 CB HIS A 10 48.931 41.610 -3.824 1.00 0.00 C ATOM 141 CG HIS A 10 48.643 43.105 -3.813 1.00 0.00 C ATOM 142 ND1 HIS A 10 47.799 43.742 -4.705 1.00 0.00 N ATOM 143 CD2 HIS A 10 49.192 44.029 -2.910 1.00 0.00 C ATOM 144 CE1 HIS A 10 47.910 45.030 -4.252 1.00 0.00 C ATOM 145 NE2 HIS A 10 48.720 45.302 -3.181 1.00 0.00 N ATOM 0 H HIS A 10 49.493 39.264 -3.282 1.00 0.00 H new ATOM 0 HA HIS A 10 48.025 41.277 -1.900 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.978 41.455 -3.565 1.00 0.00 H new ATOM 0 HB3 HIS A 10 48.795 41.237 -4.839 1.00 0.00 H new ATOM 0 HD2 HIS A 10 49.883 43.782 -2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 10 47.363 45.826 -4.736 1.00 0.00 H new ATOM 0 HE2 HIS A 10 48.918 46.188 -2.717 1.00 0.00 H new ATOM 154 N LEU A 11 46.111 39.894 -4.245 1.00 0.00 N ATOM 155 CA LEU A 11 44.691 39.695 -4.659 1.00 0.00 C ATOM 156 C LEU A 11 43.892 39.034 -3.482 1.00 0.00 C ATOM 157 O LEU A 11 43.191 39.789 -2.811 1.00 0.00 O ATOM 158 CB LEU A 11 44.688 38.986 -6.073 1.00 0.00 C ATOM 159 CG LEU A 11 43.357 38.441 -6.712 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.361 39.546 -7.160 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.640 37.491 -7.903 1.00 0.00 C ATOM 0 H LEU A 11 46.768 39.352 -4.806 1.00 0.00 H new ATOM 0 HA LEU A 11 44.138 40.619 -4.827 1.00 0.00 H new ATOM 0 HB2 LEU A 11 45.115 39.693 -6.784 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.377 38.144 -6.008 1.00 0.00 H new ATOM 0 HG LEU A 11 42.876 37.889 -5.904 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.472 39.083 -7.589 1.00 0.00 H new ATOM 0 HD12 LEU A 11 42.076 40.150 -6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.835 40.182 -7.908 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.696 37.136 -8.317 1.00 0.00 H new ATOM 0 HD22 LEU A 11 44.195 38.028 -8.673 1.00 0.00 H new ATOM 0 HD23 LEU A 11 44.228 36.640 -7.558 1.00 0.00 H new ATOM 173 N VAL A 12 44.117 37.738 -3.142 1.00 0.00 N ATOM 174 CA VAL A 12 43.452 36.964 -2.020 1.00 0.00 C ATOM 175 C VAL A 12 43.442 37.718 -0.645 1.00 0.00 C ATOM 176 O VAL A 12 42.562 37.384 0.153 1.00 0.00 O ATOM 177 CB VAL A 12 43.971 35.458 -1.926 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.087 34.527 -1.038 1.00 0.00 C ATOM 179 CG2 VAL A 12 44.225 34.690 -3.270 1.00 0.00 C ATOM 0 H VAL A 12 44.790 37.166 -3.652 1.00 0.00 H new ATOM 0 HA VAL A 12 42.399 36.898 -2.292 1.00 0.00 H new ATOM 0 HB VAL A 12 44.941 35.647 -1.465 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.511 33.523 -1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 12 43.056 34.917 -0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 12 42.076 34.490 -1.443 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.574 33.681 -3.052 1.00 0.00 H new ATOM 0 HG22 VAL A 12 43.297 34.638 -3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.980 35.217 -3.853 1.00 0.00 H new ATOM 189 N GLU A 13 44.401 38.625 -0.316 1.00 0.00 N ATOM 190 CA GLU A 13 44.330 39.444 0.929 1.00 0.00 C ATOM 191 C GLU A 13 43.229 40.540 0.701 1.00 0.00 C ATOM 192 O GLU A 13 42.181 40.332 1.295 1.00 0.00 O ATOM 193 CB GLU A 13 45.681 40.015 1.449 1.00 0.00 C ATOM 194 CG GLU A 13 46.736 39.027 2.002 1.00 0.00 C ATOM 195 CD GLU A 13 46.452 38.509 3.413 1.00 0.00 C ATOM 196 OE1 GLU A 13 46.825 39.084 4.434 1.00 0.00 O ATOM 197 OE2 GLU A 13 45.740 37.339 3.394 1.00 0.00 O ATOM 0 H GLU A 13 45.225 38.808 -0.888 1.00 0.00 H new ATOM 0 HA GLU A 13 44.056 38.785 1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 13 46.143 40.570 0.632 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.456 40.734 2.236 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.806 38.176 1.325 1.00 0.00 H new ATOM 0 HG3 GLU A 13 47.709 39.518 1.999 1.00 0.00 H new ATOM 205 N ALA A 14 43.298 41.478 -0.284 1.00 0.00 N ATOM 206 CA ALA A 14 42.285 42.567 -0.522 1.00 0.00 C ATOM 207 C ALA A 14 40.748 42.361 -0.320 1.00 0.00 C ATOM 208 O ALA A 14 40.101 43.308 0.142 1.00 0.00 O ATOM 209 CB ALA A 14 42.488 42.880 -2.030 1.00 0.00 C ATOM 0 H ALA A 14 44.069 41.506 -0.951 1.00 0.00 H new ATOM 0 HA ALA A 14 42.488 43.307 0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.800 43.669 -2.334 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.513 43.209 -2.199 1.00 0.00 H new ATOM 0 HB3 ALA A 14 42.294 41.983 -2.617 1.00 0.00 H new ATOM 215 N LEU A 15 40.191 41.181 -0.644 1.00 0.00 N ATOM 216 CA LEU A 15 38.735 40.851 -0.520 1.00 0.00 C ATOM 217 C LEU A 15 38.157 40.572 0.872 1.00 0.00 C ATOM 218 O LEU A 15 36.989 40.878 1.139 1.00 0.00 O ATOM 219 CB LEU A 15 38.339 39.703 -1.546 1.00 0.00 C ATOM 220 CG LEU A 15 39.175 38.403 -1.857 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.335 38.720 -2.830 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.671 37.653 -0.590 1.00 0.00 C ATOM 0 H LEU A 15 40.741 40.404 -1.009 1.00 0.00 H new ATOM 0 HA LEU A 15 38.256 41.798 -0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.357 39.351 -1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.204 40.201 -2.506 1.00 0.00 H new ATOM 0 HG LEU A 15 38.491 37.709 -2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.900 37.810 -3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.930 39.110 -3.764 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.994 39.463 -2.381 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.238 36.771 -0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.310 38.313 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.814 37.348 0.011 1.00 0.00 H new ATOM 234 N TYR A 16 39.000 40.019 1.727 1.00 0.00 N ATOM 235 CA TYR A 16 38.756 39.719 3.156 1.00 0.00 C ATOM 236 C TYR A 16 37.940 40.733 4.070 1.00 0.00 C ATOM 237 O TYR A 16 37.283 40.314 5.026 1.00 0.00 O ATOM 238 CB TYR A 16 40.270 39.596 3.560 1.00 0.00 C ATOM 239 CG TYR A 16 41.161 40.879 3.871 1.00 0.00 C ATOM 240 CD1 TYR A 16 41.103 42.089 3.159 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.175 40.733 4.800 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.988 43.113 3.427 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.058 41.759 5.071 1.00 0.00 C ATOM 244 CZ TYR A 16 42.962 42.952 4.388 1.00 0.00 C ATOM 245 OH TYR A 16 43.845 43.966 4.649 1.00 0.00 O ATOM 0 H TYR A 16 39.939 39.744 1.438 1.00 0.00 H new ATOM 0 HA TYR A 16 38.078 38.879 3.303 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.310 38.962 4.446 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.768 39.053 2.757 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.355 42.219 2.391 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.278 39.795 5.325 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.917 44.043 2.882 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.825 41.626 5.819 1.00 0.00 H new ATOM 0 HH TYR A 16 44.465 43.687 5.355 1.00 0.00 H new ATOM 255 N LEU A 17 38.033 42.034 3.727 1.00 0.00 N ATOM 256 CA LEU A 17 37.432 43.202 4.400 1.00 0.00 C ATOM 257 C LEU A 17 35.928 43.420 4.048 1.00 0.00 C ATOM 258 O LEU A 17 35.132 43.541 4.985 1.00 0.00 O ATOM 259 CB LEU A 17 38.438 44.398 4.095 1.00 0.00 C ATOM 260 CG LEU A 17 38.962 45.270 5.294 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.984 44.536 6.216 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.595 46.593 4.793 1.00 0.00 C ATOM 0 H LEU A 17 38.572 42.316 2.909 1.00 0.00 H new ATOM 0 HA LEU A 17 37.339 43.079 5.479 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.307 43.978 3.588 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.949 45.068 3.388 1.00 0.00 H new ATOM 0 HG LEU A 17 38.076 45.478 5.894 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.297 45.205 7.018 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.516 43.650 6.645 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.854 44.240 5.631 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.948 47.173 5.646 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.434 46.368 4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.849 47.169 4.246 1.00 0.00 H new ATOM 274 N VAL A 18 35.548 43.465 2.742 1.00 0.00 N ATOM 275 CA VAL A 18 34.129 43.637 2.261 1.00 0.00 C ATOM 276 C VAL A 18 33.408 42.229 2.352 1.00 0.00 C ATOM 277 O VAL A 18 32.364 42.174 3.011 1.00 0.00 O ATOM 278 CB VAL A 18 34.035 44.406 0.870 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.599 44.544 0.274 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.671 45.834 0.859 1.00 0.00 C ATOM 0 H VAL A 18 36.218 43.383 1.977 1.00 0.00 H new ATOM 0 HA VAL A 18 33.573 44.314 2.909 1.00 0.00 H new ATOM 0 HB VAL A 18 34.622 43.735 0.243 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.648 45.083 -0.672 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.178 43.553 0.106 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.967 45.093 0.972 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.557 46.276 -0.131 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.170 46.461 1.596 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.731 45.762 1.104 1.00 0.00 H new ATOM 290 N SER A 19 33.940 41.148 1.717 1.00 0.00 N ATOM 291 CA SER A 19 33.348 39.776 1.736 1.00 0.00 C ATOM 292 C SER A 19 32.971 39.112 3.100 1.00 0.00 C ATOM 293 O SER A 19 31.967 38.392 3.105 1.00 0.00 O ATOM 294 CB SER A 19 34.280 38.847 0.938 1.00 0.00 C ATOM 295 OG SER A 19 35.520 38.703 1.618 1.00 0.00 O ATOM 0 H SER A 19 34.800 41.203 1.172 1.00 0.00 H new ATOM 0 HA SER A 19 32.362 39.919 1.294 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.811 37.872 0.809 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.447 39.255 -0.059 1.00 0.00 H new ATOM 0 HG SER A 19 35.929 39.585 1.742 1.00 0.00 H new ATOM 301 N GLY A 20 33.734 39.338 4.201 1.00 0.00 N ATOM 302 CA GLY A 20 33.448 38.754 5.530 1.00 0.00 C ATOM 303 C GLY A 20 34.211 37.437 5.704 1.00 0.00 C ATOM 304 O GLY A 20 33.773 36.414 5.166 1.00 0.00 O ATOM 0 H GLY A 20 34.564 39.931 4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.735 39.456 6.313 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.377 38.579 5.636 1.00 0.00 H new ATOM 308 N GLU A 21 35.315 37.472 6.485 1.00 0.00 N ATOM 309 CA GLU A 21 36.209 36.291 6.776 1.00 0.00 C ATOM 310 C GLU A 21 35.544 34.887 7.001 1.00 0.00 C ATOM 311 O GLU A 21 36.129 33.901 6.539 1.00 0.00 O ATOM 312 CB GLU A 21 37.202 36.615 7.946 1.00 0.00 C ATOM 313 CG GLU A 21 38.352 37.628 7.706 1.00 0.00 C ATOM 314 CD GLU A 21 39.511 37.092 6.864 1.00 0.00 C ATOM 315 OE1 GLU A 21 40.611 36.801 7.331 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.172 36.979 5.541 1.00 0.00 O ATOM 0 H GLU A 21 35.628 38.327 6.945 1.00 0.00 H new ATOM 0 HA GLU A 21 36.730 36.162 5.827 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.611 36.983 8.785 1.00 0.00 H new ATOM 0 HB3 GLU A 21 37.654 35.675 8.262 1.00 0.00 H new ATOM 0 HG2 GLU A 21 37.943 38.512 7.216 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.741 37.951 8.672 1.00 0.00 H new ATOM 324 N ARG A 22 34.373 34.813 7.679 1.00 0.00 N ATOM 325 CA ARG A 22 33.628 33.535 7.929 1.00 0.00 C ATOM 326 C ARG A 22 32.894 32.968 6.664 1.00 0.00 C ATOM 327 O ARG A 22 32.915 31.741 6.519 1.00 0.00 O ATOM 328 CB ARG A 22 32.641 33.672 9.133 1.00 0.00 C ATOM 329 CG ARG A 22 33.260 33.728 10.559 1.00 0.00 C ATOM 330 CD ARG A 22 32.270 33.914 11.728 1.00 0.00 C ATOM 331 NE ARG A 22 31.808 35.321 11.897 1.00 0.00 N ATOM 332 CZ ARG A 22 30.822 35.751 12.726 1.00 0.00 C ATOM 333 NH1 ARG A 22 30.089 34.984 13.547 1.00 0.00 N ATOM 334 NH2 ARG A 22 30.561 37.045 12.724 1.00 0.00 N ATOM 0 H ARG A 22 33.910 35.633 8.072 1.00 0.00 H new ATOM 0 HA ARG A 22 34.393 32.802 8.186 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.052 34.577 8.985 1.00 0.00 H new ATOM 0 HB3 ARG A 22 31.948 32.831 9.099 1.00 0.00 H new ATOM 0 HG2 ARG A 22 33.817 32.806 10.726 1.00 0.00 H new ATOM 0 HG3 ARG A 22 33.980 34.546 10.587 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.404 33.272 11.566 1.00 0.00 H new ATOM 0 HD3 ARG A 22 32.744 33.582 12.652 1.00 0.00 H new ATOM 0 HE ARG A 22 32.278 36.030 11.335 1.00 0.00 H new ATOM 0 HH11 ARG A 22 30.252 33.978 13.586 1.00 0.00 H new ATOM 0 HH12 ARG A 22 29.369 35.407 14.132 1.00 0.00 H new ATOM 0 HH21 ARG A 22 31.091 37.671 12.118 1.00 0.00 H new ATOM 0 HH22 ARG A 22 29.830 37.419 13.329 1.00 0.00 H new ATOM 348 N GLY A 23 32.258 33.806 5.801 1.00 0.00 N ATOM 349 CA GLY A 23 31.549 33.350 4.586 1.00 0.00 C ATOM 350 C GLY A 23 32.403 33.672 3.360 1.00 0.00 C ATOM 351 O GLY A 23 32.306 34.790 2.842 1.00 0.00 O ATOM 0 H GLY A 23 32.226 34.817 5.934 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.359 32.278 4.641 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.579 33.842 4.509 1.00 0.00 H new ATOM 355 N PHE A 24 33.219 32.689 2.925 1.00 0.00 N ATOM 356 CA PHE A 24 34.125 32.824 1.755 1.00 0.00 C ATOM 357 C PHE A 24 33.355 32.334 0.499 1.00 0.00 C ATOM 358 O PHE A 24 32.954 31.166 0.444 1.00 0.00 O ATOM 359 CB PHE A 24 35.415 32.005 2.025 1.00 0.00 C ATOM 360 CG PHE A 24 36.568 32.250 1.025 1.00 0.00 C ATOM 361 CD1 PHE A 24 37.507 33.253 1.248 1.00 0.00 C ATOM 362 CD2 PHE A 24 36.686 31.463 -0.116 1.00 0.00 C ATOM 363 CE1 PHE A 24 38.535 33.460 0.351 1.00 0.00 C ATOM 364 CE2 PHE A 24 37.717 31.676 -1.009 1.00 0.00 C ATOM 365 CZ PHE A 24 38.641 32.673 -0.777 1.00 0.00 C ATOM 0 H PHE A 24 33.271 31.775 3.374 1.00 0.00 H new ATOM 0 HA PHE A 24 34.428 33.857 1.586 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.770 32.236 3.029 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.163 30.945 2.012 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.431 33.873 2.129 1.00 0.00 H new ATOM 0 HD2 PHE A 24 35.966 30.680 -0.304 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.259 34.241 0.533 1.00 0.00 H new ATOM 0 HE2 PHE A 24 37.800 31.060 -1.892 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.446 32.837 -1.477 1.00 0.00 H new ATOM 375 N PHE A 25 33.151 33.253 -0.471 1.00 0.00 N ATOM 376 CA PHE A 25 32.440 32.982 -1.753 1.00 0.00 C ATOM 377 C PHE A 25 33.170 33.783 -2.860 1.00 0.00 C ATOM 378 O PHE A 25 33.203 35.017 -2.778 1.00 0.00 O ATOM 379 CB PHE A 25 30.915 33.283 -1.702 1.00 0.00 C ATOM 380 CG PHE A 25 30.448 34.722 -1.364 1.00 0.00 C ATOM 381 CD1 PHE A 25 30.248 35.108 -0.044 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.247 35.652 -2.378 1.00 0.00 C ATOM 383 CE1 PHE A 25 29.845 36.395 0.252 1.00 0.00 C ATOM 384 CE2 PHE A 25 29.843 36.937 -2.074 1.00 0.00 C ATOM 385 CZ PHE A 25 29.642 37.309 -0.761 1.00 0.00 C ATOM 0 H PHE A 25 33.477 34.216 -0.391 1.00 0.00 H new ATOM 0 HA PHE A 25 32.479 31.914 -1.966 1.00 0.00 H new ATOM 0 HB2 PHE A 25 30.494 33.019 -2.672 1.00 0.00 H new ATOM 0 HB3 PHE A 25 30.470 32.611 -0.968 1.00 0.00 H new ATOM 0 HD1 PHE A 25 30.409 34.398 0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 25 30.408 35.368 -3.408 1.00 0.00 H new ATOM 0 HE1 PHE A 25 29.688 36.687 1.280 1.00 0.00 H new ATOM 0 HE2 PHE A 25 29.684 37.653 -2.867 1.00 0.00 H new ATOM 0 HZ PHE A 25 29.326 38.315 -0.526 1.00 0.00 H new