USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 135 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 12 TYR OH : rot 180:sc= -0.0888 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0855 K(o=-0.086,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 93:sc= 1.24 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 7.037 4.010 -13.076 1.00 35.24 N ATOM 134 CA VAL A 8 7.767 5.271 -13.096 1.00 11.51 C ATOM 135 C VAL A 8 8.891 5.272 -12.066 1.00 42.23 C ATOM 136 O VAL A 8 9.821 6.075 -12.148 1.00 51.42 O ATOM 137 CB VAL A 8 6.833 6.465 -12.821 1.00 1.11 C ATOM 138 CG1 VAL A 8 7.527 7.775 -13.160 1.00 2.42 C ATOM 139 CG2 VAL A 8 5.538 6.320 -13.606 1.00 21.32 C ATOM 0 HA VAL A 8 8.193 5.374 -14.094 1.00 11.51 H new ATOM 0 HB VAL A 8 6.588 6.475 -11.759 1.00 1.11 H new ATOM 0 HG11 VAL A 8 6.852 8.607 -12.959 1.00 2.42 H new ATOM 0 HG12 VAL A 8 8.424 7.880 -12.550 1.00 2.42 H new ATOM 0 HG13 VAL A 8 7.803 7.778 -14.214 1.00 2.42 H new ATOM 0 HG21 VAL A 8 4.890 7.172 -13.400 1.00 21.32 H new ATOM 0 HG22 VAL A 8 5.761 6.283 -14.672 1.00 21.32 H new ATOM 0 HG23 VAL A 8 5.034 5.400 -13.309 1.00 21.32 H new ATOM 149 N ILE A 9 8.800 4.367 -11.098 1.00 71.31 N ATOM 150 CA ILE A 9 9.811 4.262 -10.053 1.00 74.01 C ATOM 151 C ILE A 9 11.208 4.134 -10.650 1.00 52.44 C ATOM 152 O ILE A 9 12.195 4.544 -10.039 1.00 72.31 O ATOM 153 CB ILE A 9 9.546 3.056 -9.133 1.00 32.22 C ATOM 154 CG1 ILE A 9 10.645 2.943 -8.074 1.00 41.14 C ATOM 155 CG2 ILE A 9 9.457 1.776 -9.950 1.00 35.41 C ATOM 156 CD1 ILE A 9 10.174 2.324 -6.777 1.00 72.23 C ATOM 0 H ILE A 9 8.037 3.696 -11.015 1.00 71.31 H new ATOM 0 HA ILE A 9 9.753 5.178 -9.465 1.00 74.01 H new ATOM 0 HB ILE A 9 8.593 3.207 -8.626 1.00 32.22 H new ATOM 0 HG12 ILE A 9 11.465 2.347 -8.475 1.00 41.14 H new ATOM 0 HG13 ILE A 9 11.044 3.936 -7.869 1.00 41.14 H new ATOM 0 HG21 ILE A 9 9.269 0.933 -9.286 1.00 35.41 H new ATOM 0 HG22 ILE A 9 8.642 1.859 -10.669 1.00 35.41 H new ATOM 0 HG23 ILE A 9 10.395 1.618 -10.481 1.00 35.41 H new ATOM 0 HD11 ILE A 9 11.005 2.276 -6.074 1.00 72.23 H new ATOM 0 HD12 ILE A 9 9.375 2.932 -6.353 1.00 72.23 H new ATOM 0 HD13 ILE A 9 9.802 1.318 -6.968 1.00 72.23 H new ATOM 168 N TRP A 10 11.283 3.566 -11.848 1.00 61.12 N ATOM 169 CA TRP A 10 12.560 3.386 -12.530 1.00 1.12 C ATOM 170 C TRP A 10 13.286 4.718 -12.686 1.00 72.24 C ATOM 171 O TRP A 10 14.480 4.822 -12.404 1.00 43.24 O ATOM 172 CB TRP A 10 12.344 2.745 -13.901 1.00 74.33 C ATOM 173 CG TRP A 10 12.529 1.257 -13.897 1.00 51.44 C ATOM 174 CD1 TRP A 10 11.567 0.311 -14.110 1.00 44.22 C ATOM 175 CD2 TRP A 10 13.750 0.547 -13.668 1.00 23.43 C ATOM 176 NE1 TRP A 10 12.118 -0.945 -14.026 1.00 75.24 N ATOM 177 CE2 TRP A 10 13.455 -0.828 -13.757 1.00 3.03 C ATOM 178 CE3 TRP A 10 15.064 0.937 -13.398 1.00 5.25 C ATOM 179 CZ2 TRP A 10 14.427 -1.810 -13.584 1.00 31.13 C ATOM 180 CZ3 TRP A 10 16.028 -0.039 -13.226 1.00 15.22 C ATOM 181 CH2 TRP A 10 15.705 -1.399 -13.320 1.00 63.21 C ATOM 0 H TRP A 10 10.475 3.222 -12.367 1.00 61.12 H new ATOM 0 HA TRP A 10 13.178 2.725 -11.922 1.00 1.12 H new ATOM 0 HB2 TRP A 10 11.337 2.978 -14.248 1.00 74.33 H new ATOM 0 HB3 TRP A 10 13.038 3.188 -14.615 1.00 74.33 H new ATOM 0 HD1 TRP A 10 10.527 0.519 -14.314 1.00 44.22 H new ATOM 0 HE1 TRP A 10 11.612 -1.823 -14.145 1.00 75.24 H new ATOM 0 HE3 TRP A 10 15.322 1.983 -13.325 1.00 5.25 H new ATOM 0 HZ2 TRP A 10 14.181 -2.859 -13.656 1.00 31.13 H new ATOM 0 HZ3 TRP A 10 17.047 0.252 -13.016 1.00 15.22 H new ATOM 0 HH2 TRP A 10 16.480 -2.138 -13.181 1.00 63.21 H new ATOM 192 N LEU A 11 12.558 5.734 -13.137 1.00 61.31 N ATOM 193 CA LEU A 11 13.133 7.060 -13.331 1.00 3.31 C ATOM 194 C LEU A 11 13.354 7.759 -11.993 1.00 70.10 C ATOM 195 O LEU A 11 14.299 8.532 -11.833 1.00 61.41 O ATOM 196 CB LEU A 11 12.221 7.909 -14.218 1.00 34.11 C ATOM 197 CG LEU A 11 12.331 7.664 -15.723 1.00 41.22 C ATOM 198 CD1 LEU A 11 11.014 7.983 -16.414 1.00 22.31 C ATOM 199 CD2 LEU A 11 13.461 8.493 -16.317 1.00 11.03 C ATOM 0 H LEU A 11 11.569 5.665 -13.375 1.00 61.31 H new ATOM 0 HA LEU A 11 14.099 6.941 -13.822 1.00 3.31 H new ATOM 0 HB2 LEU A 11 11.188 7.734 -13.916 1.00 34.11 H new ATOM 0 HB3 LEU A 11 12.436 8.960 -14.025 1.00 34.11 H new ATOM 0 HG LEU A 11 12.556 6.610 -15.884 1.00 41.22 H new ATOM 0 HD11 LEU A 11 11.112 7.803 -17.485 1.00 22.31 H new ATOM 0 HD12 LEU A 11 10.227 7.347 -16.009 1.00 22.31 H new ATOM 0 HD13 LEU A 11 10.758 9.029 -16.244 1.00 22.31 H new ATOM 0 HD21 LEU A 11 13.525 8.306 -17.389 1.00 11.03 H new ATOM 0 HD22 LEU A 11 13.266 9.551 -16.144 1.00 11.03 H new ATOM 0 HD23 LEU A 11 14.403 8.216 -15.844 1.00 11.03 H new ATOM 211 N TYR A 12 12.477 7.480 -11.035 1.00 4.43 N ATOM 212 CA TYR A 12 12.576 8.082 -9.710 1.00 41.22 C ATOM 213 C TYR A 12 13.721 7.463 -8.914 1.00 72.43 C ATOM 214 O TYR A 12 14.171 8.023 -7.915 1.00 64.40 O ATOM 215 CB TYR A 12 11.260 7.911 -8.950 1.00 21.22 C ATOM 216 CG TYR A 12 10.088 8.607 -9.603 1.00 50.43 C ATOM 217 CD1 TYR A 12 10.263 9.793 -10.306 1.00 73.11 C ATOM 218 CD2 TYR A 12 8.806 8.079 -9.519 1.00 34.05 C ATOM 219 CE1 TYR A 12 9.194 10.433 -10.904 1.00 25.00 C ATOM 220 CE2 TYR A 12 7.732 8.711 -10.115 1.00 14.45 C ATOM 221 CZ TYR A 12 7.931 9.888 -10.806 1.00 1.34 C ATOM 222 OH TYR A 12 6.865 10.522 -11.401 1.00 54.10 O ATOM 0 H TYR A 12 11.690 6.841 -11.151 1.00 4.43 H new ATOM 0 HA TYR A 12 12.779 9.145 -9.836 1.00 41.22 H new ATOM 0 HB2 TYR A 12 11.037 6.848 -8.862 1.00 21.22 H new ATOM 0 HB3 TYR A 12 11.382 8.296 -7.938 1.00 21.22 H new ATOM 0 HD1 TYR A 12 11.251 10.222 -10.386 1.00 73.11 H new ATOM 0 HD2 TYR A 12 8.646 7.158 -8.978 1.00 34.05 H new ATOM 0 HE1 TYR A 12 9.347 11.355 -11.445 1.00 25.00 H new ATOM 0 HE2 TYR A 12 6.742 8.286 -10.040 1.00 14.45 H new ATOM 0 HH TYR A 12 6.047 10.008 -11.239 1.00 54.10 H new ATOM 232 N SER A 13 14.187 6.303 -9.366 1.00 30.31 N ATOM 233 CA SER A 13 15.277 5.604 -8.695 1.00 61.24 C ATOM 234 C SER A 13 16.459 5.408 -9.640 1.00 2.12 C ATOM 235 O SER A 13 17.267 4.497 -9.460 1.00 41.51 O ATOM 236 CB SER A 13 14.797 4.248 -8.173 1.00 42.31 C ATOM 237 OG SER A 13 15.217 4.039 -6.836 1.00 3.21 O ATOM 0 H SER A 13 13.827 5.828 -10.194 1.00 30.31 H new ATOM 0 HA SER A 13 15.604 6.214 -7.853 1.00 61.24 H new ATOM 0 HB2 SER A 13 13.710 4.198 -8.228 1.00 42.31 H new ATOM 0 HB3 SER A 13 15.185 3.452 -8.808 1.00 42.31 H new ATOM 0 HG SER A 13 14.897 3.167 -6.525 1.00 3.21 H new ATOM 243 N ALA A 14 16.553 6.270 -10.647 1.00 12.20 N ATOM 244 CA ALA A 14 17.636 6.194 -11.619 1.00 42.51 C ATOM 245 C ALA A 14 18.486 7.460 -11.593 1.00 43.25 C ATOM 246 O ALA A 14 19.681 7.424 -11.888 1.00 61.34 O ATOM 247 CB ALA A 14 17.078 5.960 -13.015 1.00 35.22 C ATOM 0 H ALA A 14 15.892 7.029 -10.811 1.00 12.20 H new ATOM 0 HA ALA A 14 18.274 5.353 -11.349 1.00 42.51 H new ATOM 0 HB1 ALA A 14 17.899 5.905 -13.730 1.00 35.22 H new ATOM 0 HB2 ALA A 14 16.519 5.024 -13.031 1.00 35.22 H new ATOM 0 HB3 ALA A 14 16.416 6.783 -13.285 1.00 35.22 H new ATOM 253 N PHE A 15 17.863 8.579 -11.240 1.00 14.12 N ATOM 254 CA PHE A 15 18.562 9.857 -11.177 1.00 40.24 C ATOM 255 C PHE A 15 19.245 10.038 -9.825 1.00 63.11 C ATOM 256 O PHE A 15 19.818 11.091 -9.543 1.00 32.44 O ATOM 257 CB PHE A 15 17.586 11.009 -11.427 1.00 4.34 C ATOM 258 CG PHE A 15 17.827 11.729 -12.723 1.00 31.30 C ATOM 259 CD1 PHE A 15 17.985 11.022 -13.904 1.00 23.41 C ATOM 260 CD2 PHE A 15 17.895 13.112 -12.760 1.00 41.15 C ATOM 261 CE1 PHE A 15 18.206 11.681 -15.099 1.00 24.53 C ATOM 262 CE2 PHE A 15 18.115 13.776 -13.952 1.00 44.42 C ATOM 263 CZ PHE A 15 18.273 13.060 -15.123 1.00 35.25 C ATOM 0 H PHE A 15 16.875 8.627 -10.993 1.00 14.12 H new ATOM 0 HA PHE A 15 19.327 9.863 -11.954 1.00 40.24 H new ATOM 0 HB2 PHE A 15 16.568 10.620 -11.421 1.00 4.34 H new ATOM 0 HB3 PHE A 15 17.660 11.722 -10.606 1.00 4.34 H new ATOM 0 HD1 PHE A 15 17.935 9.943 -13.891 1.00 23.41 H new ATOM 0 HD2 PHE A 15 17.775 13.677 -11.848 1.00 41.15 H new ATOM 0 HE1 PHE A 15 18.326 11.118 -16.013 1.00 24.53 H new ATOM 0 HE2 PHE A 15 18.163 14.855 -13.968 1.00 44.42 H new ATOM 0 HZ PHE A 15 18.448 13.577 -16.055 1.00 35.25 H new ATOM 273 N ARG A 16 19.180 9.004 -8.993 1.00 32.31 N ATOM 274 CA ARG A 16 19.790 9.048 -7.670 1.00 0.14 C ATOM 275 C ARG A 16 20.995 8.115 -7.595 1.00 32.31 C ATOM 276 O ARG A 16 22.013 8.446 -6.990 1.00 3.33 O ATOM 277 CB ARG A 16 18.767 8.664 -6.600 1.00 35.34 C ATOM 278 CG ARG A 16 18.365 9.820 -5.698 1.00 32.41 C ATOM 279 CD ARG A 16 17.347 10.725 -6.374 1.00 2.45 C ATOM 280 NE ARG A 16 16.049 10.683 -5.707 1.00 34.32 N ATOM 281 CZ ARG A 16 15.807 11.253 -4.532 1.00 33.14 C ATOM 282 NH1 ARG A 16 16.770 11.906 -3.897 1.00 43.22 N ATOM 283 NH2 ARG A 16 14.599 11.171 -3.989 1.00 34.50 N ATOM 0 H ARG A 16 18.711 8.125 -9.212 1.00 32.31 H new ATOM 0 HA ARG A 16 20.130 10.068 -7.489 1.00 0.14 H new ATOM 0 HB2 ARG A 16 17.876 8.268 -7.087 1.00 35.34 H new ATOM 0 HB3 ARG A 16 19.179 7.862 -5.987 1.00 35.34 H new ATOM 0 HG2 ARG A 16 17.947 9.430 -4.770 1.00 32.41 H new ATOM 0 HG3 ARG A 16 19.249 10.400 -5.432 1.00 32.41 H new ATOM 0 HD2 ARG A 16 17.719 11.749 -6.378 1.00 2.45 H new ATOM 0 HD3 ARG A 16 17.229 10.424 -7.415 1.00 2.45 H new ATOM 0 HE ARG A 16 15.286 10.189 -6.169 1.00 34.32 H new ATOM 0 HH11 ARG A 16 17.700 11.972 -4.311 1.00 43.22 H new ATOM 0 HH12 ARG A 16 16.581 12.343 -2.995 1.00 43.22 H new ATOM 0 HH21 ARG A 16 13.855 10.670 -4.474 1.00 34.50 H new ATOM 0 HH22 ARG A 16 14.415 11.609 -3.087 1.00 34.50 H new ATOM 297 N GLY A 17 20.870 6.945 -8.215 1.00 23.15 N ATOM 298 CA GLY A 17 21.956 5.981 -8.206 1.00 15.44 C ATOM 299 C GLY A 17 22.743 5.983 -9.501 1.00 12.11 C ATOM 300 O GLY A 17 23.514 5.061 -9.768 1.00 41.54 O ATOM 0 H GLY A 17 20.037 6.648 -8.723 1.00 23.15 H new ATOM 0 HA2 GLY A 17 22.627 6.202 -7.376 1.00 15.44 H new ATOM 0 HA3 GLY A 17 21.551 4.984 -8.032 1.00 15.44 H new ATOM 304 N VAL A 18 22.548 7.020 -10.309 1.00 53.31 N ATOM 305 CA VAL A 18 23.245 7.138 -11.584 1.00 60.11 C ATOM 306 C VAL A 18 23.486 8.599 -11.946 1.00 2.12 C ATOM 307 O VAL A 18 23.558 8.953 -13.122 1.00 42.12 O ATOM 308 CB VAL A 18 22.454 6.463 -12.721 1.00 24.24 C ATOM 309 CG1 VAL A 18 23.350 6.227 -13.927 1.00 52.14 C ATOM 310 CG2 VAL A 18 21.840 5.157 -12.239 1.00 40.11 C ATOM 0 H VAL A 18 21.913 7.791 -10.103 1.00 53.31 H new ATOM 0 HA VAL A 18 24.204 6.632 -11.468 1.00 60.11 H new ATOM 0 HB VAL A 18 21.646 7.129 -13.024 1.00 24.24 H new ATOM 0 HG11 VAL A 18 22.774 5.750 -14.720 1.00 52.14 H new ATOM 0 HG12 VAL A 18 23.738 7.181 -14.284 1.00 52.14 H new ATOM 0 HG13 VAL A 18 24.181 5.581 -13.642 1.00 52.14 H new ATOM 0 HG21 VAL A 18 21.285 4.693 -13.054 1.00 40.11 H new ATOM 0 HG22 VAL A 18 22.631 4.483 -11.909 1.00 40.11 H new ATOM 0 HG23 VAL A 18 21.164 5.358 -11.408 1.00 40.11 H new ATOM 320 N GLN A 19 23.611 9.443 -10.926 1.00 74.33 N ATOM 321 CA GLN A 19 23.844 10.866 -11.138 1.00 13.45 C ATOM 322 C GLN A 19 24.675 11.456 -10.003 1.00 11.21 C ATOM 323 O GLN A 19 25.870 11.710 -10.161 1.00 72.25 O ATOM 324 CB GLN A 19 22.513 11.611 -11.251 1.00 15.40 C ATOM 325 CG GLN A 19 22.668 13.115 -11.409 1.00 5.34 C ATOM 326 CD GLN A 19 23.562 13.490 -12.575 1.00 15.43 C ATOM 327 OE1 GLN A 19 24.788 13.448 -12.471 1.00 72.12 O ATOM 328 NE2 GLN A 19 22.950 13.860 -13.694 1.00 1.51 N ATOM 0 H GLN A 19 23.555 9.166 -9.946 1.00 74.33 H new ATOM 0 HA GLN A 19 24.398 10.983 -12.069 1.00 13.45 H new ATOM 0 HB2 GLN A 19 21.959 11.220 -12.104 1.00 15.40 H new ATOM 0 HB3 GLN A 19 21.916 11.407 -10.362 1.00 15.40 H new ATOM 0 HG2 GLN A 19 21.685 13.565 -11.550 1.00 5.34 H new ATOM 0 HG3 GLN A 19 23.081 13.532 -10.491 1.00 5.34 H new ATOM 0 HE21 GLN A 19 21.931 13.880 -13.735 1.00 1.51 H new ATOM 0 HE22 GLN A 19 23.499 14.124 -14.512 1.00 1.51 H new ATOM 337 N LEU A 20 24.036 11.673 -8.859 1.00 33.32 N ATOM 338 CA LEU A 20 24.716 12.233 -7.696 1.00 41.35 C ATOM 339 C LEU A 20 25.415 11.140 -6.895 1.00 44.00 C ATOM 340 O LEU A 20 26.199 11.424 -5.988 1.00 61.14 O ATOM 341 CB LEU A 20 23.718 12.975 -6.806 1.00 3.54 C ATOM 342 CG LEU A 20 24.030 14.447 -6.530 1.00 74.04 C ATOM 343 CD1 LEU A 20 23.209 15.346 -7.442 1.00 70.22 C ATOM 344 CD2 LEU A 20 23.767 14.784 -5.070 1.00 31.53 C ATOM 0 H LEU A 20 23.047 11.470 -8.712 1.00 33.32 H new ATOM 0 HA LEU A 20 25.470 12.936 -8.050 1.00 41.35 H new ATOM 0 HB2 LEU A 20 22.733 12.914 -7.269 1.00 3.54 H new ATOM 0 HB3 LEU A 20 23.655 12.453 -5.851 1.00 3.54 H new ATOM 0 HG LEU A 20 25.086 14.620 -6.737 1.00 74.04 H new ATOM 0 HD11 LEU A 20 23.444 16.389 -7.232 1.00 70.22 H new ATOM 0 HD12 LEU A 20 23.446 15.123 -8.482 1.00 70.22 H new ATOM 0 HD13 LEU A 20 22.148 15.170 -7.266 1.00 70.22 H new ATOM 0 HD21 LEU A 20 23.995 15.835 -4.893 1.00 31.53 H new ATOM 0 HD22 LEU A 20 22.719 14.595 -4.836 1.00 31.53 H new ATOM 0 HD23 LEU A 20 24.398 14.164 -4.434 1.00 31.53 H new ATOM 356 N THR A 21 25.129 9.888 -7.237 1.00 34.45 N ATOM 357 CA THR A 21 25.730 8.751 -6.550 1.00 43.42 C ATOM 358 C THR A 21 26.679 7.992 -7.471 1.00 13.21 C ATOM 359 O THR A 21 27.639 7.371 -7.014 1.00 13.32 O ATOM 360 CB THR A 21 24.657 7.780 -6.024 1.00 13.10 C ATOM 361 OG1 THR A 21 23.797 8.455 -5.099 1.00 31.22 O ATOM 362 CG2 THR A 21 25.299 6.580 -5.345 1.00 11.03 C ATOM 0 H THR A 21 24.485 9.635 -7.986 1.00 34.45 H new ATOM 0 HA THR A 21 26.290 9.152 -5.706 1.00 43.42 H new ATOM 0 HB THR A 21 24.071 7.426 -6.872 1.00 13.10 H new ATOM 0 HG1 THR A 21 23.021 8.816 -5.577 1.00 31.22 H new ATOM 0 HG21 THR A 21 24.521 5.908 -4.982 1.00 11.03 H new ATOM 0 HG22 THR A 21 25.930 6.052 -6.060 1.00 11.03 H new ATOM 0 HG23 THR A 21 25.907 6.919 -4.506 1.00 11.03 H new ATOM 370 N TYR A 22 26.405 8.046 -8.769 1.00 55.25 N ATOM 371 CA TYR A 22 27.233 7.362 -9.755 1.00 21.33 C ATOM 372 C TYR A 22 28.690 7.802 -9.642 1.00 34.44 C ATOM 373 O TYR A 22 29.599 6.973 -9.617 1.00 71.14 O ATOM 374 CB TYR A 22 26.714 7.636 -11.167 1.00 62.13 C ATOM 375 CG TYR A 22 26.843 6.453 -12.100 1.00 31.31 C ATOM 376 CD1 TYR A 22 26.340 5.207 -11.746 1.00 60.41 C ATOM 377 CD2 TYR A 22 27.468 6.580 -13.334 1.00 41.40 C ATOM 378 CE1 TYR A 22 26.456 4.122 -12.595 1.00 12.54 C ATOM 379 CE2 TYR A 22 27.587 5.502 -14.189 1.00 41.34 C ATOM 380 CZ TYR A 22 27.080 4.275 -13.815 1.00 53.52 C ATOM 381 OH TYR A 22 27.198 3.199 -14.664 1.00 35.31 O ATOM 0 H TYR A 22 25.615 8.557 -9.164 1.00 55.25 H new ATOM 0 HA TYR A 22 27.179 6.291 -9.557 1.00 21.33 H new ATOM 0 HB2 TYR A 22 25.666 7.930 -11.109 1.00 62.13 H new ATOM 0 HB3 TYR A 22 27.259 8.481 -11.588 1.00 62.13 H new ATOM 0 HD1 TYR A 22 25.850 5.084 -10.791 1.00 60.41 H new ATOM 0 HD2 TYR A 22 27.868 7.539 -13.630 1.00 41.40 H new ATOM 0 HE1 TYR A 22 26.060 3.160 -12.304 1.00 12.54 H new ATOM 0 HE2 TYR A 22 28.075 5.619 -15.146 1.00 41.34 H new ATOM 0 HH TYR A 22 27.662 3.477 -15.481 1.00 35.31 H new ATOM 391 N GLU A 23 28.902 9.112 -9.572 1.00 55.11 N ATOM 392 CA GLU A 23 30.247 9.663 -9.462 1.00 22.13 C ATOM 393 C GLU A 23 31.016 8.996 -8.325 1.00 24.11 C ATOM 394 O GLU A 23 30.426 8.372 -7.443 1.00 14.13 O ATOM 395 CB GLU A 23 30.186 11.175 -9.233 1.00 23.41 C ATOM 396 CG GLU A 23 30.729 11.988 -10.396 1.00 0.55 C ATOM 397 CD GLU A 23 32.157 12.447 -10.171 1.00 30.53 C ATOM 398 OE1 GLU A 23 32.416 13.100 -9.139 1.00 35.15 O ATOM 399 OE2 GLU A 23 33.016 12.151 -11.028 1.00 20.13 O ATOM 0 H GLU A 23 28.160 9.811 -9.590 1.00 55.11 H new ATOM 0 HA GLU A 23 30.771 9.466 -10.397 1.00 22.13 H new ATOM 0 HB2 GLU A 23 29.151 11.465 -9.049 1.00 23.41 H new ATOM 0 HB3 GLU A 23 30.750 11.421 -8.334 1.00 23.41 H new ATOM 0 HG2 GLU A 23 30.683 11.389 -11.306 1.00 0.55 H new ATOM 0 HG3 GLU A 23 30.092 12.858 -10.555 1.00 0.55 H new