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 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.293 K(o=-0.29,f=-0.9) USER MOD Single : A 21 THR OG1 : rot 92:sc= 1.22 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.707 4.790 -13.151 1.00 51.22 N ATOM 134 CA VAL A 8 7.330 6.106 -13.067 1.00 62.41 C ATOM 135 C VAL A 8 8.464 6.112 -12.048 1.00 12.52 C ATOM 136 O VAL A 8 9.303 7.013 -12.045 1.00 5.25 O ATOM 137 CB VAL A 8 6.304 7.189 -12.685 1.00 45.31 C ATOM 138 CG1 VAL A 8 5.937 7.082 -11.213 1.00 5.11 C ATOM 139 CG2 VAL A 8 6.847 8.573 -13.009 1.00 11.35 C ATOM 0 HA VAL A 8 7.732 6.330 -14.055 1.00 62.41 H new ATOM 0 HB VAL A 8 5.399 7.032 -13.272 1.00 45.31 H new ATOM 0 HG11 VAL A 8 5.211 7.855 -10.962 1.00 5.11 H new ATOM 0 HG12 VAL A 8 5.505 6.101 -11.016 1.00 5.11 H new ATOM 0 HG13 VAL A 8 6.832 7.213 -10.604 1.00 5.11 H new ATOM 0 HG21 VAL A 8 6.110 9.327 -12.733 1.00 11.35 H new ATOM 0 HG22 VAL A 8 7.767 8.743 -12.450 1.00 11.35 H new ATOM 0 HG23 VAL A 8 7.054 8.642 -14.077 1.00 11.35 H new ATOM 149 N ILE A 9 8.482 5.103 -11.185 1.00 30.54 N ATOM 150 CA ILE A 9 9.514 4.992 -10.161 1.00 71.52 C ATOM 151 C ILE A 9 10.887 4.773 -10.787 1.00 3.23 C ATOM 152 O ILE A 9 11.910 5.138 -10.206 1.00 71.51 O ATOM 153 CB ILE A 9 9.217 3.837 -9.186 1.00 3.45 C ATOM 154 CG1 ILE A 9 10.333 3.720 -8.145 1.00 42.33 C ATOM 155 CG2 ILE A 9 9.055 2.530 -9.946 1.00 21.42 C ATOM 156 CD1 ILE A 9 10.043 2.709 -7.058 1.00 54.25 C ATOM 0 H ILE A 9 7.794 4.350 -11.174 1.00 30.54 H new ATOM 0 HA ILE A 9 9.514 5.932 -9.609 1.00 71.52 H new ATOM 0 HB ILE A 9 8.282 4.050 -8.667 1.00 3.45 H new ATOM 0 HG12 ILE A 9 11.260 3.445 -8.648 1.00 42.33 H new ATOM 0 HG13 ILE A 9 10.496 4.696 -7.688 1.00 42.33 H new ATOM 0 HG21 ILE A 9 8.846 1.724 -9.243 1.00 21.42 H new ATOM 0 HG22 ILE A 9 8.229 2.620 -10.652 1.00 21.42 H new ATOM 0 HG23 ILE A 9 9.974 2.308 -10.489 1.00 21.42 H new ATOM 0 HD11 ILE A 9 10.877 2.680 -6.356 1.00 54.25 H new ATOM 0 HD12 ILE A 9 9.133 2.994 -6.529 1.00 54.25 H new ATOM 0 HD13 ILE A 9 9.910 1.723 -7.504 1.00 54.25 H new ATOM 168 N TRP A 10 10.902 4.178 -11.974 1.00 4.31 N ATOM 169 CA TRP A 10 12.151 3.913 -12.680 1.00 11.12 C ATOM 170 C TRP A 10 12.961 5.193 -12.853 1.00 1.04 C ATOM 171 O TRP A 10 14.179 5.198 -12.670 1.00 23.02 O ATOM 172 CB TRP A 10 11.865 3.287 -14.046 1.00 3.30 C ATOM 173 CG TRP A 10 11.953 1.791 -14.044 1.00 42.10 C ATOM 174 CD1 TRP A 10 10.931 0.910 -14.253 1.00 30.23 C ATOM 175 CD2 TRP A 10 13.127 1.002 -13.821 1.00 33.12 C ATOM 176 NE1 TRP A 10 11.398 -0.380 -14.173 1.00 5.14 N ATOM 177 CE2 TRP A 10 12.742 -0.350 -13.909 1.00 64.44 C ATOM 178 CE3 TRP A 10 14.465 1.306 -13.557 1.00 31.21 C ATOM 179 CZ2 TRP A 10 13.649 -1.394 -13.742 1.00 13.01 C ATOM 180 CZ3 TRP A 10 15.363 0.269 -13.391 1.00 21.14 C ATOM 181 CH2 TRP A 10 14.952 -1.068 -13.484 1.00 44.54 C ATOM 0 H TRP A 10 10.064 3.870 -12.468 1.00 4.31 H new ATOM 0 HA TRP A 10 12.736 3.214 -12.083 1.00 11.12 H new ATOM 0 HB2 TRP A 10 10.869 3.585 -14.373 1.00 3.30 H new ATOM 0 HB3 TRP A 10 12.571 3.684 -14.775 1.00 3.30 H new ATOM 0 HD1 TRP A 10 9.906 1.186 -14.452 1.00 30.23 H new ATOM 0 HE1 TRP A 10 10.836 -1.223 -14.291 1.00 5.14 H new ATOM 0 HE3 TRP A 10 14.791 2.333 -13.484 1.00 31.21 H new ATOM 0 HZ2 TRP A 10 13.334 -2.425 -13.814 1.00 13.01 H new ATOM 0 HZ3 TRP A 10 16.400 0.492 -13.186 1.00 21.14 H new ATOM 0 HH2 TRP A 10 15.678 -1.856 -13.349 1.00 44.54 H new ATOM 192 N LEU A 11 12.279 6.277 -13.205 1.00 72.24 N ATOM 193 CA LEU A 11 12.936 7.564 -13.403 1.00 1.25 C ATOM 194 C LEU A 11 13.201 8.251 -12.066 1.00 62.54 C ATOM 195 O LEU A 11 14.204 8.946 -11.902 1.00 70.04 O ATOM 196 CB LEU A 11 12.078 8.467 -14.291 1.00 32.52 C ATOM 197 CG LEU A 11 12.198 8.235 -15.798 1.00 14.15 C ATOM 198 CD1 LEU A 11 10.885 8.560 -16.494 1.00 30.35 C ATOM 199 CD2 LEU A 11 13.331 9.069 -16.377 1.00 0.13 C ATOM 0 H LEU A 11 11.271 6.290 -13.359 1.00 72.24 H new ATOM 0 HA LEU A 11 13.892 7.384 -13.895 1.00 1.25 H new ATOM 0 HB2 LEU A 11 11.034 8.338 -14.006 1.00 32.52 H new ATOM 0 HB3 LEU A 11 12.340 9.504 -14.081 1.00 32.52 H new ATOM 0 HG LEU A 11 12.425 7.182 -15.968 1.00 14.15 H new ATOM 0 HD11 LEU A 11 10.989 8.389 -17.565 1.00 30.35 H new ATOM 0 HD12 LEU A 11 10.096 7.920 -16.099 1.00 30.35 H new ATOM 0 HD13 LEU A 11 10.628 9.604 -16.316 1.00 30.35 H new ATOM 0 HD21 LEU A 11 13.402 8.891 -17.450 1.00 0.13 H new ATOM 0 HD22 LEU A 11 13.134 10.126 -16.196 1.00 0.13 H new ATOM 0 HD23 LEU A 11 14.270 8.788 -15.900 1.00 0.13 H new ATOM 211 N TYR A 12 12.298 8.049 -11.114 1.00 75.31 N ATOM 212 CA TYR A 12 12.434 8.648 -9.792 1.00 15.11 C ATOM 213 C TYR A 12 13.467 7.898 -8.957 1.00 71.22 C ATOM 214 O TYR A 12 13.795 8.305 -7.843 1.00 25.20 O ATOM 215 CB TYR A 12 11.085 8.653 -9.070 1.00 50.31 C ATOM 216 CG TYR A 12 10.043 9.520 -9.740 1.00 10.41 C ATOM 217 CD1 TYR A 12 10.406 10.672 -10.426 1.00 40.53 C ATOM 218 CD2 TYR A 12 8.695 9.187 -9.687 1.00 61.30 C ATOM 219 CE1 TYR A 12 9.457 11.468 -11.039 1.00 22.11 C ATOM 220 CE2 TYR A 12 7.740 9.975 -10.298 1.00 55.41 C ATOM 221 CZ TYR A 12 8.125 11.115 -10.972 1.00 45.13 C ATOM 222 OH TYR A 12 7.177 11.904 -11.582 1.00 44.05 O ATOM 0 H TYR A 12 11.463 7.475 -11.233 1.00 75.31 H new ATOM 0 HA TYR A 12 12.774 9.676 -9.920 1.00 15.11 H new ATOM 0 HB2 TYR A 12 10.711 7.631 -9.010 1.00 50.31 H new ATOM 0 HB3 TYR A 12 11.231 9.000 -8.047 1.00 50.31 H new ATOM 0 HD1 TYR A 12 11.448 10.950 -10.481 1.00 40.53 H new ATOM 0 HD2 TYR A 12 8.389 8.296 -9.159 1.00 61.30 H new ATOM 0 HE1 TYR A 12 9.756 12.361 -11.567 1.00 22.11 H new ATOM 0 HE2 TYR A 12 6.697 9.700 -10.248 1.00 55.41 H new ATOM 0 HH TYR A 12 6.288 11.515 -11.442 1.00 44.05 H new ATOM 232 N SER A 13 13.976 6.799 -9.506 1.00 2.34 N ATOM 233 CA SER A 13 14.970 5.989 -8.812 1.00 22.23 C ATOM 234 C SER A 13 16.146 5.668 -9.729 1.00 60.14 C ATOM 235 O SER A 13 16.842 4.671 -9.539 1.00 73.24 O ATOM 236 CB SER A 13 14.337 4.692 -8.303 1.00 1.31 C ATOM 237 OG SER A 13 14.672 4.459 -6.946 1.00 3.41 O ATOM 0 H SER A 13 13.716 6.450 -10.429 1.00 2.34 H new ATOM 0 HA SER A 13 15.340 6.562 -7.962 1.00 22.23 H new ATOM 0 HB2 SER A 13 13.254 4.746 -8.409 1.00 1.31 H new ATOM 0 HB3 SER A 13 14.675 3.855 -8.913 1.00 1.31 H new ATOM 0 HG SER A 13 14.254 3.625 -6.644 1.00 3.41 H new ATOM 243 N ALA A 14 16.361 6.521 -10.725 1.00 41.14 N ATOM 244 CA ALA A 14 17.453 6.331 -11.672 1.00 60.20 C ATOM 245 C ALA A 14 18.418 7.512 -11.642 1.00 75.42 C ATOM 246 O ALA A 14 19.618 7.351 -11.865 1.00 52.51 O ATOM 247 CB ALA A 14 16.905 6.130 -13.077 1.00 14.10 C ATOM 0 H ALA A 14 15.793 7.351 -10.897 1.00 41.14 H new ATOM 0 HA ALA A 14 18.004 5.438 -11.378 1.00 60.20 H new ATOM 0 HB1 ALA A 14 17.732 5.989 -13.773 1.00 14.10 H new ATOM 0 HB2 ALA A 14 16.262 5.250 -13.094 1.00 14.10 H new ATOM 0 HB3 ALA A 14 16.328 7.007 -13.371 1.00 14.10 H new ATOM 253 N PHE A 15 17.885 8.698 -11.366 1.00 63.52 N ATOM 254 CA PHE A 15 18.699 9.906 -11.309 1.00 42.21 C ATOM 255 C PHE A 15 19.327 10.075 -9.928 1.00 74.44 C ATOM 256 O PHE A 15 19.986 11.077 -9.653 1.00 30.03 O ATOM 257 CB PHE A 15 17.852 11.134 -11.650 1.00 33.32 C ATOM 258 CG PHE A 15 18.070 11.644 -13.045 1.00 50.25 C ATOM 259 CD1 PHE A 15 17.460 11.027 -14.126 1.00 44.31 C ATOM 260 CD2 PHE A 15 18.884 12.741 -13.277 1.00 2.23 C ATOM 261 CE1 PHE A 15 17.660 11.495 -15.411 1.00 63.33 C ATOM 262 CE2 PHE A 15 19.087 13.213 -14.560 1.00 4.32 C ATOM 263 CZ PHE A 15 18.474 12.590 -15.628 1.00 73.34 C ATOM 0 H PHE A 15 16.894 8.848 -11.179 1.00 63.52 H new ATOM 0 HA PHE A 15 19.499 9.809 -12.043 1.00 42.21 H new ATOM 0 HB2 PHE A 15 16.798 10.885 -11.523 1.00 33.32 H new ATOM 0 HB3 PHE A 15 18.079 11.930 -10.941 1.00 33.32 H new ATOM 0 HD1 PHE A 15 16.822 10.171 -13.962 1.00 44.31 H new ATOM 0 HD2 PHE A 15 19.366 13.233 -12.445 1.00 2.23 H new ATOM 0 HE1 PHE A 15 17.180 11.005 -16.245 1.00 63.33 H new ATOM 0 HE2 PHE A 15 19.725 14.069 -14.727 1.00 4.32 H new ATOM 0 HZ PHE A 15 18.630 12.958 -16.631 1.00 73.34 H new ATOM 273 N ARG A 16 19.116 9.087 -9.065 1.00 33.22 N ATOM 274 CA ARG A 16 19.658 9.126 -7.712 1.00 64.42 C ATOM 275 C ARG A 16 20.759 8.084 -7.538 1.00 65.41 C ATOM 276 O ARG A 16 21.771 8.337 -6.885 1.00 52.42 O ATOM 277 CB ARG A 16 18.548 8.886 -6.687 1.00 42.13 C ATOM 278 CG ARG A 16 17.471 9.958 -6.695 1.00 75.11 C ATOM 279 CD ARG A 16 17.993 11.277 -6.147 1.00 73.05 C ATOM 280 NE ARG A 16 17.685 12.397 -7.033 1.00 4.23 N ATOM 281 CZ ARG A 16 17.714 13.668 -6.647 1.00 22.01 C ATOM 282 NH1 ARG A 16 18.035 13.978 -5.399 1.00 2.25 N ATOM 283 NH2 ARG A 16 17.422 14.632 -7.511 1.00 60.31 N ATOM 0 H ARG A 16 18.574 8.250 -9.278 1.00 33.22 H new ATOM 0 HA ARG A 16 20.087 10.115 -7.548 1.00 64.42 H new ATOM 0 HB2 ARG A 16 18.087 7.918 -6.883 1.00 42.13 H new ATOM 0 HB3 ARG A 16 18.989 8.833 -5.692 1.00 42.13 H new ATOM 0 HG2 ARG A 16 17.109 10.104 -7.713 1.00 75.11 H new ATOM 0 HG3 ARG A 16 16.621 9.626 -6.099 1.00 75.11 H new ATOM 0 HD2 ARG A 16 17.556 11.460 -5.165 1.00 73.05 H new ATOM 0 HD3 ARG A 16 19.072 11.210 -6.008 1.00 73.05 H new ATOM 0 HE ARG A 16 17.434 12.192 -8.000 1.00 4.23 H new ATOM 0 HH11 ARG A 16 18.261 13.240 -4.732 1.00 2.25 H new ATOM 0 HH12 ARG A 16 18.056 14.955 -5.105 1.00 2.25 H new ATOM 0 HH21 ARG A 16 17.175 14.398 -8.472 1.00 60.31 H new ATOM 0 HH22 ARG A 16 17.445 15.607 -7.214 1.00 60.31 H new ATOM 297 N GLY A 17 20.554 6.909 -8.127 1.00 45.20 N ATOM 298 CA GLY A 17 21.537 5.846 -8.025 1.00 4.43 C ATOM 299 C GLY A 17 22.388 5.721 -9.273 1.00 40.20 C ATOM 300 O GLY A 17 23.078 4.720 -9.465 1.00 72.23 O ATOM 0 H GLY A 17 19.725 6.675 -8.673 1.00 45.20 H new ATOM 0 HA2 GLY A 17 22.182 6.033 -7.167 1.00 4.43 H new ATOM 0 HA3 GLY A 17 21.027 4.900 -7.841 1.00 4.43 H new ATOM 304 N VAL A 18 22.339 6.740 -10.126 1.00 33.14 N ATOM 305 CA VAL A 18 23.110 6.740 -11.363 1.00 23.43 C ATOM 306 C VAL A 18 23.513 8.155 -11.760 1.00 0.44 C ATOM 307 O VAL A 18 23.682 8.454 -12.941 1.00 44.03 O ATOM 308 CB VAL A 18 22.318 6.100 -12.518 1.00 71.12 C ATOM 309 CG1 VAL A 18 23.248 5.731 -13.664 1.00 11.40 C ATOM 310 CG2 VAL A 18 21.553 4.880 -12.028 1.00 30.21 C ATOM 0 H VAL A 18 21.773 7.576 -9.982 1.00 33.14 H new ATOM 0 HA VAL A 18 24.007 6.149 -11.176 1.00 23.43 H new ATOM 0 HB VAL A 18 21.597 6.829 -12.888 1.00 71.12 H new ATOM 0 HG11 VAL A 18 22.670 5.280 -14.471 1.00 11.40 H new ATOM 0 HG12 VAL A 18 23.746 6.628 -14.032 1.00 11.40 H new ATOM 0 HG13 VAL A 18 23.995 5.020 -13.312 1.00 11.40 H new ATOM 0 HG21 VAL A 18 20.999 4.441 -12.858 1.00 30.21 H new ATOM 0 HG22 VAL A 18 22.254 4.146 -11.631 1.00 30.21 H new ATOM 0 HG23 VAL A 18 20.857 5.178 -11.244 1.00 30.21 H new ATOM 320 N GLN A 19 23.665 9.023 -10.764 1.00 31.41 N ATOM 321 CA GLN A 19 24.048 10.408 -11.010 1.00 32.11 C ATOM 322 C GLN A 19 24.874 10.958 -9.852 1.00 50.10 C ATOM 323 O GLN A 19 26.095 11.089 -9.954 1.00 15.34 O ATOM 324 CB GLN A 19 22.804 11.273 -11.221 1.00 1.10 C ATOM 325 CG GLN A 19 23.116 12.747 -11.423 1.00 13.34 C ATOM 326 CD GLN A 19 22.605 13.612 -10.287 1.00 5.21 C ATOM 327 OE1 GLN A 19 23.383 14.267 -9.592 1.00 42.34 O ATOM 328 NE2 GLN A 19 21.292 13.619 -10.092 1.00 0.23 N ATOM 0 H GLN A 19 23.529 8.791 -9.780 1.00 31.41 H new ATOM 0 HA GLN A 19 24.658 10.435 -11.913 1.00 32.11 H new ATOM 0 HB2 GLN A 19 22.257 10.903 -12.089 1.00 1.10 H new ATOM 0 HB3 GLN A 19 22.145 11.164 -10.359 1.00 1.10 H new ATOM 0 HG2 GLN A 19 24.194 12.877 -11.517 1.00 13.34 H new ATOM 0 HG3 GLN A 19 22.671 13.084 -12.360 1.00 13.34 H new ATOM 0 HE21 GLN A 19 20.684 13.061 -10.692 1.00 0.23 H new ATOM 0 HE22 GLN A 19 20.891 14.182 -9.342 1.00 0.23 H new ATOM 337 N LEU A 20 24.202 11.279 -8.752 1.00 74.12 N ATOM 338 CA LEU A 20 24.874 11.816 -7.574 1.00 34.31 C ATOM 339 C LEU A 20 25.419 10.692 -6.698 1.00 75.24 C ATOM 340 O LEU A 20 26.179 10.933 -5.761 1.00 4.15 O ATOM 341 CB LEU A 20 23.910 12.686 -6.765 1.00 41.12 C ATOM 342 CG LEU A 20 24.551 13.775 -5.904 1.00 51.22 C ATOM 343 CD1 LEU A 20 24.421 15.133 -6.577 1.00 34.12 C ATOM 344 CD2 LEU A 20 23.920 13.801 -4.520 1.00 13.02 C ATOM 0 H LEU A 20 23.192 11.177 -8.651 1.00 74.12 H new ATOM 0 HA LEU A 20 25.711 12.428 -7.911 1.00 34.31 H new ATOM 0 HB2 LEU A 20 23.213 13.160 -7.456 1.00 41.12 H new ATOM 0 HB3 LEU A 20 23.323 12.036 -6.116 1.00 41.12 H new ATOM 0 HG LEU A 20 25.611 13.547 -5.794 1.00 51.22 H new ATOM 0 HD11 LEU A 20 24.883 15.896 -5.950 1.00 34.12 H new ATOM 0 HD12 LEU A 20 24.920 15.108 -7.546 1.00 34.12 H new ATOM 0 HD13 LEU A 20 23.366 15.369 -6.719 1.00 34.12 H new ATOM 0 HD21 LEU A 20 24.389 14.582 -3.921 1.00 13.02 H new ATOM 0 HD22 LEU A 20 22.853 14.004 -4.610 1.00 13.02 H new ATOM 0 HD23 LEU A 20 24.066 12.836 -4.035 1.00 13.02 H new ATOM 356 N THR A 21 25.026 9.461 -7.012 1.00 30.11 N ATOM 357 CA THR A 21 25.475 8.299 -6.255 1.00 44.32 C ATOM 358 C THR A 21 26.391 7.416 -7.095 1.00 50.33 C ATOM 359 O THR A 21 27.259 6.723 -6.565 1.00 3.34 O ATOM 360 CB THR A 21 24.285 7.458 -5.758 1.00 32.04 C ATOM 361 OG1 THR A 21 23.450 8.248 -4.903 1.00 71.24 O ATOM 362 CG2 THR A 21 24.769 6.227 -5.005 1.00 54.44 C ATOM 0 H THR A 21 24.398 9.243 -7.785 1.00 30.11 H new ATOM 0 HA THR A 21 26.028 8.677 -5.395 1.00 44.32 H new ATOM 0 HB THR A 21 23.712 7.132 -6.626 1.00 32.04 H new ATOM 0 HG1 THR A 21 22.748 8.676 -5.436 1.00 71.24 H new ATOM 0 HG21 THR A 21 23.911 5.648 -4.664 1.00 54.44 H new ATOM 0 HG22 THR A 21 25.381 5.613 -5.666 1.00 54.44 H new ATOM 0 HG23 THR A 21 25.363 6.537 -4.145 1.00 54.44 H new ATOM 370 N TYR A 22 26.192 7.446 -8.408 1.00 42.43 N ATOM 371 CA TYR A 22 26.999 6.647 -9.322 1.00 65.11 C ATOM 372 C TYR A 22 28.484 6.948 -9.143 1.00 24.23 C ATOM 373 O TYR A 22 29.304 6.037 -9.037 1.00 24.44 O ATOM 374 CB TYR A 22 26.585 6.915 -10.770 1.00 33.31 C ATOM 375 CG TYR A 22 26.643 5.689 -11.653 1.00 64.11 C ATOM 376 CD1 TYR A 22 26.002 4.512 -11.285 1.00 43.31 C ATOM 377 CD2 TYR A 22 27.340 5.707 -12.855 1.00 25.33 C ATOM 378 CE1 TYR A 22 26.054 3.389 -12.088 1.00 54.54 C ATOM 379 CE2 TYR A 22 27.396 4.589 -13.665 1.00 51.30 C ATOM 380 CZ TYR A 22 26.751 3.433 -13.278 1.00 2.15 C ATOM 381 OH TYR A 22 26.805 2.317 -14.081 1.00 42.42 O ATOM 0 H TYR A 22 25.478 8.015 -8.863 1.00 42.43 H new ATOM 0 HA TYR A 22 26.829 5.595 -9.091 1.00 65.11 H new ATOM 0 HB2 TYR A 22 25.570 7.313 -10.781 1.00 33.31 H new ATOM 0 HB3 TYR A 22 27.234 7.685 -11.188 1.00 33.31 H new ATOM 0 HD1 TYR A 22 25.454 4.475 -10.355 1.00 43.31 H new ATOM 0 HD2 TYR A 22 27.847 6.610 -13.161 1.00 25.33 H new ATOM 0 HE1 TYR A 22 25.552 2.482 -11.786 1.00 54.54 H new ATOM 0 HE2 TYR A 22 27.942 4.620 -14.596 1.00 51.30 H new ATOM 0 HH TYR A 22 27.334 2.515 -14.882 1.00 42.42 H new ATOM 391 N GLU A 23 28.821 8.233 -9.109 1.00 42.43 N ATOM 392 CA GLU A 23 30.207 8.655 -8.943 1.00 1.11 C ATOM 393 C GLU A 23 30.845 7.964 -7.741 1.00 44.51 C ATOM 394 O GLU A 23 30.315 8.011 -6.631 1.00 24.45 O ATOM 395 CB GLU A 23 30.284 10.174 -8.773 1.00 25.33 C ATOM 396 CG GLU A 23 30.972 10.881 -9.928 1.00 5.41 C ATOM 397 CD GLU A 23 31.472 12.263 -9.552 1.00 34.04 C ATOM 398 OE1 GLU A 23 32.562 12.357 -8.951 1.00 0.22 O ATOM 399 OE2 GLU A 23 30.771 13.250 -9.859 1.00 11.22 O ATOM 0 H GLU A 23 28.154 9.000 -9.194 1.00 42.43 H new ATOM 0 HA GLU A 23 30.758 8.369 -9.839 1.00 1.11 H new ATOM 0 HB2 GLU A 23 29.275 10.571 -8.665 1.00 25.33 H new ATOM 0 HB3 GLU A 23 30.817 10.401 -7.850 1.00 25.33 H new ATOM 0 HG2 GLU A 23 31.811 10.276 -10.271 1.00 5.41 H new ATOM 0 HG3 GLU A 23 30.277 10.965 -10.763 1.00 5.41 H new