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= -0.14 X(o=-0.14,f=0.04) USER MOD Single : A 21 THR OG1 : rot 119:sc= 1.21 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 7.266 4.132 -11.809 1.00 40.05 N ATOM 134 CA VAL A 8 8.327 5.116 -11.984 1.00 44.41 C ATOM 135 C VAL A 8 9.486 4.850 -11.030 1.00 64.23 C ATOM 136 O VAL A 8 10.517 5.522 -11.087 1.00 31.43 O ATOM 137 CB VAL A 8 7.808 6.548 -11.756 1.00 11.32 C ATOM 138 CG1 VAL A 8 8.830 7.569 -12.231 1.00 2.41 C ATOM 139 CG2 VAL A 8 6.474 6.749 -12.460 1.00 4.44 C ATOM 0 HA VAL A 8 8.677 5.024 -13.012 1.00 44.41 H new ATOM 0 HB VAL A 8 7.655 6.694 -10.687 1.00 11.32 H new ATOM 0 HG11 VAL A 8 8.445 8.575 -12.062 1.00 2.41 H new ATOM 0 HG12 VAL A 8 9.760 7.438 -11.677 1.00 2.41 H new ATOM 0 HG13 VAL A 8 9.019 7.427 -13.295 1.00 2.41 H new ATOM 0 HG21 VAL A 8 6.122 7.766 -12.288 1.00 4.44 H new ATOM 0 HG22 VAL A 8 6.599 6.584 -13.530 1.00 4.44 H new ATOM 0 HG23 VAL A 8 5.745 6.041 -12.066 1.00 4.44 H new ATOM 149 N ILE A 9 9.311 3.865 -10.155 1.00 51.34 N ATOM 150 CA ILE A 9 10.343 3.509 -9.190 1.00 63.10 C ATOM 151 C ILE A 9 11.658 3.178 -9.888 1.00 40.01 C ATOM 152 O ILE A 9 12.730 3.274 -9.291 1.00 44.04 O ATOM 153 CB ILE A 9 9.916 2.307 -8.327 1.00 64.44 C ATOM 154 CG1 ILE A 9 11.037 1.922 -7.360 1.00 24.42 C ATOM 155 CG2 ILE A 9 9.544 1.126 -9.212 1.00 32.04 C ATOM 156 CD1 ILE A 9 10.538 1.329 -6.061 1.00 14.21 C ATOM 0 H ILE A 9 8.464 3.300 -10.095 1.00 51.34 H new ATOM 0 HA ILE A 9 10.485 4.376 -8.545 1.00 63.10 H new ATOM 0 HB ILE A 9 9.040 2.590 -7.744 1.00 64.44 H new ATOM 0 HG12 ILE A 9 11.696 1.204 -7.848 1.00 24.42 H new ATOM 0 HG13 ILE A 9 11.636 2.806 -7.140 1.00 24.42 H new ATOM 0 HG21 ILE A 9 9.244 0.284 -8.588 1.00 32.04 H new ATOM 0 HG22 ILE A 9 8.717 1.407 -9.864 1.00 32.04 H new ATOM 0 HG23 ILE A 9 10.404 0.841 -9.818 1.00 32.04 H new ATOM 0 HD11 ILE A 9 11.387 1.080 -5.425 1.00 14.21 H new ATOM 0 HD12 ILE A 9 9.903 2.053 -5.551 1.00 14.21 H new ATOM 0 HD13 ILE A 9 9.964 0.426 -6.270 1.00 14.21 H new ATOM 168 N TRP A 10 11.567 2.790 -11.155 1.00 2.20 N ATOM 169 CA TRP A 10 12.750 2.447 -11.936 1.00 24.23 C ATOM 170 C TRP A 10 13.592 3.686 -12.223 1.00 34.43 C ATOM 171 O TRP A 10 14.819 3.611 -12.299 1.00 73.13 O ATOM 172 CB TRP A 10 12.343 1.776 -13.249 1.00 4.13 C ATOM 173 CG TRP A 10 12.576 2.638 -14.453 1.00 32.32 C ATOM 174 CD1 TRP A 10 11.641 3.363 -15.135 1.00 35.33 C ATOM 175 CD2 TRP A 10 13.824 2.862 -15.118 1.00 14.31 C ATOM 176 NE1 TRP A 10 12.232 4.024 -16.184 1.00 11.53 N ATOM 177 CE2 TRP A 10 13.571 3.735 -16.195 1.00 34.25 C ATOM 178 CE3 TRP A 10 15.130 2.413 -14.908 1.00 0.34 C ATOM 179 CZ2 TRP A 10 14.576 4.164 -17.057 1.00 23.24 C ATOM 180 CZ3 TRP A 10 16.127 2.840 -15.764 1.00 71.23 C ATOM 181 CH2 TRP A 10 15.846 3.708 -16.827 1.00 42.34 C ATOM 0 H TRP A 10 10.687 2.705 -11.663 1.00 2.20 H new ATOM 0 HA TRP A 10 13.351 1.750 -11.351 1.00 24.23 H new ATOM 0 HB2 TRP A 10 12.902 0.847 -13.362 1.00 4.13 H new ATOM 0 HB3 TRP A 10 11.287 1.509 -13.201 1.00 4.13 H new ATOM 0 HD1 TRP A 10 10.591 3.410 -14.886 1.00 35.33 H new ATOM 0 HE1 TRP A 10 11.752 4.632 -16.847 1.00 11.53 H new ATOM 0 HE3 TRP A 10 15.356 1.744 -14.091 1.00 0.34 H new ATOM 0 HZ2 TRP A 10 14.362 4.833 -17.878 1.00 23.24 H new ATOM 0 HZ3 TRP A 10 17.140 2.499 -15.611 1.00 71.23 H new ATOM 0 HH2 TRP A 10 16.648 4.024 -17.478 1.00 42.34 H new ATOM 192 N LEU A 11 12.925 4.824 -12.380 1.00 45.15 N ATOM 193 CA LEU A 11 13.613 6.080 -12.659 1.00 12.30 C ATOM 194 C LEU A 11 13.967 6.806 -11.365 1.00 15.02 C ATOM 195 O LEU A 11 14.848 7.666 -11.344 1.00 75.12 O ATOM 196 CB LEU A 11 12.740 6.978 -13.538 1.00 62.22 C ATOM 197 CG LEU A 11 13.203 7.155 -14.985 1.00 4.45 C ATOM 198 CD1 LEU A 11 12.270 8.095 -15.732 1.00 44.14 C ATOM 199 CD2 LEU A 11 14.633 7.675 -15.027 1.00 0.13 C ATOM 0 H LEU A 11 11.910 4.903 -12.319 1.00 45.15 H new ATOM 0 HA LEU A 11 14.537 5.850 -13.189 1.00 12.30 H new ATOM 0 HB2 LEU A 11 11.729 6.570 -13.548 1.00 62.22 H new ATOM 0 HB3 LEU A 11 12.682 7.962 -13.073 1.00 62.22 H new ATOM 0 HG LEU A 11 13.176 6.183 -15.477 1.00 4.45 H new ATOM 0 HD11 LEU A 11 12.615 8.209 -16.760 1.00 44.14 H new ATOM 0 HD12 LEU A 11 11.261 7.683 -15.731 1.00 44.14 H new ATOM 0 HD13 LEU A 11 12.264 9.068 -15.241 1.00 44.14 H new ATOM 0 HD21 LEU A 11 14.946 7.795 -16.064 1.00 0.13 H new ATOM 0 HD22 LEU A 11 14.685 8.638 -14.518 1.00 0.13 H new ATOM 0 HD23 LEU A 11 15.293 6.965 -14.529 1.00 0.13 H new ATOM 211 N TYR A 12 13.276 6.452 -10.287 1.00 12.43 N ATOM 212 CA TYR A 12 13.517 7.070 -8.988 1.00 53.01 C ATOM 213 C TYR A 12 14.617 6.333 -8.230 1.00 14.00 C ATOM 214 O TYR A 12 15.292 6.909 -7.377 1.00 54.41 O ATOM 215 CB TYR A 12 12.231 7.083 -8.159 1.00 61.54 C ATOM 216 CG TYR A 12 11.149 7.969 -8.734 1.00 22.03 C ATOM 217 CD1 TYR A 12 11.467 9.156 -9.382 1.00 62.44 C ATOM 218 CD2 TYR A 12 9.809 7.619 -8.628 1.00 55.11 C ATOM 219 CE1 TYR A 12 10.482 9.969 -9.908 1.00 32.22 C ATOM 220 CE2 TYR A 12 8.817 8.425 -9.152 1.00 15.42 C ATOM 221 CZ TYR A 12 9.158 9.599 -9.790 1.00 41.42 C ATOM 222 OH TYR A 12 8.174 10.406 -10.313 1.00 53.04 O ATOM 0 H TYR A 12 12.545 5.741 -10.287 1.00 12.43 H new ATOM 0 HA TYR A 12 13.842 8.096 -9.157 1.00 53.01 H new ATOM 0 HB2 TYR A 12 11.850 6.065 -8.078 1.00 61.54 H new ATOM 0 HB3 TYR A 12 12.464 7.417 -7.148 1.00 61.54 H new ATOM 0 HD1 TYR A 12 12.502 9.448 -9.476 1.00 62.44 H new ATOM 0 HD2 TYR A 12 9.538 6.701 -8.127 1.00 55.11 H new ATOM 0 HE1 TYR A 12 10.747 10.889 -10.409 1.00 32.22 H new ATOM 0 HE2 TYR A 12 7.780 8.137 -9.062 1.00 15.42 H new ATOM 0 HH TYR A 12 7.297 10.002 -10.147 1.00 53.04 H new ATOM 232 N SER A 13 14.791 5.054 -8.548 1.00 41.45 N ATOM 233 CA SER A 13 15.806 4.236 -7.896 1.00 64.23 C ATOM 234 C SER A 13 17.086 4.195 -8.726 1.00 23.33 C ATOM 235 O SER A 13 18.151 3.833 -8.226 1.00 62.03 O ATOM 236 CB SER A 13 15.282 2.816 -7.676 1.00 24.54 C ATOM 237 OG SER A 13 15.830 2.247 -6.499 1.00 64.20 O ATOM 0 H SER A 13 14.242 4.562 -9.253 1.00 41.45 H new ATOM 0 HA SER A 13 16.034 4.685 -6.930 1.00 64.23 H new ATOM 0 HB2 SER A 13 14.195 2.833 -7.603 1.00 24.54 H new ATOM 0 HB3 SER A 13 15.534 2.195 -8.535 1.00 24.54 H new ATOM 0 HG SER A 13 15.478 1.340 -6.380 1.00 64.20 H new ATOM 243 N ALA A 14 16.973 4.568 -9.996 1.00 52.31 N ATOM 244 CA ALA A 14 18.120 4.576 -10.895 1.00 51.44 C ATOM 245 C ALA A 14 18.807 5.938 -10.897 1.00 33.12 C ATOM 246 O ALA A 14 19.986 6.049 -11.234 1.00 14.45 O ATOM 247 CB ALA A 14 17.688 4.199 -12.305 1.00 3.42 C ATOM 0 H ALA A 14 16.098 4.869 -10.426 1.00 52.31 H new ATOM 0 HA ALA A 14 18.837 3.837 -10.536 1.00 51.44 H new ATOM 0 HB1 ALA A 14 18.555 4.209 -12.966 1.00 3.42 H new ATOM 0 HB2 ALA A 14 17.249 3.201 -12.297 1.00 3.42 H new ATOM 0 HB3 ALA A 14 16.950 4.917 -12.664 1.00 3.42 H new ATOM 253 N PHE A 15 18.062 6.972 -10.519 1.00 32.40 N ATOM 254 CA PHE A 15 18.599 8.327 -10.478 1.00 71.34 C ATOM 255 C PHE A 15 19.333 8.582 -9.165 1.00 63.44 C ATOM 256 O PHE A 15 19.820 9.685 -8.918 1.00 14.11 O ATOM 257 CB PHE A 15 17.474 9.349 -10.654 1.00 3.34 C ATOM 258 CG PHE A 15 17.344 9.862 -12.059 1.00 72.13 C ATOM 259 CD1 PHE A 15 17.370 8.988 -13.135 1.00 12.44 C ATOM 260 CD2 PHE A 15 17.195 11.217 -12.306 1.00 14.25 C ATOM 261 CE1 PHE A 15 17.251 9.458 -14.429 1.00 72.30 C ATOM 262 CE2 PHE A 15 17.075 11.692 -13.598 1.00 13.40 C ATOM 263 CZ PHE A 15 17.102 10.811 -14.661 1.00 12.20 C ATOM 0 H PHE A 15 17.085 6.897 -10.237 1.00 32.40 H new ATOM 0 HA PHE A 15 19.310 8.435 -11.297 1.00 71.34 H new ATOM 0 HB2 PHE A 15 16.530 8.894 -10.353 1.00 3.34 H new ATOM 0 HB3 PHE A 15 17.650 10.190 -9.984 1.00 3.34 H new ATOM 0 HD1 PHE A 15 17.484 7.928 -12.960 1.00 12.44 H new ATOM 0 HD2 PHE A 15 17.172 11.911 -11.478 1.00 14.25 H new ATOM 0 HE1 PHE A 15 17.275 8.767 -15.259 1.00 72.30 H new ATOM 0 HE2 PHE A 15 16.960 12.751 -13.776 1.00 13.40 H new ATOM 0 HZ PHE A 15 17.007 11.179 -15.672 1.00 12.20 H new ATOM 273 N ARG A 16 19.409 7.553 -8.327 1.00 73.12 N ATOM 274 CA ARG A 16 20.082 7.665 -7.039 1.00 13.02 C ATOM 275 C ARG A 16 21.377 6.859 -7.030 1.00 30.51 C ATOM 276 O ARG A 16 22.375 7.275 -6.444 1.00 23.43 O ATOM 277 CB ARG A 16 19.161 7.184 -5.915 1.00 44.42 C ATOM 278 CG ARG A 16 18.614 5.783 -6.134 1.00 1.34 C ATOM 279 CD ARG A 16 17.787 5.317 -4.946 1.00 13.10 C ATOM 280 NE ARG A 16 16.479 5.966 -4.901 1.00 61.04 N ATOM 281 CZ ARG A 16 15.508 5.606 -4.070 1.00 20.04 C ATOM 282 NH1 ARG A 16 15.697 4.608 -3.217 1.00 53.03 N ATOM 283 NH2 ARG A 16 14.345 6.245 -4.089 1.00 4.21 N ATOM 0 H ARG A 16 19.013 6.633 -8.517 1.00 73.12 H new ATOM 0 HA ARG A 16 20.327 8.714 -6.875 1.00 13.02 H new ATOM 0 HB2 ARG A 16 19.708 7.208 -4.973 1.00 44.42 H new ATOM 0 HB3 ARG A 16 18.327 7.879 -5.817 1.00 44.42 H new ATOM 0 HG2 ARG A 16 18.000 5.767 -7.035 1.00 1.34 H new ATOM 0 HG3 ARG A 16 19.439 5.090 -6.299 1.00 1.34 H new ATOM 0 HD2 ARG A 16 17.654 4.236 -4.999 1.00 13.10 H new ATOM 0 HD3 ARG A 16 18.328 5.527 -4.023 1.00 13.10 H new ATOM 0 HE ARG A 16 16.302 6.738 -5.543 1.00 61.04 H new ATOM 0 HH11 ARG A 16 16.590 4.115 -3.198 1.00 53.03 H new ATOM 0 HH12 ARG A 16 14.949 4.333 -2.580 1.00 53.03 H new ATOM 0 HH21 ARG A 16 14.196 7.014 -4.743 1.00 4.21 H new ATOM 0 HH22 ARG A 16 13.600 5.967 -3.450 1.00 4.21 H new ATOM 297 N GLY A 17 21.352 5.701 -7.684 1.00 42.22 N ATOM 298 CA GLY A 17 22.530 4.854 -7.739 1.00 15.53 C ATOM 299 C GLY A 17 23.246 4.943 -9.071 1.00 43.24 C ATOM 300 O GLY A 17 24.072 4.090 -9.399 1.00 14.43 O ATOM 0 H GLY A 17 20.537 5.335 -8.176 1.00 42.22 H new ATOM 0 HA2 GLY A 17 23.216 5.139 -6.941 1.00 15.53 H new ATOM 0 HA3 GLY A 17 22.239 3.820 -7.555 1.00 15.53 H new ATOM 304 N VAL A 18 22.930 5.978 -9.844 1.00 70.41 N ATOM 305 CA VAL A 18 23.549 6.174 -11.149 1.00 42.43 C ATOM 306 C VAL A 18 23.631 7.656 -11.501 1.00 23.42 C ATOM 307 O VAL A 18 23.647 8.024 -12.675 1.00 14.42 O ATOM 308 CB VAL A 18 22.772 5.438 -12.256 1.00 71.42 C ATOM 309 CG1 VAL A 18 23.624 5.304 -13.509 1.00 22.21 C ATOM 310 CG2 VAL A 18 22.312 4.073 -11.766 1.00 23.12 C ATOM 0 H VAL A 18 22.249 6.693 -9.589 1.00 70.41 H new ATOM 0 HA VAL A 18 24.556 5.761 -11.086 1.00 42.43 H new ATOM 0 HB VAL A 18 21.889 6.025 -12.508 1.00 71.42 H new ATOM 0 HG11 VAL A 18 23.058 4.781 -14.280 1.00 22.21 H new ATOM 0 HG12 VAL A 18 23.899 6.295 -13.870 1.00 22.21 H new ATOM 0 HG13 VAL A 18 24.527 4.739 -13.276 1.00 22.21 H new ATOM 0 HG21 VAL A 18 21.765 3.567 -12.561 1.00 23.12 H new ATOM 0 HG22 VAL A 18 23.180 3.476 -11.485 1.00 23.12 H new ATOM 0 HG23 VAL A 18 21.662 4.197 -10.900 1.00 23.12 H new ATOM 320 N GLN A 19 23.684 8.499 -10.475 1.00 45.44 N ATOM 321 CA GLN A 19 23.765 9.941 -10.677 1.00 11.33 C ATOM 322 C GLN A 19 24.616 10.596 -9.593 1.00 61.54 C ATOM 323 O GLN A 19 25.769 10.958 -9.830 1.00 3.43 O ATOM 324 CB GLN A 19 22.364 10.556 -10.682 1.00 21.23 C ATOM 325 CG GLN A 19 21.500 10.092 -11.843 1.00 63.43 C ATOM 326 CD GLN A 19 21.955 10.661 -13.173 1.00 22.43 C ATOM 327 OE1 GLN A 19 22.325 9.920 -14.084 1.00 63.02 O ATOM 328 NE2 GLN A 19 21.930 11.983 -13.291 1.00 13.03 N ATOM 0 H GLN A 19 23.672 8.209 -9.497 1.00 45.44 H new ATOM 0 HA GLN A 19 24.237 10.121 -11.643 1.00 11.33 H new ATOM 0 HB2 GLN A 19 21.864 10.308 -9.746 1.00 21.23 H new ATOM 0 HB3 GLN A 19 22.453 11.642 -10.717 1.00 21.23 H new ATOM 0 HG2 GLN A 19 21.519 9.003 -11.892 1.00 63.43 H new ATOM 0 HG3 GLN A 19 20.466 10.385 -11.661 1.00 63.43 H new ATOM 0 HE21 GLN A 19 21.616 12.559 -12.510 1.00 13.03 H new ATOM 0 HE22 GLN A 19 22.225 12.423 -14.163 1.00 13.03 H new ATOM 337 N LEU A 20 24.041 10.744 -8.405 1.00 71.22 N ATOM 338 CA LEU A 20 24.747 11.355 -7.284 1.00 52.03 C ATOM 339 C LEU A 20 25.578 10.319 -6.534 1.00 43.34 C ATOM 340 O LEU A 20 26.395 10.663 -5.679 1.00 13.02 O ATOM 341 CB LEU A 20 23.752 12.016 -6.329 1.00 32.12 C ATOM 342 CG LEU A 20 23.397 13.472 -6.631 1.00 11.20 C ATOM 343 CD1 LEU A 20 21.964 13.770 -6.216 1.00 64.41 C ATOM 344 CD2 LEU A 20 24.364 14.414 -5.928 1.00 61.32 C ATOM 0 H LEU A 20 23.088 10.449 -8.193 1.00 71.22 H new ATOM 0 HA LEU A 20 25.420 12.115 -7.681 1.00 52.03 H new ATOM 0 HB2 LEU A 20 22.832 11.431 -6.332 1.00 32.12 H new ATOM 0 HB3 LEU A 20 24.159 11.964 -5.319 1.00 32.12 H new ATOM 0 HG LEU A 20 23.483 13.631 -7.706 1.00 11.20 H new ATOM 0 HD11 LEU A 20 21.730 14.811 -6.439 1.00 64.41 H new ATOM 0 HD12 LEU A 20 21.283 13.119 -6.765 1.00 64.41 H new ATOM 0 HD13 LEU A 20 21.851 13.593 -5.146 1.00 64.41 H new ATOM 0 HD21 LEU A 20 24.096 15.446 -6.154 1.00 61.32 H new ATOM 0 HD22 LEU A 20 24.311 14.253 -4.851 1.00 61.32 H new ATOM 0 HD23 LEU A 20 25.379 14.218 -6.274 1.00 61.32 H new ATOM 356 N THR A 21 25.367 9.048 -6.862 1.00 42.23 N ATOM 357 CA THR A 21 26.097 7.962 -6.221 1.00 44.11 C ATOM 358 C THR A 21 27.072 7.306 -7.193 1.00 0.15 C ATOM 359 O THR A 21 28.100 6.764 -6.785 1.00 35.12 O ATOM 360 CB THR A 21 25.139 6.889 -5.670 1.00 41.33 C ATOM 361 OG1 THR A 21 24.275 7.464 -4.684 1.00 53.42 O ATOM 362 CG2 THR A 21 25.916 5.733 -5.059 1.00 35.31 C ATOM 0 H THR A 21 24.696 8.746 -7.568 1.00 42.23 H new ATOM 0 HA THR A 21 26.654 8.401 -5.393 1.00 44.11 H new ATOM 0 HB THR A 21 24.541 6.507 -6.498 1.00 41.33 H new ATOM 0 HG1 THR A 21 23.343 7.375 -4.974 1.00 53.42 H new ATOM 0 HG21 THR A 21 25.219 4.988 -4.677 1.00 35.31 H new ATOM 0 HG22 THR A 21 26.551 5.279 -5.820 1.00 35.31 H new ATOM 0 HG23 THR A 21 26.536 6.103 -4.242 1.00 35.31 H new ATOM 370 N TYR A 22 26.744 7.359 -8.479 1.00 11.54 N ATOM 371 CA TYR A 22 27.590 6.769 -9.508 1.00 63.54 C ATOM 372 C TYR A 22 28.994 7.365 -9.468 1.00 60.32 C ATOM 373 O TYR A 22 29.988 6.639 -9.458 1.00 53.01 O ATOM 374 CB TYR A 22 26.972 6.983 -10.891 1.00 43.20 C ATOM 375 CG TYR A 22 27.157 5.809 -11.826 1.00 34.14 C ATOM 376 CD1 TYR A 22 26.793 4.525 -11.439 1.00 24.42 C ATOM 377 CD2 TYR A 22 27.695 5.983 -13.095 1.00 14.24 C ATOM 378 CE1 TYR A 22 26.960 3.449 -12.289 1.00 25.52 C ATOM 379 CE2 TYR A 22 27.864 4.913 -13.952 1.00 11.22 C ATOM 380 CZ TYR A 22 27.496 3.648 -13.544 1.00 74.03 C ATOM 381 OH TYR A 22 27.664 2.579 -14.395 1.00 10.32 O ATOM 0 H TYR A 22 25.898 7.805 -8.833 1.00 11.54 H new ATOM 0 HA TYR A 22 27.664 5.699 -9.312 1.00 63.54 H new ATOM 0 HB2 TYR A 22 25.906 7.181 -10.777 1.00 43.20 H new ATOM 0 HB3 TYR A 22 27.414 7.870 -11.344 1.00 43.20 H new ATOM 0 HD1 TYR A 22 26.372 4.366 -10.457 1.00 24.42 H new ATOM 0 HD2 TYR A 22 27.986 6.972 -13.417 1.00 14.24 H new ATOM 0 HE1 TYR A 22 26.672 2.457 -11.972 1.00 25.52 H new ATOM 0 HE2 TYR A 22 28.282 5.066 -14.936 1.00 11.22 H new ATOM 0 HH TYR A 22 28.052 2.891 -15.239 1.00 10.32 H new ATOM 391 N GLU A 23 29.066 8.692 -9.445 1.00 32.11 N ATOM 392 CA GLU A 23 30.347 9.386 -9.406 1.00 4.41 C ATOM 393 C GLU A 23 31.223 8.850 -8.277 1.00 71.32 C ATOM 394 O GLU A 23 30.894 8.994 -7.099 1.00 61.52 O ATOM 395 CB GLU A 23 30.132 10.891 -9.228 1.00 22.21 C ATOM 396 CG GLU A 23 31.404 11.652 -8.894 1.00 10.21 C ATOM 397 CD GLU A 23 31.393 13.070 -9.431 1.00 42.14 C ATOM 398 OE1 GLU A 23 30.392 13.782 -9.209 1.00 75.25 O ATOM 399 OE2 GLU A 23 32.388 13.468 -10.074 1.00 74.20 O ATOM 0 H GLU A 23 28.253 9.307 -9.453 1.00 32.11 H new ATOM 0 HA GLU A 23 30.856 9.208 -10.353 1.00 4.41 H new ATOM 0 HB2 GLU A 23 29.704 11.299 -10.144 1.00 22.21 H new ATOM 0 HB3 GLU A 23 29.402 11.054 -8.435 1.00 22.21 H new ATOM 0 HG2 GLU A 23 31.534 11.678 -7.812 1.00 10.21 H new ATOM 0 HG3 GLU A 23 32.261 11.118 -9.305 1.00 10.21 H new