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= -0.072 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0907 X(o=-0.091,f=-0.091) USER MOD Single : A 21 THR OG1 : rot 114:sc= 1.29 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 7.018 4.275 -13.057 1.00 4.21 N ATOM 134 CA VAL A 8 7.791 5.511 -13.005 1.00 35.14 C ATOM 135 C VAL A 8 8.905 5.419 -11.969 1.00 25.21 C ATOM 136 O VAL A 8 9.862 6.193 -12.002 1.00 1.54 O ATOM 137 CB VAL A 8 6.895 6.719 -12.672 1.00 74.13 C ATOM 138 CG1 VAL A 8 7.635 8.021 -12.935 1.00 51.44 C ATOM 139 CG2 VAL A 8 5.602 6.659 -13.473 1.00 4.43 C ATOM 0 HA VAL A 8 8.228 5.653 -13.993 1.00 35.14 H new ATOM 0 HB VAL A 8 6.642 6.681 -11.613 1.00 74.13 H new ATOM 0 HG11 VAL A 8 6.986 8.863 -12.694 1.00 51.44 H new ATOM 0 HG12 VAL A 8 8.530 8.063 -12.314 1.00 51.44 H new ATOM 0 HG13 VAL A 8 7.920 8.072 -13.986 1.00 51.44 H new ATOM 0 HG21 VAL A 8 4.981 7.520 -13.226 1.00 4.43 H new ATOM 0 HG22 VAL A 8 5.833 6.672 -14.538 1.00 4.43 H new ATOM 0 HG23 VAL A 8 5.065 5.742 -13.229 1.00 4.43 H new ATOM 149 N ILE A 9 8.776 4.467 -11.051 1.00 72.22 N ATOM 150 CA ILE A 9 9.774 4.272 -10.007 1.00 15.44 C ATOM 151 C ILE A 9 11.171 4.129 -10.601 1.00 34.34 C ATOM 152 O ILE A 9 12.166 4.471 -9.962 1.00 33.22 O ATOM 153 CB ILE A 9 9.460 3.029 -9.153 1.00 44.13 C ATOM 154 CG1 ILE A 9 10.546 2.823 -8.095 1.00 42.21 C ATOM 155 CG2 ILE A 9 9.335 1.798 -10.038 1.00 31.42 C ATOM 156 CD1 ILE A 9 10.105 1.954 -6.938 1.00 64.23 C ATOM 0 H ILE A 9 7.990 3.819 -11.009 1.00 72.22 H new ATOM 0 HA ILE A 9 9.742 5.157 -9.371 1.00 15.44 H new ATOM 0 HB ILE A 9 8.509 3.186 -8.644 1.00 44.13 H new ATOM 0 HG12 ILE A 9 11.419 2.372 -8.566 1.00 42.21 H new ATOM 0 HG13 ILE A 9 10.857 3.795 -7.711 1.00 42.21 H new ATOM 0 HG21 ILE A 9 9.113 0.927 -9.421 1.00 31.42 H new ATOM 0 HG22 ILE A 9 8.530 1.947 -10.758 1.00 31.42 H new ATOM 0 HG23 ILE A 9 10.272 1.636 -10.570 1.00 31.42 H new ATOM 0 HD11 ILE A 9 10.925 1.851 -6.227 1.00 64.23 H new ATOM 0 HD12 ILE A 9 9.250 2.414 -6.442 1.00 64.23 H new ATOM 0 HD13 ILE A 9 9.822 0.969 -7.310 1.00 64.23 H new ATOM 168 N TRP A 10 11.237 3.623 -11.827 1.00 33.44 N ATOM 169 CA TRP A 10 12.513 3.435 -12.508 1.00 55.42 C ATOM 170 C TRP A 10 13.284 4.748 -12.590 1.00 54.12 C ATOM 171 O TRP A 10 14.479 4.797 -12.296 1.00 71.04 O ATOM 172 CB TRP A 10 12.286 2.874 -13.913 1.00 1.01 C ATOM 173 CG TRP A 10 12.423 1.383 -13.986 1.00 15.21 C ATOM 174 CD1 TRP A 10 11.431 0.481 -14.249 1.00 1.44 C ATOM 175 CD2 TRP A 10 13.619 0.622 -13.792 1.00 23.32 C ATOM 176 NE1 TRP A 10 11.940 -0.795 -14.229 1.00 54.04 N ATOM 177 CE2 TRP A 10 13.280 -0.736 -13.952 1.00 52.04 C ATOM 178 CE3 TRP A 10 14.945 0.954 -13.500 1.00 52.52 C ATOM 179 CZ2 TRP A 10 14.218 -1.757 -13.829 1.00 62.14 C ATOM 180 CZ3 TRP A 10 15.875 -0.060 -13.378 1.00 71.31 C ATOM 181 CH2 TRP A 10 15.509 -1.403 -13.543 1.00 55.43 C ATOM 0 H TRP A 10 10.423 3.336 -12.370 1.00 33.44 H new ATOM 0 HA TRP A 10 13.104 2.724 -11.931 1.00 55.42 H new ATOM 0 HB2 TRP A 10 11.290 3.157 -14.253 1.00 1.01 H new ATOM 0 HB3 TRP A 10 12.999 3.331 -14.599 1.00 1.01 H new ATOM 0 HD1 TRP A 10 10.399 0.734 -14.444 1.00 1.44 H new ATOM 0 HE1 TRP A 10 11.406 -1.648 -14.394 1.00 54.04 H new ATOM 0 HE3 TRP A 10 15.237 1.986 -13.372 1.00 52.52 H new ATOM 0 HZ2 TRP A 10 13.937 -2.792 -13.955 1.00 62.14 H new ATOM 0 HZ3 TRP A 10 16.902 0.186 -13.152 1.00 71.31 H new ATOM 0 HH2 TRP A 10 16.260 -2.173 -13.443 1.00 55.43 H new ATOM 192 N LEU A 11 12.594 5.810 -12.991 1.00 12.44 N ATOM 193 CA LEU A 11 13.215 7.125 -13.111 1.00 14.12 C ATOM 194 C LEU A 11 13.448 7.745 -11.737 1.00 20.33 C ATOM 195 O LEU A 11 14.417 8.476 -11.531 1.00 11.12 O ATOM 196 CB LEU A 11 12.338 8.049 -13.957 1.00 52.44 C ATOM 197 CG LEU A 11 12.601 8.031 -15.464 1.00 21.55 C ATOM 198 CD1 LEU A 11 13.945 8.669 -15.779 1.00 12.35 C ATOM 199 CD2 LEU A 11 12.548 6.606 -15.996 1.00 54.15 C ATOM 0 H LEU A 11 11.605 5.787 -13.239 1.00 12.44 H new ATOM 0 HA LEU A 11 14.180 7.000 -13.601 1.00 14.12 H new ATOM 0 HB2 LEU A 11 11.295 7.782 -13.787 1.00 52.44 H new ATOM 0 HB3 LEU A 11 12.469 9.070 -13.598 1.00 52.44 H new ATOM 0 HG LEU A 11 11.822 8.612 -15.957 1.00 21.55 H new ATOM 0 HD11 LEU A 11 14.115 8.647 -16.855 1.00 12.35 H new ATOM 0 HD12 LEU A 11 13.947 9.702 -15.432 1.00 12.35 H new ATOM 0 HD13 LEU A 11 14.737 8.115 -15.275 1.00 12.35 H new ATOM 0 HD21 LEU A 11 12.737 6.611 -17.069 1.00 54.15 H new ATOM 0 HD22 LEU A 11 13.306 6.003 -15.497 1.00 54.15 H new ATOM 0 HD23 LEU A 11 11.562 6.182 -15.803 1.00 54.15 H new ATOM 211 N TYR A 12 12.556 7.446 -10.799 1.00 74.44 N ATOM 212 CA TYR A 12 12.664 7.973 -9.445 1.00 1.35 C ATOM 213 C TYR A 12 13.781 7.275 -8.676 1.00 22.55 C ATOM 214 O TYR A 12 14.244 7.767 -7.647 1.00 21.13 O ATOM 215 CB TYR A 12 11.337 7.807 -8.702 1.00 62.21 C ATOM 216 CG TYR A 12 10.194 8.576 -9.325 1.00 3.54 C ATOM 217 CD1 TYR A 12 10.414 9.791 -9.963 1.00 23.14 C ATOM 218 CD2 TYR A 12 8.894 8.088 -9.276 1.00 2.44 C ATOM 219 CE1 TYR A 12 9.373 10.498 -10.532 1.00 31.41 C ATOM 220 CE2 TYR A 12 7.847 8.788 -9.844 1.00 32.45 C ATOM 221 CZ TYR A 12 8.091 9.992 -10.470 1.00 61.10 C ATOM 222 OH TYR A 12 7.051 10.692 -11.037 1.00 42.22 O ATOM 0 H TYR A 12 11.749 6.841 -10.952 1.00 74.44 H new ATOM 0 HA TYR A 12 12.903 9.034 -9.514 1.00 1.35 H new ATOM 0 HB2 TYR A 12 11.078 6.749 -8.671 1.00 62.21 H new ATOM 0 HB3 TYR A 12 11.464 8.134 -7.670 1.00 62.21 H new ATOM 0 HD1 TYR A 12 11.417 10.189 -10.015 1.00 23.14 H new ATOM 0 HD2 TYR A 12 8.699 7.146 -8.786 1.00 2.44 H new ATOM 0 HE1 TYR A 12 9.561 11.441 -11.023 1.00 31.41 H new ATOM 0 HE2 TYR A 12 6.842 8.394 -9.798 1.00 32.45 H new ATOM 0 HH TYR A 12 6.215 10.198 -10.907 1.00 42.22 H new ATOM 232 N SER A 13 14.210 6.123 -9.183 1.00 50.44 N ATOM 233 CA SER A 13 15.271 5.354 -8.544 1.00 33.30 C ATOM 234 C SER A 13 16.453 5.167 -9.490 1.00 52.43 C ATOM 235 O SER A 13 17.227 4.220 -9.355 1.00 53.23 O ATOM 236 CB SER A 13 14.741 3.990 -8.096 1.00 63.14 C ATOM 237 OG SER A 13 15.143 3.698 -6.769 1.00 74.41 O ATOM 0 H SER A 13 13.839 5.702 -10.035 1.00 50.44 H new ATOM 0 HA SER A 13 15.612 5.909 -7.670 1.00 33.30 H new ATOM 0 HB2 SER A 13 13.653 3.980 -8.160 1.00 63.14 H new ATOM 0 HB3 SER A 13 15.107 3.215 -8.769 1.00 63.14 H new ATOM 0 HG SER A 13 14.791 2.822 -6.506 1.00 74.41 H new ATOM 243 N ALA A 14 16.585 6.079 -10.448 1.00 71.14 N ATOM 244 CA ALA A 14 17.673 6.017 -11.417 1.00 11.45 C ATOM 245 C ALA A 14 18.566 7.249 -11.318 1.00 1.34 C ATOM 246 O ALA A 14 19.762 7.186 -11.603 1.00 51.15 O ATOM 247 CB ALA A 14 17.118 5.877 -12.826 1.00 53.42 C ATOM 0 H ALA A 14 15.952 6.869 -10.574 1.00 71.14 H new ATOM 0 HA ALA A 14 18.280 5.141 -11.189 1.00 11.45 H new ATOM 0 HB1 ALA A 14 17.942 5.832 -13.539 1.00 53.42 H new ATOM 0 HB2 ALA A 14 16.528 4.963 -12.895 1.00 53.42 H new ATOM 0 HB3 ALA A 14 16.486 6.735 -13.055 1.00 53.42 H new ATOM 253 N PHE A 15 17.978 8.370 -10.912 1.00 30.23 N ATOM 254 CA PHE A 15 18.721 9.617 -10.777 1.00 14.51 C ATOM 255 C PHE A 15 19.426 9.687 -9.426 1.00 10.24 C ATOM 256 O PHE A 15 20.066 10.686 -9.099 1.00 5.54 O ATOM 257 CB PHE A 15 17.781 10.815 -10.937 1.00 23.30 C ATOM 258 CG PHE A 15 18.292 11.854 -11.893 1.00 63.15 C ATOM 259 CD1 PHE A 15 18.003 11.772 -13.246 1.00 34.11 C ATOM 260 CD2 PHE A 15 19.063 12.912 -11.440 1.00 51.41 C ATOM 261 CE1 PHE A 15 18.471 12.727 -14.129 1.00 20.32 C ATOM 262 CE2 PHE A 15 19.534 13.870 -12.318 1.00 54.41 C ATOM 263 CZ PHE A 15 19.238 13.777 -13.664 1.00 64.22 C ATOM 0 H PHE A 15 16.989 8.440 -10.671 1.00 30.23 H new ATOM 0 HA PHE A 15 19.476 9.648 -11.563 1.00 14.51 H new ATOM 0 HB2 PHE A 15 16.810 10.461 -11.283 1.00 23.30 H new ATOM 0 HB3 PHE A 15 17.624 11.276 -9.962 1.00 23.30 H new ATOM 0 HD1 PHE A 15 17.405 10.952 -13.615 1.00 34.11 H new ATOM 0 HD2 PHE A 15 19.299 12.989 -10.389 1.00 51.41 H new ATOM 0 HE1 PHE A 15 18.237 12.652 -15.181 1.00 20.32 H new ATOM 0 HE2 PHE A 15 20.133 14.691 -11.952 1.00 54.41 H new ATOM 0 HZ PHE A 15 19.606 14.524 -14.352 1.00 64.22 H new ATOM 273 N ARG A 16 19.303 8.619 -8.645 1.00 34.03 N ATOM 274 CA ARG A 16 19.926 8.559 -7.328 1.00 62.12 C ATOM 275 C ARG A 16 21.081 7.561 -7.318 1.00 54.15 C ATOM 276 O ARG A 16 22.104 7.787 -6.675 1.00 24.12 O ATOM 277 CB ARG A 16 18.893 8.171 -6.268 1.00 65.45 C ATOM 278 CG ARG A 16 18.035 6.980 -6.662 1.00 60.32 C ATOM 279 CD ARG A 16 17.074 6.593 -5.549 1.00 2.23 C ATOM 280 NE ARG A 16 15.944 7.513 -5.457 1.00 52.52 N ATOM 281 CZ ARG A 16 15.033 7.465 -4.492 1.00 32.23 C ATOM 282 NH1 ARG A 16 15.119 6.546 -3.540 1.00 60.41 N ATOM 283 NH2 ARG A 16 14.033 8.337 -4.477 1.00 1.25 N ATOM 0 H ARG A 16 18.778 7.783 -8.901 1.00 34.03 H new ATOM 0 HA ARG A 16 20.321 9.548 -7.095 1.00 62.12 H new ATOM 0 HB2 ARG A 16 19.409 7.943 -5.335 1.00 65.45 H new ATOM 0 HB3 ARG A 16 18.246 9.026 -6.073 1.00 65.45 H new ATOM 0 HG2 ARG A 16 17.472 7.219 -7.564 1.00 60.32 H new ATOM 0 HG3 ARG A 16 18.676 6.132 -6.902 1.00 60.32 H new ATOM 0 HD2 ARG A 16 16.705 5.582 -5.724 1.00 2.23 H new ATOM 0 HD3 ARG A 16 17.607 6.578 -4.599 1.00 2.23 H new ATOM 0 HE ARG A 16 15.849 8.233 -6.174 1.00 52.52 H new ATOM 0 HH11 ARG A 16 15.886 5.874 -3.548 1.00 60.41 H new ATOM 0 HH12 ARG A 16 14.418 6.511 -2.800 1.00 60.41 H new ATOM 0 HH21 ARG A 16 13.963 9.046 -5.207 1.00 1.25 H new ATOM 0 HH22 ARG A 16 13.334 8.299 -3.735 1.00 1.25 H new ATOM 297 N GLY A 17 20.907 6.456 -8.037 1.00 30.31 N ATOM 298 CA GLY A 17 21.941 5.440 -8.097 1.00 25.22 C ATOM 299 C GLY A 17 22.718 5.479 -9.398 1.00 3.32 C ATOM 300 O GLY A 17 23.421 4.528 -9.739 1.00 72.32 O ATOM 0 H GLY A 17 20.068 6.247 -8.579 1.00 30.31 H new ATOM 0 HA2 GLY A 17 22.629 5.576 -7.262 1.00 25.22 H new ATOM 0 HA3 GLY A 17 21.487 4.456 -7.978 1.00 25.22 H new ATOM 304 N VAL A 18 22.591 6.583 -10.128 1.00 24.02 N ATOM 305 CA VAL A 18 23.287 6.743 -11.399 1.00 72.23 C ATOM 306 C VAL A 18 23.607 8.208 -11.670 1.00 4.41 C ATOM 307 O VAL A 18 23.715 8.627 -12.822 1.00 53.31 O ATOM 308 CB VAL A 18 22.453 6.187 -12.569 1.00 20.42 C ATOM 309 CG1 VAL A 18 23.327 5.979 -13.797 1.00 14.54 C ATOM 310 CG2 VAL A 18 21.770 4.889 -12.165 1.00 74.35 C ATOM 0 H VAL A 18 22.013 7.379 -9.861 1.00 24.02 H new ATOM 0 HA VAL A 18 24.217 6.179 -11.324 1.00 72.23 H new ATOM 0 HB VAL A 18 21.682 6.915 -12.821 1.00 20.42 H new ATOM 0 HG11 VAL A 18 22.720 5.586 -14.613 1.00 14.54 H new ATOM 0 HG12 VAL A 18 23.766 6.931 -14.097 1.00 14.54 H new ATOM 0 HG13 VAL A 18 24.122 5.271 -13.562 1.00 14.54 H new ATOM 0 HG21 VAL A 18 21.185 4.510 -13.003 1.00 74.35 H new ATOM 0 HG22 VAL A 18 22.524 4.153 -11.886 1.00 74.35 H new ATOM 0 HG23 VAL A 18 21.111 5.073 -11.316 1.00 74.35 H new ATOM 320 N GLN A 19 23.760 8.982 -10.600 1.00 55.53 N ATOM 321 CA GLN A 19 24.068 10.402 -10.723 1.00 51.30 C ATOM 322 C GLN A 19 24.962 10.866 -9.578 1.00 15.35 C ATOM 323 O GLN A 19 26.165 11.059 -9.754 1.00 24.51 O ATOM 324 CB GLN A 19 22.779 11.226 -10.746 1.00 31.32 C ATOM 325 CG GLN A 19 23.016 12.726 -10.796 1.00 4.33 C ATOM 326 CD GLN A 19 23.981 13.128 -11.894 1.00 52.41 C ATOM 327 OE1 GLN A 19 23.721 12.905 -13.077 1.00 21.43 O ATOM 328 NE2 GLN A 19 25.102 13.726 -11.508 1.00 62.12 N ATOM 0 H GLN A 19 23.676 8.650 -9.639 1.00 55.53 H new ATOM 0 HA GLN A 19 24.603 10.552 -11.661 1.00 51.30 H new ATOM 0 HB2 GLN A 19 22.185 10.932 -11.611 1.00 31.32 H new ATOM 0 HB3 GLN A 19 22.190 10.989 -9.860 1.00 31.32 H new ATOM 0 HG2 GLN A 19 22.065 13.235 -10.949 1.00 4.33 H new ATOM 0 HG3 GLN A 19 23.406 13.061 -9.835 1.00 4.33 H new ATOM 0 HE21 GLN A 19 25.277 13.891 -10.517 1.00 62.12 H new ATOM 0 HE22 GLN A 19 25.788 14.020 -12.203 1.00 62.12 H new ATOM 337 N LEU A 20 24.365 11.045 -8.404 1.00 24.01 N ATOM 338 CA LEU A 20 25.107 11.487 -7.228 1.00 44.13 C ATOM 339 C LEU A 20 25.740 10.302 -6.506 1.00 35.22 C ATOM 340 O LEU A 20 26.565 10.475 -5.609 1.00 2.43 O ATOM 341 CB LEU A 20 24.184 12.247 -6.274 1.00 43.23 C ATOM 342 CG LEU A 20 23.181 11.398 -5.492 1.00 41.45 C ATOM 343 CD1 LEU A 20 23.471 11.468 -4.001 1.00 52.22 C ATOM 344 CD2 LEU A 20 21.758 11.852 -5.783 1.00 71.01 C ATOM 0 H LEU A 20 23.370 10.891 -8.241 1.00 24.01 H new ATOM 0 HA LEU A 20 25.903 12.153 -7.561 1.00 44.13 H new ATOM 0 HB2 LEU A 20 24.802 12.793 -5.561 1.00 43.23 H new ATOM 0 HB3 LEU A 20 23.631 12.989 -6.850 1.00 43.23 H new ATOM 0 HG LEU A 20 23.283 10.361 -5.812 1.00 41.45 H new ATOM 0 HD11 LEU A 20 22.747 10.858 -3.461 1.00 52.22 H new ATOM 0 HD12 LEU A 20 24.477 11.094 -3.808 1.00 52.22 H new ATOM 0 HD13 LEU A 20 23.397 12.502 -3.664 1.00 52.22 H new ATOM 0 HD21 LEU A 20 21.057 11.237 -5.218 1.00 71.01 H new ATOM 0 HD22 LEU A 20 21.642 12.896 -5.491 1.00 71.01 H new ATOM 0 HD23 LEU A 20 21.554 11.749 -6.849 1.00 71.01 H new ATOM 356 N THR A 21 25.348 9.095 -6.904 1.00 0.21 N ATOM 357 CA THR A 21 25.877 7.881 -6.296 1.00 34.13 C ATOM 358 C THR A 21 26.776 7.125 -7.268 1.00 14.52 C ATOM 359 O THR A 21 27.687 6.407 -6.856 1.00 13.14 O ATOM 360 CB THR A 21 24.744 6.947 -5.830 1.00 72.32 C ATOM 361 OG1 THR A 21 23.939 7.606 -4.846 1.00 74.43 O ATOM 362 CG2 THR A 21 25.308 5.658 -5.251 1.00 4.41 C ATOM 0 H THR A 21 24.666 8.933 -7.645 1.00 0.21 H new ATOM 0 HA THR A 21 26.463 8.191 -5.430 1.00 34.13 H new ATOM 0 HB THR A 21 24.129 6.699 -6.695 1.00 72.32 H new ATOM 0 HG1 THR A 21 23.041 7.760 -5.208 1.00 74.43 H new ATOM 0 HG21 THR A 21 24.489 5.015 -4.929 1.00 4.41 H new ATOM 0 HG22 THR A 21 25.896 5.144 -6.012 1.00 4.41 H new ATOM 0 HG23 THR A 21 25.944 5.890 -4.397 1.00 4.41 H new ATOM 370 N TYR A 22 26.515 7.293 -8.559 1.00 75.34 N ATOM 371 CA TYR A 22 27.300 6.625 -9.591 1.00 33.34 C ATOM 372 C TYR A 22 28.776 6.991 -9.474 1.00 41.01 C ATOM 373 O TYR A 22 29.644 6.119 -9.475 1.00 45.30 O ATOM 374 CB TYR A 22 26.778 6.997 -10.980 1.00 4.35 C ATOM 375 CG TYR A 22 26.818 5.854 -11.968 1.00 32.21 C ATOM 376 CD1 TYR A 22 26.248 4.624 -11.660 1.00 42.25 C ATOM 377 CD2 TYR A 22 27.425 6.002 -13.209 1.00 3.35 C ATOM 378 CE1 TYR A 22 26.282 3.576 -12.560 1.00 44.20 C ATOM 379 CE2 TYR A 22 27.463 4.960 -14.115 1.00 11.42 C ATOM 380 CZ TYR A 22 26.890 3.749 -13.786 1.00 3.41 C ATOM 381 OH TYR A 22 26.927 2.709 -14.685 1.00 71.44 O ATOM 0 H TYR A 22 25.766 7.886 -8.916 1.00 75.34 H new ATOM 0 HA TYR A 22 27.199 5.549 -9.450 1.00 33.34 H new ATOM 0 HB2 TYR A 22 25.752 7.352 -10.890 1.00 4.35 H new ATOM 0 HB3 TYR A 22 27.369 7.825 -11.371 1.00 4.35 H new ATOM 0 HD1 TYR A 22 25.771 4.485 -10.701 1.00 42.25 H new ATOM 0 HD2 TYR A 22 27.875 6.948 -13.470 1.00 3.35 H new ATOM 0 HE1 TYR A 22 25.835 2.627 -12.305 1.00 44.20 H new ATOM 0 HE2 TYR A 22 27.939 5.093 -15.076 1.00 11.42 H new ATOM 0 HH TYR A 22 27.390 2.997 -15.499 1.00 71.44 H new ATOM 391 N GLU A 23 29.051 8.288 -9.373 1.00 62.32 N ATOM 392 CA GLU A 23 30.422 8.770 -9.256 1.00 2.20 C ATOM 393 C GLU A 23 31.159 8.047 -8.132 1.00 63.15 C ATOM 394 O GLU A 23 30.771 8.129 -6.967 1.00 21.43 O ATOM 395 CB GLU A 23 30.436 10.279 -9.001 1.00 75.10 C ATOM 396 CG GLU A 23 31.795 10.814 -8.584 1.00 21.33 C ATOM 397 CD GLU A 23 31.926 12.308 -8.802 1.00 43.44 C ATOM 398 OE1 GLU A 23 32.197 12.718 -9.951 1.00 24.32 O ATOM 399 OE2 GLU A 23 31.758 13.069 -7.826 1.00 63.51 O ATOM 0 H GLU A 23 28.343 9.023 -9.370 1.00 62.32 H new ATOM 0 HA GLU A 23 30.934 8.563 -10.196 1.00 2.20 H new ATOM 0 HB2 GLU A 23 30.114 10.795 -9.906 1.00 75.10 H new ATOM 0 HB3 GLU A 23 29.709 10.514 -8.224 1.00 75.10 H new ATOM 0 HG2 GLU A 23 31.962 10.588 -7.531 1.00 21.33 H new ATOM 0 HG3 GLU A 23 32.573 10.299 -9.148 1.00 21.33 H new