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= -0.0694 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc=-0.00835 X(o=-0.0084,f=0) USER MOD Single : A 21 THR OG1 : rot 78:sc= 1.26 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.598 4.474 -11.811 1.00 74.32 N ATOM 134 CA VAL A 8 7.528 5.574 -12.037 1.00 74.44 C ATOM 135 C VAL A 8 8.707 5.503 -11.074 1.00 40.01 C ATOM 136 O VAL A 8 9.765 6.078 -11.330 1.00 4.12 O ATOM 137 CB VAL A 8 6.831 6.939 -11.880 1.00 64.52 C ATOM 138 CG1 VAL A 8 7.668 8.041 -12.511 1.00 62.23 C ATOM 139 CG2 VAL A 8 5.439 6.899 -12.491 1.00 14.22 C ATOM 0 HA VAL A 8 7.892 5.476 -13.060 1.00 74.44 H new ATOM 0 HB VAL A 8 6.730 7.156 -10.817 1.00 64.52 H new ATOM 0 HG11 VAL A 8 7.160 8.998 -12.391 1.00 62.23 H new ATOM 0 HG12 VAL A 8 8.642 8.083 -12.023 1.00 62.23 H new ATOM 0 HG13 VAL A 8 7.803 7.833 -13.572 1.00 62.23 H new ATOM 0 HG21 VAL A 8 4.961 7.871 -12.371 1.00 14.22 H new ATOM 0 HG22 VAL A 8 5.514 6.660 -13.552 1.00 14.22 H new ATOM 0 HG23 VAL A 8 4.843 6.137 -11.989 1.00 14.22 H new ATOM 149 N ILE A 9 8.517 4.794 -9.966 1.00 44.33 N ATOM 150 CA ILE A 9 9.567 4.647 -8.965 1.00 55.12 C ATOM 151 C ILE A 9 10.797 3.966 -9.554 1.00 60.04 C ATOM 152 O ILE A 9 11.892 4.052 -8.999 1.00 21.22 O ATOM 153 CB ILE A 9 9.076 3.836 -7.751 1.00 65.12 C ATOM 154 CG1 ILE A 9 10.093 3.918 -6.611 1.00 5.40 C ATOM 155 CG2 ILE A 9 8.832 2.387 -8.146 1.00 53.21 C ATOM 156 CD1 ILE A 9 10.326 5.326 -6.110 1.00 2.53 C ATOM 0 H ILE A 9 7.647 4.313 -9.739 1.00 44.33 H new ATOM 0 HA ILE A 9 9.834 5.652 -8.637 1.00 55.12 H new ATOM 0 HB ILE A 9 8.134 4.262 -7.405 1.00 65.12 H new ATOM 0 HG12 ILE A 9 9.749 3.298 -5.783 1.00 5.40 H new ATOM 0 HG13 ILE A 9 11.041 3.500 -6.950 1.00 5.40 H new ATOM 0 HG21 ILE A 9 8.485 1.827 -7.278 1.00 53.21 H new ATOM 0 HG22 ILE A 9 8.076 2.346 -8.930 1.00 53.21 H new ATOM 0 HG23 ILE A 9 9.760 1.949 -8.514 1.00 53.21 H new ATOM 0 HD11 ILE A 9 11.058 5.308 -5.303 1.00 2.53 H new ATOM 0 HD12 ILE A 9 10.700 5.945 -6.925 1.00 2.53 H new ATOM 0 HD13 ILE A 9 9.388 5.741 -5.740 1.00 2.53 H new ATOM 168 N TRP A 10 10.609 3.291 -10.683 1.00 2.42 N ATOM 169 CA TRP A 10 11.705 2.597 -11.349 1.00 60.41 C ATOM 170 C TRP A 10 12.731 3.588 -11.888 1.00 34.12 C ATOM 171 O TRP A 10 13.928 3.303 -11.918 1.00 25.53 O ATOM 172 CB TRP A 10 11.168 1.729 -12.489 1.00 2.22 C ATOM 173 CG TRP A 10 11.487 2.272 -13.849 1.00 63.31 C ATOM 174 CD1 TRP A 10 10.646 2.962 -14.674 1.00 1.40 C ATOM 175 CD2 TRP A 10 12.735 2.166 -14.542 1.00 44.35 C ATOM 176 NE1 TRP A 10 11.296 3.293 -15.839 1.00 23.34 N ATOM 177 CE2 TRP A 10 12.579 2.817 -15.782 1.00 64.43 C ATOM 178 CE3 TRP A 10 13.970 1.588 -14.236 1.00 61.01 C ATOM 179 CZ2 TRP A 10 13.612 2.902 -16.713 1.00 34.12 C ATOM 180 CZ3 TRP A 10 14.993 1.673 -15.161 1.00 4.22 C ATOM 181 CH2 TRP A 10 14.810 2.327 -16.387 1.00 34.33 C ATOM 0 H TRP A 10 9.709 3.210 -11.156 1.00 2.42 H new ATOM 0 HA TRP A 10 12.196 1.958 -10.615 1.00 60.41 H new ATOM 0 HB2 TRP A 10 11.584 0.726 -12.399 1.00 2.22 H new ATOM 0 HB3 TRP A 10 10.087 1.636 -12.387 1.00 2.22 H new ATOM 0 HD1 TRP A 10 9.620 3.211 -14.445 1.00 1.40 H new ATOM 0 HE1 TRP A 10 10.889 3.809 -16.619 1.00 23.34 H new ATOM 0 HE3 TRP A 10 14.122 1.084 -13.293 1.00 61.01 H new ATOM 0 HZ2 TRP A 10 13.472 3.404 -17.659 1.00 34.12 H new ATOM 0 HZ3 TRP A 10 15.951 1.228 -14.935 1.00 4.22 H new ATOM 0 HH2 TRP A 10 15.630 2.378 -17.088 1.00 34.33 H new ATOM 192 N LEU A 11 12.254 4.753 -12.312 1.00 43.14 N ATOM 193 CA LEU A 11 13.131 5.788 -12.850 1.00 70.32 C ATOM 194 C LEU A 11 13.629 6.710 -11.742 1.00 21.42 C ATOM 195 O LEU A 11 14.713 7.286 -11.840 1.00 31.53 O ATOM 196 CB LEU A 11 12.396 6.603 -13.916 1.00 3.14 C ATOM 197 CG LEU A 11 11.536 7.759 -13.402 1.00 65.41 C ATOM 198 CD1 LEU A 11 12.352 9.040 -13.331 1.00 40.30 C ATOM 199 CD2 LEU A 11 10.315 7.950 -14.289 1.00 61.14 C ATOM 0 H LEU A 11 11.266 5.005 -12.294 1.00 43.14 H new ATOM 0 HA LEU A 11 13.993 5.299 -13.305 1.00 70.32 H new ATOM 0 HB2 LEU A 11 13.134 7.006 -14.610 1.00 3.14 H new ATOM 0 HB3 LEU A 11 11.758 5.927 -14.486 1.00 3.14 H new ATOM 0 HG LEU A 11 11.195 7.514 -12.396 1.00 65.41 H new ATOM 0 HD11 LEU A 11 11.724 9.852 -12.963 1.00 40.30 H new ATOM 0 HD12 LEU A 11 13.194 8.898 -12.654 1.00 40.30 H new ATOM 0 HD13 LEU A 11 12.723 9.290 -14.325 1.00 40.30 H new ATOM 0 HD21 LEU A 11 9.715 8.776 -13.909 1.00 61.14 H new ATOM 0 HD22 LEU A 11 10.636 8.173 -15.307 1.00 61.14 H new ATOM 0 HD23 LEU A 11 9.718 7.038 -14.288 1.00 61.14 H new ATOM 211 N TYR A 12 12.832 6.843 -10.688 1.00 21.24 N ATOM 212 CA TYR A 12 13.192 7.695 -9.560 1.00 72.32 C ATOM 213 C TYR A 12 14.261 7.033 -8.697 1.00 22.23 C ATOM 214 O TYR A 12 15.024 7.709 -8.007 1.00 20.14 O ATOM 215 CB TYR A 12 11.956 8.004 -8.713 1.00 42.44 C ATOM 216 CG TYR A 12 10.918 8.831 -9.437 1.00 52.41 C ATOM 217 CD1 TYR A 12 11.289 9.758 -10.404 1.00 31.32 C ATOM 218 CD2 TYR A 12 9.565 8.686 -9.155 1.00 21.52 C ATOM 219 CE1 TYR A 12 10.343 10.516 -11.067 1.00 25.22 C ATOM 220 CE2 TYR A 12 8.613 9.438 -9.814 1.00 14.41 C ATOM 221 CZ TYR A 12 9.007 10.352 -10.769 1.00 13.54 C ATOM 222 OH TYR A 12 8.062 11.105 -11.428 1.00 32.21 O ATOM 0 H TYR A 12 11.932 6.372 -10.591 1.00 21.24 H new ATOM 0 HA TYR A 12 13.596 8.627 -9.955 1.00 72.32 H new ATOM 0 HB2 TYR A 12 11.502 7.066 -8.392 1.00 42.44 H new ATOM 0 HB3 TYR A 12 12.266 8.533 -7.812 1.00 42.44 H new ATOM 0 HD1 TYR A 12 12.335 9.888 -10.641 1.00 31.32 H new ATOM 0 HD2 TYR A 12 9.253 7.972 -8.407 1.00 21.52 H new ATOM 0 HE1 TYR A 12 10.648 11.233 -11.815 1.00 25.22 H new ATOM 0 HE2 TYR A 12 7.566 9.311 -9.583 1.00 14.41 H new ATOM 0 HH TYR A 12 7.169 10.867 -11.102 1.00 32.21 H new ATOM 232 N SER A 13 14.311 5.705 -8.741 1.00 54.24 N ATOM 233 CA SER A 13 15.284 4.950 -7.961 1.00 72.34 C ATOM 234 C SER A 13 16.533 4.658 -8.787 1.00 70.32 C ATOM 235 O SER A 13 17.600 4.380 -8.241 1.00 43.33 O ATOM 236 CB SER A 13 14.667 3.639 -7.468 1.00 50.51 C ATOM 237 OG SER A 13 15.142 3.307 -6.175 1.00 42.11 O ATOM 0 H SER A 13 13.689 5.130 -9.309 1.00 54.24 H new ATOM 0 HA SER A 13 15.571 5.555 -7.101 1.00 72.34 H new ATOM 0 HB2 SER A 13 13.581 3.729 -7.448 1.00 50.51 H new ATOM 0 HB3 SER A 13 14.907 2.836 -8.165 1.00 50.51 H new ATOM 0 HG SER A 13 14.732 2.467 -5.882 1.00 42.11 H new ATOM 243 N ALA A 14 16.391 4.723 -10.107 1.00 34.50 N ATOM 244 CA ALA A 14 17.507 4.467 -11.009 1.00 53.41 C ATOM 245 C ALA A 14 18.321 5.734 -11.247 1.00 1.51 C ATOM 246 O ALA A 14 19.488 5.671 -11.633 1.00 25.10 O ATOM 247 CB ALA A 14 17.000 3.908 -12.330 1.00 62.41 C ATOM 0 H ALA A 14 15.514 4.951 -10.575 1.00 34.50 H new ATOM 0 HA ALA A 14 18.159 3.729 -10.541 1.00 53.41 H new ATOM 0 HB1 ALA A 14 17.844 3.721 -12.994 1.00 62.41 H new ATOM 0 HB2 ALA A 14 16.467 2.974 -12.149 1.00 62.41 H new ATOM 0 HB3 ALA A 14 16.325 4.627 -12.794 1.00 62.41 H new ATOM 253 N PHE A 15 17.698 6.885 -11.015 1.00 1.14 N ATOM 254 CA PHE A 15 18.365 8.168 -11.205 1.00 61.23 C ATOM 255 C PHE A 15 19.202 8.532 -9.983 1.00 3.51 C ATOM 256 O PHE A 15 19.828 9.592 -9.939 1.00 73.03 O ATOM 257 CB PHE A 15 17.336 9.266 -11.479 1.00 14.33 C ATOM 258 CG PHE A 15 17.470 9.889 -12.839 1.00 23.02 C ATOM 259 CD1 PHE A 15 17.014 9.226 -13.967 1.00 11.31 C ATOM 260 CD2 PHE A 15 18.053 11.137 -12.989 1.00 53.13 C ATOM 261 CE1 PHE A 15 17.137 9.797 -15.220 1.00 24.13 C ATOM 262 CE2 PHE A 15 18.179 11.713 -14.240 1.00 34.14 C ATOM 263 CZ PHE A 15 17.719 11.042 -15.356 1.00 43.11 C ATOM 0 H PHE A 15 16.732 6.955 -10.695 1.00 1.14 H new ATOM 0 HA PHE A 15 19.029 8.080 -12.065 1.00 61.23 H new ATOM 0 HB2 PHE A 15 16.335 8.848 -11.377 1.00 14.33 H new ATOM 0 HB3 PHE A 15 17.435 10.043 -10.721 1.00 14.33 H new ATOM 0 HD1 PHE A 15 16.557 8.252 -13.866 1.00 11.31 H new ATOM 0 HD2 PHE A 15 18.413 11.666 -12.119 1.00 53.13 H new ATOM 0 HE1 PHE A 15 16.778 9.270 -16.092 1.00 24.13 H new ATOM 0 HE2 PHE A 15 18.636 12.686 -14.344 1.00 34.14 H new ATOM 0 HZ PHE A 15 17.814 11.490 -16.334 1.00 43.11 H new ATOM 273 N ARG A 16 19.208 7.647 -8.992 1.00 2.23 N ATOM 274 CA ARG A 16 19.966 7.876 -7.768 1.00 24.14 C ATOM 275 C ARG A 16 21.124 6.888 -7.653 1.00 12.35 C ATOM 276 O ARG A 16 22.244 7.266 -7.311 1.00 33.33 O ATOM 277 CB ARG A 16 19.053 7.753 -6.546 1.00 63.54 C ATOM 278 CG ARG A 16 19.139 8.938 -5.600 1.00 1.45 C ATOM 279 CD ARG A 16 17.891 9.804 -5.676 1.00 31.42 C ATOM 280 NE ARG A 16 17.753 10.451 -6.977 1.00 54.35 N ATOM 281 CZ ARG A 16 18.443 11.527 -7.340 1.00 61.44 C ATOM 282 NH1 ARG A 16 19.316 12.072 -6.504 1.00 73.51 N ATOM 283 NH2 ARG A 16 18.262 12.059 -8.542 1.00 74.43 N ATOM 0 H ARG A 16 18.697 6.765 -9.013 1.00 2.23 H new ATOM 0 HA ARG A 16 20.375 8.886 -7.807 1.00 24.14 H new ATOM 0 HB2 ARG A 16 18.022 7.642 -6.883 1.00 63.54 H new ATOM 0 HB3 ARG A 16 19.310 6.845 -6.001 1.00 63.54 H new ATOM 0 HG2 ARG A 16 19.274 8.581 -4.579 1.00 1.45 H new ATOM 0 HG3 ARG A 16 20.015 9.538 -5.846 1.00 1.45 H new ATOM 0 HD2 ARG A 16 17.011 9.190 -5.481 1.00 31.42 H new ATOM 0 HD3 ARG A 16 17.929 10.564 -4.895 1.00 31.42 H new ATOM 0 HE ARG A 16 17.091 10.055 -7.644 1.00 54.35 H new ATOM 0 HH11 ARG A 16 19.459 11.665 -5.580 1.00 73.51 H new ATOM 0 HH12 ARG A 16 19.844 12.898 -6.785 1.00 73.51 H new ATOM 0 HH21 ARG A 16 17.592 11.642 -9.189 1.00 74.43 H new ATOM 0 HH22 ARG A 16 18.792 12.885 -8.819 1.00 74.43 H new ATOM 297 N GLY A 17 20.844 5.620 -7.940 1.00 44.52 N ATOM 298 CA GLY A 17 21.872 4.598 -7.862 1.00 54.44 C ATOM 299 C GLY A 17 22.608 4.415 -9.175 1.00 12.13 C ATOM 300 O GLY A 17 23.290 3.411 -9.377 1.00 72.54 O ATOM 0 H GLY A 17 19.925 5.283 -8.225 1.00 44.52 H new ATOM 0 HA2 GLY A 17 22.586 4.864 -7.083 1.00 54.44 H new ATOM 0 HA3 GLY A 17 21.418 3.652 -7.569 1.00 54.44 H new ATOM 304 N VAL A 18 22.469 5.388 -10.070 1.00 70.32 N ATOM 305 CA VAL A 18 23.126 5.329 -11.371 1.00 12.14 C ATOM 306 C VAL A 18 23.562 6.716 -11.829 1.00 55.22 C ATOM 307 O VAL A 18 23.941 6.907 -12.984 1.00 43.30 O ATOM 308 CB VAL A 18 22.202 4.714 -12.439 1.00 22.13 C ATOM 309 CG1 VAL A 18 23.005 4.293 -13.660 1.00 74.33 C ATOM 310 CG2 VAL A 18 21.434 3.534 -11.862 1.00 51.15 C ATOM 0 H VAL A 18 21.908 6.226 -9.918 1.00 70.32 H new ATOM 0 HA VAL A 18 24.005 4.695 -11.254 1.00 12.14 H new ATOM 0 HB VAL A 18 21.481 5.470 -12.751 1.00 22.13 H new ATOM 0 HG11 VAL A 18 22.336 3.861 -14.404 1.00 74.33 H new ATOM 0 HG12 VAL A 18 23.506 5.163 -14.084 1.00 74.33 H new ATOM 0 HG13 VAL A 18 23.750 3.553 -13.368 1.00 74.33 H new ATOM 0 HG21 VAL A 18 20.786 3.111 -12.630 1.00 51.15 H new ATOM 0 HG22 VAL A 18 22.137 2.774 -11.522 1.00 51.15 H new ATOM 0 HG23 VAL A 18 20.828 3.871 -11.021 1.00 51.15 H new ATOM 320 N GLN A 19 23.504 7.680 -10.916 1.00 41.42 N ATOM 321 CA GLN A 19 23.893 9.051 -11.228 1.00 20.33 C ATOM 322 C GLN A 19 24.786 9.625 -10.133 1.00 11.41 C ATOM 323 O GLN A 19 26.000 9.741 -10.304 1.00 62.03 O ATOM 324 CB GLN A 19 22.652 9.928 -11.403 1.00 63.03 C ATOM 325 CG GLN A 19 22.973 11.392 -11.658 1.00 23.11 C ATOM 326 CD GLN A 19 22.464 12.301 -10.557 1.00 4.04 C ATOM 327 OE1 GLN A 19 23.245 12.958 -9.868 1.00 4.03 O ATOM 328 NE2 GLN A 19 21.148 12.344 -10.385 1.00 24.12 N ATOM 0 H GLN A 19 23.192 7.538 -9.955 1.00 41.42 H new ATOM 0 HA GLN A 19 24.455 9.040 -12.162 1.00 20.33 H new ATOM 0 HB2 GLN A 19 22.060 9.544 -12.234 1.00 63.03 H new ATOM 0 HB3 GLN A 19 22.033 9.851 -10.509 1.00 63.03 H new ATOM 0 HG2 GLN A 19 24.052 11.512 -11.753 1.00 23.11 H new ATOM 0 HG3 GLN A 19 22.533 11.696 -12.608 1.00 23.11 H new ATOM 0 HE21 GLN A 19 20.537 11.783 -10.979 1.00 24.12 H new ATOM 0 HE22 GLN A 19 20.748 12.938 -9.659 1.00 24.12 H new ATOM 337 N LEU A 20 24.177 9.985 -9.008 1.00 63.31 N ATOM 338 CA LEU A 20 24.917 10.548 -7.884 1.00 42.32 C ATOM 339 C LEU A 20 25.679 9.461 -7.134 1.00 23.22 C ATOM 340 O LEU A 20 26.593 9.748 -6.360 1.00 42.30 O ATOM 341 CB LEU A 20 23.963 11.269 -6.930 1.00 42.22 C ATOM 342 CG LEU A 20 24.336 12.707 -6.569 1.00 14.55 C ATOM 343 CD1 LEU A 20 23.132 13.444 -6.001 1.00 61.11 C ATOM 344 CD2 LEU A 20 25.490 12.726 -5.578 1.00 5.33 C ATOM 0 H LEU A 20 23.173 9.897 -8.850 1.00 63.31 H new ATOM 0 HA LEU A 20 25.638 11.265 -8.278 1.00 42.32 H new ATOM 0 HB2 LEU A 20 22.969 11.274 -7.377 1.00 42.22 H new ATOM 0 HB3 LEU A 20 23.896 10.690 -6.009 1.00 42.22 H new ATOM 0 HG LEU A 20 24.655 13.218 -7.477 1.00 14.55 H new ATOM 0 HD11 LEU A 20 23.416 14.466 -5.750 1.00 61.11 H new ATOM 0 HD12 LEU A 20 22.333 13.461 -6.742 1.00 61.11 H new ATOM 0 HD13 LEU A 20 22.783 12.933 -5.103 1.00 61.11 H new ATOM 0 HD21 LEU A 20 25.742 13.758 -5.333 1.00 5.33 H new ATOM 0 HD22 LEU A 20 25.199 12.198 -4.670 1.00 5.33 H new ATOM 0 HD23 LEU A 20 26.357 12.236 -6.020 1.00 5.33 H new ATOM 356 N THR A 21 25.299 8.209 -7.369 1.00 72.21 N ATOM 357 CA THR A 21 25.946 7.078 -6.717 1.00 23.22 C ATOM 358 C THR A 21 26.819 6.303 -7.698 1.00 11.13 C ATOM 359 O THR A 21 27.761 5.618 -7.299 1.00 11.24 O ATOM 360 CB THR A 21 24.912 6.118 -6.099 1.00 0.12 C ATOM 361 OG1 THR A 21 23.925 6.861 -5.375 1.00 41.51 O ATOM 362 CG2 THR A 21 25.587 5.121 -5.168 1.00 52.53 C ATOM 0 H THR A 21 24.545 7.953 -8.007 1.00 72.21 H new ATOM 0 HA THR A 21 26.571 7.487 -5.923 1.00 23.22 H new ATOM 0 HB THR A 21 24.431 5.568 -6.908 1.00 0.12 H new ATOM 0 HG1 THR A 21 23.285 7.254 -6.004 1.00 41.51 H new ATOM 0 HG21 THR A 21 24.837 4.454 -4.744 1.00 52.53 H new ATOM 0 HG22 THR A 21 26.317 4.537 -5.728 1.00 52.53 H new ATOM 0 HG23 THR A 21 26.091 5.658 -4.364 1.00 52.53 H new ATOM 370 N TYR A 22 26.500 6.416 -8.982 1.00 44.33 N ATOM 371 CA TYR A 22 27.255 5.725 -10.021 1.00 31.33 C ATOM 372 C TYR A 22 28.730 6.109 -9.970 1.00 3.51 C ATOM 373 O TYR A 22 29.609 5.256 -10.087 1.00 3.35 O ATOM 374 CB TYR A 22 26.679 6.049 -11.400 1.00 61.53 C ATOM 375 CG TYR A 22 27.573 5.625 -12.544 1.00 50.30 C ATOM 376 CD1 TYR A 22 27.969 4.301 -12.688 1.00 42.34 C ATOM 377 CD2 TYR A 22 28.022 6.549 -13.480 1.00 0.15 C ATOM 378 CE1 TYR A 22 28.786 3.910 -13.731 1.00 64.04 C ATOM 379 CE2 TYR A 22 28.838 6.167 -14.526 1.00 61.44 C ATOM 380 CZ TYR A 22 29.218 4.846 -14.648 1.00 13.11 C ATOM 381 OH TYR A 22 30.032 4.461 -15.689 1.00 13.34 O ATOM 0 H TYR A 22 25.724 6.979 -9.329 1.00 44.33 H new ATOM 0 HA TYR A 22 27.172 4.653 -9.843 1.00 31.33 H new ATOM 0 HB2 TYR A 22 25.711 5.558 -11.505 1.00 61.53 H new ATOM 0 HB3 TYR A 22 26.501 7.122 -11.467 1.00 61.53 H new ATOM 0 HD1 TYR A 22 27.632 3.565 -11.973 1.00 42.34 H new ATOM 0 HD2 TYR A 22 27.727 7.584 -13.387 1.00 0.15 H new ATOM 0 HE1 TYR A 22 29.085 2.877 -13.828 1.00 64.04 H new ATOM 0 HE2 TYR A 22 29.177 6.898 -15.245 1.00 61.44 H new ATOM 0 HH TYR A 22 30.244 5.240 -16.244 1.00 13.34 H new ATOM 391 N GLU A 23 28.993 7.401 -9.794 1.00 73.22 N ATOM 392 CA GLU A 23 30.361 7.899 -9.728 1.00 4.50 C ATOM 393 C GLU A 23 31.180 7.109 -8.711 1.00 13.21 C ATOM 394 O GLU A 23 30.683 6.749 -7.643 1.00 61.42 O ATOM 395 CB GLU A 23 30.369 9.385 -9.362 1.00 3.14 C ATOM 396 CG GLU A 23 31.044 10.265 -10.401 1.00 23.54 C ATOM 397 CD GLU A 23 31.738 11.465 -9.787 1.00 12.31 C ATOM 398 OE1 GLU A 23 32.334 11.315 -8.700 1.00 12.51 O ATOM 399 OE2 GLU A 23 31.684 12.555 -10.395 1.00 5.14 O ATOM 0 H GLU A 23 28.277 8.120 -9.695 1.00 73.22 H new ATOM 0 HA GLU A 23 30.814 7.771 -10.711 1.00 4.50 H new ATOM 0 HB2 GLU A 23 29.342 9.722 -9.225 1.00 3.14 H new ATOM 0 HB3 GLU A 23 30.876 9.512 -8.406 1.00 3.14 H new ATOM 0 HG2 GLU A 23 31.772 9.673 -10.955 1.00 23.54 H new ATOM 0 HG3 GLU A 23 30.300 10.609 -11.119 1.00 23.54 H new