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= -0.0249 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0742 X(o=-0.074,f=-0.074) USER MOD Single : A 21 THR OG1 : rot 104:sc= 1.26 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.250 4.439 -12.745 1.00 3.12 N ATOM 134 CA VAL A 8 7.215 5.497 -13.021 1.00 55.23 C ATOM 135 C VAL A 8 8.381 5.448 -12.041 1.00 31.32 C ATOM 136 O VAL A 8 9.361 6.178 -12.190 1.00 22.15 O ATOM 137 CB VAL A 8 6.557 6.888 -12.950 1.00 41.34 C ATOM 138 CG1 VAL A 8 7.494 7.951 -13.506 1.00 34.53 C ATOM 139 CG2 VAL A 8 5.232 6.890 -13.698 1.00 65.23 C ATOM 0 HA VAL A 8 7.587 5.330 -14.032 1.00 55.23 H new ATOM 0 HB VAL A 8 6.358 7.123 -11.905 1.00 41.34 H new ATOM 0 HG11 VAL A 8 7.012 8.927 -13.448 1.00 34.53 H new ATOM 0 HG12 VAL A 8 8.415 7.965 -12.923 1.00 34.53 H new ATOM 0 HG13 VAL A 8 7.727 7.723 -14.546 1.00 34.53 H new ATOM 0 HG21 VAL A 8 4.781 7.881 -13.637 1.00 65.23 H new ATOM 0 HG22 VAL A 8 5.404 6.633 -14.743 1.00 65.23 H new ATOM 0 HG23 VAL A 8 4.560 6.158 -13.250 1.00 65.23 H new ATOM 149 N ILE A 9 8.268 4.582 -11.039 1.00 42.11 N ATOM 150 CA ILE A 9 9.314 4.436 -10.035 1.00 4.32 C ATOM 151 C ILE A 9 10.676 4.224 -10.687 1.00 25.03 C ATOM 152 O ILE A 9 11.707 4.610 -10.135 1.00 12.50 O ATOM 153 CB ILE A 9 9.023 3.259 -9.085 1.00 42.22 C ATOM 154 CG1 ILE A 9 10.018 3.256 -7.922 1.00 74.54 C ATOM 155 CG2 ILE A 9 9.081 1.941 -9.843 1.00 13.03 C ATOM 156 CD1 ILE A 9 9.408 2.824 -6.607 1.00 73.32 C ATOM 0 H ILE A 9 7.463 3.971 -10.901 1.00 42.11 H new ATOM 0 HA ILE A 9 9.330 5.361 -9.459 1.00 4.32 H new ATOM 0 HB ILE A 9 8.019 3.378 -8.678 1.00 42.22 H new ATOM 0 HG12 ILE A 9 10.847 2.591 -8.165 1.00 74.54 H new ATOM 0 HG13 ILE A 9 10.435 4.257 -7.809 1.00 74.54 H new ATOM 0 HG21 ILE A 9 8.873 1.118 -9.159 1.00 13.03 H new ATOM 0 HG22 ILE A 9 8.337 1.947 -10.640 1.00 13.03 H new ATOM 0 HG23 ILE A 9 10.074 1.813 -10.274 1.00 13.03 H new ATOM 0 HD11 ILE A 9 10.170 2.846 -5.828 1.00 73.32 H new ATOM 0 HD12 ILE A 9 8.598 3.503 -6.341 1.00 73.32 H new ATOM 0 HD13 ILE A 9 9.016 1.812 -6.703 1.00 73.32 H new ATOM 168 N TRP A 10 10.673 3.609 -11.864 1.00 1.22 N ATOM 169 CA TRP A 10 11.909 3.347 -12.593 1.00 1.15 C ATOM 170 C TRP A 10 12.680 4.639 -12.839 1.00 41.22 C ATOM 171 O TRP A 10 13.885 4.711 -12.596 1.00 65.41 O ATOM 172 CB TRP A 10 11.604 2.659 -13.924 1.00 21.41 C ATOM 173 CG TRP A 10 11.723 1.166 -13.862 1.00 21.25 C ATOM 174 CD1 TRP A 10 10.712 0.257 -13.992 1.00 21.10 C ATOM 175 CD2 TRP A 10 12.920 0.410 -13.651 1.00 65.42 C ATOM 176 NE1 TRP A 10 11.209 -1.019 -13.875 1.00 40.23 N ATOM 177 CE2 TRP A 10 12.561 -0.952 -13.667 1.00 22.43 C ATOM 178 CE3 TRP A 10 14.261 0.750 -13.453 1.00 42.13 C ATOM 179 CZ2 TRP A 10 13.495 -1.970 -13.491 1.00 33.24 C ATOM 180 CZ3 TRP A 10 15.186 -0.261 -13.278 1.00 65.24 C ATOM 181 CH2 TRP A 10 14.800 -1.608 -13.299 1.00 23.03 C ATOM 0 H TRP A 10 9.829 3.282 -12.334 1.00 1.22 H new ATOM 0 HA TRP A 10 12.528 2.687 -11.985 1.00 1.15 H new ATOM 0 HB2 TRP A 10 10.594 2.923 -14.238 1.00 21.41 H new ATOM 0 HB3 TRP A 10 12.285 3.039 -14.686 1.00 21.41 H new ATOM 0 HD1 TRP A 10 9.675 0.505 -14.162 1.00 21.10 H new ATOM 0 HE1 TRP A 10 10.660 -1.877 -13.934 1.00 40.23 H new ATOM 0 HE3 TRP A 10 14.569 1.785 -13.437 1.00 42.13 H new ATOM 0 HZ2 TRP A 10 13.199 -3.009 -13.506 1.00 33.24 H new ATOM 0 HZ3 TRP A 10 16.225 -0.009 -13.122 1.00 65.24 H new ATOM 0 HH2 TRP A 10 15.547 -2.375 -13.161 1.00 23.03 H new ATOM 192 N LEU A 11 11.979 5.658 -13.323 1.00 14.44 N ATOM 193 CA LEU A 11 12.598 6.949 -13.602 1.00 10.40 C ATOM 194 C LEU A 11 12.883 7.708 -12.310 1.00 34.25 C ATOM 195 O LEU A 11 13.847 8.469 -12.224 1.00 33.22 O ATOM 196 CB LEU A 11 11.693 7.786 -14.509 1.00 25.42 C ATOM 197 CG LEU A 11 11.867 7.571 -16.013 1.00 23.53 C ATOM 198 CD1 LEU A 11 13.198 8.138 -16.483 1.00 32.52 C ATOM 199 CD2 LEU A 11 11.765 6.091 -16.355 1.00 51.32 C ATOM 0 H LEU A 11 10.981 5.615 -13.531 1.00 14.44 H new ATOM 0 HA LEU A 11 13.545 6.767 -14.111 1.00 10.40 H new ATOM 0 HB2 LEU A 11 10.656 7.574 -14.249 1.00 25.42 H new ATOM 0 HB3 LEU A 11 11.867 8.840 -14.290 1.00 25.42 H new ATOM 0 HG LEU A 11 11.067 8.100 -16.531 1.00 23.53 H new ATOM 0 HD11 LEU A 11 13.304 7.976 -17.556 1.00 32.52 H new ATOM 0 HD12 LEU A 11 13.233 9.207 -16.272 1.00 32.52 H new ATOM 0 HD13 LEU A 11 14.012 7.638 -15.958 1.00 32.52 H new ATOM 0 HD21 LEU A 11 11.891 5.956 -17.429 1.00 51.32 H new ATOM 0 HD22 LEU A 11 12.544 5.541 -15.826 1.00 51.32 H new ATOM 0 HD23 LEU A 11 10.787 5.715 -16.054 1.00 51.32 H new ATOM 211 N TYR A 12 12.039 7.493 -11.306 1.00 41.41 N ATOM 212 CA TYR A 12 12.200 8.157 -10.018 1.00 34.13 C ATOM 213 C TYR A 12 13.328 7.519 -9.213 1.00 42.03 C ATOM 214 O TYR A 12 13.785 8.075 -8.215 1.00 0.04 O ATOM 215 CB TYR A 12 10.894 8.096 -9.223 1.00 22.23 C ATOM 216 CG TYR A 12 9.740 8.800 -9.900 1.00 33.55 C ATOM 217 CD1 TYR A 12 9.947 9.942 -10.663 1.00 24.34 C ATOM 218 CD2 TYR A 12 8.441 8.321 -9.776 1.00 52.24 C ATOM 219 CE1 TYR A 12 8.895 10.588 -11.282 1.00 3.11 C ATOM 220 CE2 TYR A 12 7.383 8.960 -10.393 1.00 52.35 C ATOM 221 CZ TYR A 12 7.615 10.094 -11.145 1.00 21.44 C ATOM 222 OH TYR A 12 6.565 10.734 -11.761 1.00 74.22 O ATOM 0 H TYR A 12 11.237 6.865 -11.360 1.00 41.41 H new ATOM 0 HA TYR A 12 12.456 9.200 -10.205 1.00 34.13 H new ATOM 0 HB2 TYR A 12 10.626 7.052 -9.060 1.00 22.23 H new ATOM 0 HB3 TYR A 12 11.055 8.541 -8.241 1.00 22.23 H new ATOM 0 HD1 TYR A 12 10.948 10.332 -10.774 1.00 24.34 H new ATOM 0 HD2 TYR A 12 8.256 7.435 -9.188 1.00 52.24 H new ATOM 0 HE1 TYR A 12 9.074 11.476 -11.870 1.00 3.11 H new ATOM 0 HE2 TYR A 12 6.380 8.574 -10.288 1.00 52.35 H new ATOM 0 HH TYR A 12 5.731 10.257 -11.565 1.00 74.22 H new ATOM 232 N SER A 13 13.774 6.348 -9.657 1.00 73.01 N ATOM 233 CA SER A 13 14.847 5.631 -8.978 1.00 52.21 C ATOM 234 C SER A 13 15.989 5.324 -9.941 1.00 61.45 C ATOM 235 O SER A 13 16.755 4.383 -9.733 1.00 3.51 O ATOM 236 CB SER A 13 14.315 4.333 -8.368 1.00 63.21 C ATOM 237 OG SER A 13 14.760 4.177 -7.032 1.00 4.43 O ATOM 0 H SER A 13 13.409 5.876 -10.484 1.00 73.01 H new ATOM 0 HA SER A 13 15.229 6.268 -8.181 1.00 52.21 H new ATOM 0 HB2 SER A 13 13.225 4.335 -8.394 1.00 63.21 H new ATOM 0 HB3 SER A 13 14.646 3.484 -8.966 1.00 63.21 H new ATOM 0 HG SER A 13 14.405 3.341 -6.665 1.00 4.43 H new ATOM 243 N ALA A 14 16.096 6.124 -10.997 1.00 70.43 N ATOM 244 CA ALA A 14 17.145 5.939 -11.992 1.00 50.24 C ATOM 245 C ALA A 14 18.057 7.160 -12.062 1.00 33.54 C ATOM 246 O ALA A 14 19.239 7.046 -12.385 1.00 23.12 O ATOM 247 CB ALA A 14 16.534 5.656 -13.357 1.00 1.21 C ATOM 0 H ALA A 14 15.469 6.906 -11.185 1.00 70.43 H new ATOM 0 HA ALA A 14 17.749 5.083 -11.692 1.00 50.24 H new ATOM 0 HB1 ALA A 14 17.329 5.520 -14.090 1.00 1.21 H new ATOM 0 HB2 ALA A 14 15.930 4.750 -13.304 1.00 1.21 H new ATOM 0 HB3 ALA A 14 15.905 6.495 -13.655 1.00 1.21 H new ATOM 253 N PHE A 15 17.499 8.327 -11.757 1.00 23.22 N ATOM 254 CA PHE A 15 18.262 9.569 -11.786 1.00 43.22 C ATOM 255 C PHE A 15 19.080 9.736 -10.509 1.00 33.25 C ATOM 256 O PHE A 15 19.798 10.722 -10.342 1.00 54.05 O ATOM 257 CB PHE A 15 17.324 10.765 -11.964 1.00 61.44 C ATOM 258 CG PHE A 15 17.037 11.092 -13.402 1.00 0.32 C ATOM 259 CD1 PHE A 15 15.967 10.506 -14.059 1.00 43.44 C ATOM 260 CD2 PHE A 15 17.836 11.987 -14.095 1.00 64.43 C ATOM 261 CE1 PHE A 15 15.702 10.806 -15.382 1.00 74.32 C ATOM 262 CE2 PHE A 15 17.575 12.290 -15.418 1.00 43.12 C ATOM 263 CZ PHE A 15 16.506 11.700 -16.062 1.00 73.51 C ATOM 0 H PHE A 15 16.522 8.438 -11.487 1.00 23.22 H new ATOM 0 HA PHE A 15 18.948 9.524 -12.632 1.00 43.22 H new ATOM 0 HB2 PHE A 15 16.384 10.559 -11.452 1.00 61.44 H new ATOM 0 HB3 PHE A 15 17.765 11.638 -11.482 1.00 61.44 H new ATOM 0 HD1 PHE A 15 15.334 9.808 -13.532 1.00 43.44 H new ATOM 0 HD2 PHE A 15 18.672 12.453 -13.596 1.00 64.43 H new ATOM 0 HE1 PHE A 15 14.866 10.341 -15.884 1.00 74.32 H new ATOM 0 HE2 PHE A 15 18.207 12.988 -15.947 1.00 43.12 H new ATOM 0 HZ PHE A 15 16.299 11.937 -17.095 1.00 73.51 H new ATOM 273 N ARG A 16 18.964 8.765 -9.609 1.00 23.34 N ATOM 274 CA ARG A 16 19.690 8.804 -8.345 1.00 24.10 C ATOM 275 C ARG A 16 20.772 7.728 -8.306 1.00 1.31 C ATOM 276 O ARG A 16 21.872 7.957 -7.804 1.00 52.34 O ATOM 277 CB ARG A 16 18.726 8.616 -7.172 1.00 64.42 C ATOM 278 CG ARG A 16 17.596 9.632 -7.144 1.00 23.34 C ATOM 279 CD ARG A 16 18.045 10.946 -6.525 1.00 12.42 C ATOM 280 NE ARG A 16 17.941 12.058 -7.466 1.00 42.03 N ATOM 281 CZ ARG A 16 18.007 13.335 -7.106 1.00 62.10 C ATOM 282 NH1 ARG A 16 18.176 13.660 -5.832 1.00 21.33 N ATOM 283 NH2 ARG A 16 17.905 14.290 -8.021 1.00 74.04 N ATOM 0 H ARG A 16 18.374 7.942 -9.732 1.00 23.34 H new ATOM 0 HA ARG A 16 20.169 9.780 -8.260 1.00 24.10 H new ATOM 0 HB2 ARG A 16 18.301 7.613 -7.219 1.00 64.42 H new ATOM 0 HB3 ARG A 16 19.285 8.681 -6.239 1.00 64.42 H new ATOM 0 HG2 ARG A 16 17.239 9.809 -8.159 1.00 23.34 H new ATOM 0 HG3 ARG A 16 16.757 9.229 -6.577 1.00 23.34 H new ATOM 0 HD2 ARG A 16 17.438 11.158 -5.645 1.00 12.42 H new ATOM 0 HD3 ARG A 16 19.077 10.853 -6.186 1.00 12.42 H new ATOM 0 HE ARG A 16 17.810 11.842 -8.454 1.00 42.03 H new ATOM 0 HH11 ARG A 16 18.256 12.929 -5.125 1.00 21.33 H new ATOM 0 HH12 ARG A 16 18.226 14.641 -5.558 1.00 21.33 H new ATOM 0 HH21 ARG A 16 17.776 14.044 -9.002 1.00 74.04 H new ATOM 0 HH22 ARG A 16 17.956 15.270 -7.743 1.00 74.04 H new ATOM 297 N GLY A 17 20.451 6.553 -8.839 1.00 14.23 N ATOM 298 CA GLY A 17 21.405 5.460 -8.854 1.00 33.31 C ATOM 299 C GLY A 17 22.115 5.329 -10.186 1.00 64.24 C ATOM 300 O GLY A 17 22.675 4.278 -10.499 1.00 61.12 O ATOM 0 H GLY A 17 19.547 6.339 -9.261 1.00 14.23 H new ATOM 0 HA2 GLY A 17 22.142 5.615 -8.066 1.00 33.31 H new ATOM 0 HA3 GLY A 17 20.888 4.527 -8.628 1.00 33.31 H new ATOM 304 N VAL A 18 22.092 6.398 -10.975 1.00 43.52 N ATOM 305 CA VAL A 18 22.739 6.399 -12.282 1.00 71.31 C ATOM 306 C VAL A 18 23.204 7.799 -12.665 1.00 2.12 C ATOM 307 O VAL A 18 23.452 8.082 -13.836 1.00 45.14 O ATOM 308 CB VAL A 18 21.794 5.867 -13.376 1.00 31.21 C ATOM 309 CG1 VAL A 18 22.581 5.476 -14.618 1.00 14.42 C ATOM 310 CG2 VAL A 18 20.986 4.688 -12.854 1.00 52.22 C ATOM 0 H VAL A 18 21.632 7.275 -10.732 1.00 43.52 H new ATOM 0 HA VAL A 18 23.604 5.740 -12.207 1.00 71.31 H new ATOM 0 HB VAL A 18 21.100 6.661 -13.650 1.00 31.21 H new ATOM 0 HG11 VAL A 18 21.897 5.103 -15.380 1.00 14.42 H new ATOM 0 HG12 VAL A 18 23.111 6.348 -15.002 1.00 14.42 H new ATOM 0 HG13 VAL A 18 23.300 4.697 -14.363 1.00 14.42 H new ATOM 0 HG21 VAL A 18 20.324 4.325 -13.640 1.00 52.22 H new ATOM 0 HG22 VAL A 18 21.663 3.889 -12.551 1.00 52.22 H new ATOM 0 HG23 VAL A 18 20.392 5.005 -11.997 1.00 52.22 H new ATOM 320 N GLN A 19 23.320 8.671 -11.668 1.00 43.04 N ATOM 321 CA GLN A 19 23.756 10.043 -11.901 1.00 70.14 C ATOM 322 C GLN A 19 24.599 10.551 -10.737 1.00 4.41 C ATOM 323 O GLN A 19 25.824 10.640 -10.836 1.00 0.32 O ATOM 324 CB GLN A 19 22.546 10.956 -12.108 1.00 5.44 C ATOM 325 CG GLN A 19 22.914 12.419 -12.298 1.00 2.14 C ATOM 326 CD GLN A 19 23.985 12.620 -13.352 1.00 22.54 C ATOM 327 OE1 GLN A 19 23.796 12.276 -14.519 1.00 14.51 O ATOM 328 NE2 GLN A 19 25.119 13.178 -12.945 1.00 23.11 N ATOM 0 H GLN A 19 23.118 8.452 -10.692 1.00 43.04 H new ATOM 0 HA GLN A 19 24.370 10.055 -12.802 1.00 70.14 H new ATOM 0 HB2 GLN A 19 21.988 10.614 -12.980 1.00 5.44 H new ATOM 0 HB3 GLN A 19 21.882 10.866 -11.249 1.00 5.44 H new ATOM 0 HG2 GLN A 19 22.023 12.980 -12.580 1.00 2.14 H new ATOM 0 HG3 GLN A 19 23.262 12.828 -11.350 1.00 2.14 H new ATOM 0 HE21 GLN A 19 25.233 13.448 -11.968 1.00 23.11 H new ATOM 0 HE22 GLN A 19 25.876 13.337 -13.609 1.00 23.11 H new ATOM 337 N LEU A 20 23.937 10.884 -9.635 1.00 3.45 N ATOM 338 CA LEU A 20 24.626 11.385 -8.450 1.00 22.21 C ATOM 339 C LEU A 20 25.286 10.244 -7.681 1.00 41.44 C ATOM 340 O LEU A 20 26.079 10.474 -6.767 1.00 72.42 O ATOM 341 CB LEU A 20 23.645 12.127 -7.541 1.00 2.12 C ATOM 342 CG LEU A 20 23.789 13.649 -7.499 1.00 72.12 C ATOM 343 CD1 LEU A 20 25.161 14.041 -6.973 1.00 52.45 C ATOM 344 CD2 LEU A 20 23.554 14.245 -8.880 1.00 21.34 C ATOM 0 H LEU A 20 22.924 10.816 -9.537 1.00 3.45 H new ATOM 0 HA LEU A 20 25.403 12.076 -8.777 1.00 22.21 H new ATOM 0 HB2 LEU A 20 22.631 11.887 -7.861 1.00 2.12 H new ATOM 0 HB3 LEU A 20 23.759 11.743 -6.527 1.00 2.12 H new ATOM 0 HG LEU A 20 23.035 14.048 -6.820 1.00 72.12 H new ATOM 0 HD11 LEU A 20 25.245 15.128 -6.950 1.00 52.45 H new ATOM 0 HD12 LEU A 20 25.291 13.646 -5.966 1.00 52.45 H new ATOM 0 HD13 LEU A 20 25.932 13.631 -7.626 1.00 52.45 H new ATOM 0 HD21 LEU A 20 23.660 15.329 -8.831 1.00 21.34 H new ATOM 0 HD22 LEU A 20 24.284 13.840 -9.580 1.00 21.34 H new ATOM 0 HD23 LEU A 20 22.549 13.994 -9.218 1.00 21.34 H new ATOM 356 N THR A 21 24.955 9.013 -8.059 1.00 45.44 N ATOM 357 CA THR A 21 25.516 7.837 -7.407 1.00 63.01 C ATOM 358 C THR A 21 26.436 7.071 -8.351 1.00 74.42 C ATOM 359 O THR A 21 27.421 6.470 -7.922 1.00 71.10 O ATOM 360 CB THR A 21 24.409 6.891 -6.907 1.00 32.43 C ATOM 361 OG1 THR A 21 23.605 7.553 -5.924 1.00 51.43 O ATOM 362 CG2 THR A 21 25.007 5.625 -6.310 1.00 51.42 C ATOM 0 H THR A 21 24.301 8.805 -8.814 1.00 45.44 H new ATOM 0 HA THR A 21 26.092 8.193 -6.553 1.00 63.01 H new ATOM 0 HB THR A 21 23.787 6.614 -7.758 1.00 32.43 H new ATOM 0 HG1 THR A 21 22.750 7.815 -6.324 1.00 51.43 H new ATOM 0 HG21 THR A 21 24.206 4.972 -5.964 1.00 51.42 H new ATOM 0 HG22 THR A 21 25.594 5.107 -7.068 1.00 51.42 H new ATOM 0 HG23 THR A 21 25.650 5.887 -5.470 1.00 51.42 H new ATOM 370 N TYR A 22 26.108 7.096 -9.638 1.00 70.12 N ATOM 371 CA TYR A 22 26.904 6.402 -10.643 1.00 60.43 C ATOM 372 C TYR A 22 28.376 6.786 -10.533 1.00 43.12 C ATOM 373 O TYR A 22 29.262 5.949 -10.706 1.00 54.35 O ATOM 374 CB TYR A 22 26.385 6.722 -12.046 1.00 42.40 C ATOM 375 CG TYR A 22 26.855 5.749 -13.103 1.00 23.31 C ATOM 376 CD1 TYR A 22 28.197 5.670 -13.455 1.00 23.22 C ATOM 377 CD2 TYR A 22 25.958 4.909 -13.750 1.00 60.53 C ATOM 378 CE1 TYR A 22 28.632 4.782 -14.420 1.00 54.33 C ATOM 379 CE2 TYR A 22 26.383 4.017 -14.716 1.00 25.11 C ATOM 380 CZ TYR A 22 27.721 3.958 -15.048 1.00 20.34 C ATOM 381 OH TYR A 22 28.149 3.072 -16.010 1.00 34.11 O ATOM 0 H TYR A 22 25.296 7.589 -10.010 1.00 70.12 H new ATOM 0 HA TYR A 22 26.813 5.331 -10.465 1.00 60.43 H new ATOM 0 HB2 TYR A 22 25.295 6.728 -12.028 1.00 42.40 H new ATOM 0 HB3 TYR A 22 26.704 7.727 -12.322 1.00 42.40 H new ATOM 0 HD1 TYR A 22 28.913 6.314 -12.966 1.00 23.22 H new ATOM 0 HD2 TYR A 22 24.910 4.954 -13.494 1.00 60.53 H new ATOM 0 HE1 TYR A 22 29.679 4.733 -14.681 1.00 54.33 H new ATOM 0 HE2 TYR A 22 25.672 3.370 -15.208 1.00 25.11 H new ATOM 0 HH TYR A 22 27.383 2.566 -16.352 1.00 34.11 H new ATOM 391 N GLU A 23 28.629 8.059 -10.243 1.00 72.41 N ATOM 392 CA GLU A 23 29.993 8.555 -10.110 1.00 24.22 C ATOM 393 C GLU A 23 30.680 7.938 -8.895 1.00 3.23 C ATOM 394 O GLU A 23 30.167 6.998 -8.288 1.00 33.40 O ATOM 395 CB GLU A 23 29.996 10.080 -9.991 1.00 52.32 C ATOM 396 CG GLU A 23 30.846 10.771 -11.044 1.00 51.31 C ATOM 397 CD GLU A 23 30.753 12.283 -10.969 1.00 31.00 C ATOM 398 OE1 GLU A 23 29.647 12.820 -11.191 1.00 5.44 O ATOM 399 OE2 GLU A 23 31.785 12.928 -10.689 1.00 55.31 O ATOM 0 H GLU A 23 27.907 8.765 -10.096 1.00 72.41 H new ATOM 0 HA GLU A 23 30.546 8.267 -11.004 1.00 24.22 H new ATOM 0 HB2 GLU A 23 28.971 10.444 -10.067 1.00 52.32 H new ATOM 0 HB3 GLU A 23 30.360 10.358 -9.002 1.00 52.32 H new ATOM 0 HG2 GLU A 23 31.886 10.468 -10.922 1.00 51.31 H new ATOM 0 HG3 GLU A 23 30.532 10.440 -12.034 1.00 51.31 H new