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= -0.022 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0843 K(o=-0.084,f=-1.4) USER MOD Single : A 21 THR OG1 : rot 108:sc= 1.2 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.291 4.423 -12.310 1.00 5.02 N ATOM 134 CA VAL A 8 7.215 5.480 -12.706 1.00 74.43 C ATOM 135 C VAL A 8 8.448 5.497 -11.810 1.00 14.22 C ATOM 136 O VAL A 8 9.402 6.233 -12.064 1.00 33.00 O ATOM 137 CB VAL A 8 6.539 6.863 -12.658 1.00 74.20 C ATOM 138 CG1 VAL A 8 7.414 7.909 -13.330 1.00 44.04 C ATOM 139 CG2 VAL A 8 5.165 6.807 -13.309 1.00 70.03 C ATOM 0 HA VAL A 8 7.518 5.268 -13.731 1.00 74.43 H new ATOM 0 HB VAL A 8 6.410 7.149 -11.614 1.00 74.20 H new ATOM 0 HG11 VAL A 8 6.920 8.879 -13.286 1.00 44.04 H new ATOM 0 HG12 VAL A 8 8.373 7.967 -12.815 1.00 44.04 H new ATOM 0 HG13 VAL A 8 7.578 7.632 -14.371 1.00 44.04 H new ATOM 0 HG21 VAL A 8 4.702 7.793 -13.266 1.00 70.03 H new ATOM 0 HG22 VAL A 8 5.268 6.499 -14.350 1.00 70.03 H new ATOM 0 HG23 VAL A 8 4.540 6.089 -12.778 1.00 70.03 H new ATOM 149 N ILE A 9 8.421 4.682 -10.761 1.00 2.12 N ATOM 150 CA ILE A 9 9.538 4.603 -9.827 1.00 72.13 C ATOM 151 C ILE A 9 10.855 4.382 -10.563 1.00 40.33 C ATOM 152 O ILE A 9 11.912 4.821 -10.110 1.00 10.12 O ATOM 153 CB ILE A 9 9.338 3.468 -8.805 1.00 53.32 C ATOM 154 CG1 ILE A 9 10.444 3.503 -7.749 1.00 63.21 C ATOM 155 CG2 ILE A 9 9.311 2.120 -9.509 1.00 65.20 C ATOM 156 CD1 ILE A 9 10.464 4.778 -6.936 1.00 45.44 C ATOM 0 H ILE A 9 7.639 4.067 -10.536 1.00 2.12 H new ATOM 0 HA ILE A 9 9.575 5.555 -9.298 1.00 72.13 H new ATOM 0 HB ILE A 9 8.380 3.613 -8.305 1.00 53.32 H new ATOM 0 HG12 ILE A 9 10.319 2.655 -7.076 1.00 63.21 H new ATOM 0 HG13 ILE A 9 11.409 3.380 -8.241 1.00 63.21 H new ATOM 0 HG21 ILE A 9 9.169 1.328 -8.773 1.00 65.20 H new ATOM 0 HG22 ILE A 9 8.490 2.100 -10.226 1.00 65.20 H new ATOM 0 HG23 ILE A 9 10.254 1.964 -10.033 1.00 65.20 H new ATOM 0 HD11 ILE A 9 11.273 4.732 -6.207 1.00 45.44 H new ATOM 0 HD12 ILE A 9 10.620 5.630 -7.598 1.00 45.44 H new ATOM 0 HD13 ILE A 9 9.513 4.892 -6.415 1.00 45.44 H new ATOM 168 N TRP A 10 10.783 3.702 -11.701 1.00 64.34 N ATOM 169 CA TRP A 10 11.971 3.424 -12.502 1.00 14.50 C ATOM 170 C TRP A 10 12.700 4.715 -12.858 1.00 64.13 C ATOM 171 O TRP A 10 13.922 4.806 -12.725 1.00 54.31 O ATOM 172 CB TRP A 10 11.587 2.672 -13.777 1.00 53.33 C ATOM 173 CG TRP A 10 11.741 1.186 -13.659 1.00 54.14 C ATOM 174 CD1 TRP A 10 10.743 0.254 -13.688 1.00 52.02 C ATOM 175 CD2 TRP A 10 12.964 0.462 -13.492 1.00 62.21 C ATOM 176 NE1 TRP A 10 11.273 -1.006 -13.549 1.00 34.21 N ATOM 177 CE2 TRP A 10 12.633 -0.906 -13.428 1.00 3.12 C ATOM 178 CE3 TRP A 10 14.307 0.835 -13.393 1.00 2.14 C ATOM 179 CZ2 TRP A 10 13.597 -1.898 -13.267 1.00 41.22 C ATOM 180 CZ3 TRP A 10 15.262 -0.151 -13.233 1.00 4.51 C ATOM 181 CH2 TRP A 10 14.904 -1.504 -13.172 1.00 41.23 C ATOM 0 H TRP A 10 9.916 3.333 -12.090 1.00 64.34 H new ATOM 0 HA TRP A 10 12.641 2.801 -11.910 1.00 14.50 H new ATOM 0 HB2 TRP A 10 10.552 2.904 -14.029 1.00 53.33 H new ATOM 0 HB3 TRP A 10 12.204 3.030 -14.601 1.00 53.33 H new ATOM 0 HD1 TRP A 10 9.692 0.475 -13.803 1.00 52.02 H new ATOM 0 HE1 TRP A 10 10.739 -1.875 -13.538 1.00 34.21 H new ATOM 0 HE3 TRP A 10 14.594 1.875 -13.441 1.00 2.14 H new ATOM 0 HZ2 TRP A 10 13.323 -2.941 -13.219 1.00 41.22 H new ATOM 0 HZ3 TRP A 10 16.303 0.126 -13.154 1.00 4.51 H new ATOM 0 HH2 TRP A 10 15.674 -2.251 -13.048 1.00 41.23 H new ATOM 192 N LEU A 11 11.946 5.710 -13.311 1.00 42.22 N ATOM 193 CA LEU A 11 12.522 6.997 -13.687 1.00 22.14 C ATOM 194 C LEU A 11 12.859 7.824 -12.450 1.00 43.12 C ATOM 195 O LEU A 11 13.806 8.611 -12.456 1.00 63.25 O ATOM 196 CB LEU A 11 11.553 7.770 -14.583 1.00 32.23 C ATOM 197 CG LEU A 11 11.161 7.087 -15.894 1.00 2.23 C ATOM 198 CD1 LEU A 11 9.806 7.586 -16.371 1.00 61.31 C ATOM 199 CD2 LEU A 11 12.224 7.325 -16.957 1.00 32.22 C ATOM 0 H LEU A 11 10.934 5.651 -13.427 1.00 42.22 H new ATOM 0 HA LEU A 11 13.443 6.808 -14.238 1.00 22.14 H new ATOM 0 HB2 LEU A 11 10.645 7.969 -14.015 1.00 32.23 H new ATOM 0 HB3 LEU A 11 12.000 8.736 -14.819 1.00 32.23 H new ATOM 0 HG LEU A 11 11.088 6.014 -15.716 1.00 2.23 H new ATOM 0 HD11 LEU A 11 9.543 7.089 -17.305 1.00 61.31 H new ATOM 0 HD12 LEU A 11 9.051 7.364 -15.617 1.00 61.31 H new ATOM 0 HD13 LEU A 11 9.851 8.663 -16.533 1.00 61.31 H new ATOM 0 HD21 LEU A 11 11.929 6.832 -17.883 1.00 32.22 H new ATOM 0 HD22 LEU A 11 12.329 8.396 -17.133 1.00 32.22 H new ATOM 0 HD23 LEU A 11 13.176 6.918 -16.617 1.00 32.22 H new ATOM 211 N TYR A 12 12.080 7.639 -11.391 1.00 14.32 N ATOM 212 CA TYR A 12 12.295 8.369 -10.147 1.00 22.43 C ATOM 213 C TYR A 12 13.452 7.766 -9.356 1.00 3.34 C ATOM 214 O TYR A 12 13.879 8.317 -8.341 1.00 15.23 O ATOM 215 CB TYR A 12 11.023 8.358 -9.298 1.00 53.40 C ATOM 216 CG TYR A 12 9.844 9.030 -9.966 1.00 1.22 C ATOM 217 CD1 TYR A 12 10.023 10.137 -10.786 1.00 41.11 C ATOM 218 CD2 TYR A 12 8.551 8.557 -9.777 1.00 23.01 C ATOM 219 CE1 TYR A 12 8.949 10.754 -11.397 1.00 40.34 C ATOM 220 CE2 TYR A 12 7.471 9.167 -10.385 1.00 64.05 C ATOM 221 CZ TYR A 12 7.675 10.265 -11.194 1.00 43.52 C ATOM 222 OH TYR A 12 6.603 10.877 -11.803 1.00 31.44 O ATOM 0 H TYR A 12 11.294 6.990 -11.369 1.00 14.32 H new ATOM 0 HA TYR A 12 12.547 9.399 -10.399 1.00 22.43 H new ATOM 0 HB2 TYR A 12 10.759 7.326 -9.067 1.00 53.40 H new ATOM 0 HB3 TYR A 12 11.225 8.856 -8.349 1.00 53.40 H new ATOM 0 HD1 TYR A 12 11.019 10.522 -10.948 1.00 41.11 H new ATOM 0 HD2 TYR A 12 8.388 7.698 -9.144 1.00 23.01 H new ATOM 0 HE1 TYR A 12 9.106 11.615 -12.030 1.00 40.34 H new ATOM 0 HE2 TYR A 12 6.473 8.786 -10.228 1.00 64.05 H new ATOM 0 HH TYR A 12 5.777 10.410 -11.558 1.00 31.44 H new ATOM 232 N SER A 13 13.957 6.631 -9.829 1.00 14.21 N ATOM 233 CA SER A 13 15.063 5.951 -9.165 1.00 74.34 C ATOM 234 C SER A 13 16.165 5.605 -10.162 1.00 55.34 C ATOM 235 O SER A 13 16.934 4.668 -9.954 1.00 33.31 O ATOM 236 CB SER A 13 14.566 4.679 -8.476 1.00 22.44 C ATOM 237 OG SER A 13 15.063 4.589 -7.152 1.00 3.34 O ATOM 0 H SER A 13 13.618 6.163 -10.669 1.00 14.21 H new ATOM 0 HA SER A 13 15.475 6.626 -8.415 1.00 74.34 H new ATOM 0 HB2 SER A 13 13.476 4.672 -8.460 1.00 22.44 H new ATOM 0 HB3 SER A 13 14.882 3.806 -9.046 1.00 22.44 H new ATOM 0 HG SER A 13 14.730 3.768 -6.733 1.00 3.34 H new ATOM 243 N ALA A 14 16.234 6.370 -11.247 1.00 14.51 N ATOM 244 CA ALA A 14 17.242 6.148 -12.276 1.00 33.21 C ATOM 245 C ALA A 14 18.177 7.346 -12.397 1.00 11.23 C ATOM 246 O ALA A 14 19.376 7.190 -12.630 1.00 33.14 O ATOM 247 CB ALA A 14 16.576 5.859 -13.613 1.00 71.51 C ATOM 0 H ALA A 14 15.603 7.149 -11.436 1.00 14.51 H new ATOM 0 HA ALA A 14 17.838 5.283 -11.985 1.00 33.21 H new ATOM 0 HB1 ALA A 14 17.341 5.695 -14.372 1.00 71.51 H new ATOM 0 HB2 ALA A 14 15.955 4.968 -13.525 1.00 71.51 H new ATOM 0 HB3 ALA A 14 15.955 6.707 -13.901 1.00 71.51 H new ATOM 253 N PHE A 15 17.621 8.543 -12.238 1.00 22.23 N ATOM 254 CA PHE A 15 18.406 9.769 -12.331 1.00 32.52 C ATOM 255 C PHE A 15 19.117 10.061 -11.013 1.00 32.44 C ATOM 256 O PHE A 15 19.825 11.060 -10.885 1.00 71.50 O ATOM 257 CB PHE A 15 17.507 10.947 -12.710 1.00 51.14 C ATOM 258 CG PHE A 15 17.887 11.597 -14.010 1.00 61.32 C ATOM 259 CD1 PHE A 15 17.462 11.064 -15.217 1.00 2.05 C ATOM 260 CD2 PHE A 15 18.670 12.740 -14.025 1.00 61.25 C ATOM 261 CE1 PHE A 15 17.810 11.660 -16.414 1.00 70.44 C ATOM 262 CE2 PHE A 15 19.021 13.340 -15.220 1.00 73.21 C ATOM 263 CZ PHE A 15 18.591 12.798 -16.416 1.00 42.41 C ATOM 0 H PHE A 15 16.630 8.690 -12.044 1.00 22.23 H new ATOM 0 HA PHE A 15 19.159 9.631 -13.107 1.00 32.52 H new ATOM 0 HB2 PHE A 15 16.475 10.601 -12.774 1.00 51.14 H new ATOM 0 HB3 PHE A 15 17.544 11.692 -11.916 1.00 51.14 H new ATOM 0 HD1 PHE A 15 16.852 10.173 -15.222 1.00 2.05 H new ATOM 0 HD2 PHE A 15 19.010 13.167 -13.093 1.00 61.25 H new ATOM 0 HE1 PHE A 15 17.471 11.236 -17.348 1.00 70.44 H new ATOM 0 HE2 PHE A 15 19.631 14.231 -15.219 1.00 73.21 H new ATOM 0 HZ PHE A 15 18.866 13.264 -17.351 1.00 42.41 H new ATOM 273 N ARG A 16 18.922 9.182 -10.035 1.00 31.22 N ATOM 274 CA ARG A 16 19.542 9.345 -8.726 1.00 3.53 C ATOM 275 C ARG A 16 20.564 8.242 -8.467 1.00 3.44 C ATOM 276 O ARG A 16 21.661 8.502 -7.973 1.00 32.54 O ATOM 277 CB ARG A 16 18.477 9.336 -7.628 1.00 12.30 C ATOM 278 CG ARG A 16 17.872 10.704 -7.355 1.00 31.41 C ATOM 279 CD ARG A 16 16.501 10.845 -7.999 1.00 5.24 C ATOM 280 NE ARG A 16 16.352 12.122 -8.692 1.00 72.42 N ATOM 281 CZ ARG A 16 15.176 12.645 -9.022 1.00 44.15 C ATOM 282 NH1 ARG A 16 14.054 12.005 -8.723 1.00 44.24 N ATOM 283 NH2 ARG A 16 15.122 13.811 -9.653 1.00 12.52 N ATOM 0 H ARG A 16 18.339 8.350 -10.125 1.00 31.22 H new ATOM 0 HA ARG A 16 20.058 10.305 -8.714 1.00 3.53 H new ATOM 0 HB2 ARG A 16 17.682 8.646 -7.911 1.00 12.30 H new ATOM 0 HB3 ARG A 16 18.919 8.953 -6.708 1.00 12.30 H new ATOM 0 HG2 ARG A 16 17.787 10.858 -6.279 1.00 31.41 H new ATOM 0 HG3 ARG A 16 18.536 11.480 -7.737 1.00 31.41 H new ATOM 0 HD2 ARG A 16 16.346 10.029 -8.705 1.00 5.24 H new ATOM 0 HD3 ARG A 16 15.730 10.755 -7.234 1.00 5.24 H new ATOM 0 HE ARG A 16 17.196 12.640 -8.936 1.00 72.42 H new ATOM 0 HH11 ARG A 16 14.092 11.108 -8.238 1.00 44.24 H new ATOM 0 HH12 ARG A 16 13.153 12.409 -8.978 1.00 44.24 H new ATOM 0 HH21 ARG A 16 15.983 14.306 -9.885 1.00 12.52 H new ATOM 0 HH22 ARG A 16 14.219 14.212 -9.906 1.00 12.52 H new ATOM 297 N GLY A 17 20.196 7.010 -8.804 1.00 12.04 N ATOM 298 CA GLY A 17 21.091 5.886 -8.599 1.00 40.25 C ATOM 299 C GLY A 17 21.978 5.626 -9.801 1.00 4.24 C ATOM 300 O GLY A 17 22.581 4.559 -9.917 1.00 42.20 O ATOM 0 H GLY A 17 19.294 6.770 -9.215 1.00 12.04 H new ATOM 0 HA2 GLY A 17 21.714 6.076 -7.725 1.00 40.25 H new ATOM 0 HA3 GLY A 17 20.505 4.993 -8.384 1.00 40.25 H new ATOM 304 N VAL A 18 22.058 6.604 -10.698 1.00 64.40 N ATOM 305 CA VAL A 18 22.878 6.475 -11.897 1.00 1.40 C ATOM 306 C VAL A 18 23.509 7.810 -12.276 1.00 43.34 C ATOM 307 O VAL A 18 24.078 7.953 -13.358 1.00 54.35 O ATOM 308 CB VAL A 18 22.053 5.953 -13.088 1.00 13.40 C ATOM 309 CG1 VAL A 18 22.969 5.451 -14.193 1.00 72.42 C ATOM 310 CG2 VAL A 18 21.099 4.858 -12.635 1.00 52.24 C ATOM 0 H VAL A 18 21.565 7.494 -10.617 1.00 64.40 H new ATOM 0 HA VAL A 18 23.665 5.756 -11.667 1.00 1.40 H new ATOM 0 HB VAL A 18 21.461 6.777 -13.487 1.00 13.40 H new ATOM 0 HG11 VAL A 18 22.368 5.086 -15.026 1.00 72.42 H new ATOM 0 HG12 VAL A 18 23.607 6.266 -14.535 1.00 72.42 H new ATOM 0 HG13 VAL A 18 23.590 4.640 -13.811 1.00 72.42 H new ATOM 0 HG21 VAL A 18 20.524 4.500 -13.489 1.00 52.24 H new ATOM 0 HG22 VAL A 18 21.669 4.032 -12.210 1.00 52.24 H new ATOM 0 HG23 VAL A 18 20.420 5.256 -11.881 1.00 52.24 H new ATOM 320 N GLN A 19 23.406 8.784 -11.378 1.00 55.30 N ATOM 321 CA GLN A 19 23.967 10.108 -11.619 1.00 54.33 C ATOM 322 C GLN A 19 24.779 10.582 -10.419 1.00 11.33 C ATOM 323 O GLN A 19 26.010 10.565 -10.443 1.00 44.43 O ATOM 324 CB GLN A 19 22.851 11.110 -11.923 1.00 44.32 C ATOM 325 CG GLN A 19 22.100 10.813 -13.211 1.00 23.52 C ATOM 326 CD GLN A 19 22.983 10.916 -14.439 1.00 1.22 C ATOM 327 OE1 GLN A 19 24.041 11.545 -14.406 1.00 23.04 O ATOM 328 NE2 GLN A 19 22.552 10.298 -15.532 1.00 61.21 N ATOM 0 H GLN A 19 22.939 8.681 -10.477 1.00 55.30 H new ATOM 0 HA GLN A 19 24.631 10.042 -12.481 1.00 54.33 H new ATOM 0 HB2 GLN A 19 22.144 11.116 -11.093 1.00 44.32 H new ATOM 0 HB3 GLN A 19 23.279 12.110 -11.984 1.00 44.32 H new ATOM 0 HG2 GLN A 19 21.676 9.811 -13.157 1.00 23.52 H new ATOM 0 HG3 GLN A 19 21.266 11.508 -13.309 1.00 23.52 H new ATOM 0 HE21 GLN A 19 21.669 9.788 -15.515 1.00 61.21 H new ATOM 0 HE22 GLN A 19 23.104 10.333 -16.389 1.00 61.21 H new ATOM 337 N LEU A 20 24.083 11.005 -9.369 1.00 53.25 N ATOM 338 CA LEU A 20 24.739 11.485 -8.158 1.00 64.23 C ATOM 339 C LEU A 20 25.280 10.320 -7.334 1.00 51.45 C ATOM 340 O LEU A 20 26.133 10.503 -6.466 1.00 24.03 O ATOM 341 CB LEU A 20 23.763 12.309 -7.318 1.00 2.45 C ATOM 342 CG LEU A 20 24.111 13.788 -7.144 1.00 14.35 C ATOM 343 CD1 LEU A 20 23.812 14.560 -8.419 1.00 44.44 C ATOM 344 CD2 LEU A 20 23.347 14.381 -5.968 1.00 72.14 C ATOM 0 H LEU A 20 23.064 11.025 -9.332 1.00 53.25 H new ATOM 0 HA LEU A 20 25.577 12.117 -8.454 1.00 64.23 H new ATOM 0 HB2 LEU A 20 22.775 12.240 -7.773 1.00 2.45 H new ATOM 0 HB3 LEU A 20 23.691 11.854 -6.330 1.00 2.45 H new ATOM 0 HG LEU A 20 25.178 13.868 -6.936 1.00 14.35 H new ATOM 0 HD11 LEU A 20 24.066 15.610 -8.276 1.00 44.44 H new ATOM 0 HD12 LEU A 20 24.403 14.152 -9.239 1.00 44.44 H new ATOM 0 HD13 LEU A 20 22.752 14.472 -8.657 1.00 44.44 H new ATOM 0 HD21 LEU A 20 23.607 15.434 -5.859 1.00 72.14 H new ATOM 0 HD22 LEU A 20 22.276 14.288 -6.146 1.00 72.14 H new ATOM 0 HD23 LEU A 20 23.611 13.846 -5.056 1.00 72.14 H new ATOM 356 N THR A 21 24.779 9.121 -7.614 1.00 52.13 N ATOM 357 CA THR A 21 25.212 7.926 -6.901 1.00 14.45 C ATOM 358 C THR A 21 26.129 7.071 -7.766 1.00 71.45 C ATOM 359 O THR A 21 26.935 6.294 -7.254 1.00 45.14 O ATOM 360 CB THR A 21 24.010 7.075 -6.449 1.00 54.50 C ATOM 361 OG1 THR A 21 23.018 7.911 -5.842 1.00 50.41 O ATOM 362 CG2 THR A 21 24.446 6.001 -5.464 1.00 45.34 C ATOM 0 H THR A 21 24.073 8.952 -8.330 1.00 52.13 H new ATOM 0 HA THR A 21 25.760 8.264 -6.021 1.00 14.45 H new ATOM 0 HB THR A 21 23.587 6.589 -7.328 1.00 54.50 H new ATOM 0 HG1 THR A 21 22.245 7.988 -6.440 1.00 50.41 H new ATOM 0 HG21 THR A 21 23.580 5.413 -5.160 1.00 45.34 H new ATOM 0 HG22 THR A 21 25.179 5.348 -5.938 1.00 45.34 H new ATOM 0 HG23 THR A 21 24.892 6.471 -4.587 1.00 45.34 H new ATOM 370 N TYR A 22 26.001 7.218 -9.080 1.00 60.14 N ATOM 371 CA TYR A 22 26.818 6.457 -10.018 1.00 20.41 C ATOM 372 C TYR A 22 28.303 6.709 -9.776 1.00 21.32 C ATOM 373 O TYR A 22 29.109 5.779 -9.772 1.00 35.54 O ATOM 374 CB TYR A 22 26.455 6.824 -11.458 1.00 22.52 C ATOM 375 CG TYR A 22 27.441 6.306 -12.481 1.00 54.22 C ATOM 376 CD1 TYR A 22 27.737 4.951 -12.566 1.00 54.22 C ATOM 377 CD2 TYR A 22 28.076 7.172 -13.362 1.00 64.03 C ATOM 378 CE1 TYR A 22 28.637 4.474 -13.499 1.00 72.22 C ATOM 379 CE2 TYR A 22 28.977 6.703 -14.299 1.00 53.44 C ATOM 380 CZ TYR A 22 29.254 5.354 -14.364 1.00 32.33 C ATOM 381 OH TYR A 22 30.151 4.883 -15.295 1.00 2.22 O ATOM 0 H TYR A 22 25.339 7.857 -9.520 1.00 60.14 H new ATOM 0 HA TYR A 22 26.617 5.398 -9.859 1.00 20.41 H new ATOM 0 HB2 TYR A 22 25.465 6.428 -11.687 1.00 22.52 H new ATOM 0 HB3 TYR A 22 26.392 7.909 -11.543 1.00 22.52 H new ATOM 0 HD1 TYR A 22 27.255 4.259 -11.891 1.00 54.22 H new ATOM 0 HD2 TYR A 22 27.862 8.229 -13.314 1.00 64.03 H new ATOM 0 HE1 TYR A 22 28.856 3.418 -13.551 1.00 72.22 H new ATOM 0 HE2 TYR A 22 29.462 7.390 -14.977 1.00 53.44 H new ATOM 0 HH TYR A 22 30.494 5.631 -15.826 1.00 2.22 H new ATOM 391 N GLU A 23 28.657 7.974 -9.574 1.00 14.31 N ATOM 392 CA GLU A 23 30.045 8.350 -9.331 1.00 74.51 C ATOM 393 C GLU A 23 30.612 7.592 -8.134 1.00 73.42 C ATOM 394 O GLU A 23 29.972 7.495 -7.087 1.00 32.45 O ATOM 395 CB GLU A 23 30.154 9.857 -9.093 1.00 23.04 C ATOM 396 CG GLU A 23 31.497 10.287 -8.527 1.00 1.54 C ATOM 397 CD GLU A 23 31.926 11.656 -9.018 1.00 55.51 C ATOM 398 OE1 GLU A 23 31.673 11.967 -10.201 1.00 52.22 O ATOM 399 OE2 GLU A 23 32.513 12.417 -8.221 1.00 23.32 O ATOM 0 H GLU A 23 28.002 8.756 -9.574 1.00 14.31 H new ATOM 0 HA GLU A 23 30.626 8.086 -10.215 1.00 74.51 H new ATOM 0 HB2 GLU A 23 29.982 10.379 -10.034 1.00 23.04 H new ATOM 0 HB3 GLU A 23 29.364 10.166 -8.408 1.00 23.04 H new ATOM 0 HG2 GLU A 23 31.442 10.296 -7.438 1.00 1.54 H new ATOM 0 HG3 GLU A 23 32.255 9.553 -8.802 1.00 1.54 H new