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= -0.0235 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.016 K(o=-0.016,f=-0.86) USER MOD Single : A 21 THR OG1 : rot 88:sc= 1.28 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.428 4.892 -11.988 1.00 3.34 N ATOM 134 CA VAL A 8 7.407 5.881 -12.424 1.00 62.31 C ATOM 135 C VAL A 8 8.672 5.814 -11.575 1.00 73.11 C ATOM 136 O VAL A 8 9.665 6.479 -11.870 1.00 64.42 O ATOM 137 CB VAL A 8 6.832 7.308 -12.357 1.00 70.12 C ATOM 138 CG1 VAL A 8 7.751 8.288 -13.070 1.00 10.20 C ATOM 139 CG2 VAL A 8 5.433 7.346 -12.953 1.00 12.41 C ATOM 0 HA VAL A 8 7.655 5.646 -13.459 1.00 62.31 H new ATOM 0 HB VAL A 8 6.765 7.606 -11.311 1.00 70.12 H new ATOM 0 HG11 VAL A 8 7.328 9.291 -13.012 1.00 10.20 H new ATOM 0 HG12 VAL A 8 8.732 8.279 -12.594 1.00 10.20 H new ATOM 0 HG13 VAL A 8 7.853 7.997 -14.115 1.00 10.20 H new ATOM 0 HG21 VAL A 8 5.041 8.362 -12.898 1.00 12.41 H new ATOM 0 HG22 VAL A 8 5.473 7.029 -13.995 1.00 12.41 H new ATOM 0 HG23 VAL A 8 4.781 6.675 -12.394 1.00 12.41 H new ATOM 149 N ILE A 9 8.627 5.007 -10.520 1.00 45.13 N ATOM 150 CA ILE A 9 9.771 4.852 -9.629 1.00 55.22 C ATOM 151 C ILE A 9 11.039 4.531 -10.413 1.00 33.24 C ATOM 152 O ILE A 9 12.142 4.889 -10.001 1.00 22.33 O ATOM 153 CB ILE A 9 9.528 3.742 -8.590 1.00 14.24 C ATOM 154 CG1 ILE A 9 10.754 3.579 -7.690 1.00 24.50 C ATOM 155 CG2 ILE A 9 9.194 2.430 -9.284 1.00 3.12 C ATOM 156 CD1 ILE A 9 10.421 3.092 -6.297 1.00 4.42 C ATOM 0 H ILE A 9 7.812 4.451 -10.261 1.00 45.13 H new ATOM 0 HA ILE A 9 9.899 5.802 -9.110 1.00 55.22 H new ATOM 0 HB ILE A 9 8.680 4.026 -7.968 1.00 14.24 H new ATOM 0 HG12 ILE A 9 11.446 2.877 -8.156 1.00 24.50 H new ATOM 0 HG13 ILE A 9 11.271 4.536 -7.618 1.00 24.50 H new ATOM 0 HG21 ILE A 9 9.025 1.655 -8.536 1.00 3.12 H new ATOM 0 HG22 ILE A 9 8.294 2.556 -9.886 1.00 3.12 H new ATOM 0 HG23 ILE A 9 10.023 2.138 -9.928 1.00 3.12 H new ATOM 0 HD11 ILE A 9 11.338 3.000 -5.715 1.00 4.42 H new ATOM 0 HD12 ILE A 9 9.754 3.805 -5.812 1.00 4.42 H new ATOM 0 HD13 ILE A 9 9.931 2.120 -6.359 1.00 4.42 H new ATOM 168 N TRP A 10 10.873 3.856 -11.544 1.00 60.50 N ATOM 169 CA TRP A 10 12.005 3.487 -12.387 1.00 10.31 C ATOM 170 C TRP A 10 12.811 4.719 -12.784 1.00 62.12 C ATOM 171 O TRP A 10 14.040 4.721 -12.704 1.00 4.01 O ATOM 172 CB TRP A 10 11.518 2.755 -13.639 1.00 3.53 C ATOM 173 CG TRP A 10 11.564 1.263 -13.510 1.00 31.13 C ATOM 174 CD1 TRP A 10 10.498 0.409 -13.496 1.00 25.44 C ATOM 175 CD2 TRP A 10 12.735 0.450 -13.375 1.00 35.25 C ATOM 176 NE1 TRP A 10 10.936 -0.887 -13.360 1.00 4.31 N ATOM 177 CE2 TRP A 10 12.304 -0.888 -13.284 1.00 61.44 C ATOM 178 CE3 TRP A 10 14.104 0.722 -13.323 1.00 63.50 C ATOM 179 CZ2 TRP A 10 13.195 -1.949 -13.145 1.00 4.15 C ATOM 180 CZ3 TRP A 10 14.988 -0.332 -13.184 1.00 34.01 C ATOM 181 CH2 TRP A 10 14.531 -1.654 -13.097 1.00 12.23 C ATOM 0 H TRP A 10 9.966 3.553 -11.899 1.00 60.50 H new ATOM 0 HA TRP A 10 12.651 2.822 -11.815 1.00 10.31 H new ATOM 0 HB2 TRP A 10 10.495 3.062 -13.856 1.00 3.53 H new ATOM 0 HB3 TRP A 10 12.129 3.058 -14.489 1.00 3.53 H new ATOM 0 HD1 TRP A 10 9.464 0.708 -13.579 1.00 25.44 H new ATOM 0 HE1 TRP A 10 10.339 -1.714 -13.322 1.00 4.31 H new ATOM 0 HE3 TRP A 10 14.466 1.737 -13.390 1.00 63.50 H new ATOM 0 HZ2 TRP A 10 12.845 -2.968 -13.077 1.00 4.15 H new ATOM 0 HZ3 TRP A 10 16.049 -0.133 -13.142 1.00 34.01 H new ATOM 0 HH2 TRP A 10 15.247 -2.456 -12.990 1.00 12.23 H new ATOM 192 N LEU A 11 12.113 5.765 -13.213 1.00 21.35 N ATOM 193 CA LEU A 11 12.765 7.004 -13.622 1.00 71.23 C ATOM 194 C LEU A 11 13.209 7.813 -12.408 1.00 31.01 C ATOM 195 O LEU A 11 14.205 8.534 -12.460 1.00 45.13 O ATOM 196 CB LEU A 11 11.819 7.839 -14.488 1.00 22.34 C ATOM 197 CG LEU A 11 11.200 7.123 -15.688 1.00 61.54 C ATOM 198 CD1 LEU A 11 10.108 7.976 -16.314 1.00 51.10 C ATOM 199 CD2 LEU A 11 12.269 6.784 -16.717 1.00 23.53 C ATOM 0 H LEU A 11 11.096 5.780 -13.287 1.00 21.35 H new ATOM 0 HA LEU A 11 13.649 6.745 -14.205 1.00 71.23 H new ATOM 0 HB2 LEU A 11 11.012 8.210 -13.856 1.00 22.34 H new ATOM 0 HB3 LEU A 11 12.365 8.710 -14.852 1.00 22.34 H new ATOM 0 HG LEU A 11 10.751 6.193 -15.339 1.00 61.54 H new ATOM 0 HD11 LEU A 11 9.679 7.450 -17.167 1.00 51.10 H new ATOM 0 HD12 LEU A 11 9.329 8.168 -15.577 1.00 51.10 H new ATOM 0 HD13 LEU A 11 10.532 8.923 -16.648 1.00 51.10 H new ATOM 0 HD21 LEU A 11 11.810 6.275 -17.564 1.00 23.53 H new ATOM 0 HD22 LEU A 11 12.747 7.701 -17.061 1.00 23.53 H new ATOM 0 HD23 LEU A 11 13.017 6.133 -16.264 1.00 23.53 H new ATOM 211 N TYR A 12 12.464 7.687 -11.315 1.00 64.42 N ATOM 212 CA TYR A 12 12.781 8.406 -10.087 1.00 40.22 C ATOM 213 C TYR A 12 13.924 7.729 -9.338 1.00 63.40 C ATOM 214 O TYR A 12 14.438 8.261 -8.354 1.00 64.33 O ATOM 215 CB TYR A 12 11.546 8.491 -9.188 1.00 65.20 C ATOM 216 CG TYR A 12 10.393 9.242 -9.813 1.00 12.44 C ATOM 217 CD1 TYR A 12 10.617 10.331 -10.647 1.00 31.34 C ATOM 218 CD2 TYR A 12 9.078 8.863 -9.569 1.00 42.33 C ATOM 219 CE1 TYR A 12 9.566 11.021 -11.219 1.00 33.34 C ATOM 220 CE2 TYR A 12 8.021 9.547 -10.138 1.00 72.53 C ATOM 221 CZ TYR A 12 8.270 10.625 -10.962 1.00 33.33 C ATOM 222 OH TYR A 12 7.220 11.309 -11.531 1.00 32.52 O ATOM 0 H TYR A 12 11.637 7.094 -11.255 1.00 64.42 H new ATOM 0 HA TYR A 12 13.096 9.414 -10.357 1.00 40.22 H new ATOM 0 HB2 TYR A 12 11.219 7.482 -8.938 1.00 65.20 H new ATOM 0 HB3 TYR A 12 11.821 8.978 -8.252 1.00 65.20 H new ATOM 0 HD1 TYR A 12 11.630 10.643 -10.851 1.00 31.34 H new ATOM 0 HD2 TYR A 12 8.879 8.020 -8.924 1.00 42.33 H new ATOM 0 HE1 TYR A 12 9.758 11.866 -11.864 1.00 33.34 H new ATOM 0 HE2 TYR A 12 7.005 9.239 -9.939 1.00 72.53 H new ATOM 0 HH TYR A 12 6.374 10.902 -11.250 1.00 32.52 H new ATOM 232 N SER A 13 14.317 6.551 -9.812 1.00 24.42 N ATOM 233 CA SER A 13 15.398 5.797 -9.186 1.00 73.02 C ATOM 234 C SER A 13 16.434 5.371 -10.222 1.00 11.31 C ATOM 235 O SER A 13 17.146 4.386 -10.034 1.00 65.33 O ATOM 236 CB SER A 13 14.841 4.565 -8.470 1.00 15.54 C ATOM 237 OG SER A 13 15.384 4.444 -7.166 1.00 51.35 O ATOM 0 H SER A 13 13.904 6.098 -10.627 1.00 24.42 H new ATOM 0 HA SER A 13 15.884 6.444 -8.456 1.00 73.02 H new ATOM 0 HB2 SER A 13 13.755 4.635 -8.410 1.00 15.54 H new ATOM 0 HB3 SER A 13 15.071 3.670 -9.048 1.00 15.54 H new ATOM 0 HG SER A 13 15.011 3.650 -6.729 1.00 51.35 H new ATOM 243 N ALA A 14 16.511 6.122 -11.316 1.00 11.23 N ATOM 244 CA ALA A 14 17.460 5.825 -12.381 1.00 44.10 C ATOM 245 C ALA A 14 18.486 6.944 -12.530 1.00 73.14 C ATOM 246 O ALA A 14 19.665 6.690 -12.776 1.00 61.05 O ATOM 247 CB ALA A 14 16.726 5.600 -13.695 1.00 4.43 C ATOM 0 H ALA A 14 15.927 6.941 -11.487 1.00 11.23 H new ATOM 0 HA ALA A 14 17.993 4.912 -12.115 1.00 44.10 H new ATOM 0 HB1 ALA A 14 17.448 5.379 -14.482 1.00 4.43 H new ATOM 0 HB2 ALA A 14 16.038 4.762 -13.588 1.00 4.43 H new ATOM 0 HB3 ALA A 14 16.166 6.498 -13.958 1.00 4.43 H new ATOM 253 N PHE A 15 18.029 8.183 -12.381 1.00 32.31 N ATOM 254 CA PHE A 15 18.907 9.341 -12.501 1.00 14.00 C ATOM 255 C PHE A 15 19.669 9.583 -11.201 1.00 74.03 C ATOM 256 O PHE A 15 20.467 10.515 -11.102 1.00 13.14 O ATOM 257 CB PHE A 15 18.096 10.586 -12.870 1.00 23.55 C ATOM 258 CG PHE A 15 18.615 11.300 -14.085 1.00 15.02 C ATOM 259 CD1 PHE A 15 19.587 12.280 -13.967 1.00 12.04 C ATOM 260 CD2 PHE A 15 18.129 10.992 -15.345 1.00 71.04 C ATOM 261 CE1 PHE A 15 20.066 12.939 -15.083 1.00 2.20 C ATOM 262 CE2 PHE A 15 18.605 11.647 -16.465 1.00 53.43 C ATOM 263 CZ PHE A 15 19.574 12.623 -16.334 1.00 14.02 C ATOM 0 H PHE A 15 17.056 8.411 -12.177 1.00 32.31 H new ATOM 0 HA PHE A 15 19.629 9.138 -13.292 1.00 14.00 H new ATOM 0 HB2 PHE A 15 17.060 10.297 -13.043 1.00 23.55 H new ATOM 0 HB3 PHE A 15 18.098 11.275 -12.025 1.00 23.55 H new ATOM 0 HD1 PHE A 15 19.975 12.532 -12.991 1.00 12.04 H new ATOM 0 HD2 PHE A 15 17.370 10.232 -15.453 1.00 71.04 H new ATOM 0 HE1 PHE A 15 20.824 13.701 -14.977 1.00 2.20 H new ATOM 0 HE2 PHE A 15 18.220 11.396 -17.442 1.00 53.43 H new ATOM 0 HZ PHE A 15 19.946 13.138 -17.208 1.00 14.02 H new ATOM 273 N ARG A 16 19.416 8.737 -10.208 1.00 12.21 N ATOM 274 CA ARG A 16 20.076 8.859 -8.914 1.00 11.43 C ATOM 275 C ARG A 16 21.004 7.675 -8.663 1.00 21.42 C ATOM 276 O ARG A 16 22.126 7.842 -8.186 1.00 72.32 O ATOM 277 CB ARG A 16 19.037 8.953 -7.794 1.00 43.44 C ATOM 278 CG ARG A 16 19.281 10.105 -6.833 1.00 32.02 C ATOM 279 CD ARG A 16 18.062 10.371 -5.962 1.00 65.04 C ATOM 280 NE ARG A 16 16.890 10.728 -6.757 1.00 31.35 N ATOM 281 CZ ARG A 16 15.747 11.152 -6.229 1.00 73.05 C ATOM 282 NH1 ARG A 16 15.623 11.272 -4.915 1.00 3.31 N ATOM 283 NH2 ARG A 16 14.724 11.457 -7.018 1.00 42.50 N ATOM 0 H ARG A 16 18.759 7.960 -10.275 1.00 12.21 H new ATOM 0 HA ARG A 16 20.673 9.771 -8.924 1.00 11.43 H new ATOM 0 HB2 ARG A 16 18.047 9.063 -8.236 1.00 43.44 H new ATOM 0 HB3 ARG A 16 19.033 8.018 -7.234 1.00 43.44 H new ATOM 0 HG2 ARG A 16 20.139 9.877 -6.200 1.00 32.02 H new ATOM 0 HG3 ARG A 16 19.530 11.004 -7.397 1.00 32.02 H new ATOM 0 HD2 ARG A 16 17.841 9.485 -5.367 1.00 65.04 H new ATOM 0 HD3 ARG A 16 18.285 11.177 -5.262 1.00 65.04 H new ATOM 0 HE ARG A 16 16.952 10.647 -7.772 1.00 31.35 H new ATOM 0 HH11 ARG A 16 16.407 11.039 -4.305 1.00 3.31 H new ATOM 0 HH12 ARG A 16 14.744 11.598 -4.513 1.00 3.31 H new ATOM 0 HH21 ARG A 16 14.815 11.366 -8.030 1.00 42.50 H new ATOM 0 HH22 ARG A 16 13.847 11.782 -6.612 1.00 42.50 H new ATOM 297 N GLY A 17 20.527 6.476 -8.987 1.00 1.40 N ATOM 298 CA GLY A 17 21.326 5.281 -8.789 1.00 3.40 C ATOM 299 C GLY A 17 22.167 4.939 -10.003 1.00 23.34 C ATOM 300 O GLY A 17 22.672 3.822 -10.122 1.00 52.23 O ATOM 0 H GLY A 17 19.601 6.312 -9.383 1.00 1.40 H new ATOM 0 HA2 GLY A 17 21.978 5.422 -7.927 1.00 3.40 H new ATOM 0 HA3 GLY A 17 20.669 4.442 -8.558 1.00 3.40 H new ATOM 304 N VAL A 18 22.318 5.901 -10.907 1.00 50.12 N ATOM 305 CA VAL A 18 23.103 5.696 -12.118 1.00 62.34 C ATOM 306 C VAL A 18 23.836 6.970 -12.521 1.00 1.40 C ATOM 307 O VAL A 18 24.399 7.056 -13.612 1.00 75.43 O ATOM 308 CB VAL A 18 22.217 5.234 -13.290 1.00 53.35 C ATOM 309 CG1 VAL A 18 23.069 4.652 -14.408 1.00 11.31 C ATOM 310 CG2 VAL A 18 21.186 4.223 -12.812 1.00 62.44 C ATOM 0 H VAL A 18 21.907 6.831 -10.824 1.00 50.12 H new ATOM 0 HA VAL A 18 23.832 4.917 -11.894 1.00 62.34 H new ATOM 0 HB VAL A 18 21.687 6.101 -13.685 1.00 53.35 H new ATOM 0 HG11 VAL A 18 22.425 4.331 -15.227 1.00 11.31 H new ATOM 0 HG12 VAL A 18 23.764 5.411 -14.768 1.00 11.31 H new ATOM 0 HG13 VAL A 18 23.629 3.797 -14.031 1.00 11.31 H new ATOM 0 HG21 VAL A 18 20.569 3.907 -13.653 1.00 62.44 H new ATOM 0 HG22 VAL A 18 21.695 3.356 -12.390 1.00 62.44 H new ATOM 0 HG23 VAL A 18 20.555 4.680 -12.050 1.00 62.44 H new ATOM 320 N GLN A 19 23.826 7.958 -11.632 1.00 14.40 N ATOM 321 CA GLN A 19 24.490 9.229 -11.895 1.00 53.44 C ATOM 322 C GLN A 19 25.280 9.694 -10.676 1.00 71.43 C ATOM 323 O GLN A 19 26.507 9.590 -10.642 1.00 72.02 O ATOM 324 CB GLN A 19 23.463 10.293 -12.288 1.00 44.52 C ATOM 325 CG GLN A 19 22.743 9.992 -13.592 1.00 74.51 C ATOM 326 CD GLN A 19 23.457 10.565 -14.800 1.00 55.40 C ATOM 327 OE1 GLN A 19 24.641 10.896 -14.736 1.00 50.14 O ATOM 328 NE2 GLN A 19 22.738 10.687 -15.910 1.00 62.32 N ATOM 0 H GLN A 19 23.365 7.903 -10.724 1.00 14.40 H new ATOM 0 HA GLN A 19 25.186 9.082 -12.721 1.00 53.44 H new ATOM 0 HB2 GLN A 19 22.727 10.388 -11.490 1.00 44.52 H new ATOM 0 HB3 GLN A 19 23.965 11.256 -12.374 1.00 44.52 H new ATOM 0 HG2 GLN A 19 22.648 8.912 -13.709 1.00 74.51 H new ATOM 0 HG3 GLN A 19 21.732 10.398 -13.546 1.00 74.51 H new ATOM 0 HE21 GLN A 19 21.759 10.400 -15.918 1.00 62.32 H new ATOM 0 HE22 GLN A 19 23.165 11.068 -16.755 1.00 62.32 H new ATOM 337 N LEU A 20 24.570 10.206 -9.677 1.00 73.04 N ATOM 338 CA LEU A 20 25.205 10.687 -8.455 1.00 73.12 C ATOM 339 C LEU A 20 25.699 9.522 -7.603 1.00 52.05 C ATOM 340 O LEU A 20 26.534 9.698 -6.715 1.00 71.45 O ATOM 341 CB LEU A 20 24.225 11.542 -7.650 1.00 54.34 C ATOM 342 CG LEU A 20 24.527 13.040 -7.599 1.00 12.41 C ATOM 343 CD1 LEU A 20 23.398 13.789 -6.908 1.00 54.35 C ATOM 344 CD2 LEU A 20 25.849 13.294 -6.890 1.00 21.43 C ATOM 0 H LEU A 20 23.554 10.299 -9.689 1.00 73.04 H new ATOM 0 HA LEU A 20 26.063 11.297 -8.737 1.00 73.12 H new ATOM 0 HB2 LEU A 20 23.228 11.407 -8.068 1.00 54.34 H new ATOM 0 HB3 LEU A 20 24.197 11.162 -6.629 1.00 54.34 H new ATOM 0 HG LEU A 20 24.609 13.409 -8.621 1.00 12.41 H new ATOM 0 HD11 LEU A 20 23.631 14.854 -6.881 1.00 54.35 H new ATOM 0 HD12 LEU A 20 22.469 13.634 -7.457 1.00 54.35 H new ATOM 0 HD13 LEU A 20 23.284 13.417 -5.890 1.00 54.35 H new ATOM 0 HD21 LEU A 20 26.048 14.365 -6.863 1.00 21.43 H new ATOM 0 HD22 LEU A 20 25.795 12.909 -5.872 1.00 21.43 H new ATOM 0 HD23 LEU A 20 26.652 12.789 -7.427 1.00 21.43 H new ATOM 356 N THR A 21 25.179 8.330 -7.881 1.00 11.30 N ATOM 357 CA THR A 21 25.567 7.136 -7.142 1.00 24.04 C ATOM 358 C THR A 21 26.435 6.218 -7.996 1.00 11.43 C ATOM 359 O THR A 21 27.207 5.415 -7.473 1.00 22.40 O ATOM 360 CB THR A 21 24.335 6.351 -6.654 1.00 51.13 C ATOM 361 OG1 THR A 21 23.411 7.238 -6.015 1.00 15.42 O ATOM 362 CG2 THR A 21 24.742 5.251 -5.686 1.00 60.20 C ATOM 0 H THR A 21 24.488 8.167 -8.613 1.00 11.30 H new ATOM 0 HA THR A 21 26.140 7.472 -6.278 1.00 24.04 H new ATOM 0 HB THR A 21 23.858 5.892 -7.520 1.00 51.13 H new ATOM 0 HG1 THR A 21 22.806 7.618 -6.685 1.00 15.42 H new ATOM 0 HG21 THR A 21 23.855 4.711 -5.355 1.00 60.20 H new ATOM 0 HG22 THR A 21 25.422 4.561 -6.185 1.00 60.20 H new ATOM 0 HG23 THR A 21 25.241 5.692 -4.823 1.00 60.20 H new ATOM 370 N TYR A 22 26.303 6.344 -9.312 1.00 22.15 N ATOM 371 CA TYR A 22 27.074 5.524 -10.238 1.00 44.14 C ATOM 372 C TYR A 22 28.571 5.755 -10.054 1.00 42.14 C ATOM 373 O TYR A 22 29.378 4.847 -10.249 1.00 23.01 O ATOM 374 CB TYR A 22 26.673 5.834 -11.682 1.00 31.25 C ATOM 375 CG TYR A 22 27.614 5.250 -12.711 1.00 21.44 C ATOM 376 CD1 TYR A 22 27.860 3.883 -12.759 1.00 74.22 C ATOM 377 CD2 TYR A 22 28.259 6.064 -13.633 1.00 75.04 C ATOM 378 CE1 TYR A 22 28.719 3.344 -13.697 1.00 42.41 C ATOM 379 CE2 TYR A 22 29.119 5.534 -14.576 1.00 15.23 C ATOM 380 CZ TYR A 22 29.346 4.174 -14.603 1.00 52.15 C ATOM 381 OH TYR A 22 30.203 3.643 -15.540 1.00 31.43 O ATOM 0 H TYR A 22 25.670 7.006 -9.761 1.00 22.15 H new ATOM 0 HA TYR A 22 26.857 4.478 -10.024 1.00 44.14 H new ATOM 0 HB2 TYR A 22 25.669 5.450 -11.861 1.00 31.25 H new ATOM 0 HB3 TYR A 22 26.630 6.915 -11.814 1.00 31.25 H new ATOM 0 HD1 TYR A 22 27.371 3.231 -12.051 1.00 74.22 H new ATOM 0 HD2 TYR A 22 28.085 7.130 -13.613 1.00 75.04 H new ATOM 0 HE1 TYR A 22 28.899 2.279 -13.721 1.00 42.41 H new ATOM 0 HE2 TYR A 22 29.610 6.181 -15.288 1.00 15.23 H new ATOM 0 HH TYR A 22 30.560 4.362 -16.102 1.00 31.43 H new ATOM 391 N GLU A 23 28.933 6.978 -9.677 1.00 73.54 N ATOM 392 CA GLU A 23 30.332 7.329 -9.467 1.00 23.30 C ATOM 393 C GLU A 23 31.018 6.311 -8.559 1.00 51.35 C ATOM 394 O GLU A 23 30.437 5.847 -7.578 1.00 73.12 O ATOM 395 CB GLU A 23 30.444 8.728 -8.859 1.00 1.15 C ATOM 396 CG GLU A 23 30.293 8.748 -7.347 1.00 4.43 C ATOM 397 CD GLU A 23 30.078 10.146 -6.801 1.00 2.55 C ATOM 398 OE1 GLU A 23 29.186 10.853 -7.315 1.00 43.15 O ATOM 399 OE2 GLU A 23 30.801 10.534 -5.859 1.00 41.11 O ATOM 0 H GLU A 23 28.277 7.741 -9.511 1.00 73.54 H new ATOM 0 HA GLU A 23 30.832 7.321 -10.436 1.00 23.30 H new ATOM 0 HB2 GLU A 23 31.411 9.154 -9.125 1.00 1.15 H new ATOM 0 HB3 GLU A 23 29.681 9.369 -9.301 1.00 1.15 H new ATOM 0 HG2 GLU A 23 29.451 8.117 -7.061 1.00 4.43 H new ATOM 0 HG3 GLU A 23 31.184 8.317 -6.891 1.00 4.43 H new