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= -0.0092 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.331 K(o=-0.33,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 73:sc= 1.26 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.507 4.166 -12.449 1.00 14.53 N ATOM 134 CA VAL A 8 7.550 5.142 -12.741 1.00 25.51 C ATOM 135 C VAL A 8 8.715 5.008 -11.766 1.00 42.33 C ATOM 136 O VAL A 8 9.751 5.654 -11.929 1.00 52.22 O ATOM 137 CB VAL A 8 7.007 6.581 -12.680 1.00 14.31 C ATOM 138 CG1 VAL A 8 8.021 7.560 -13.251 1.00 41.11 C ATOM 139 CG2 VAL A 8 5.681 6.682 -13.420 1.00 64.52 C ATOM 0 HA VAL A 8 7.900 4.938 -13.753 1.00 25.51 H new ATOM 0 HB VAL A 8 6.835 6.841 -11.636 1.00 14.31 H new ATOM 0 HG11 VAL A 8 7.619 8.572 -13.199 1.00 41.11 H new ATOM 0 HG12 VAL A 8 8.944 7.506 -12.673 1.00 41.11 H new ATOM 0 HG13 VAL A 8 8.228 7.305 -14.290 1.00 41.11 H new ATOM 0 HG21 VAL A 8 5.312 7.706 -13.367 1.00 64.52 H new ATOM 0 HG22 VAL A 8 5.824 6.402 -14.464 1.00 64.52 H new ATOM 0 HG23 VAL A 8 4.956 6.010 -12.960 1.00 64.52 H new ATOM 149 N ILE A 9 8.539 4.166 -10.754 1.00 12.22 N ATOM 150 CA ILE A 9 9.576 3.947 -9.754 1.00 22.14 C ATOM 151 C ILE A 9 10.912 3.618 -10.411 1.00 24.45 C ATOM 152 O ILE A 9 11.974 3.928 -9.871 1.00 1.34 O ATOM 153 CB ILE A 9 9.197 2.808 -8.789 1.00 74.21 C ATOM 154 CG1 ILE A 9 10.185 2.747 -7.623 1.00 64.30 C ATOM 155 CG2 ILE A 9 9.158 1.479 -9.528 1.00 62.43 C ATOM 156 CD1 ILE A 9 9.553 2.320 -6.317 1.00 24.03 C ATOM 0 H ILE A 9 7.688 3.624 -10.605 1.00 12.22 H new ATOM 0 HA ILE A 9 9.670 4.874 -9.189 1.00 22.14 H new ATOM 0 HB ILE A 9 8.203 3.008 -8.388 1.00 74.21 H new ATOM 0 HG12 ILE A 9 10.987 2.053 -7.873 1.00 64.30 H new ATOM 0 HG13 ILE A 9 10.642 3.728 -7.493 1.00 64.30 H new ATOM 0 HG21 ILE A 9 8.889 0.684 -8.833 1.00 62.43 H new ATOM 0 HG22 ILE A 9 8.418 1.528 -10.327 1.00 62.43 H new ATOM 0 HG23 ILE A 9 10.139 1.271 -9.955 1.00 62.43 H new ATOM 0 HD11 ILE A 9 10.312 2.299 -5.535 1.00 24.03 H new ATOM 0 HD12 ILE A 9 8.770 3.027 -6.043 1.00 24.03 H new ATOM 0 HD13 ILE A 9 9.121 1.326 -6.430 1.00 24.03 H new ATOM 168 N TRP A 10 10.852 2.989 -11.579 1.00 33.03 N ATOM 169 CA TRP A 10 12.058 2.619 -12.311 1.00 13.10 C ATOM 170 C TRP A 10 12.926 3.842 -12.583 1.00 52.45 C ATOM 171 O TRP A 10 14.142 3.809 -12.391 1.00 31.54 O ATOM 172 CB TRP A 10 11.689 1.936 -13.629 1.00 24.20 C ATOM 173 CG TRP A 10 11.691 0.440 -13.543 1.00 70.51 C ATOM 174 CD1 TRP A 10 10.613 -0.390 -13.666 1.00 13.41 C ATOM 175 CD2 TRP A 10 12.825 -0.404 -13.314 1.00 35.53 C ATOM 176 NE1 TRP A 10 11.008 -1.698 -13.527 1.00 33.33 N ATOM 177 CE2 TRP A 10 12.360 -1.734 -13.311 1.00 31.33 C ATOM 178 CE3 TRP A 10 14.187 -0.167 -13.113 1.00 12.42 C ATOM 179 CZ2 TRP A 10 13.210 -2.819 -13.113 1.00 61.03 C ATOM 180 CZ3 TRP A 10 15.029 -1.244 -12.917 1.00 23.34 C ATOM 181 CH2 TRP A 10 14.539 -2.557 -12.919 1.00 1.02 C ATOM 0 H TRP A 10 9.981 2.724 -12.040 1.00 33.03 H new ATOM 0 HA TRP A 10 12.628 1.922 -11.696 1.00 13.10 H new ATOM 0 HB2 TRP A 10 10.701 2.274 -13.941 1.00 24.20 H new ATOM 0 HB3 TRP A 10 12.391 2.249 -14.402 1.00 24.20 H new ATOM 0 HD1 TRP A 10 9.599 -0.065 -13.846 1.00 13.41 H new ATOM 0 HE1 TRP A 10 10.394 -2.511 -13.577 1.00 33.33 H new ATOM 0 HE3 TRP A 10 14.575 0.841 -13.111 1.00 12.42 H new ATOM 0 HZ2 TRP A 10 12.834 -3.831 -13.113 1.00 61.03 H new ATOM 0 HZ3 TRP A 10 16.083 -1.071 -12.759 1.00 23.34 H new ATOM 0 HH2 TRP A 10 15.224 -3.378 -12.764 1.00 1.02 H new ATOM 192 N LEU A 11 12.295 4.922 -13.032 1.00 61.14 N ATOM 193 CA LEU A 11 13.011 6.157 -13.331 1.00 51.43 C ATOM 194 C LEU A 11 13.345 6.917 -12.051 1.00 72.41 C ATOM 195 O LEU A 11 14.350 7.624 -11.981 1.00 50.12 O ATOM 196 CB LEU A 11 12.176 7.042 -14.259 1.00 63.12 C ATOM 197 CG LEU A 11 11.953 6.507 -15.674 1.00 51.33 C ATOM 198 CD1 LEU A 11 10.469 6.479 -16.006 1.00 61.31 C ATOM 199 CD2 LEU A 11 12.712 7.350 -16.689 1.00 1.02 C ATOM 0 H LEU A 11 11.289 4.967 -13.197 1.00 61.14 H new ATOM 0 HA LEU A 11 13.944 5.895 -13.830 1.00 51.43 H new ATOM 0 HB2 LEU A 11 11.203 7.204 -13.796 1.00 63.12 H new ATOM 0 HB3 LEU A 11 12.660 8.016 -14.332 1.00 63.12 H new ATOM 0 HG LEU A 11 12.335 5.487 -15.720 1.00 51.33 H new ATOM 0 HD11 LEU A 11 10.329 6.096 -17.017 1.00 61.31 H new ATOM 0 HD12 LEU A 11 9.950 5.833 -15.298 1.00 61.31 H new ATOM 0 HD13 LEU A 11 10.063 7.488 -15.942 1.00 61.31 H new ATOM 0 HD21 LEU A 11 12.542 6.955 -17.690 1.00 1.02 H new ATOM 0 HD22 LEU A 11 12.361 8.381 -16.641 1.00 1.02 H new ATOM 0 HD23 LEU A 11 13.778 7.319 -16.463 1.00 1.02 H new ATOM 211 N TYR A 12 12.497 6.763 -11.040 1.00 52.03 N ATOM 212 CA TYR A 12 12.702 7.434 -9.762 1.00 54.12 C ATOM 213 C TYR A 12 13.750 6.706 -8.926 1.00 73.22 C ATOM 214 O TYR A 12 14.186 7.202 -7.887 1.00 73.24 O ATOM 215 CB TYR A 12 11.384 7.517 -8.989 1.00 43.31 C ATOM 216 CG TYR A 12 10.317 8.321 -9.697 1.00 34.51 C ATOM 217 CD1 TYR A 12 10.648 9.433 -10.461 1.00 32.22 C ATOM 218 CD2 TYR A 12 8.976 7.966 -9.602 1.00 43.34 C ATOM 219 CE1 TYR A 12 9.675 10.170 -11.108 1.00 64.23 C ATOM 220 CE2 TYR A 12 7.997 8.697 -10.248 1.00 22.32 C ATOM 221 CZ TYR A 12 8.352 9.798 -10.999 1.00 73.21 C ATOM 222 OH TYR A 12 7.380 10.529 -11.644 1.00 22.42 O ATOM 0 H TYR A 12 11.661 6.180 -11.081 1.00 52.03 H new ATOM 0 HA TYR A 12 13.062 8.443 -9.964 1.00 54.12 H new ATOM 0 HB2 TYR A 12 11.011 6.508 -8.814 1.00 43.31 H new ATOM 0 HB3 TYR A 12 11.573 7.961 -8.012 1.00 43.31 H new ATOM 0 HD1 TYR A 12 11.684 9.726 -10.551 1.00 32.22 H new ATOM 0 HD2 TYR A 12 8.695 7.105 -9.014 1.00 43.34 H new ATOM 0 HE1 TYR A 12 9.949 11.033 -11.696 1.00 64.23 H new ATOM 0 HE2 TYR A 12 6.960 8.408 -10.165 1.00 22.32 H new ATOM 0 HH TYR A 12 6.501 10.134 -11.466 1.00 22.42 H new ATOM 232 N SER A 13 14.150 5.526 -9.388 1.00 60.44 N ATOM 233 CA SER A 13 15.145 4.726 -8.683 1.00 33.10 C ATOM 234 C SER A 13 16.405 4.560 -9.526 1.00 24.11 C ATOM 235 O SER A 13 17.475 4.244 -9.007 1.00 23.25 O ATOM 236 CB SER A 13 14.569 3.353 -8.330 1.00 1.10 C ATOM 237 OG SER A 13 15.236 2.793 -7.212 1.00 73.30 O ATOM 0 H SER A 13 13.800 5.102 -10.248 1.00 60.44 H new ATOM 0 HA SER A 13 15.410 5.248 -7.764 1.00 33.10 H new ATOM 0 HB2 SER A 13 13.505 3.446 -8.114 1.00 1.10 H new ATOM 0 HB3 SER A 13 14.663 2.685 -9.186 1.00 1.10 H new ATOM 0 HG SER A 13 14.849 1.917 -7.005 1.00 73.30 H new ATOM 243 N ALA A 14 16.270 4.776 -10.830 1.00 61.43 N ATOM 244 CA ALA A 14 17.397 4.652 -11.746 1.00 5.20 C ATOM 245 C ALA A 14 18.188 5.954 -11.822 1.00 22.13 C ATOM 246 O ALA A 14 19.355 5.961 -12.216 1.00 55.40 O ATOM 247 CB ALA A 14 16.912 4.246 -13.130 1.00 14.35 C ATOM 0 H ALA A 14 15.391 5.038 -11.276 1.00 61.43 H new ATOM 0 HA ALA A 14 18.060 3.876 -11.364 1.00 5.20 H new ATOM 0 HB1 ALA A 14 17.765 4.157 -13.803 1.00 14.35 H new ATOM 0 HB2 ALA A 14 16.397 3.287 -13.068 1.00 14.35 H new ATOM 0 HB3 ALA A 14 16.226 5.002 -13.511 1.00 14.35 H new ATOM 253 N PHE A 15 17.546 7.054 -11.442 1.00 61.23 N ATOM 254 CA PHE A 15 18.189 8.362 -11.469 1.00 4.21 C ATOM 255 C PHE A 15 18.951 8.620 -10.172 1.00 43.23 C ATOM 256 O PHE A 15 19.474 9.713 -9.954 1.00 14.42 O ATOM 257 CB PHE A 15 17.148 9.462 -11.689 1.00 62.53 C ATOM 258 CG PHE A 15 17.409 10.298 -12.909 1.00 51.31 C ATOM 259 CD1 PHE A 15 17.001 9.867 -14.161 1.00 50.51 C ATOM 260 CD2 PHE A 15 18.063 11.515 -12.804 1.00 15.54 C ATOM 261 CE1 PHE A 15 17.239 10.635 -15.286 1.00 10.24 C ATOM 262 CE2 PHE A 15 18.303 12.288 -13.924 1.00 71.44 C ATOM 263 CZ PHE A 15 17.892 11.846 -15.167 1.00 52.40 C ATOM 0 H PHE A 15 16.581 7.065 -11.112 1.00 61.23 H new ATOM 0 HA PHE A 15 18.899 8.373 -12.296 1.00 4.21 H new ATOM 0 HB2 PHE A 15 16.162 9.006 -11.775 1.00 62.53 H new ATOM 0 HB3 PHE A 15 17.125 10.110 -10.813 1.00 62.53 H new ATOM 0 HD1 PHE A 15 16.491 8.920 -14.259 1.00 50.51 H new ATOM 0 HD2 PHE A 15 18.389 11.864 -11.835 1.00 15.54 H new ATOM 0 HE1 PHE A 15 16.915 10.288 -16.256 1.00 10.24 H new ATOM 0 HE2 PHE A 15 18.811 13.236 -13.828 1.00 71.44 H new ATOM 0 HZ PHE A 15 18.081 12.447 -16.044 1.00 52.40 H new ATOM 273 N ARG A 16 19.009 7.606 -9.315 1.00 65.04 N ATOM 274 CA ARG A 16 19.705 7.723 -8.040 1.00 23.34 C ATOM 275 C ARG A 16 20.879 6.750 -7.970 1.00 3.43 C ATOM 276 O ARG A 16 21.979 7.118 -7.559 1.00 63.21 O ATOM 277 CB ARG A 16 18.741 7.458 -6.882 1.00 53.12 C ATOM 278 CG ARG A 16 18.811 8.502 -5.780 1.00 1.22 C ATOM 279 CD ARG A 16 17.702 8.309 -4.758 1.00 14.10 C ATOM 280 NE ARG A 16 16.384 8.594 -5.320 1.00 2.51 N ATOM 281 CZ ARG A 16 15.293 8.768 -4.583 1.00 33.10 C ATOM 282 NH1 ARG A 16 15.361 8.686 -3.261 1.00 62.24 N ATOM 283 NH2 ARG A 16 14.130 9.024 -5.168 1.00 14.51 N ATOM 0 H ARG A 16 18.582 6.694 -9.481 1.00 65.04 H new ATOM 0 HA ARG A 16 20.091 8.739 -7.958 1.00 23.34 H new ATOM 0 HB2 ARG A 16 17.723 7.419 -7.270 1.00 53.12 H new ATOM 0 HB3 ARG A 16 18.958 6.478 -6.457 1.00 53.12 H new ATOM 0 HG2 ARG A 16 19.779 8.444 -5.283 1.00 1.22 H new ATOM 0 HG3 ARG A 16 18.736 9.498 -6.216 1.00 1.22 H new ATOM 0 HD2 ARG A 16 17.724 7.284 -4.388 1.00 14.10 H new ATOM 0 HD3 ARG A 16 17.880 8.961 -3.903 1.00 14.10 H new ATOM 0 HE ARG A 16 16.297 8.663 -6.334 1.00 2.51 H new ATOM 0 HH11 ARG A 16 16.253 8.489 -2.807 1.00 62.24 H new ATOM 0 HH12 ARG A 16 14.521 8.820 -2.698 1.00 62.24 H new ATOM 0 HH21 ARG A 16 14.073 9.087 -6.184 1.00 14.51 H new ATOM 0 HH22 ARG A 16 13.293 9.157 -4.601 1.00 14.51 H new ATOM 297 N GLY A 17 20.636 5.507 -8.374 1.00 4.04 N ATOM 298 CA GLY A 17 21.682 4.501 -8.348 1.00 42.23 C ATOM 299 C GLY A 17 22.465 4.446 -9.645 1.00 3.20 C ATOM 300 O GLY A 17 23.177 3.477 -9.908 1.00 62.02 O ATOM 0 H GLY A 17 19.734 5.179 -8.719 1.00 4.04 H new ATOM 0 HA2 GLY A 17 22.364 4.711 -7.524 1.00 42.23 H new ATOM 0 HA3 GLY A 17 21.238 3.525 -8.153 1.00 42.23 H new ATOM 304 N VAL A 18 22.333 5.489 -10.459 1.00 22.20 N ATOM 305 CA VAL A 18 23.034 5.555 -11.736 1.00 13.20 C ATOM 306 C VAL A 18 23.456 6.984 -12.057 1.00 50.44 C ATOM 307 O VAL A 18 23.871 7.282 -13.177 1.00 73.12 O ATOM 308 CB VAL A 18 22.159 5.019 -12.885 1.00 13.53 C ATOM 309 CG1 VAL A 18 23.010 4.715 -14.108 1.00 3.52 C ATOM 310 CG2 VAL A 18 21.392 3.784 -12.438 1.00 70.22 C ATOM 0 H VAL A 18 21.747 6.299 -10.257 1.00 22.20 H new ATOM 0 HA VAL A 18 23.922 4.929 -11.643 1.00 13.20 H new ATOM 0 HB VAL A 18 21.437 5.788 -13.158 1.00 13.53 H new ATOM 0 HG11 VAL A 18 22.374 4.337 -14.909 1.00 3.52 H new ATOM 0 HG12 VAL A 18 23.509 5.626 -14.439 1.00 3.52 H new ATOM 0 HG13 VAL A 18 23.758 3.964 -13.853 1.00 3.52 H new ATOM 0 HG21 VAL A 18 20.779 3.418 -13.262 1.00 70.22 H new ATOM 0 HG22 VAL A 18 22.096 3.008 -12.137 1.00 70.22 H new ATOM 0 HG23 VAL A 18 20.751 4.039 -11.594 1.00 70.22 H new ATOM 320 N GLN A 19 23.348 7.864 -11.067 1.00 52.42 N ATOM 321 CA GLN A 19 23.719 9.263 -11.245 1.00 54.33 C ATOM 322 C GLN A 19 24.559 9.757 -10.072 1.00 50.33 C ATOM 323 O GLN A 19 25.776 9.909 -10.187 1.00 60.31 O ATOM 324 CB GLN A 19 22.467 10.130 -11.392 1.00 13.02 C ATOM 325 CG GLN A 19 22.764 11.619 -11.473 1.00 75.35 C ATOM 326 CD GLN A 19 22.294 12.237 -12.776 1.00 33.15 C ATOM 327 OE1 GLN A 19 21.201 11.939 -13.259 1.00 12.44 O ATOM 328 NE2 GLN A 19 23.119 13.103 -13.352 1.00 1.04 N ATOM 0 H GLN A 19 23.007 7.633 -10.134 1.00 52.42 H new ATOM 0 HA GLN A 19 24.316 9.342 -12.154 1.00 54.33 H new ATOM 0 HB2 GLN A 19 21.928 9.826 -12.289 1.00 13.02 H new ATOM 0 HB3 GLN A 19 21.806 9.945 -10.545 1.00 13.02 H new ATOM 0 HG2 GLN A 19 22.281 12.128 -10.639 1.00 75.35 H new ATOM 0 HG3 GLN A 19 23.837 11.778 -11.366 1.00 75.35 H new ATOM 0 HE21 GLN A 19 24.015 13.321 -12.917 1.00 1.04 H new ATOM 0 HE22 GLN A 19 22.857 13.551 -14.230 1.00 1.04 H new ATOM 337 N LEU A 20 23.903 10.007 -8.945 1.00 13.42 N ATOM 338 CA LEU A 20 24.589 10.485 -7.750 1.00 25.04 C ATOM 339 C LEU A 20 25.351 9.352 -7.070 1.00 32.44 C ATOM 340 O LEU A 20 26.230 9.589 -6.240 1.00 34.20 O ATOM 341 CB LEU A 20 23.586 11.099 -6.772 1.00 10.20 C ATOM 342 CG LEU A 20 23.841 12.553 -6.374 1.00 12.33 C ATOM 343 CD1 LEU A 20 23.323 13.499 -7.446 1.00 51.11 C ATOM 344 CD2 LEU A 20 23.193 12.860 -5.031 1.00 50.04 C ATOM 0 H LEU A 20 22.896 9.887 -8.833 1.00 13.42 H new ATOM 0 HA LEU A 20 25.305 11.249 -8.054 1.00 25.04 H new ATOM 0 HB2 LEU A 20 22.592 11.033 -7.213 1.00 10.20 H new ATOM 0 HB3 LEU A 20 23.574 10.492 -5.867 1.00 10.20 H new ATOM 0 HG LEU A 20 24.917 12.700 -6.278 1.00 12.33 H new ATOM 0 HD11 LEU A 20 23.513 14.529 -7.145 1.00 51.11 H new ATOM 0 HD12 LEU A 20 23.833 13.296 -8.388 1.00 51.11 H new ATOM 0 HD13 LEU A 20 22.251 13.351 -7.575 1.00 51.11 H new ATOM 0 HD21 LEU A 20 23.385 13.899 -4.764 1.00 50.04 H new ATOM 0 HD22 LEU A 20 22.118 12.695 -5.100 1.00 50.04 H new ATOM 0 HD23 LEU A 20 23.612 12.205 -4.267 1.00 50.04 H new ATOM 356 N THR A 21 25.009 8.118 -7.428 1.00 25.32 N ATOM 357 CA THR A 21 25.661 6.947 -6.854 1.00 10.35 C ATOM 358 C THR A 21 26.583 6.278 -7.867 1.00 14.41 C ATOM 359 O THR A 21 27.527 5.581 -7.496 1.00 4.51 O ATOM 360 CB THR A 21 24.629 5.917 -6.357 1.00 1.12 C ATOM 361 OG1 THR A 21 23.601 6.575 -5.608 1.00 4.13 O ATOM 362 CG2 THR A 21 25.295 4.858 -5.492 1.00 23.04 C ATOM 0 H THR A 21 24.284 7.904 -8.113 1.00 25.32 H new ATOM 0 HA THR A 21 26.251 7.297 -6.007 1.00 10.35 H new ATOM 0 HB THR A 21 24.188 5.429 -7.226 1.00 1.12 H new ATOM 0 HG1 THR A 21 23.021 7.075 -6.219 1.00 4.13 H new ATOM 0 HG21 THR A 21 24.547 4.142 -5.153 1.00 23.04 H new ATOM 0 HG22 THR A 21 26.056 4.339 -6.074 1.00 23.04 H new ATOM 0 HG23 THR A 21 25.760 5.333 -4.628 1.00 23.04 H new ATOM 370 N TYR A 22 26.303 6.495 -9.147 1.00 52.12 N ATOM 371 CA TYR A 22 27.106 5.911 -10.215 1.00 4.44 C ATOM 372 C TYR A 22 28.570 6.320 -10.080 1.00 41.03 C ATOM 373 O TYR A 22 29.472 5.501 -10.251 1.00 21.44 O ATOM 374 CB TYR A 22 26.568 6.342 -11.580 1.00 64.12 C ATOM 375 CG TYR A 22 27.509 6.039 -12.725 1.00 31.44 C ATOM 376 CD1 TYR A 22 27.922 4.737 -12.984 1.00 13.31 C ATOM 377 CD2 TYR A 22 27.986 7.053 -13.546 1.00 34.22 C ATOM 378 CE1 TYR A 22 28.781 4.455 -14.028 1.00 4.31 C ATOM 379 CE2 TYR A 22 28.844 6.780 -14.593 1.00 23.21 C ATOM 380 CZ TYR A 22 29.239 5.480 -14.830 1.00 25.23 C ATOM 381 OH TYR A 22 30.096 5.204 -15.871 1.00 30.01 O ATOM 0 H TYR A 22 25.526 7.071 -9.471 1.00 52.12 H new ATOM 0 HA TYR A 22 27.041 4.826 -10.133 1.00 4.44 H new ATOM 0 HB2 TYR A 22 25.617 5.842 -11.761 1.00 64.12 H new ATOM 0 HB3 TYR A 22 26.366 7.413 -11.560 1.00 64.12 H new ATOM 0 HD1 TYR A 22 27.565 3.932 -12.358 1.00 13.31 H new ATOM 0 HD2 TYR A 22 27.681 8.072 -13.362 1.00 34.22 H new ATOM 0 HE1 TYR A 22 29.092 3.438 -14.216 1.00 4.31 H new ATOM 0 HE2 TYR A 22 29.204 7.580 -15.223 1.00 23.21 H new ATOM 0 HH TYR A 22 30.323 6.036 -16.337 1.00 30.01 H new ATOM 391 N GLU A 23 28.796 7.593 -9.773 1.00 5.42 N ATOM 392 CA GLU A 23 30.150 8.112 -9.616 1.00 24.55 C ATOM 393 C GLU A 23 30.956 7.246 -8.651 1.00 33.40 C ATOM 394 O GLU A 23 30.428 6.753 -7.653 1.00 63.22 O ATOM 395 CB GLU A 23 30.112 9.556 -9.111 1.00 63.33 C ATOM 396 CG GLU A 23 30.805 10.542 -10.037 1.00 22.15 C ATOM 397 CD GLU A 23 29.852 11.572 -10.611 1.00 31.22 C ATOM 398 OE1 GLU A 23 28.671 11.231 -10.830 1.00 12.04 O ATOM 399 OE2 GLU A 23 30.288 12.719 -10.841 1.00 51.32 O ATOM 0 H GLU A 23 28.060 8.284 -9.628 1.00 5.42 H new ATOM 0 HA GLU A 23 30.636 8.089 -10.592 1.00 24.55 H new ATOM 0 HB2 GLU A 23 29.073 9.860 -8.982 1.00 63.33 H new ATOM 0 HB3 GLU A 23 30.582 9.601 -8.128 1.00 63.33 H new ATOM 0 HG2 GLU A 23 31.599 11.052 -9.491 1.00 22.15 H new ATOM 0 HG3 GLU A 23 31.279 9.997 -10.853 1.00 22.15 H new