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= -0.0533 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.215 K(o=-0.21,f=-1.1) USER MOD Single : A 21 THR OG1 : rot 115:sc= 1.19 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 7.220 4.643 -11.946 1.00 71.33 N ATOM 134 CA VAL A 8 8.201 5.690 -12.204 1.00 51.04 C ATOM 135 C VAL A 8 9.356 5.618 -11.212 1.00 14.24 C ATOM 136 O VAL A 8 10.378 6.283 -11.384 1.00 14.22 O ATOM 137 CB VAL A 8 7.561 7.089 -12.130 1.00 51.12 C ATOM 138 CG1 VAL A 8 8.515 8.142 -12.671 1.00 44.54 C ATOM 139 CG2 VAL A 8 6.243 7.112 -12.889 1.00 15.32 C ATOM 0 HA VAL A 8 8.582 5.526 -13.212 1.00 51.04 H new ATOM 0 HB VAL A 8 7.357 7.321 -11.085 1.00 51.12 H new ATOM 0 HG11 VAL A 8 8.045 9.124 -12.611 1.00 44.54 H new ATOM 0 HG12 VAL A 8 9.431 8.141 -12.080 1.00 44.54 H new ATOM 0 HG13 VAL A 8 8.753 7.917 -13.711 1.00 44.54 H new ATOM 0 HG21 VAL A 8 5.804 8.108 -12.826 1.00 15.32 H new ATOM 0 HG22 VAL A 8 6.421 6.859 -13.934 1.00 15.32 H new ATOM 0 HG23 VAL A 8 5.558 6.386 -12.451 1.00 15.32 H new ATOM 149 N ILE A 9 9.186 4.807 -10.173 1.00 61.21 N ATOM 150 CA ILE A 9 10.215 4.647 -9.153 1.00 62.24 C ATOM 151 C ILE A 9 11.567 4.329 -9.782 1.00 65.52 C ATOM 152 O ILE A 9 12.614 4.683 -9.240 1.00 22.32 O ATOM 153 CB ILE A 9 9.850 3.532 -8.156 1.00 25.24 C ATOM 154 CG1 ILE A 9 10.972 3.347 -7.131 1.00 41.04 C ATOM 155 CG2 ILE A 9 9.579 2.229 -8.893 1.00 43.00 C ATOM 156 CD1 ILE A 9 11.269 4.595 -6.329 1.00 65.53 C ATOM 0 H ILE A 9 8.346 4.251 -10.016 1.00 61.21 H new ATOM 0 HA ILE A 9 10.280 5.594 -8.618 1.00 62.24 H new ATOM 0 HB ILE A 9 8.943 3.822 -7.626 1.00 25.24 H new ATOM 0 HG12 ILE A 9 10.700 2.542 -6.448 1.00 41.04 H new ATOM 0 HG13 ILE A 9 11.878 3.033 -7.649 1.00 41.04 H new ATOM 0 HG21 ILE A 9 9.322 1.451 -8.174 1.00 43.00 H new ATOM 0 HG22 ILE A 9 8.750 2.369 -9.587 1.00 43.00 H new ATOM 0 HG23 ILE A 9 10.470 1.932 -9.447 1.00 43.00 H new ATOM 0 HD11 ILE A 9 12.074 4.391 -5.623 1.00 65.53 H new ATOM 0 HD12 ILE A 9 11.572 5.397 -7.002 1.00 65.53 H new ATOM 0 HD13 ILE A 9 10.376 4.898 -5.783 1.00 65.53 H new ATOM 168 N TRP A 10 11.537 3.660 -10.929 1.00 42.13 N ATOM 169 CA TRP A 10 12.761 3.295 -11.634 1.00 3.53 C ATOM 170 C TRP A 10 13.619 4.526 -11.908 1.00 11.05 C ATOM 171 O TRP A 10 14.830 4.514 -11.681 1.00 53.04 O ATOM 172 CB TRP A 10 12.426 2.589 -12.948 1.00 45.14 C ATOM 173 CG TRP A 10 12.460 1.094 -12.845 1.00 4.30 C ATOM 174 CD1 TRP A 10 11.401 0.240 -12.963 1.00 42.32 C ATOM 175 CD2 TRP A 10 13.611 0.278 -12.600 1.00 50.14 C ATOM 176 NE1 TRP A 10 11.824 -1.058 -12.807 1.00 0.33 N ATOM 177 CE2 TRP A 10 13.176 -1.061 -12.584 1.00 34.50 C ATOM 178 CE3 TRP A 10 14.967 0.548 -12.396 1.00 13.12 C ATOM 179 CZ2 TRP A 10 14.048 -2.125 -12.370 1.00 4.12 C ATOM 180 CZ3 TRP A 10 15.832 -0.508 -12.183 1.00 74.50 C ATOM 181 CH2 TRP A 10 15.370 -1.832 -12.172 1.00 43.51 C ATOM 0 H TRP A 10 10.679 3.359 -11.391 1.00 42.13 H new ATOM 0 HA TRP A 10 13.328 2.614 -10.999 1.00 3.53 H new ATOM 0 HB2 TRP A 10 11.435 2.901 -13.277 1.00 45.14 H new ATOM 0 HB3 TRP A 10 13.132 2.909 -13.714 1.00 45.14 H new ATOM 0 HD1 TRP A 10 10.381 0.541 -13.151 1.00 42.32 H new ATOM 0 HE1 TRP A 10 11.228 -1.885 -12.850 1.00 0.33 H new ATOM 0 HE3 TRP A 10 15.332 1.564 -12.405 1.00 13.12 H new ATOM 0 HZ2 TRP A 10 13.694 -3.145 -12.361 1.00 4.12 H new ATOM 0 HZ3 TRP A 10 16.882 -0.311 -12.022 1.00 74.50 H new ATOM 0 HH2 TRP A 10 16.071 -2.636 -12.004 1.00 43.51 H new ATOM 192 N LEU A 11 12.985 5.587 -12.395 1.00 62.20 N ATOM 193 CA LEU A 11 13.691 6.827 -12.699 1.00 60.34 C ATOM 194 C LEU A 11 13.998 7.605 -11.424 1.00 44.54 C ATOM 195 O LEU A 11 15.019 8.287 -11.332 1.00 45.22 O ATOM 196 CB LEU A 11 12.859 7.690 -13.650 1.00 25.20 C ATOM 197 CG LEU A 11 12.379 7.006 -14.931 1.00 2.34 C ATOM 198 CD1 LEU A 11 11.370 7.882 -15.657 1.00 0.11 C ATOM 199 CD2 LEU A 11 13.558 6.683 -15.837 1.00 50.52 C ATOM 0 H LEU A 11 11.984 5.614 -12.588 1.00 62.20 H new ATOM 0 HA LEU A 11 14.634 6.571 -13.182 1.00 60.34 H new ATOM 0 HB2 LEU A 11 11.987 8.055 -13.108 1.00 25.20 H new ATOM 0 HB3 LEU A 11 13.450 8.563 -13.928 1.00 25.20 H new ATOM 0 HG LEU A 11 11.889 6.071 -14.660 1.00 2.34 H new ATOM 0 HD11 LEU A 11 11.039 7.379 -16.566 1.00 0.11 H new ATOM 0 HD12 LEU A 11 10.512 8.062 -15.009 1.00 0.11 H new ATOM 0 HD13 LEU A 11 11.834 8.833 -15.917 1.00 0.11 H new ATOM 0 HD21 LEU A 11 13.198 6.197 -16.744 1.00 50.52 H new ATOM 0 HD22 LEU A 11 14.077 7.604 -16.101 1.00 50.52 H new ATOM 0 HD23 LEU A 11 14.245 6.016 -15.316 1.00 50.52 H new ATOM 211 N TYR A 12 13.110 7.498 -10.443 1.00 73.21 N ATOM 212 CA TYR A 12 13.286 8.192 -9.173 1.00 53.00 C ATOM 213 C TYR A 12 14.340 7.500 -8.315 1.00 63.52 C ATOM 214 O TYR A 12 14.761 8.025 -7.284 1.00 71.44 O ATOM 215 CB TYR A 12 11.959 8.257 -8.415 1.00 54.44 C ATOM 216 CG TYR A 12 10.881 9.026 -9.147 1.00 21.14 C ATOM 217 CD1 TYR A 12 11.198 10.123 -9.938 1.00 70.33 C ATOM 218 CD2 TYR A 12 9.546 8.654 -9.046 1.00 51.24 C ATOM 219 CE1 TYR A 12 10.217 10.828 -10.607 1.00 74.04 C ATOM 220 CE2 TYR A 12 8.558 9.353 -9.713 1.00 60.22 C ATOM 221 CZ TYR A 12 8.898 10.439 -10.492 1.00 3.10 C ATOM 222 OH TYR A 12 7.918 11.138 -11.158 1.00 50.31 O ATOM 0 H TYR A 12 12.260 6.937 -10.503 1.00 73.21 H new ATOM 0 HA TYR A 12 13.625 9.206 -9.387 1.00 53.00 H new ATOM 0 HB2 TYR A 12 11.607 7.243 -8.228 1.00 54.44 H new ATOM 0 HB3 TYR A 12 12.128 8.720 -7.443 1.00 54.44 H new ATOM 0 HD1 TYR A 12 12.229 10.430 -10.031 1.00 70.33 H new ATOM 0 HD2 TYR A 12 9.276 7.805 -8.436 1.00 51.24 H new ATOM 0 HE1 TYR A 12 10.481 11.679 -11.217 1.00 74.04 H new ATOM 0 HE2 TYR A 12 7.525 9.050 -9.625 1.00 60.22 H new ATOM 0 HH TYR A 12 7.045 10.734 -10.972 1.00 50.31 H new ATOM 232 N SER A 13 14.764 6.317 -8.750 1.00 33.24 N ATOM 233 CA SER A 13 15.767 5.549 -8.021 1.00 50.31 C ATOM 234 C SER A 13 17.038 5.392 -8.850 1.00 70.32 C ATOM 235 O SER A 13 18.109 5.108 -8.316 1.00 25.32 O ATOM 236 CB SER A 13 15.214 4.172 -7.648 1.00 3.55 C ATOM 237 OG SER A 13 15.834 3.675 -6.474 1.00 45.15 O ATOM 0 H SER A 13 14.429 5.870 -9.603 1.00 33.24 H new ATOM 0 HA SER A 13 16.013 6.092 -7.109 1.00 50.31 H new ATOM 0 HB2 SER A 13 14.137 4.239 -7.494 1.00 3.55 H new ATOM 0 HB3 SER A 13 15.376 3.476 -8.471 1.00 3.55 H new ATOM 0 HG SER A 13 15.463 2.795 -6.255 1.00 45.15 H new ATOM 243 N ALA A 14 16.910 5.578 -10.160 1.00 14.33 N ATOM 244 CA ALA A 14 18.047 5.459 -11.063 1.00 40.25 C ATOM 245 C ALA A 14 18.816 6.773 -11.155 1.00 15.12 C ATOM 246 O ALA A 14 19.983 6.795 -11.546 1.00 12.32 O ATOM 247 CB ALA A 14 17.581 5.021 -12.444 1.00 13.21 C ATOM 0 H ALA A 14 16.030 5.812 -10.619 1.00 14.33 H new ATOM 0 HA ALA A 14 18.720 4.702 -10.661 1.00 40.25 H new ATOM 0 HB1 ALA A 14 18.441 4.936 -13.108 1.00 13.21 H new ATOM 0 HB2 ALA A 14 17.083 4.054 -12.370 1.00 13.21 H new ATOM 0 HB3 ALA A 14 16.885 5.758 -12.844 1.00 13.21 H new ATOM 253 N PHE A 15 18.153 7.867 -10.792 1.00 65.15 N ATOM 254 CA PHE A 15 18.774 9.186 -10.835 1.00 63.33 C ATOM 255 C PHE A 15 19.528 9.474 -9.540 1.00 51.43 C ATOM 256 O PHE A 15 20.027 10.581 -9.333 1.00 71.34 O ATOM 257 CB PHE A 15 17.715 10.264 -11.073 1.00 60.14 C ATOM 258 CG PHE A 15 17.972 11.097 -12.296 1.00 42.23 C ATOM 259 CD1 PHE A 15 17.849 10.549 -13.563 1.00 33.12 C ATOM 260 CD2 PHE A 15 18.337 12.429 -12.179 1.00 73.25 C ATOM 261 CE1 PHE A 15 18.086 11.313 -14.690 1.00 14.34 C ATOM 262 CE2 PHE A 15 18.574 13.198 -13.303 1.00 4.32 C ATOM 263 CZ PHE A 15 18.448 12.640 -14.560 1.00 34.15 C ATOM 0 H PHE A 15 17.187 7.866 -10.465 1.00 65.15 H new ATOM 0 HA PHE A 15 19.486 9.198 -11.660 1.00 63.33 H new ATOM 0 HB2 PHE A 15 16.739 9.789 -11.166 1.00 60.14 H new ATOM 0 HB3 PHE A 15 17.670 10.917 -10.201 1.00 60.14 H new ATOM 0 HD1 PHE A 15 17.565 9.513 -13.671 1.00 33.12 H new ATOM 0 HD2 PHE A 15 18.437 12.871 -11.199 1.00 73.25 H new ATOM 0 HE1 PHE A 15 17.988 10.873 -15.672 1.00 14.34 H new ATOM 0 HE2 PHE A 15 18.858 14.235 -13.198 1.00 4.32 H new ATOM 0 HZ PHE A 15 18.632 13.240 -15.439 1.00 34.15 H new ATOM 273 N ARG A 16 19.605 8.472 -8.672 1.00 24.43 N ATOM 274 CA ARG A 16 20.296 8.617 -7.396 1.00 10.30 C ATOM 275 C ARG A 16 21.571 7.780 -7.370 1.00 5.35 C ATOM 276 O ARG A 16 22.609 8.227 -6.882 1.00 62.23 O ATOM 277 CB ARG A 16 19.378 8.204 -6.245 1.00 33.45 C ATOM 278 CG ARG A 16 19.233 9.268 -5.169 1.00 33.53 C ATOM 279 CD ARG A 16 18.537 10.509 -5.704 1.00 2.53 C ATOM 280 NE ARG A 16 17.108 10.290 -5.910 1.00 41.53 N ATOM 281 CZ ARG A 16 16.237 11.271 -6.121 1.00 43.13 C ATOM 282 NH1 ARG A 16 16.648 12.531 -6.154 1.00 0.31 N ATOM 283 NH2 ARG A 16 14.953 10.992 -6.301 1.00 35.13 N ATOM 0 H ARG A 16 19.197 7.550 -8.828 1.00 24.43 H new ATOM 0 HA ARG A 16 20.568 9.666 -7.276 1.00 10.30 H new ATOM 0 HB2 ARG A 16 18.392 7.967 -6.645 1.00 33.45 H new ATOM 0 HB3 ARG A 16 19.766 7.292 -5.792 1.00 33.45 H new ATOM 0 HG2 ARG A 16 18.666 8.864 -4.330 1.00 33.53 H new ATOM 0 HG3 ARG A 16 20.218 9.538 -4.787 1.00 33.53 H new ATOM 0 HD2 ARG A 16 18.680 11.334 -5.006 1.00 2.53 H new ATOM 0 HD3 ARG A 16 18.998 10.805 -6.646 1.00 2.53 H new ATOM 0 HE ARG A 16 16.759 9.332 -5.891 1.00 41.53 H new ATOM 0 HH11 ARG A 16 17.635 12.749 -6.017 1.00 0.31 H new ATOM 0 HH12 ARG A 16 15.977 13.282 -6.316 1.00 0.31 H new ATOM 0 HH21 ARG A 16 14.633 10.024 -6.278 1.00 35.13 H new ATOM 0 HH22 ARG A 16 14.285 11.746 -6.463 1.00 35.13 H new ATOM 297 N GLY A 17 21.486 6.563 -7.897 1.00 35.30 N ATOM 298 CA GLY A 17 22.639 5.682 -7.923 1.00 50.51 C ATOM 299 C GLY A 17 23.333 5.677 -9.270 1.00 64.55 C ATOM 300 O GLY A 17 24.155 4.804 -9.550 1.00 24.33 O ATOM 0 H GLY A 17 20.638 6.171 -8.307 1.00 35.30 H new ATOM 0 HA2 GLY A 17 23.347 5.992 -7.154 1.00 50.51 H new ATOM 0 HA3 GLY A 17 22.324 4.668 -7.676 1.00 50.51 H new ATOM 304 N VAL A 18 23.002 6.652 -10.110 1.00 15.41 N ATOM 305 CA VAL A 18 23.599 6.756 -11.436 1.00 14.20 C ATOM 306 C VAL A 18 23.702 8.211 -11.880 1.00 74.00 C ATOM 307 O VAL A 18 23.657 8.510 -13.073 1.00 3.11 O ATOM 308 CB VAL A 18 22.786 5.968 -12.481 1.00 11.44 C ATOM 309 CG1 VAL A 18 23.612 5.738 -13.737 1.00 31.32 C ATOM 310 CG2 VAL A 18 22.307 4.647 -11.897 1.00 45.51 C ATOM 0 H VAL A 18 22.323 7.382 -9.895 1.00 15.41 H new ATOM 0 HA VAL A 18 24.599 6.329 -11.367 1.00 14.20 H new ATOM 0 HB VAL A 18 21.910 6.556 -12.755 1.00 11.44 H new ATOM 0 HG11 VAL A 18 23.022 5.180 -14.464 1.00 31.32 H new ATOM 0 HG12 VAL A 18 23.900 6.699 -14.164 1.00 31.32 H new ATOM 0 HG13 VAL A 18 24.508 5.170 -13.485 1.00 31.32 H new ATOM 0 HG21 VAL A 18 21.734 4.103 -12.648 1.00 45.51 H new ATOM 0 HG22 VAL A 18 23.167 4.050 -11.594 1.00 45.51 H new ATOM 0 HG23 VAL A 18 21.676 4.840 -11.030 1.00 45.51 H new ATOM 320 N GLN A 19 23.840 9.111 -10.912 1.00 14.11 N ATOM 321 CA GLN A 19 23.949 10.535 -11.204 1.00 13.53 C ATOM 322 C GLN A 19 24.808 11.241 -10.159 1.00 74.13 C ATOM 323 O GLN A 19 25.967 11.570 -10.413 1.00 63.40 O ATOM 324 CB GLN A 19 22.560 11.175 -11.256 1.00 21.15 C ATOM 325 CG GLN A 19 21.690 10.649 -12.386 1.00 42.40 C ATOM 326 CD GLN A 19 22.218 11.032 -13.755 1.00 14.43 C ATOM 327 OE1 GLN A 19 22.933 12.024 -13.902 1.00 72.20 O ATOM 328 NE2 GLN A 19 21.867 10.246 -14.766 1.00 11.32 N ATOM 0 H GLN A 19 23.879 8.879 -9.919 1.00 14.11 H new ATOM 0 HA GLN A 19 24.428 10.645 -12.177 1.00 13.53 H new ATOM 0 HB2 GLN A 19 22.053 11.001 -10.307 1.00 21.15 H new ATOM 0 HB3 GLN A 19 22.670 12.254 -11.365 1.00 21.15 H new ATOM 0 HG2 GLN A 19 21.627 9.563 -12.316 1.00 42.40 H new ATOM 0 HG3 GLN A 19 20.677 11.035 -12.270 1.00 42.40 H new ATOM 0 HE21 GLN A 19 21.273 9.434 -14.598 1.00 11.32 H new ATOM 0 HE22 GLN A 19 22.192 10.454 -15.710 1.00 11.32 H new ATOM 337 N LEU A 20 24.232 11.471 -8.985 1.00 13.14 N ATOM 338 CA LEU A 20 24.944 12.138 -7.901 1.00 5.33 C ATOM 339 C LEU A 20 25.777 11.141 -7.101 1.00 75.11 C ATOM 340 O LEU A 20 26.596 11.527 -6.266 1.00 75.41 O ATOM 341 CB LEU A 20 23.956 12.852 -6.977 1.00 32.53 C ATOM 342 CG LEU A 20 22.938 11.959 -6.265 1.00 62.04 C ATOM 343 CD1 LEU A 20 23.114 12.045 -4.757 1.00 44.53 C ATOM 344 CD2 LEU A 20 21.521 12.346 -6.662 1.00 33.53 C ATOM 0 H LEU A 20 23.273 11.205 -8.759 1.00 13.14 H new ATOM 0 HA LEU A 20 25.616 12.874 -8.341 1.00 5.33 H new ATOM 0 HB2 LEU A 20 24.523 13.396 -6.222 1.00 32.53 H new ATOM 0 HB3 LEU A 20 23.412 13.593 -7.563 1.00 32.53 H new ATOM 0 HG LEU A 20 23.111 10.927 -6.571 1.00 62.04 H new ATOM 0 HD11 LEU A 20 22.381 11.403 -4.268 1.00 44.53 H new ATOM 0 HD12 LEU A 20 24.119 11.718 -4.489 1.00 44.53 H new ATOM 0 HD13 LEU A 20 22.968 13.075 -4.432 1.00 44.53 H new ATOM 0 HD21 LEU A 20 20.810 11.701 -6.146 1.00 33.53 H new ATOM 0 HD22 LEU A 20 21.336 13.384 -6.385 1.00 33.53 H new ATOM 0 HD23 LEU A 20 21.401 12.231 -7.739 1.00 33.53 H new ATOM 356 N THR A 21 25.563 9.855 -7.363 1.00 50.13 N ATOM 357 CA THR A 21 26.293 8.802 -6.669 1.00 44.05 C ATOM 358 C THR A 21 27.230 8.064 -7.620 1.00 13.52 C ATOM 359 O THR A 21 28.260 7.533 -7.204 1.00 14.01 O ATOM 360 CB THR A 21 25.334 7.786 -6.021 1.00 51.22 C ATOM 361 OG1 THR A 21 24.479 8.450 -5.083 1.00 72.55 O ATOM 362 CG2 THR A 21 26.109 6.683 -5.316 1.00 40.33 C ATOM 0 H THR A 21 24.890 9.518 -8.051 1.00 50.13 H new ATOM 0 HA THR A 21 26.879 9.286 -5.888 1.00 44.05 H new ATOM 0 HB THR A 21 24.730 7.336 -6.809 1.00 51.22 H new ATOM 0 HG1 THR A 21 23.550 8.396 -5.392 1.00 72.55 H new ATOM 0 HG21 THR A 21 25.410 5.978 -4.866 1.00 40.33 H new ATOM 0 HG22 THR A 21 26.737 6.161 -6.038 1.00 40.33 H new ATOM 0 HG23 THR A 21 26.736 7.119 -4.538 1.00 40.33 H new ATOM 370 N TYR A 22 26.866 8.036 -8.897 1.00 44.21 N ATOM 371 CA TYR A 22 27.674 7.362 -9.907 1.00 31.24 C ATOM 372 C TYR A 22 29.098 7.909 -9.920 1.00 52.43 C ATOM 373 O TYR A 22 30.066 7.150 -9.927 1.00 71.12 O ATOM 374 CB TYR A 22 27.040 7.524 -11.289 1.00 52.31 C ATOM 375 CG TYR A 22 27.193 6.307 -12.172 1.00 72.34 C ATOM 376 CD1 TYR A 22 26.813 5.047 -11.724 1.00 40.35 C ATOM 377 CD2 TYR A 22 27.718 6.415 -13.454 1.00 50.10 C ATOM 378 CE1 TYR A 22 26.952 3.932 -12.528 1.00 35.25 C ATOM 379 CE2 TYR A 22 27.859 5.305 -14.265 1.00 13.45 C ATOM 380 CZ TYR A 22 27.474 4.066 -13.797 1.00 4.02 C ATOM 381 OH TYR A 22 27.614 2.958 -14.601 1.00 24.14 O ATOM 0 H TYR A 22 26.017 8.472 -9.258 1.00 44.21 H new ATOM 0 HA TYR A 22 27.714 6.302 -9.656 1.00 31.24 H new ATOM 0 HB2 TYR A 22 25.979 7.744 -11.169 1.00 52.31 H new ATOM 0 HB3 TYR A 22 27.490 8.383 -11.787 1.00 52.31 H new ATOM 0 HD1 TYR A 22 26.402 4.938 -10.731 1.00 40.35 H new ATOM 0 HD2 TYR A 22 28.021 7.384 -13.823 1.00 50.10 H new ATOM 0 HE1 TYR A 22 26.653 2.960 -12.164 1.00 35.25 H new ATOM 0 HE2 TYR A 22 28.268 5.407 -15.259 1.00 13.45 H new ATOM 0 HH TYR A 22 27.996 3.225 -15.463 1.00 24.14 H new ATOM 391 N GLU A 23 29.216 9.234 -9.924 1.00 33.44 N ATOM 392 CA GLU A 23 30.521 9.884 -9.937 1.00 31.45 C ATOM 393 C GLU A 23 31.415 9.332 -8.830 1.00 34.44 C ATOM 394 O GLU A 23 30.953 8.609 -7.946 1.00 31.30 O ATOM 395 CB GLU A 23 30.363 11.397 -9.773 1.00 24.21 C ATOM 396 CG GLU A 23 30.775 12.188 -11.003 1.00 4.11 C ATOM 397 CD GLU A 23 30.833 13.681 -10.744 1.00 3.03 C ATOM 398 OE1 GLU A 23 30.515 14.100 -9.611 1.00 65.12 O ATOM 399 OE2 GLU A 23 31.197 14.430 -11.674 1.00 41.43 O ATOM 0 H GLU A 23 28.424 9.877 -9.918 1.00 33.44 H new ATOM 0 HA GLU A 23 30.992 9.677 -10.898 1.00 31.45 H new ATOM 0 HB2 GLU A 23 29.323 11.622 -9.538 1.00 24.21 H new ATOM 0 HB3 GLU A 23 30.960 11.726 -8.923 1.00 24.21 H new ATOM 0 HG2 GLU A 23 31.752 11.844 -11.341 1.00 4.11 H new ATOM 0 HG3 GLU A 23 30.070 11.990 -11.811 1.00 4.11 H new