USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=5 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= -0.0487 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= 0.685 F(o=-0.24,f=0.69) USER MOD Single : A 21 THR OG1 : rot 110:sc= 1.22 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.691 5.405 -11.989 1.00 30.52 N ATOM 134 CA VAL A 8 7.552 6.578 -12.073 1.00 54.43 C ATOM 135 C VAL A 8 8.686 6.502 -11.058 1.00 3.10 C ATOM 136 O VAL A 8 9.719 7.153 -11.217 1.00 25.12 O ATOM 137 CB VAL A 8 6.755 7.876 -11.840 1.00 43.14 C ATOM 138 CG1 VAL A 8 7.552 9.083 -12.312 1.00 55.30 C ATOM 139 CG2 VAL A 8 5.408 7.808 -12.544 1.00 23.42 C ATOM 0 HA VAL A 8 7.970 6.592 -13.079 1.00 54.43 H new ATOM 0 HB VAL A 8 6.575 7.985 -10.770 1.00 43.14 H new ATOM 0 HG11 VAL A 8 6.974 9.991 -12.140 1.00 55.30 H new ATOM 0 HG12 VAL A 8 8.489 9.139 -11.758 1.00 55.30 H new ATOM 0 HG13 VAL A 8 7.765 8.985 -13.377 1.00 55.30 H new ATOM 0 HG21 VAL A 8 4.859 8.733 -12.369 1.00 23.42 H new ATOM 0 HG22 VAL A 8 5.563 7.676 -13.615 1.00 23.42 H new ATOM 0 HG23 VAL A 8 4.836 6.967 -12.154 1.00 23.42 H new ATOM 149 N ILE A 9 8.487 5.703 -10.015 1.00 50.12 N ATOM 150 CA ILE A 9 9.494 5.541 -8.974 1.00 65.45 C ATOM 151 C ILE A 9 10.812 5.040 -9.558 1.00 14.43 C ATOM 152 O ILE A 9 11.882 5.294 -9.006 1.00 24.11 O ATOM 153 CB ILE A 9 9.024 4.560 -7.884 1.00 10.54 C ATOM 154 CG1 ILE A 9 10.023 4.535 -6.725 1.00 62.42 C ATOM 155 CG2 ILE A 9 8.844 3.167 -8.466 1.00 73.40 C ATOM 156 CD1 ILE A 9 10.120 5.848 -5.982 1.00 3.25 C ATOM 0 H ILE A 9 7.637 5.158 -9.869 1.00 50.12 H new ATOM 0 HA ILE A 9 9.646 6.523 -8.527 1.00 65.45 H new ATOM 0 HB ILE A 9 8.061 4.899 -7.502 1.00 10.54 H new ATOM 0 HG12 ILE A 9 9.735 3.751 -6.025 1.00 62.42 H new ATOM 0 HG13 ILE A 9 11.008 4.272 -7.111 1.00 62.42 H new ATOM 0 HG21 ILE A 9 8.512 2.486 -7.683 1.00 73.40 H new ATOM 0 HG22 ILE A 9 8.098 3.198 -9.260 1.00 73.40 H new ATOM 0 HG23 ILE A 9 9.793 2.817 -8.873 1.00 73.40 H new ATOM 0 HD11 ILE A 9 10.846 5.756 -5.174 1.00 3.25 H new ATOM 0 HD12 ILE A 9 10.438 6.632 -6.669 1.00 3.25 H new ATOM 0 HD13 ILE A 9 9.145 6.104 -5.566 1.00 3.25 H new ATOM 168 N TRP A 10 10.725 4.331 -10.677 1.00 32.42 N ATOM 169 CA TRP A 10 11.911 3.796 -11.337 1.00 14.14 C ATOM 170 C TRP A 10 12.890 4.912 -11.684 1.00 54.05 C ATOM 171 O TRP A 10 14.094 4.789 -11.455 1.00 54.10 O ATOM 172 CB TRP A 10 11.515 3.035 -12.603 1.00 23.42 C ATOM 173 CG TRP A 10 11.398 1.555 -12.394 1.00 12.11 C ATOM 174 CD1 TRP A 10 10.254 0.810 -12.436 1.00 22.32 C ATOM 175 CD2 TRP A 10 12.464 0.643 -12.108 1.00 74.34 C ATOM 176 NE1 TRP A 10 10.545 -0.511 -12.194 1.00 30.34 N ATOM 177 CE2 TRP A 10 11.893 -0.640 -11.991 1.00 25.14 C ATOM 178 CE3 TRP A 10 13.844 0.784 -11.943 1.00 70.21 C ATOM 179 CZ2 TRP A 10 12.657 -1.771 -11.714 1.00 31.11 C ATOM 180 CZ3 TRP A 10 14.600 -0.340 -11.668 1.00 42.42 C ATOM 181 CH2 TRP A 10 14.006 -1.604 -11.557 1.00 11.44 C ATOM 0 H TRP A 10 9.846 4.113 -11.147 1.00 32.42 H new ATOM 0 HA TRP A 10 12.402 3.109 -10.648 1.00 14.14 H new ATOM 0 HB2 TRP A 10 10.562 3.420 -12.967 1.00 23.42 H new ATOM 0 HB3 TRP A 10 12.254 3.228 -13.380 1.00 23.42 H new ATOM 0 HD1 TRP A 10 9.266 1.201 -12.631 1.00 22.32 H new ATOM 0 HE1 TRP A 10 9.867 -1.272 -12.170 1.00 30.34 H new ATOM 0 HE3 TRP A 10 14.312 1.754 -12.029 1.00 70.21 H new ATOM 0 HZ2 TRP A 10 12.201 -2.746 -11.626 1.00 31.11 H new ATOM 0 HZ3 TRP A 10 15.667 -0.242 -11.536 1.00 42.42 H new ATOM 0 HH2 TRP A 10 14.625 -2.463 -11.343 1.00 11.44 H new ATOM 192 N LEU A 11 12.367 6.000 -12.239 1.00 12.23 N ATOM 193 CA LEU A 11 13.196 7.139 -12.618 1.00 53.11 C ATOM 194 C LEU A 11 13.608 7.946 -11.391 1.00 31.53 C ATOM 195 O LEU A 11 14.669 8.571 -11.374 1.00 35.44 O ATOM 196 CB LEU A 11 12.444 8.036 -13.603 1.00 42.31 C ATOM 197 CG LEU A 11 11.541 9.103 -12.984 1.00 54.32 C ATOM 198 CD1 LEU A 11 12.313 10.395 -12.764 1.00 71.23 C ATOM 199 CD2 LEU A 11 10.325 9.350 -13.866 1.00 63.01 C ATOM 0 H LEU A 11 11.373 6.117 -12.436 1.00 12.23 H new ATOM 0 HA LEU A 11 14.097 6.757 -13.098 1.00 53.11 H new ATOM 0 HB2 LEU A 11 13.174 8.533 -14.242 1.00 42.31 H new ATOM 0 HB3 LEU A 11 11.835 7.403 -14.248 1.00 42.31 H new ATOM 0 HG LEU A 11 11.196 8.741 -12.016 1.00 54.32 H new ATOM 0 HD11 LEU A 11 11.653 11.142 -12.323 1.00 71.23 H new ATOM 0 HD12 LEU A 11 13.151 10.208 -12.092 1.00 71.23 H new ATOM 0 HD13 LEU A 11 12.689 10.761 -13.719 1.00 71.23 H new ATOM 0 HD21 LEU A 11 9.693 10.112 -13.410 1.00 63.01 H new ATOM 0 HD22 LEU A 11 10.651 9.690 -14.849 1.00 63.01 H new ATOM 0 HD23 LEU A 11 9.758 8.425 -13.972 1.00 63.01 H new ATOM 211 N TYR A 12 12.764 7.925 -10.365 1.00 51.03 N ATOM 212 CA TYR A 12 13.040 8.654 -9.133 1.00 41.43 C ATOM 213 C TYR A 12 14.094 7.934 -8.298 1.00 65.15 C ATOM 214 O TYR A 12 14.717 8.527 -7.418 1.00 43.30 O ATOM 215 CB TYR A 12 11.757 8.825 -8.318 1.00 61.22 C ATOM 216 CG TYR A 12 10.709 9.668 -9.008 1.00 72.13 C ATOM 217 CD1 TYR A 12 11.072 10.713 -9.849 1.00 11.15 C ATOM 218 CD2 TYR A 12 9.355 9.418 -8.821 1.00 13.32 C ATOM 219 CE1 TYR A 12 10.117 11.486 -10.480 1.00 43.33 C ATOM 220 CE2 TYR A 12 8.393 10.185 -9.450 1.00 2.53 C ATOM 221 CZ TYR A 12 8.779 11.218 -10.278 1.00 44.50 C ATOM 222 OH TYR A 12 7.826 11.986 -10.907 1.00 35.53 O ATOM 0 H TYR A 12 11.883 7.411 -10.362 1.00 51.03 H new ATOM 0 HA TYR A 12 13.425 9.637 -9.402 1.00 41.43 H new ATOM 0 HB2 TYR A 12 11.338 7.842 -8.105 1.00 61.22 H new ATOM 0 HB3 TYR A 12 12.004 9.280 -7.359 1.00 61.22 H new ATOM 0 HD1 TYR A 12 12.119 10.924 -10.012 1.00 11.15 H new ATOM 0 HD2 TYR A 12 9.049 8.610 -8.173 1.00 13.32 H new ATOM 0 HE1 TYR A 12 10.416 12.296 -11.128 1.00 43.33 H new ATOM 0 HE2 TYR A 12 7.345 9.977 -9.294 1.00 2.53 H new ATOM 0 HH TYR A 12 6.933 11.666 -10.660 1.00 35.53 H new ATOM 232 N SER A 13 14.289 6.650 -8.583 1.00 1.23 N ATOM 233 CA SER A 13 15.265 5.846 -7.857 1.00 45.10 C ATOM 234 C SER A 13 16.484 5.554 -8.728 1.00 13.11 C ATOM 235 O SER A 13 17.549 5.199 -8.225 1.00 2.32 O ATOM 236 CB SER A 13 14.632 4.534 -7.391 1.00 15.14 C ATOM 237 OG SER A 13 14.956 4.263 -6.038 1.00 44.22 O ATOM 0 H SER A 13 13.784 6.145 -9.311 1.00 1.23 H new ATOM 0 HA SER A 13 15.590 6.414 -6.985 1.00 45.10 H new ATOM 0 HB2 SER A 13 13.549 4.588 -7.505 1.00 15.14 H new ATOM 0 HB3 SER A 13 14.978 3.715 -8.022 1.00 15.14 H new ATOM 0 HG SER A 13 14.538 3.420 -5.764 1.00 44.22 H new ATOM 243 N ALA A 14 16.317 5.706 -10.038 1.00 10.24 N ATOM 244 CA ALA A 14 17.402 5.461 -10.979 1.00 42.23 C ATOM 245 C ALA A 14 18.285 6.695 -11.133 1.00 54.42 C ATOM 246 O ALA A 14 19.434 6.599 -11.563 1.00 42.24 O ATOM 247 CB ALA A 14 16.844 5.038 -12.330 1.00 34.33 C ATOM 0 H ALA A 14 15.441 5.998 -10.471 1.00 10.24 H new ATOM 0 HA ALA A 14 18.017 4.653 -10.583 1.00 42.23 H new ATOM 0 HB1 ALA A 14 17.666 4.858 -13.023 1.00 34.33 H new ATOM 0 HB2 ALA A 14 16.262 4.124 -12.213 1.00 34.33 H new ATOM 0 HB3 ALA A 14 16.204 5.828 -12.723 1.00 34.33 H new ATOM 253 N PHE A 15 17.739 7.855 -10.780 1.00 25.43 N ATOM 254 CA PHE A 15 18.477 9.109 -10.880 1.00 61.53 C ATOM 255 C PHE A 15 19.388 9.302 -9.672 1.00 1.14 C ATOM 256 O PHE A 15 20.085 10.311 -9.562 1.00 25.32 O ATOM 257 CB PHE A 15 17.508 10.287 -10.997 1.00 21.12 C ATOM 258 CG PHE A 15 17.695 11.096 -12.248 1.00 64.35 C ATOM 259 CD1 PHE A 15 17.317 10.587 -13.481 1.00 14.54 C ATOM 260 CD2 PHE A 15 18.250 12.364 -12.193 1.00 52.20 C ATOM 261 CE1 PHE A 15 17.489 11.329 -14.634 1.00 13.41 C ATOM 262 CE2 PHE A 15 18.424 13.111 -13.343 1.00 40.00 C ATOM 263 CZ PHE A 15 18.042 12.593 -14.565 1.00 11.11 C ATOM 0 H PHE A 15 16.789 7.952 -10.422 1.00 25.43 H new ATOM 0 HA PHE A 15 19.096 9.067 -11.776 1.00 61.53 H new ATOM 0 HB2 PHE A 15 16.486 9.910 -10.967 1.00 21.12 H new ATOM 0 HB3 PHE A 15 17.633 10.937 -10.131 1.00 21.12 H new ATOM 0 HD1 PHE A 15 16.883 9.600 -13.541 1.00 14.54 H new ATOM 0 HD2 PHE A 15 18.550 12.774 -11.240 1.00 52.20 H new ATOM 0 HE1 PHE A 15 17.191 10.921 -15.589 1.00 13.41 H new ATOM 0 HE2 PHE A 15 18.858 14.098 -13.286 1.00 40.00 H new ATOM 0 HZ PHE A 15 18.175 13.175 -15.465 1.00 11.11 H new ATOM 273 N ARG A 16 19.375 8.329 -8.767 1.00 25.22 N ATOM 274 CA ARG A 16 20.198 8.392 -7.565 1.00 44.11 C ATOM 275 C ARG A 16 21.309 7.347 -7.611 1.00 44.13 C ATOM 276 O ARG A 16 22.445 7.616 -7.223 1.00 3.21 O ATOM 277 CB ARG A 16 19.336 8.181 -6.319 1.00 63.31 C ATOM 278 CG ARG A 16 18.785 9.471 -5.734 1.00 75.43 C ATOM 279 CD ARG A 16 17.274 9.553 -5.893 1.00 44.03 C ATOM 280 NE ARG A 16 16.784 10.922 -5.760 1.00 11.13 N ATOM 281 CZ ARG A 16 16.736 11.576 -4.605 1.00 5.34 C ATOM 282 NH1 ARG A 16 17.148 10.990 -3.489 1.00 61.52 N ATOM 283 NH2 ARG A 16 16.277 12.821 -4.564 1.00 20.52 N ATOM 0 H ARG A 16 18.804 7.488 -8.843 1.00 25.22 H new ATOM 0 HA ARG A 16 20.655 9.381 -7.519 1.00 44.11 H new ATOM 0 HB2 ARG A 16 18.505 7.522 -6.570 1.00 63.31 H new ATOM 0 HB3 ARG A 16 19.929 7.672 -5.559 1.00 63.31 H new ATOM 0 HG2 ARG A 16 19.045 9.533 -4.677 1.00 75.43 H new ATOM 0 HG3 ARG A 16 19.251 10.324 -6.227 1.00 75.43 H new ATOM 0 HD2 ARG A 16 16.990 9.159 -6.869 1.00 44.03 H new ATOM 0 HD3 ARG A 16 16.796 8.922 -5.144 1.00 44.03 H new ATOM 0 HE ARG A 16 16.461 11.402 -6.600 1.00 11.13 H new ATOM 0 HH11 ARG A 16 17.503 10.034 -3.516 1.00 61.52 H new ATOM 0 HH12 ARG A 16 17.110 11.495 -2.604 1.00 61.52 H new ATOM 0 HH21 ARG A 16 15.961 13.276 -5.420 1.00 20.52 H new ATOM 0 HH22 ARG A 16 16.241 13.322 -3.676 1.00 20.52 H new ATOM 297 N GLY A 17 20.972 6.153 -8.089 1.00 23.21 N ATOM 298 CA GLY A 17 21.952 5.085 -8.176 1.00 54.44 C ATOM 299 C GLY A 17 22.552 4.962 -9.563 1.00 31.42 C ATOM 300 O GLY A 17 23.115 3.924 -9.913 1.00 40.41 O ATOM 0 H GLY A 17 20.038 5.906 -8.417 1.00 23.21 H new ATOM 0 HA2 GLY A 17 22.748 5.266 -7.454 1.00 54.44 H new ATOM 0 HA3 GLY A 17 21.482 4.141 -7.902 1.00 54.44 H new ATOM 304 N VAL A 18 22.431 6.022 -10.355 1.00 74.24 N ATOM 305 CA VAL A 18 22.965 6.027 -11.712 1.00 2.31 C ATOM 306 C VAL A 18 23.357 7.436 -12.142 1.00 52.45 C ATOM 307 O VAL A 18 23.489 7.717 -13.333 1.00 53.33 O ATOM 308 CB VAL A 18 21.947 5.459 -12.719 1.00 24.14 C ATOM 309 CG1 VAL A 18 22.639 5.071 -14.016 1.00 44.24 C ATOM 310 CG2 VAL A 18 21.214 4.268 -12.119 1.00 40.44 C ATOM 0 H VAL A 18 21.968 6.888 -10.081 1.00 74.24 H new ATOM 0 HA VAL A 18 23.851 5.392 -11.706 1.00 2.31 H new ATOM 0 HB VAL A 18 21.213 6.233 -12.944 1.00 24.14 H new ATOM 0 HG11 VAL A 18 21.904 4.672 -14.715 1.00 44.24 H new ATOM 0 HG12 VAL A 18 23.114 5.950 -14.452 1.00 44.24 H new ATOM 0 HG13 VAL A 18 23.395 4.313 -13.812 1.00 44.24 H new ATOM 0 HG21 VAL A 18 20.499 3.879 -12.843 1.00 40.44 H new ATOM 0 HG22 VAL A 18 21.933 3.489 -11.864 1.00 40.44 H new ATOM 0 HG23 VAL A 18 20.685 4.582 -11.219 1.00 40.44 H new ATOM 320 N GLN A 19 23.542 8.318 -11.165 1.00 55.02 N ATOM 321 CA GLN A 19 23.918 9.699 -11.444 1.00 21.22 C ATOM 322 C GLN A 19 24.837 10.243 -10.355 1.00 31.22 C ATOM 323 O GLN A 19 26.047 10.363 -10.551 1.00 70.43 O ATOM 324 CB GLN A 19 22.671 10.576 -11.560 1.00 54.34 C ATOM 325 CG GLN A 19 21.772 10.204 -12.729 1.00 1.12 C ATOM 326 CD GLN A 19 22.364 10.597 -14.068 1.00 73.12 C ATOM 327 OE1 GLN A 19 22.444 11.898 -14.321 1.00 11.40 O flip ATOM 328 NE2 GLN A 19 22.744 9.740 -14.867 1.00 64.14 N flip ATOM 0 H GLN A 19 23.438 8.101 -10.174 1.00 55.02 H new ATOM 0 HA GLN A 19 24.456 9.718 -12.392 1.00 21.22 H new ATOM 0 HB2 GLN A 19 22.099 10.504 -10.635 1.00 54.34 H new ATOM 0 HB3 GLN A 19 22.977 11.617 -11.665 1.00 54.34 H new ATOM 0 HG2 GLN A 19 21.593 9.129 -12.717 1.00 1.12 H new ATOM 0 HG3 GLN A 19 20.804 10.690 -12.607 1.00 1.12 H new ATOM 0 HE21 GLN A 19 22.664 8.751 -14.631 1.00 64.14 H new ATOM 0 HE22 GLN A 19 23.139 10.019 -15.765 1.00 64.14 H new ATOM 337 N LEU A 20 24.255 10.571 -9.207 1.00 1.15 N ATOM 338 CA LEU A 20 25.022 11.103 -8.085 1.00 54.21 C ATOM 339 C LEU A 20 25.769 9.989 -7.359 1.00 42.32 C ATOM 340 O LEU A 20 26.614 10.249 -6.501 1.00 52.35 O ATOM 341 CB LEU A 20 24.096 11.832 -7.109 1.00 61.03 C ATOM 342 CG LEU A 20 23.196 10.945 -6.249 1.00 33.03 C ATOM 343 CD1 LEU A 20 23.819 10.720 -4.880 1.00 64.51 C ATOM 344 CD2 LEU A 20 21.812 11.564 -6.111 1.00 62.40 C ATOM 0 H LEU A 20 23.255 10.478 -9.028 1.00 1.15 H new ATOM 0 HA LEU A 20 25.753 11.809 -8.479 1.00 54.21 H new ATOM 0 HB2 LEU A 20 24.708 12.444 -6.447 1.00 61.03 H new ATOM 0 HB3 LEU A 20 23.464 12.513 -7.679 1.00 61.03 H new ATOM 0 HG LEU A 20 23.093 9.978 -6.742 1.00 33.03 H new ATOM 0 HD11 LEU A 20 23.164 10.086 -4.282 1.00 64.51 H new ATOM 0 HD12 LEU A 20 24.787 10.233 -4.996 1.00 64.51 H new ATOM 0 HD13 LEU A 20 23.953 11.679 -4.379 1.00 64.51 H new ATOM 0 HD21 LEU A 20 21.185 10.919 -5.496 1.00 62.40 H new ATOM 0 HD22 LEU A 20 21.897 12.544 -5.641 1.00 62.40 H new ATOM 0 HD23 LEU A 20 21.362 11.673 -7.098 1.00 62.40 H new ATOM 356 N THR A 21 25.455 8.746 -7.710 1.00 14.11 N ATOM 357 CA THR A 21 26.097 7.592 -7.093 1.00 54.22 C ATOM 358 C THR A 21 26.948 6.831 -8.103 1.00 52.43 C ATOM 359 O THR A 21 27.969 6.242 -7.750 1.00 21.52 O ATOM 360 CB THR A 21 25.059 6.630 -6.485 1.00 73.04 C ATOM 361 OG1 THR A 21 24.316 7.296 -5.458 1.00 23.43 O ATOM 362 CG2 THR A 21 25.737 5.396 -5.910 1.00 32.22 C ATOM 0 H THR A 21 24.760 8.513 -8.419 1.00 14.11 H new ATOM 0 HA THR A 21 26.737 7.974 -6.298 1.00 54.22 H new ATOM 0 HB THR A 21 24.380 6.315 -7.277 1.00 73.04 H new ATOM 0 HG1 THR A 21 23.397 7.446 -5.764 1.00 23.43 H new ATOM 0 HG21 THR A 21 24.984 4.731 -5.486 1.00 32.22 H new ATOM 0 HG22 THR A 21 26.277 4.875 -6.701 1.00 32.22 H new ATOM 0 HG23 THR A 21 26.437 5.696 -5.130 1.00 32.22 H new ATOM 370 N TYR A 22 26.522 6.849 -9.361 1.00 53.33 N ATOM 371 CA TYR A 22 27.245 6.159 -10.423 1.00 14.20 C ATOM 372 C TYR A 22 28.714 6.571 -10.438 1.00 73.43 C ATOM 373 O TYR A 22 29.597 5.746 -10.671 1.00 43.51 O ATOM 374 CB TYR A 22 26.606 6.457 -11.781 1.00 31.14 C ATOM 375 CG TYR A 22 27.020 5.493 -12.869 1.00 62.12 C ATOM 376 CD1 TYR A 22 28.334 5.445 -13.318 1.00 25.40 C ATOM 377 CD2 TYR A 22 26.098 4.631 -13.450 1.00 11.23 C ATOM 378 CE1 TYR A 22 28.718 4.566 -14.313 1.00 33.02 C ATOM 379 CE2 TYR A 22 26.472 3.748 -14.444 1.00 4.41 C ATOM 380 CZ TYR A 22 27.783 3.720 -14.872 1.00 62.42 C ATOM 381 OH TYR A 22 28.160 2.843 -15.863 1.00 71.35 O ATOM 0 H TYR A 22 25.680 7.334 -9.670 1.00 53.33 H new ATOM 0 HA TYR A 22 27.189 5.088 -10.230 1.00 14.20 H new ATOM 0 HB2 TYR A 22 25.521 6.430 -11.677 1.00 31.14 H new ATOM 0 HB3 TYR A 22 26.872 7.470 -12.084 1.00 31.14 H new ATOM 0 HD1 TYR A 22 29.068 6.106 -12.882 1.00 25.40 H new ATOM 0 HD2 TYR A 22 25.070 4.652 -13.118 1.00 11.23 H new ATOM 0 HE1 TYR A 22 29.744 4.542 -14.651 1.00 33.02 H new ATOM 0 HE2 TYR A 22 25.743 3.084 -14.883 1.00 4.41 H new ATOM 0 HH TYR A 22 27.383 2.318 -16.148 1.00 71.35 H new ATOM 391 N GLU A 23 28.965 7.852 -10.188 1.00 24.32 N ATOM 392 CA GLU A 23 30.327 8.373 -10.173 1.00 0.21 C ATOM 393 C GLU A 23 31.167 7.672 -9.109 1.00 14.12 C ATOM 394 O GLU A 23 30.745 6.670 -8.530 1.00 0.21 O ATOM 395 CB GLU A 23 30.316 9.882 -9.917 1.00 63.24 C ATOM 396 CG GLU A 23 31.031 10.686 -10.990 1.00 64.12 C ATOM 397 CD GLU A 23 31.238 12.135 -10.593 1.00 23.53 C ATOM 398 OE1 GLU A 23 31.757 12.378 -9.483 1.00 63.34 O ATOM 399 OE2 GLU A 23 30.881 13.025 -11.392 1.00 40.21 O ATOM 0 H GLU A 23 28.244 8.547 -9.993 1.00 24.32 H new ATOM 0 HA GLU A 23 30.773 8.180 -11.148 1.00 0.21 H new ATOM 0 HB2 GLU A 23 29.283 10.223 -9.847 1.00 63.24 H new ATOM 0 HB3 GLU A 23 30.783 10.082 -8.953 1.00 63.24 H new ATOM 0 HG2 GLU A 23 31.998 10.228 -11.197 1.00 64.12 H new ATOM 0 HG3 GLU A 23 30.454 10.645 -11.914 1.00 64.12 H new