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= -0.0309 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 111:sc= 1.28 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.711 4.420 -11.365 1.00 73.24 N ATOM 134 CA VAL A 8 7.685 5.296 -12.004 1.00 4.34 C ATOM 135 C VAL A 8 9.022 5.258 -11.271 1.00 32.40 C ATOM 136 O VAL A 8 10.011 5.829 -11.732 1.00 74.31 O ATOM 137 CB VAL A 8 7.183 6.751 -12.055 1.00 53.25 C ATOM 138 CG1 VAL A 8 8.071 7.591 -12.960 1.00 40.34 C ATOM 139 CG2 VAL A 8 5.736 6.798 -12.522 1.00 53.23 C ATOM 0 HA VAL A 8 7.820 4.930 -13.022 1.00 4.34 H new ATOM 0 HB VAL A 8 7.231 7.169 -11.050 1.00 53.25 H new ATOM 0 HG11 VAL A 8 7.701 8.616 -12.984 1.00 40.34 H new ATOM 0 HG12 VAL A 8 9.092 7.583 -12.578 1.00 40.34 H new ATOM 0 HG13 VAL A 8 8.058 7.177 -13.968 1.00 40.34 H new ATOM 0 HG21 VAL A 8 5.397 7.833 -12.552 1.00 53.23 H new ATOM 0 HG22 VAL A 8 5.661 6.362 -13.518 1.00 53.23 H new ATOM 0 HG23 VAL A 8 5.112 6.232 -11.830 1.00 53.23 H new ATOM 149 N ILE A 9 9.044 4.581 -10.128 1.00 23.40 N ATOM 150 CA ILE A 9 10.260 4.466 -9.332 1.00 41.12 C ATOM 151 C ILE A 9 11.431 3.985 -10.183 1.00 34.01 C ATOM 152 O ILE A 9 12.584 4.320 -9.915 1.00 44.55 O ATOM 153 CB ILE A 9 10.069 3.500 -8.148 1.00 62.23 C ATOM 154 CG1 ILE A 9 11.371 3.367 -7.355 1.00 13.32 C ATOM 155 CG2 ILE A 9 9.604 2.139 -8.645 1.00 24.00 C ATOM 156 CD1 ILE A 9 11.876 4.680 -6.799 1.00 12.30 C ATOM 0 H ILE A 9 8.234 4.104 -9.732 1.00 23.40 H new ATOM 0 HA ILE A 9 10.479 5.461 -8.946 1.00 41.12 H new ATOM 0 HB ILE A 9 9.303 3.905 -7.487 1.00 62.23 H new ATOM 0 HG12 ILE A 9 11.216 2.669 -6.532 1.00 13.32 H new ATOM 0 HG13 ILE A 9 12.137 2.936 -7.999 1.00 13.32 H new ATOM 0 HG21 ILE A 9 9.473 1.467 -7.797 1.00 24.00 H new ATOM 0 HG22 ILE A 9 8.655 2.248 -9.171 1.00 24.00 H new ATOM 0 HG23 ILE A 9 10.350 1.725 -9.324 1.00 24.00 H new ATOM 0 HD11 ILE A 9 12.802 4.510 -6.249 1.00 12.30 H new ATOM 0 HD12 ILE A 9 12.063 5.374 -7.618 1.00 12.30 H new ATOM 0 HD13 ILE A 9 11.128 5.103 -6.129 1.00 12.30 H new ATOM 168 N TRP A 10 11.125 3.199 -11.209 1.00 21.02 N ATOM 169 CA TRP A 10 12.152 2.673 -12.101 1.00 22.12 C ATOM 170 C TRP A 10 12.964 3.804 -12.723 1.00 24.55 C ATOM 171 O TRP A 10 14.195 3.760 -12.741 1.00 3.04 O ATOM 172 CB TRP A 10 11.515 1.822 -13.200 1.00 72.32 C ATOM 173 CG TRP A 10 11.512 0.355 -12.890 1.00 44.40 C ATOM 174 CD1 TRP A 10 10.421 -0.431 -12.654 1.00 52.35 C ATOM 175 CD2 TRP A 10 12.656 -0.499 -12.780 1.00 70.10 C ATOM 176 NE1 TRP A 10 10.817 -1.723 -12.405 1.00 11.54 N ATOM 177 CE2 TRP A 10 12.183 -1.791 -12.477 1.00 1.24 C ATOM 178 CE3 TRP A 10 14.033 -0.299 -12.910 1.00 71.43 C ATOM 179 CZ2 TRP A 10 13.039 -2.874 -12.301 1.00 25.42 C ATOM 180 CZ3 TRP A 10 14.882 -1.376 -12.735 1.00 55.22 C ATOM 181 CH2 TRP A 10 14.383 -2.650 -12.434 1.00 32.20 C ATOM 0 H TRP A 10 10.175 2.912 -11.444 1.00 21.02 H new ATOM 0 HA TRP A 10 12.824 2.049 -11.512 1.00 22.12 H new ATOM 0 HB2 TRP A 10 10.489 2.155 -13.358 1.00 72.32 H new ATOM 0 HB3 TRP A 10 12.051 1.987 -14.134 1.00 72.32 H new ATOM 0 HD1 TRP A 10 9.397 -0.088 -12.662 1.00 52.35 H new ATOM 0 HE1 TRP A 10 10.195 -2.505 -12.200 1.00 11.54 H new ATOM 0 HE3 TRP A 10 14.427 0.679 -13.143 1.00 71.43 H new ATOM 0 HZ2 TRP A 10 12.656 -3.857 -12.068 1.00 25.42 H new ATOM 0 HZ3 TRP A 10 15.948 -1.233 -12.832 1.00 55.22 H new ATOM 0 HH2 TRP A 10 15.072 -3.471 -12.304 1.00 32.20 H new ATOM 192 N LEU A 11 12.269 4.815 -13.231 1.00 64.12 N ATOM 193 CA LEU A 11 12.927 5.958 -13.854 1.00 40.41 C ATOM 194 C LEU A 11 13.542 6.874 -12.800 1.00 73.22 C ATOM 195 O LEU A 11 14.558 7.525 -13.045 1.00 55.01 O ATOM 196 CB LEU A 11 11.929 6.743 -14.708 1.00 22.20 C ATOM 197 CG LEU A 11 11.717 6.231 -16.133 1.00 60.40 C ATOM 198 CD1 LEU A 11 10.474 6.857 -16.746 1.00 31.23 C ATOM 199 CD2 LEU A 11 12.940 6.519 -16.991 1.00 41.31 C ATOM 0 H LEU A 11 11.250 4.867 -13.224 1.00 64.12 H new ATOM 0 HA LEU A 11 13.726 5.582 -14.493 1.00 40.41 H new ATOM 0 HB2 LEU A 11 10.966 6.745 -14.197 1.00 22.20 H new ATOM 0 HB3 LEU A 11 12.263 7.779 -14.761 1.00 22.20 H new ATOM 0 HG LEU A 11 11.573 5.151 -16.093 1.00 60.40 H new ATOM 0 HD11 LEU A 11 10.339 6.481 -17.760 1.00 31.23 H new ATOM 0 HD12 LEU A 11 9.602 6.599 -16.145 1.00 31.23 H new ATOM 0 HD13 LEU A 11 10.588 7.941 -16.773 1.00 31.23 H new ATOM 0 HD21 LEU A 11 12.771 6.148 -18.002 1.00 41.31 H new ATOM 0 HD22 LEU A 11 13.116 7.594 -17.024 1.00 41.31 H new ATOM 0 HD23 LEU A 11 13.810 6.022 -16.563 1.00 41.31 H new ATOM 211 N TYR A 12 12.921 6.917 -11.627 1.00 34.22 N ATOM 212 CA TYR A 12 13.406 7.752 -10.535 1.00 43.30 C ATOM 213 C TYR A 12 14.615 7.114 -9.857 1.00 40.40 C ATOM 214 O TYR A 12 15.316 7.760 -9.078 1.00 64.12 O ATOM 215 CB TYR A 12 12.296 7.984 -9.509 1.00 55.23 C ATOM 216 CG TYR A 12 11.095 8.713 -10.071 1.00 24.44 C ATOM 217 CD1 TYR A 12 11.245 9.687 -11.050 1.00 15.14 C ATOM 218 CD2 TYR A 12 9.812 8.425 -9.622 1.00 52.45 C ATOM 219 CE1 TYR A 12 10.151 10.356 -11.565 1.00 32.45 C ATOM 220 CE2 TYR A 12 8.712 9.088 -10.133 1.00 21.22 C ATOM 221 CZ TYR A 12 8.887 10.052 -11.103 1.00 52.32 C ATOM 222 OH TYR A 12 7.795 10.715 -11.615 1.00 34.03 O ATOM 0 H TYR A 12 12.080 6.383 -11.408 1.00 34.22 H new ATOM 0 HA TYR A 12 13.710 8.711 -10.954 1.00 43.30 H new ATOM 0 HB2 TYR A 12 11.973 7.022 -9.111 1.00 55.23 H new ATOM 0 HB3 TYR A 12 12.699 8.555 -8.673 1.00 55.23 H new ATOM 0 HD1 TYR A 12 12.233 9.925 -11.415 1.00 15.14 H new ATOM 0 HD2 TYR A 12 9.672 7.671 -8.862 1.00 52.45 H new ATOM 0 HE1 TYR A 12 10.285 11.112 -12.324 1.00 32.45 H new ATOM 0 HE2 TYR A 12 7.721 8.852 -9.774 1.00 21.22 H new ATOM 0 HH TYR A 12 6.979 10.383 -11.185 1.00 34.03 H new ATOM 232 N SER A 13 14.852 5.842 -10.160 1.00 42.20 N ATOM 233 CA SER A 13 15.974 5.114 -9.578 1.00 51.24 C ATOM 234 C SER A 13 16.858 4.517 -10.669 1.00 32.40 C ATOM 235 O SER A 13 17.550 3.524 -10.447 1.00 63.22 O ATOM 236 CB SER A 13 15.466 4.006 -8.654 1.00 12.22 C ATOM 237 OG SER A 13 16.163 4.012 -7.420 1.00 72.00 O ATOM 0 H SER A 13 14.283 5.294 -10.805 1.00 42.20 H new ATOM 0 HA SER A 13 16.570 5.817 -8.996 1.00 51.24 H new ATOM 0 HB2 SER A 13 14.399 4.139 -8.473 1.00 12.22 H new ATOM 0 HB3 SER A 13 15.589 3.038 -9.140 1.00 12.22 H new ATOM 0 HG SER A 13 15.819 3.296 -6.846 1.00 72.00 H new ATOM 243 N ALA A 14 16.828 5.129 -11.848 1.00 12.31 N ATOM 244 CA ALA A 14 17.627 4.660 -12.973 1.00 51.31 C ATOM 245 C ALA A 14 18.618 5.727 -13.425 1.00 51.43 C ATOM 246 O ALA A 14 19.706 5.414 -13.909 1.00 31.43 O ATOM 247 CB ALA A 14 16.724 4.252 -14.128 1.00 2.31 C ATOM 0 H ALA A 14 16.259 5.951 -12.049 1.00 12.31 H new ATOM 0 HA ALA A 14 18.195 3.789 -12.645 1.00 51.31 H new ATOM 0 HB1 ALA A 14 17.334 3.904 -14.961 1.00 2.31 H new ATOM 0 HB2 ALA A 14 16.060 3.451 -13.805 1.00 2.31 H new ATOM 0 HB3 ALA A 14 16.130 5.109 -14.446 1.00 2.31 H new ATOM 253 N PHE A 15 18.235 6.990 -13.266 1.00 74.20 N ATOM 254 CA PHE A 15 19.089 8.104 -13.660 1.00 22.23 C ATOM 255 C PHE A 15 20.113 8.414 -12.572 1.00 44.41 C ATOM 256 O PHE A 15 20.920 9.335 -12.708 1.00 75.14 O ATOM 257 CB PHE A 15 18.243 9.346 -13.949 1.00 65.42 C ATOM 258 CG PHE A 15 18.184 9.704 -15.407 1.00 20.04 C ATOM 259 CD1 PHE A 15 17.553 8.869 -16.314 1.00 33.51 C ATOM 260 CD2 PHE A 15 18.760 10.876 -15.869 1.00 40.14 C ATOM 261 CE1 PHE A 15 17.496 9.195 -17.656 1.00 11.53 C ATOM 262 CE2 PHE A 15 18.706 11.209 -17.210 1.00 30.52 C ATOM 263 CZ PHE A 15 18.074 10.367 -18.104 1.00 63.43 C ATOM 0 H PHE A 15 17.338 7.267 -12.867 1.00 74.20 H new ATOM 0 HA PHE A 15 19.622 7.818 -14.566 1.00 22.23 H new ATOM 0 HB2 PHE A 15 17.230 9.179 -13.582 1.00 65.42 H new ATOM 0 HB3 PHE A 15 18.649 10.190 -13.392 1.00 65.42 H new ATOM 0 HD1 PHE A 15 17.100 7.952 -15.968 1.00 33.51 H new ATOM 0 HD2 PHE A 15 19.257 11.537 -15.174 1.00 40.14 H new ATOM 0 HE1 PHE A 15 17.001 8.535 -18.353 1.00 11.53 H new ATOM 0 HE2 PHE A 15 19.157 12.126 -17.558 1.00 30.52 H new ATOM 0 HZ PHE A 15 18.032 10.625 -19.152 1.00 63.43 H new ATOM 273 N ARG A 16 20.074 7.640 -11.493 1.00 5.24 N ATOM 274 CA ARG A 16 20.997 7.833 -10.380 1.00 42.05 C ATOM 275 C ARG A 16 21.958 6.654 -10.261 1.00 23.13 C ATOM 276 O ARG A 16 23.159 6.836 -10.067 1.00 4.12 O ATOM 277 CB ARG A 16 20.223 8.009 -9.073 1.00 24.24 C ATOM 278 CG ARG A 16 20.787 9.097 -8.173 1.00 73.11 C ATOM 279 CD ARG A 16 19.823 10.266 -8.042 1.00 60.12 C ATOM 280 NE ARG A 16 19.821 11.110 -9.234 1.00 4.00 N ATOM 281 CZ ARG A 16 20.792 11.968 -9.528 1.00 70.12 C ATOM 282 NH1 ARG A 16 21.837 12.094 -8.722 1.00 13.24 N ATOM 283 NH2 ARG A 16 20.719 12.701 -10.632 1.00 12.45 N ATOM 0 H ARG A 16 19.414 6.873 -11.365 1.00 5.24 H new ATOM 0 HA ARG A 16 21.578 8.735 -10.574 1.00 42.05 H new ATOM 0 HB2 ARG A 16 19.184 8.243 -9.305 1.00 24.24 H new ATOM 0 HB3 ARG A 16 20.223 7.064 -8.530 1.00 24.24 H new ATOM 0 HG2 ARG A 16 20.995 8.683 -7.186 1.00 73.11 H new ATOM 0 HG3 ARG A 16 21.736 9.450 -8.577 1.00 73.11 H new ATOM 0 HD2 ARG A 16 18.816 9.888 -7.864 1.00 60.12 H new ATOM 0 HD3 ARG A 16 20.096 10.866 -7.174 1.00 60.12 H new ATOM 0 HE ARG A 16 19.031 11.037 -9.876 1.00 4.00 H new ATOM 0 HH11 ARG A 16 21.897 11.531 -7.873 1.00 13.24 H new ATOM 0 HH12 ARG A 16 22.581 12.754 -8.951 1.00 13.24 H new ATOM 0 HH21 ARG A 16 19.917 12.606 -11.255 1.00 12.45 H new ATOM 0 HH22 ARG A 16 21.465 13.360 -10.857 1.00 12.45 H new ATOM 297 N GLY A 17 21.420 5.444 -10.377 1.00 71.33 N ATOM 298 CA GLY A 17 22.243 4.253 -10.279 1.00 23.23 C ATOM 299 C GLY A 17 22.785 3.810 -11.623 1.00 70.43 C ATOM 300 O GLY A 17 23.249 2.679 -11.772 1.00 32.11 O ATOM 0 H GLY A 17 20.428 5.267 -10.537 1.00 71.33 H new ATOM 0 HA2 GLY A 17 23.075 4.445 -9.601 1.00 23.23 H new ATOM 0 HA3 GLY A 17 21.656 3.445 -9.843 1.00 23.23 H new ATOM 304 N VAL A 18 22.725 4.702 -12.607 1.00 21.40 N ATOM 305 CA VAL A 18 23.213 4.396 -13.947 1.00 10.44 C ATOM 306 C VAL A 18 23.838 5.625 -14.597 1.00 41.31 C ATOM 307 O VAL A 18 24.116 5.631 -15.796 1.00 21.31 O ATOM 308 CB VAL A 18 22.081 3.871 -14.850 1.00 24.33 C ATOM 309 CG1 VAL A 18 22.655 3.187 -16.082 1.00 1.24 C ATOM 310 CG2 VAL A 18 21.179 2.922 -14.075 1.00 63.10 C ATOM 0 H VAL A 18 22.343 5.642 -12.502 1.00 21.40 H new ATOM 0 HA VAL A 18 23.971 3.620 -13.839 1.00 10.44 H new ATOM 0 HB VAL A 18 21.480 4.718 -15.181 1.00 24.33 H new ATOM 0 HG11 VAL A 18 21.841 2.822 -16.708 1.00 1.24 H new ATOM 0 HG12 VAL A 18 23.256 3.899 -16.647 1.00 1.24 H new ATOM 0 HG13 VAL A 18 23.280 2.348 -15.775 1.00 1.24 H new ATOM 0 HG21 VAL A 18 20.385 2.560 -14.728 1.00 63.10 H new ATOM 0 HG22 VAL A 18 21.765 2.077 -13.714 1.00 63.10 H new ATOM 0 HG23 VAL A 18 20.740 3.448 -13.227 1.00 63.10 H new ATOM 320 N GLN A 19 24.057 6.664 -13.798 1.00 13.52 N ATOM 321 CA GLN A 19 24.649 7.900 -14.297 1.00 23.15 C ATOM 322 C GLN A 19 25.744 8.396 -13.358 1.00 12.43 C ATOM 323 O GLN A 19 26.933 8.262 -13.648 1.00 24.24 O ATOM 324 CB GLN A 19 23.575 8.976 -14.460 1.00 74.04 C ATOM 325 CG GLN A 19 24.127 10.329 -14.879 1.00 61.22 C ATOM 326 CD GLN A 19 23.036 11.346 -15.151 1.00 4.14 C ATOM 327 OE1 GLN A 19 22.585 11.501 -16.286 1.00 13.24 O ATOM 328 NE2 GLN A 19 22.606 12.046 -14.107 1.00 45.13 N ATOM 0 H GLN A 19 23.834 6.675 -12.803 1.00 13.52 H new ATOM 0 HA GLN A 19 25.095 7.693 -15.270 1.00 23.15 H new ATOM 0 HB2 GLN A 19 22.849 8.643 -15.202 1.00 74.04 H new ATOM 0 HB3 GLN A 19 23.039 9.088 -13.518 1.00 74.04 H new ATOM 0 HG2 GLN A 19 24.784 10.707 -14.096 1.00 61.22 H new ATOM 0 HG3 GLN A 19 24.736 10.207 -15.775 1.00 61.22 H new ATOM 0 HE21 GLN A 19 23.009 11.884 -13.184 1.00 45.13 H new ATOM 0 HE22 GLN A 19 21.873 12.745 -14.229 1.00 45.13 H new ATOM 337 N LEU A 20 25.335 8.971 -12.232 1.00 52.10 N ATOM 338 CA LEU A 20 26.281 9.489 -11.250 1.00 31.45 C ATOM 339 C LEU A 20 26.915 8.353 -10.453 1.00 35.32 C ATOM 340 O LEU A 20 27.943 8.535 -9.801 1.00 23.13 O ATOM 341 CB LEU A 20 25.580 10.463 -10.301 1.00 72.22 C ATOM 342 CG LEU A 20 26.473 11.507 -9.631 1.00 3.12 C ATOM 343 CD1 LEU A 20 26.076 12.909 -10.067 1.00 71.31 C ATOM 344 CD2 LEU A 20 26.401 11.377 -8.116 1.00 42.43 C ATOM 0 H LEU A 20 24.355 9.090 -11.977 1.00 52.10 H new ATOM 0 HA LEU A 20 27.070 10.017 -11.786 1.00 31.45 H new ATOM 0 HB2 LEU A 20 24.801 10.984 -10.858 1.00 72.22 H new ATOM 0 HB3 LEU A 20 25.083 9.885 -9.522 1.00 72.22 H new ATOM 0 HG LEU A 20 27.502 11.330 -9.943 1.00 3.12 H new ATOM 0 HD11 LEU A 20 26.723 13.638 -9.580 1.00 71.31 H new ATOM 0 HD12 LEU A 20 26.180 12.997 -11.148 1.00 71.31 H new ATOM 0 HD13 LEU A 20 25.040 13.098 -9.786 1.00 71.31 H new ATOM 0 HD21 LEU A 20 27.043 12.128 -7.655 1.00 42.43 H new ATOM 0 HD22 LEU A 20 25.373 11.527 -7.786 1.00 42.43 H new ATOM 0 HD23 LEU A 20 26.736 10.383 -7.820 1.00 42.43 H new ATOM 356 N THR A 21 26.295 7.178 -10.511 1.00 73.02 N ATOM 357 CA THR A 21 26.798 6.012 -9.797 1.00 30.15 C ATOM 358 C THR A 21 27.404 4.997 -10.759 1.00 24.24 C ATOM 359 O THR A 21 28.247 4.187 -10.372 1.00 4.03 O ATOM 360 CB THR A 21 25.684 5.328 -8.982 1.00 53.10 C ATOM 361 OG1 THR A 21 24.938 6.309 -8.253 1.00 33.14 O ATOM 362 CG2 THR A 21 26.267 4.307 -8.017 1.00 64.13 C ATOM 0 H THR A 21 25.443 7.009 -11.046 1.00 73.02 H new ATOM 0 HA THR A 21 27.570 6.368 -9.115 1.00 30.15 H new ATOM 0 HB THR A 21 25.022 4.810 -9.677 1.00 53.10 H new ATOM 0 HG1 THR A 21 24.035 6.378 -8.627 1.00 33.14 H new ATOM 0 HG21 THR A 21 25.461 3.838 -7.453 1.00 64.13 H new ATOM 0 HG22 THR A 21 26.809 3.545 -8.577 1.00 64.13 H new ATOM 0 HG23 THR A 21 26.949 4.805 -7.328 1.00 64.13 H new ATOM 370 N TYR A 22 26.971 5.046 -12.013 1.00 62.13 N ATOM 371 CA TYR A 22 27.471 4.129 -13.031 1.00 33.22 C ATOM 372 C TYR A 22 28.988 4.231 -13.159 1.00 34.44 C ATOM 373 O TYR A 22 29.681 3.220 -13.264 1.00 22.30 O ATOM 374 CB TYR A 22 26.813 4.424 -14.380 1.00 62.41 C ATOM 375 CG TYR A 22 27.484 3.731 -15.545 1.00 2.32 C ATOM 376 CD1 TYR A 22 27.620 2.349 -15.572 1.00 20.33 C ATOM 377 CD2 TYR A 22 27.983 4.459 -16.618 1.00 3.44 C ATOM 378 CE1 TYR A 22 28.233 1.712 -16.633 1.00 70.34 C ATOM 379 CE2 TYR A 22 28.596 3.831 -17.684 1.00 63.21 C ATOM 380 CZ TYR A 22 28.719 2.457 -17.687 1.00 71.03 C ATOM 381 OH TYR A 22 29.330 1.827 -18.747 1.00 43.21 O ATOM 0 H TYR A 22 26.275 5.711 -12.350 1.00 62.13 H new ATOM 0 HA TYR A 22 27.218 3.114 -12.725 1.00 33.22 H new ATOM 0 HB2 TYR A 22 25.767 4.118 -14.339 1.00 62.41 H new ATOM 0 HB3 TYR A 22 26.824 5.500 -14.553 1.00 62.41 H new ATOM 0 HD1 TYR A 22 27.240 1.762 -14.749 1.00 20.33 H new ATOM 0 HD2 TYR A 22 27.890 5.535 -16.618 1.00 3.44 H new ATOM 0 HE1 TYR A 22 28.331 0.636 -16.637 1.00 70.34 H new ATOM 0 HE2 TYR A 22 28.977 4.412 -18.511 1.00 63.21 H new ATOM 0 HH TYR A 22 29.614 2.495 -19.405 1.00 43.21 H new ATOM 391 N GLU A 23 29.495 5.459 -13.148 1.00 13.55 N ATOM 392 CA GLU A 23 30.929 5.694 -13.262 1.00 43.13 C ATOM 393 C GLU A 23 31.700 4.859 -12.244 1.00 3.53 C ATOM 394 O GLU A 23 32.596 4.094 -12.602 1.00 1.11 O ATOM 395 CB GLU A 23 31.243 7.178 -13.064 1.00 43.51 C ATOM 396 CG GLU A 23 31.933 7.819 -14.257 1.00 1.23 C ATOM 397 CD GLU A 23 33.403 7.456 -14.345 1.00 74.23 C ATOM 398 OE1 GLU A 23 33.839 6.559 -13.594 1.00 10.34 O ATOM 399 OE2 GLU A 23 34.116 8.068 -15.167 1.00 41.42 O ATOM 0 H GLU A 23 28.934 6.307 -13.061 1.00 13.55 H new ATOM 0 HA GLU A 23 31.241 5.395 -14.262 1.00 43.13 H new ATOM 0 HB2 GLU A 23 30.315 7.713 -12.861 1.00 43.51 H new ATOM 0 HB3 GLU A 23 31.876 7.292 -12.184 1.00 43.51 H new ATOM 0 HG2 GLU A 23 31.430 7.508 -15.173 1.00 1.23 H new ATOM 0 HG3 GLU A 23 31.833 8.902 -14.191 1.00 1.23 H new