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= -0.0184 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 21 THR OG1 : rot 72:sc= 0.535 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 7.100 2.914 -12.224 1.00 35.21 N ATOM 134 CA VAL A 8 7.973 3.962 -12.739 1.00 34.21 C ATOM 135 C VAL A 8 8.992 4.392 -11.690 1.00 41.43 C ATOM 136 O VAL A 8 9.893 5.182 -11.974 1.00 4.01 O ATOM 137 CB VAL A 8 7.165 5.193 -13.190 1.00 43.43 C ATOM 138 CG1 VAL A 8 8.048 6.152 -13.975 1.00 53.20 C ATOM 139 CG2 VAL A 8 5.961 4.767 -14.016 1.00 10.10 C ATOM 0 HA VAL A 8 8.496 3.545 -13.600 1.00 34.21 H new ATOM 0 HB VAL A 8 6.802 5.713 -12.303 1.00 43.43 H new ATOM 0 HG11 VAL A 8 7.460 7.016 -14.286 1.00 53.20 H new ATOM 0 HG12 VAL A 8 8.875 6.483 -13.346 1.00 53.20 H new ATOM 0 HG13 VAL A 8 8.442 5.645 -14.856 1.00 53.20 H new ATOM 0 HG21 VAL A 8 5.402 5.650 -14.326 1.00 10.10 H new ATOM 0 HG22 VAL A 8 6.299 4.223 -14.898 1.00 10.10 H new ATOM 0 HG23 VAL A 8 5.318 4.122 -13.417 1.00 10.10 H new ATOM 149 N ILE A 9 8.844 3.868 -10.478 1.00 55.15 N ATOM 150 CA ILE A 9 9.753 4.197 -9.388 1.00 14.23 C ATOM 151 C ILE A 9 11.206 4.014 -9.809 1.00 45.05 C ATOM 152 O ILE A 9 12.091 4.741 -9.356 1.00 71.35 O ATOM 153 CB ILE A 9 9.477 3.331 -8.145 1.00 24.54 C ATOM 154 CG1 ILE A 9 10.402 3.739 -6.996 1.00 40.31 C ATOM 155 CG2 ILE A 9 9.656 1.857 -8.477 1.00 31.44 C ATOM 156 CD1 ILE A 9 10.145 5.139 -6.482 1.00 70.43 C ATOM 0 H ILE A 9 8.103 3.214 -10.226 1.00 55.15 H new ATOM 0 HA ILE A 9 9.580 5.244 -9.138 1.00 14.23 H new ATOM 0 HB ILE A 9 8.446 3.491 -7.831 1.00 24.54 H new ATOM 0 HG12 ILE A 9 10.283 3.032 -6.175 1.00 40.31 H new ATOM 0 HG13 ILE A 9 11.437 3.668 -7.330 1.00 40.31 H new ATOM 0 HG21 ILE A 9 9.458 1.257 -7.589 1.00 31.44 H new ATOM 0 HG22 ILE A 9 8.961 1.575 -9.268 1.00 31.44 H new ATOM 0 HG23 ILE A 9 10.678 1.681 -8.813 1.00 31.44 H new ATOM 0 HD11 ILE A 9 10.836 5.361 -5.669 1.00 70.43 H new ATOM 0 HD12 ILE A 9 10.293 5.856 -7.290 1.00 70.43 H new ATOM 0 HD13 ILE A 9 9.121 5.210 -6.117 1.00 70.43 H new ATOM 168 N TRP A 10 11.446 3.040 -10.680 1.00 54.32 N ATOM 169 CA TRP A 10 12.793 2.763 -11.165 1.00 71.32 C ATOM 170 C TRP A 10 13.435 4.021 -11.738 1.00 41.14 C ATOM 171 O TRP A 10 14.586 4.336 -11.434 1.00 45.23 O ATOM 172 CB TRP A 10 12.758 1.663 -12.228 1.00 41.52 C ATOM 173 CG TRP A 10 13.063 0.301 -11.684 1.00 20.22 C ATOM 174 CD1 TRP A 10 12.212 -0.766 -11.620 1.00 1.51 C ATOM 175 CD2 TRP A 10 14.305 -0.141 -11.125 1.00 42.41 C ATOM 176 NE1 TRP A 10 12.851 -1.843 -11.055 1.00 74.31 N ATOM 177 CE2 TRP A 10 14.136 -1.486 -10.744 1.00 12.03 C ATOM 178 CE3 TRP A 10 15.544 0.469 -10.912 1.00 25.11 C ATOM 179 CZ2 TRP A 10 15.159 -2.229 -10.161 1.00 1.41 C ATOM 180 CZ3 TRP A 10 16.559 -0.269 -10.333 1.00 60.51 C ATOM 181 CH2 TRP A 10 16.362 -1.607 -9.964 1.00 10.33 C ATOM 0 H TRP A 10 10.725 2.429 -11.065 1.00 54.32 H new ATOM 0 HA TRP A 10 13.394 2.424 -10.321 1.00 71.32 H new ATOM 0 HB2 TRP A 10 11.772 1.648 -12.693 1.00 41.52 H new ATOM 0 HB3 TRP A 10 13.476 1.902 -13.012 1.00 41.52 H new ATOM 0 HD1 TRP A 10 11.188 -0.763 -11.963 1.00 1.51 H new ATOM 0 HE1 TRP A 10 12.435 -2.760 -10.893 1.00 74.31 H new ATOM 0 HE3 TRP A 10 15.706 1.499 -11.195 1.00 25.11 H new ATOM 0 HZ2 TRP A 10 15.009 -3.259 -9.874 1.00 1.41 H new ATOM 0 HZ3 TRP A 10 17.520 0.193 -10.162 1.00 60.51 H new ATOM 0 HH2 TRP A 10 17.176 -2.158 -9.515 1.00 10.33 H new ATOM 192 N LEU A 11 12.685 4.737 -12.568 1.00 40.44 N ATOM 193 CA LEU A 11 13.182 5.963 -13.184 1.00 71.02 C ATOM 194 C LEU A 11 13.175 7.116 -12.185 1.00 63.34 C ATOM 195 O LEU A 11 14.016 8.013 -12.252 1.00 54.21 O ATOM 196 CB LEU A 11 12.332 6.325 -14.404 1.00 3.03 C ATOM 197 CG LEU A 11 12.518 5.441 -15.638 1.00 4.34 C ATOM 198 CD1 LEU A 11 11.181 5.176 -16.311 1.00 12.20 C ATOM 199 CD2 LEU A 11 13.491 6.087 -16.614 1.00 74.23 C ATOM 0 H LEU A 11 11.731 4.490 -12.830 1.00 40.44 H new ATOM 0 HA LEU A 11 14.210 5.789 -13.503 1.00 71.02 H new ATOM 0 HB2 LEU A 11 11.282 6.292 -14.113 1.00 3.03 H new ATOM 0 HB3 LEU A 11 12.553 7.355 -14.683 1.00 3.03 H new ATOM 0 HG LEU A 11 12.935 4.486 -15.319 1.00 4.34 H new ATOM 0 HD11 LEU A 11 11.333 4.545 -17.187 1.00 12.20 H new ATOM 0 HD12 LEU A 11 10.515 4.671 -15.611 1.00 12.20 H new ATOM 0 HD13 LEU A 11 10.734 6.122 -16.618 1.00 12.20 H new ATOM 0 HD21 LEU A 11 13.612 5.445 -17.486 1.00 74.23 H new ATOM 0 HD22 LEU A 11 13.102 7.056 -16.928 1.00 74.23 H new ATOM 0 HD23 LEU A 11 14.457 6.224 -16.128 1.00 74.23 H new ATOM 211 N TYR A 12 12.224 7.083 -11.259 1.00 52.51 N ATOM 212 CA TYR A 12 12.108 8.126 -10.246 1.00 33.40 C ATOM 213 C TYR A 12 13.125 7.915 -9.129 1.00 31.24 C ATOM 214 O TYR A 12 13.226 8.723 -8.206 1.00 4.03 O ATOM 215 CB TYR A 12 10.693 8.146 -9.665 1.00 53.44 C ATOM 216 CG TYR A 12 9.622 8.446 -10.690 1.00 61.23 C ATOM 217 CD1 TYR A 12 9.863 9.323 -11.740 1.00 42.21 C ATOM 218 CD2 TYR A 12 8.369 7.850 -10.609 1.00 43.01 C ATOM 219 CE1 TYR A 12 8.888 9.600 -12.678 1.00 53.11 C ATOM 220 CE2 TYR A 12 7.388 8.120 -11.544 1.00 22.15 C ATOM 221 CZ TYR A 12 7.652 8.996 -12.576 1.00 30.13 C ATOM 222 OH TYR A 12 6.678 9.268 -13.509 1.00 30.01 O ATOM 0 H TYR A 12 11.522 6.346 -11.188 1.00 52.51 H new ATOM 0 HA TYR A 12 12.312 9.085 -10.723 1.00 33.40 H new ATOM 0 HB2 TYR A 12 10.484 7.180 -9.206 1.00 53.44 H new ATOM 0 HB3 TYR A 12 10.645 8.893 -8.872 1.00 53.44 H new ATOM 0 HD1 TYR A 12 10.830 9.797 -11.824 1.00 42.21 H new ATOM 0 HD2 TYR A 12 8.159 7.164 -9.802 1.00 43.01 H new ATOM 0 HE1 TYR A 12 9.092 10.286 -13.487 1.00 53.11 H new ATOM 0 HE2 TYR A 12 6.420 7.648 -11.467 1.00 22.15 H new ATOM 0 HH TYR A 12 5.868 8.761 -13.293 1.00 30.01 H new ATOM 232 N SER A 13 13.877 6.823 -9.220 1.00 72.51 N ATOM 233 CA SER A 13 14.885 6.502 -8.216 1.00 54.02 C ATOM 234 C SER A 13 16.187 6.060 -8.876 1.00 63.00 C ATOM 235 O SER A 13 16.923 5.237 -8.333 1.00 32.54 O ATOM 236 CB SER A 13 14.374 5.403 -7.283 1.00 32.32 C ATOM 237 OG SER A 13 14.582 5.749 -5.925 1.00 11.43 O ATOM 0 H SER A 13 13.807 6.145 -9.979 1.00 72.51 H new ATOM 0 HA SER A 13 15.081 7.402 -7.633 1.00 54.02 H new ATOM 0 HB2 SER A 13 13.312 5.236 -7.460 1.00 32.32 H new ATOM 0 HB3 SER A 13 14.885 4.466 -7.505 1.00 32.32 H new ATOM 0 HG SER A 13 14.245 5.031 -5.349 1.00 11.43 H new ATOM 243 N ALA A 14 16.465 6.614 -10.052 1.00 23.23 N ATOM 244 CA ALA A 14 17.679 6.279 -10.786 1.00 3.22 C ATOM 245 C ALA A 14 18.482 7.532 -11.120 1.00 54.12 C ATOM 246 O ALA A 14 19.711 7.528 -11.062 1.00 64.34 O ATOM 247 CB ALA A 14 17.334 5.516 -12.056 1.00 44.22 C ATOM 0 H ALA A 14 15.866 7.297 -10.516 1.00 23.23 H new ATOM 0 HA ALA A 14 18.295 5.644 -10.150 1.00 3.22 H new ATOM 0 HB1 ALA A 14 18.250 5.272 -12.594 1.00 44.22 H new ATOM 0 HB2 ALA A 14 16.810 4.596 -11.797 1.00 44.22 H new ATOM 0 HB3 ALA A 14 16.695 6.132 -12.688 1.00 44.22 H new ATOM 253 N PHE A 15 17.778 8.604 -11.471 1.00 20.52 N ATOM 254 CA PHE A 15 18.425 9.864 -11.816 1.00 63.35 C ATOM 255 C PHE A 15 19.337 10.334 -10.687 1.00 43.32 C ATOM 256 O PHE A 15 20.367 10.964 -10.928 1.00 64.14 O ATOM 257 CB PHE A 15 17.375 10.935 -12.119 1.00 63.31 C ATOM 258 CG PHE A 15 16.673 11.448 -10.895 1.00 11.42 C ATOM 259 CD1 PHE A 15 15.549 10.804 -10.403 1.00 42.20 C ATOM 260 CD2 PHE A 15 17.136 12.576 -10.236 1.00 62.02 C ATOM 261 CE1 PHE A 15 14.901 11.274 -9.276 1.00 53.04 C ATOM 262 CE2 PHE A 15 16.492 13.050 -9.109 1.00 42.20 C ATOM 263 CZ PHE A 15 15.372 12.399 -8.629 1.00 44.23 C ATOM 0 H PHE A 15 16.760 8.625 -11.524 1.00 20.52 H new ATOM 0 HA PHE A 15 19.033 9.700 -12.706 1.00 63.35 H new ATOM 0 HB2 PHE A 15 17.856 11.770 -12.629 1.00 63.31 H new ATOM 0 HB3 PHE A 15 16.636 10.524 -12.807 1.00 63.31 H new ATOM 0 HD1 PHE A 15 15.175 9.925 -10.906 1.00 42.20 H new ATOM 0 HD2 PHE A 15 18.010 13.090 -10.608 1.00 62.02 H new ATOM 0 HE1 PHE A 15 14.027 10.762 -8.902 1.00 53.04 H new ATOM 0 HE2 PHE A 15 16.864 13.929 -8.604 1.00 42.20 H new ATOM 0 HZ PHE A 15 14.866 12.769 -7.750 1.00 44.23 H new ATOM 273 N ARG A 16 18.950 10.025 -9.454 1.00 63.51 N ATOM 274 CA ARG A 16 19.731 10.417 -8.287 1.00 62.31 C ATOM 275 C ARG A 16 20.913 9.474 -8.082 1.00 63.10 C ATOM 276 O ARG A 16 21.981 9.889 -7.633 1.00 32.10 O ATOM 277 CB ARG A 16 18.850 10.426 -7.037 1.00 13.12 C ATOM 278 CG ARG A 16 18.608 11.817 -6.473 1.00 34.42 C ATOM 279 CD ARG A 16 17.622 11.784 -5.315 1.00 41.31 C ATOM 280 NE ARG A 16 16.357 11.159 -5.691 1.00 13.32 N ATOM 281 CZ ARG A 16 15.335 11.009 -4.856 1.00 12.15 C ATOM 282 NH1 ARG A 16 15.429 11.437 -3.604 1.00 74.11 N ATOM 283 NH2 ARG A 16 14.216 10.430 -5.272 1.00 13.22 N ATOM 0 H ARG A 16 18.100 9.504 -9.237 1.00 63.51 H new ATOM 0 HA ARG A 16 20.116 11.422 -8.460 1.00 62.31 H new ATOM 0 HB2 ARG A 16 17.890 9.968 -7.276 1.00 13.12 H new ATOM 0 HB3 ARG A 16 19.316 9.808 -6.270 1.00 13.12 H new ATOM 0 HG2 ARG A 16 19.553 12.244 -6.136 1.00 34.42 H new ATOM 0 HG3 ARG A 16 18.226 12.468 -7.259 1.00 34.42 H new ATOM 0 HD2 ARG A 16 18.062 11.239 -4.480 1.00 41.31 H new ATOM 0 HD3 ARG A 16 17.435 12.801 -4.969 1.00 41.31 H new ATOM 0 HE ARG A 16 16.252 10.819 -6.647 1.00 13.32 H new ATOM 0 HH11 ARG A 16 16.288 11.883 -3.280 1.00 74.11 H new ATOM 0 HH12 ARG A 16 14.643 11.321 -2.965 1.00 74.11 H new ATOM 0 HH21 ARG A 16 14.140 10.099 -6.234 1.00 13.22 H new ATOM 0 HH22 ARG A 16 13.432 10.315 -4.630 1.00 13.22 H new ATOM 297 N GLY A 17 20.714 8.202 -8.414 1.00 71.11 N ATOM 298 CA GLY A 17 21.771 7.220 -8.259 1.00 3.24 C ATOM 299 C GLY A 17 22.490 6.931 -9.561 1.00 70.25 C ATOM 300 O GLY A 17 23.155 5.904 -9.697 1.00 63.13 O ATOM 0 H GLY A 17 19.839 7.834 -8.788 1.00 71.11 H new ATOM 0 HA2 GLY A 17 22.490 7.578 -7.522 1.00 3.24 H new ATOM 0 HA3 GLY A 17 21.348 6.295 -7.868 1.00 3.24 H new ATOM 304 N VAL A 18 22.355 7.838 -10.524 1.00 61.30 N ATOM 305 CA VAL A 18 22.996 7.675 -11.823 1.00 64.32 C ATOM 306 C VAL A 18 23.720 8.949 -12.243 1.00 1.34 C ATOM 307 O VAL A 18 24.295 9.019 -13.328 1.00 62.24 O ATOM 308 CB VAL A 18 21.973 7.297 -12.911 1.00 22.22 C ATOM 309 CG1 VAL A 18 21.218 8.529 -13.385 1.00 12.13 C ATOM 310 CG2 VAL A 18 22.665 6.605 -14.075 1.00 62.14 C ATOM 0 H VAL A 18 21.807 8.693 -10.428 1.00 61.30 H new ATOM 0 HA VAL A 18 23.720 6.867 -11.719 1.00 64.32 H new ATOM 0 HB VAL A 18 21.252 6.602 -12.481 1.00 22.22 H new ATOM 0 HG11 VAL A 18 20.500 8.242 -14.153 1.00 12.13 H new ATOM 0 HG12 VAL A 18 20.690 8.978 -12.544 1.00 12.13 H new ATOM 0 HG13 VAL A 18 21.923 9.251 -13.798 1.00 12.13 H new ATOM 0 HG21 VAL A 18 21.927 6.345 -14.834 1.00 62.14 H new ATOM 0 HG22 VAL A 18 23.409 7.275 -14.506 1.00 62.14 H new ATOM 0 HG23 VAL A 18 23.155 5.699 -13.720 1.00 62.14 H new ATOM 320 N GLN A 19 23.687 9.955 -11.374 1.00 62.12 N ATOM 321 CA GLN A 19 24.340 11.228 -11.655 1.00 64.13 C ATOM 322 C GLN A 19 25.345 11.578 -10.562 1.00 34.51 C ATOM 323 O GLN A 19 26.555 11.451 -10.752 1.00 71.52 O ATOM 324 CB GLN A 19 23.300 12.342 -11.784 1.00 32.33 C ATOM 325 CG GLN A 19 23.905 13.734 -11.859 1.00 42.13 C ATOM 326 CD GLN A 19 23.169 14.639 -12.828 1.00 22.41 C ATOM 327 OE1 GLN A 19 23.054 14.333 -14.015 1.00 53.02 O ATOM 328 NE2 GLN A 19 22.666 15.760 -12.325 1.00 41.14 N ATOM 0 H GLN A 19 23.215 9.913 -10.471 1.00 62.12 H new ATOM 0 HA GLN A 19 24.877 11.131 -12.599 1.00 64.13 H new ATOM 0 HB2 GLN A 19 22.701 12.167 -12.678 1.00 32.33 H new ATOM 0 HB3 GLN A 19 22.622 12.295 -10.932 1.00 32.33 H new ATOM 0 HG2 GLN A 19 23.894 14.185 -10.867 1.00 42.13 H new ATOM 0 HG3 GLN A 19 24.949 13.656 -12.162 1.00 42.13 H new ATOM 0 HE21 GLN A 19 22.785 15.973 -11.335 1.00 41.14 H new ATOM 0 HE22 GLN A 19 22.160 16.408 -12.929 1.00 41.14 H new ATOM 337 N LEU A 20 24.835 12.019 -9.417 1.00 62.31 N ATOM 338 CA LEU A 20 25.688 12.387 -8.292 1.00 53.42 C ATOM 339 C LEU A 20 26.254 11.147 -7.609 1.00 10.15 C ATOM 340 O LEU A 20 27.237 11.225 -6.870 1.00 52.04 O ATOM 341 CB LEU A 20 24.900 13.225 -7.283 1.00 42.22 C ATOM 342 CG LEU A 20 25.707 14.252 -6.488 1.00 65.11 C ATOM 343 CD1 LEU A 20 25.307 15.666 -6.880 1.00 71.44 C ATOM 344 CD2 LEU A 20 25.518 14.037 -4.993 1.00 44.44 C ATOM 0 H LEU A 20 23.836 12.130 -9.243 1.00 62.31 H new ATOM 0 HA LEU A 20 26.519 12.978 -8.676 1.00 53.42 H new ATOM 0 HB2 LEU A 20 24.108 13.750 -7.817 1.00 42.22 H new ATOM 0 HB3 LEU A 20 24.416 12.549 -6.578 1.00 42.22 H new ATOM 0 HG LEU A 20 26.763 14.117 -6.724 1.00 65.11 H new ATOM 0 HD11 LEU A 20 25.892 16.383 -6.304 1.00 71.44 H new ATOM 0 HD12 LEU A 20 25.495 15.816 -7.943 1.00 71.44 H new ATOM 0 HD13 LEU A 20 24.247 15.814 -6.675 1.00 71.44 H new ATOM 0 HD21 LEU A 20 26.100 14.777 -4.443 1.00 44.44 H new ATOM 0 HD22 LEU A 20 24.463 14.144 -4.741 1.00 44.44 H new ATOM 0 HD23 LEU A 20 25.856 13.036 -4.724 1.00 44.44 H new ATOM 356 N THR A 21 25.629 10.001 -7.860 1.00 53.24 N ATOM 357 CA THR A 21 26.070 8.744 -7.271 1.00 23.34 C ATOM 358 C THR A 21 26.797 7.881 -8.296 1.00 4.14 C ATOM 359 O THR A 21 27.674 7.090 -7.946 1.00 0.31 O ATOM 360 CB THR A 21 24.885 7.947 -6.694 1.00 71.31 C ATOM 361 OG1 THR A 21 23.881 8.845 -6.208 1.00 21.43 O ATOM 362 CG2 THR A 21 25.344 7.033 -5.568 1.00 31.12 C ATOM 0 H THR A 21 24.815 9.918 -8.468 1.00 53.24 H new ATOM 0 HA THR A 21 26.755 8.998 -6.462 1.00 23.34 H new ATOM 0 HB THR A 21 24.467 7.332 -7.491 1.00 71.31 H new ATOM 0 HG1 THR A 21 23.426 9.268 -6.966 1.00 21.43 H new ATOM 0 HG21 THR A 21 24.490 6.481 -5.177 1.00 31.12 H new ATOM 0 HG22 THR A 21 26.086 6.331 -5.949 1.00 31.12 H new ATOM 0 HG23 THR A 21 25.785 7.631 -4.771 1.00 31.12 H new ATOM 370 N TYR A 22 26.429 8.038 -9.562 1.00 51.41 N ATOM 371 CA TYR A 22 27.046 7.272 -10.638 1.00 74.03 C ATOM 372 C TYR A 22 28.566 7.383 -10.585 1.00 2.45 C ATOM 373 O TYR A 22 29.278 6.396 -10.765 1.00 50.12 O ATOM 374 CB TYR A 22 26.535 7.758 -11.996 1.00 22.20 C ATOM 375 CG TYR A 22 27.446 7.401 -13.149 1.00 23.45 C ATOM 376 CD1 TYR A 22 27.730 6.074 -13.450 1.00 11.10 C ATOM 377 CD2 TYR A 22 28.024 8.389 -13.935 1.00 43.04 C ATOM 378 CE1 TYR A 22 28.562 5.743 -14.502 1.00 23.24 C ATOM 379 CE2 TYR A 22 28.857 8.067 -14.990 1.00 34.02 C ATOM 380 CZ TYR A 22 29.123 6.743 -15.269 1.00 33.32 C ATOM 381 OH TYR A 22 29.952 6.418 -16.317 1.00 65.24 O ATOM 0 H TYR A 22 25.706 8.689 -9.869 1.00 51.41 H new ATOM 0 HA TYR A 22 26.772 6.225 -10.507 1.00 74.03 H new ATOM 0 HB2 TYR A 22 25.549 7.331 -12.178 1.00 22.20 H new ATOM 0 HB3 TYR A 22 26.412 8.841 -11.962 1.00 22.20 H new ATOM 0 HD1 TYR A 22 27.293 5.289 -12.851 1.00 11.10 H new ATOM 0 HD2 TYR A 22 27.819 9.427 -13.718 1.00 43.04 H new ATOM 0 HE1 TYR A 22 28.772 4.707 -14.723 1.00 23.24 H new ATOM 0 HE2 TYR A 22 29.297 8.848 -15.592 1.00 34.02 H new ATOM 0 HH TYR A 22 30.262 7.238 -16.755 1.00 65.24 H new ATOM 391 N GLU A 23 29.056 8.594 -10.334 1.00 31.40 N ATOM 392 CA GLU A 23 30.492 8.835 -10.256 1.00 72.13 C ATOM 393 C GLU A 23 31.127 7.988 -9.158 1.00 23.44 C ATOM 394 O GLU A 23 30.479 7.117 -8.576 1.00 70.35 O ATOM 395 CB GLU A 23 30.769 10.317 -9.997 1.00 42.21 C ATOM 396 CG GLU A 23 31.608 10.978 -11.079 1.00 35.34 C ATOM 397 CD GLU A 23 31.547 12.492 -11.021 1.00 35.32 C ATOM 398 OE1 GLU A 23 30.840 13.024 -10.140 1.00 53.41 O ATOM 399 OE2 GLU A 23 32.206 13.144 -11.857 1.00 65.30 O ATOM 0 H GLU A 23 28.480 9.422 -10.181 1.00 31.40 H new ATOM 0 HA GLU A 23 30.935 8.551 -11.211 1.00 72.13 H new ATOM 0 HB2 GLU A 23 29.820 10.846 -9.911 1.00 42.21 H new ATOM 0 HB3 GLU A 23 31.279 10.421 -9.039 1.00 42.21 H new ATOM 0 HG2 GLU A 23 32.644 10.656 -10.978 1.00 35.34 H new ATOM 0 HG3 GLU A 23 31.264 10.641 -12.057 1.00 35.34 H new