USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 182 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 19 MET CE :methyl 157:sc= -1.68 (180deg=-2.89!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 28 TYR OH : rot -15:sc= -3.32! USER MOD Single : A 31 ASN : amide:sc= -8.84! C(o=-8.8!,f=-20!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.0302 K(o=-0.03,f=-1.2) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.963 USER MOD Single : A 37 THR OG1 : rot 26:sc= 0.971 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.722 -4.266 0.500 1.00 0.00 N ATOM 143 CA PRO A 14 -8.179 -4.404 0.257 1.00 0.00 C ATOM 144 C PRO A 14 -8.582 -3.722 -1.055 1.00 0.00 C ATOM 145 O PRO A 14 -7.748 -3.359 -1.860 1.00 0.00 O ATOM 146 CB PRO A 14 -8.814 -3.711 1.459 1.00 0.00 C ATOM 147 CG PRO A 14 -7.780 -2.744 1.943 1.00 0.00 C ATOM 148 CD PRO A 14 -6.432 -3.317 1.586 1.00 0.00 C ATOM 0 HA PRO A 14 -8.496 -5.442 0.157 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.733 -3.197 1.178 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.076 -4.430 2.236 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.919 -1.768 1.478 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.863 -2.599 3.020 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.741 -2.539 1.261 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.972 -3.816 2.439 1.00 0.00 H new ATOM 156 N ALA A 15 -9.858 -3.558 -1.280 1.00 0.00 N ATOM 157 CA ALA A 15 -10.321 -2.911 -2.543 1.00 0.00 C ATOM 158 C ALA A 15 -10.035 -1.406 -2.515 1.00 0.00 C ATOM 159 O ALA A 15 -9.673 -0.851 -1.498 1.00 0.00 O ATOM 160 CB ALA A 15 -11.826 -3.170 -2.590 1.00 0.00 C ATOM 0 H ALA A 15 -10.601 -3.844 -0.643 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.808 -3.309 -3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.244 -2.724 -3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.010 -4.244 -2.597 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.299 -2.727 -1.714 1.00 0.00 H new ATOM 166 N GLY A 16 -10.199 -0.746 -3.629 1.00 0.00 N ATOM 167 CA GLY A 16 -9.940 0.722 -3.673 1.00 0.00 C ATOM 168 C GLY A 16 -8.448 0.996 -3.445 1.00 0.00 C ATOM 169 O GLY A 16 -8.051 2.114 -3.186 1.00 0.00 O ATOM 0 H GLY A 16 -10.501 -1.160 -4.511 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.250 1.126 -4.637 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.532 1.228 -2.910 1.00 0.00 H new ATOM 173 N TRP A 17 -7.620 -0.011 -3.530 1.00 0.00 N ATOM 174 CA TRP A 17 -6.163 0.205 -3.309 1.00 0.00 C ATOM 175 C TRP A 17 -5.372 -0.072 -4.589 1.00 0.00 C ATOM 176 O TRP A 17 -5.693 -0.968 -5.343 1.00 0.00 O ATOM 177 CB TRP A 17 -5.788 -0.803 -2.230 1.00 0.00 C ATOM 178 CG TRP A 17 -5.876 -0.143 -0.900 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.944 -0.192 -0.077 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.876 0.668 -0.234 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.661 0.542 1.065 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.392 1.091 1.013 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.580 1.072 -0.589 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.641 1.889 1.879 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.825 1.873 0.275 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.350 2.281 1.504 1.00 0.00 C ATOM 0 H TRP A 17 -7.890 -0.971 -3.743 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.939 1.232 -3.021 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.457 -1.663 -2.269 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.778 -1.177 -2.399 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.867 -0.716 -0.275 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.307 0.662 1.845 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.162 0.763 -1.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.052 2.201 2.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.829 2.178 -0.010 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.760 2.899 2.165 1.00 0.00 H new ATOM 197 N GLU A 18 -4.338 0.686 -4.842 1.00 0.00 N ATOM 198 CA GLU A 18 -3.538 0.447 -6.077 1.00 0.00 C ATOM 199 C GLU A 18 -2.040 0.400 -5.767 1.00 0.00 C ATOM 200 O GLU A 18 -1.373 1.422 -5.759 1.00 0.00 O ATOM 201 CB GLU A 18 -3.833 1.636 -6.991 1.00 0.00 C ATOM 202 CG GLU A 18 -4.794 1.205 -8.098 1.00 0.00 C ATOM 203 CD GLU A 18 -6.220 1.155 -7.547 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.521 1.942 -6.665 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.988 0.331 -8.017 1.00 0.00 O ATOM 0 H GLU A 18 -4.015 1.453 -4.252 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.800 -0.508 -6.533 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.269 2.452 -6.414 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.907 2.012 -7.426 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.740 1.904 -8.933 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.507 0.226 -8.482 1.00 0.00 H new ATOM 212 N MET A 19 -1.491 -0.766 -5.542 1.00 0.00 N ATOM 213 CA MET A 19 -0.033 -0.835 -5.282 1.00 0.00 C ATOM 214 C MET A 19 0.704 -0.497 -6.571 1.00 0.00 C ATOM 215 O MET A 19 0.520 -1.128 -7.593 1.00 0.00 O ATOM 216 CB MET A 19 0.287 -2.267 -4.859 1.00 0.00 C ATOM 217 CG MET A 19 -0.205 -3.266 -5.914 1.00 0.00 C ATOM 218 SD MET A 19 -0.808 -4.767 -5.098 1.00 0.00 S ATOM 219 CE MET A 19 -2.054 -3.984 -4.044 1.00 0.00 C ATOM 0 H MET A 19 -1.985 -1.658 -5.528 1.00 0.00 H new ATOM 0 HA MET A 19 0.270 -0.135 -4.503 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.362 -2.379 -4.719 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.184 -2.482 -3.900 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.001 -2.819 -6.509 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.605 -3.514 -6.600 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.809 -4.719 -3.766 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.577 -3.595 -3.144 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.527 -3.166 -4.587 1.00 0.00 H new ATOM 229 N ALA A 20 1.525 0.494 -6.527 1.00 0.00 N ATOM 230 CA ALA A 20 2.280 0.898 -7.737 1.00 0.00 C ATOM 231 C ALA A 20 3.542 1.621 -7.270 1.00 0.00 C ATOM 232 O ALA A 20 4.041 1.325 -6.201 1.00 0.00 O ATOM 233 CB ALA A 20 1.314 1.808 -8.506 1.00 0.00 C ATOM 0 H ALA A 20 1.713 1.054 -5.695 1.00 0.00 H new ATOM 0 HA ALA A 20 2.603 0.078 -8.378 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.793 2.156 -9.422 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.411 1.251 -8.757 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.051 2.665 -7.886 1.00 0.00 H new ATOM 239 N LYS A 21 4.086 2.544 -8.020 1.00 0.00 N ATOM 240 CA LYS A 21 5.326 3.211 -7.527 1.00 0.00 C ATOM 241 C LYS A 21 5.220 4.730 -7.556 1.00 0.00 C ATOM 242 O LYS A 21 4.433 5.309 -8.280 1.00 0.00 O ATOM 243 CB LYS A 21 6.441 2.725 -8.452 1.00 0.00 C ATOM 244 CG LYS A 21 6.115 3.120 -9.894 1.00 0.00 C ATOM 245 CD LYS A 21 7.379 3.006 -10.750 1.00 0.00 C ATOM 246 CE LYS A 21 7.143 1.994 -11.873 1.00 0.00 C ATOM 247 NZ LYS A 21 7.719 2.633 -13.090 1.00 0.00 N ATOM 0 H LYS A 21 3.738 2.858 -8.926 1.00 0.00 H new ATOM 0 HA LYS A 21 5.513 2.957 -6.484 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.394 3.160 -8.151 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.546 1.643 -8.375 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.333 2.473 -10.292 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.732 4.140 -9.926 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.636 3.978 -11.170 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.222 2.692 -10.134 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.630 1.043 -11.657 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.081 1.786 -12.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.596 2.000 -13.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.231 3.533 -13.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.732 2.813 -12.941 1.00 0.00 H new ATOM 261 N THR A 22 6.023 5.372 -6.750 1.00 0.00 N ATOM 262 CA THR A 22 6.003 6.862 -6.689 1.00 0.00 C ATOM 263 C THR A 22 7.421 7.416 -6.844 1.00 0.00 C ATOM 264 O THR A 22 8.315 6.741 -7.316 1.00 0.00 O ATOM 265 CB THR A 22 5.438 7.194 -5.302 1.00 0.00 C ATOM 266 OG1 THR A 22 5.537 8.593 -5.071 1.00 0.00 O ATOM 267 CG2 THR A 22 6.221 6.438 -4.220 1.00 0.00 C ATOM 0 H THR A 22 6.696 4.925 -6.127 1.00 0.00 H new ATOM 0 HA THR A 22 5.405 7.302 -7.487 1.00 0.00 H new ATOM 0 HB THR A 22 4.392 6.890 -5.262 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.174 8.805 -4.186 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.812 6.680 -3.239 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.137 5.365 -4.393 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.270 6.731 -4.258 1.00 0.00 H new ATOM 304 N GLN A 26 10.326 3.697 -5.175 1.00 0.00 N ATOM 305 CA GLN A 26 9.780 2.620 -4.300 1.00 0.00 C ATOM 306 C GLN A 26 8.310 2.359 -4.638 1.00 0.00 C ATOM 307 O GLN A 26 7.626 3.210 -5.192 1.00 0.00 O ATOM 308 CB GLN A 26 9.915 3.160 -2.876 1.00 0.00 C ATOM 309 CG GLN A 26 11.398 3.293 -2.520 1.00 0.00 C ATOM 310 CD GLN A 26 11.768 2.235 -1.478 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.241 2.233 -0.384 1.00 0.00 O ATOM 312 NE2 GLN A 26 12.662 1.330 -1.773 1.00 0.00 N ATOM 0 HA GLN A 26 10.308 1.675 -4.429 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.422 4.129 -2.795 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.420 2.490 -2.173 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.010 3.169 -3.413 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.602 4.290 -2.130 1.00 0.00 H new ATOM 0 HE21 GLN A 26 13.105 1.331 -2.692 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.917 0.622 -1.085 1.00 0.00 H new ATOM 321 N ARG A 27 7.812 1.193 -4.311 1.00 0.00 N ATOM 322 CA ARG A 27 6.388 0.892 -4.618 1.00 0.00 C ATOM 323 C ARG A 27 5.479 1.457 -3.543 1.00 0.00 C ATOM 324 O ARG A 27 5.531 1.054 -2.397 1.00 0.00 O ATOM 325 CB ARG A 27 6.248 -0.630 -4.645 1.00 0.00 C ATOM 326 CG ARG A 27 6.005 -1.073 -6.086 1.00 0.00 C ATOM 327 CD ARG A 27 7.349 -1.309 -6.780 1.00 0.00 C ATOM 328 NE ARG A 27 7.035 -2.239 -7.907 1.00 0.00 N ATOM 329 CZ ARG A 27 6.735 -3.495 -7.680 1.00 0.00 C ATOM 330 NH1 ARG A 27 6.699 -3.972 -6.460 1.00 0.00 N ATOM 331 NH2 ARG A 27 6.468 -4.284 -8.685 1.00 0.00 N ATOM 0 H ARG A 27 8.328 0.444 -3.849 1.00 0.00 H new ATOM 0 HA ARG A 27 6.105 1.339 -5.571 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.150 -1.100 -4.252 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.421 -0.945 -4.008 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.410 -1.986 -6.102 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.436 -0.312 -6.621 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.776 -0.375 -7.145 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.076 -1.747 -6.096 1.00 0.00 H new ATOM 0 HE ARG A 27 7.054 -1.892 -8.866 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.906 -3.363 -5.668 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.464 -4.952 -6.302 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.494 -3.922 -9.638 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.234 -5.262 -8.517 1.00 0.00 H new ATOM 345 N TYR A 28 4.620 2.351 -3.910 1.00 0.00 N ATOM 346 CA TYR A 28 3.676 2.899 -2.905 1.00 0.00 C ATOM 347 C TYR A 28 2.324 2.265 -3.103 1.00 0.00 C ATOM 348 O TYR A 28 2.114 1.474 -4.005 1.00 0.00 O ATOM 349 CB TYR A 28 3.635 4.435 -3.084 1.00 0.00 C ATOM 350 CG TYR A 28 2.782 4.887 -4.268 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.512 4.030 -5.347 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.296 6.208 -4.303 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.782 4.484 -6.441 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.555 6.649 -5.401 1.00 0.00 C ATOM 355 CZ TYR A 28 1.304 5.789 -6.471 1.00 0.00 C ATOM 356 OH TYR A 28 0.595 6.236 -7.564 1.00 0.00 O ATOM 0 H TYR A 28 4.527 2.727 -4.854 1.00 0.00 H new ATOM 0 HA TYR A 28 3.993 2.676 -1.886 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.247 4.889 -2.172 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.652 4.805 -3.216 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.873 3.012 -5.328 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.496 6.880 -3.481 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.586 3.820 -7.270 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.175 7.660 -5.422 1.00 0.00 H new ATOM 0 HH TYR A 28 0.721 5.615 -8.312 1.00 0.00 H new ATOM 366 N PHE A 29 1.416 2.590 -2.266 1.00 0.00 N ATOM 367 CA PHE A 29 0.078 2.009 -2.384 1.00 0.00 C ATOM 368 C PHE A 29 -0.919 3.143 -2.421 1.00 0.00 C ATOM 369 O PHE A 29 -1.265 3.739 -1.414 1.00 0.00 O ATOM 370 CB PHE A 29 -0.036 1.097 -1.168 1.00 0.00 C ATOM 371 CG PHE A 29 0.959 -0.022 -1.385 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.324 0.166 -1.116 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.518 -1.235 -1.913 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.234 -0.868 -1.373 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.429 -2.263 -2.174 1.00 0.00 C ATOM 376 CZ PHE A 29 2.785 -2.081 -1.905 1.00 0.00 C ATOM 0 H PHE A 29 1.541 3.243 -1.492 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.112 1.428 -3.287 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.185 1.642 -0.250 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.048 0.704 -1.069 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.672 1.105 -0.712 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.532 -1.381 -2.121 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.284 -0.728 -1.160 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.082 -3.200 -2.585 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.488 -2.876 -2.107 1.00 0.00 H new ATOM 386 N LEU A 30 -1.335 3.468 -3.612 1.00 0.00 N ATOM 387 CA LEU A 30 -2.278 4.589 -3.798 1.00 0.00 C ATOM 388 C LEU A 30 -3.636 4.225 -3.202 1.00 0.00 C ATOM 389 O LEU A 30 -4.370 3.408 -3.730 1.00 0.00 O ATOM 390 CB LEU A 30 -2.343 4.789 -5.319 1.00 0.00 C ATOM 391 CG LEU A 30 -1.847 6.187 -5.686 1.00 0.00 C ATOM 392 CD1 LEU A 30 -2.005 6.396 -7.189 1.00 0.00 C ATOM 393 CD2 LEU A 30 -2.641 7.252 -4.946 1.00 0.00 C ATOM 0 H LEU A 30 -1.055 2.995 -4.471 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.968 5.506 -3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.734 4.036 -5.819 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.367 4.655 -5.668 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.798 6.273 -5.401 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.653 7.392 -7.457 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.420 5.648 -7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.056 6.297 -7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.271 8.239 -5.222 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.695 7.172 -5.213 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.527 7.110 -3.871 1.00 0.00 H new ATOM 405 N ASN A 31 -3.951 4.820 -2.087 1.00 0.00 N ATOM 406 CA ASN A 31 -5.239 4.534 -1.399 1.00 0.00 C ATOM 407 C ASN A 31 -6.391 5.262 -2.100 1.00 0.00 C ATOM 408 O ASN A 31 -6.526 6.466 -2.004 1.00 0.00 O ATOM 409 CB ASN A 31 -5.020 5.078 0.019 1.00 0.00 C ATOM 410 CG ASN A 31 -6.330 5.095 0.801 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.313 5.646 0.358 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.376 4.520 1.971 1.00 0.00 N ATOM 0 H ASN A 31 -3.360 5.504 -1.615 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.504 3.477 -1.403 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.288 4.462 0.541 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.609 6.086 -0.033 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.240 4.535 2.513 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.548 4.056 2.344 1.00 0.00 H new ATOM 419 N HIS A 32 -7.226 4.540 -2.794 1.00 0.00 N ATOM 420 CA HIS A 32 -8.373 5.193 -3.486 1.00 0.00 C ATOM 421 C HIS A 32 -9.544 5.336 -2.515 1.00 0.00 C ATOM 422 O HIS A 32 -10.353 6.235 -2.622 1.00 0.00 O ATOM 423 CB HIS A 32 -8.735 4.254 -4.637 1.00 0.00 C ATOM 424 CG HIS A 32 -9.022 5.063 -5.872 1.00 0.00 C ATOM 425 ND1 HIS A 32 -10.118 5.906 -5.966 1.00 0.00 N ATOM 426 CD2 HIS A 32 -8.366 5.166 -7.074 1.00 0.00 C ATOM 427 CE1 HIS A 32 -10.089 6.475 -7.185 1.00 0.00 C ATOM 428 NE2 HIS A 32 -9.041 6.060 -7.901 1.00 0.00 N ATOM 0 H HIS A 32 -7.165 3.529 -2.912 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.130 6.192 -3.848 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.916 3.560 -4.826 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.606 3.654 -4.371 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.464 4.634 -7.338 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -10.824 7.182 -7.541 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.789 6.338 -8.850 1.00 0.00 H new ATOM 436 N ILE A 33 -9.632 4.449 -1.564 1.00 0.00 N ATOM 437 CA ILE A 33 -10.743 4.519 -0.570 1.00 0.00 C ATOM 438 C ILE A 33 -10.809 5.917 0.051 1.00 0.00 C ATOM 439 O ILE A 33 -11.871 6.476 0.243 1.00 0.00 O ATOM 440 CB ILE A 33 -10.405 3.465 0.491 1.00 0.00 C ATOM 441 CG1 ILE A 33 -9.002 3.704 1.063 1.00 0.00 C ATOM 442 CG2 ILE A 33 -10.468 2.074 -0.142 1.00 0.00 C ATOM 443 CD1 ILE A 33 -8.680 2.622 2.098 1.00 0.00 C ATOM 0 H ILE A 33 -8.981 3.675 -1.430 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.715 4.330 -1.025 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.128 3.538 1.303 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.263 3.687 0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.949 4.690 1.524 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -10.228 1.321 0.609 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.472 1.895 -0.528 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.749 2.013 -0.959 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.683 2.792 2.504 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.412 2.661 2.905 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.716 1.642 1.623 1.00 0.00 H new ATOM 455 N ASP A 34 -9.680 6.483 0.360 1.00 0.00 N ATOM 456 CA ASP A 34 -9.656 7.846 0.965 1.00 0.00 C ATOM 457 C ASP A 34 -8.610 8.724 0.261 1.00 0.00 C ATOM 458 O ASP A 34 -8.197 9.744 0.776 1.00 0.00 O ATOM 459 CB ASP A 34 -9.271 7.623 2.427 1.00 0.00 C ATOM 460 CG ASP A 34 -10.528 7.323 3.246 1.00 0.00 C ATOM 461 OD1 ASP A 34 -11.159 6.313 2.978 1.00 0.00 O ATOM 462 OD2 ASP A 34 -10.840 8.108 4.126 1.00 0.00 O ATOM 0 H ASP A 34 -8.763 6.059 0.219 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.614 8.356 0.868 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.566 6.795 2.506 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.770 8.507 2.821 1.00 0.00 H new ATOM 467 N GLN A 35 -8.185 8.336 -0.912 1.00 0.00 N ATOM 468 CA GLN A 35 -7.171 9.147 -1.655 1.00 0.00 C ATOM 469 C GLN A 35 -5.913 9.361 -0.805 1.00 0.00 C ATOM 470 O GLN A 35 -5.780 10.350 -0.113 1.00 0.00 O ATOM 471 CB GLN A 35 -7.855 10.484 -1.941 1.00 0.00 C ATOM 472 CG GLN A 35 -9.178 10.237 -2.672 1.00 0.00 C ATOM 473 CD GLN A 35 -10.329 10.834 -1.859 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.950 10.150 -1.071 1.00 0.00 O ATOM 475 NE2 GLN A 35 -10.641 12.091 -2.019 1.00 0.00 N ATOM 0 H GLN A 35 -8.496 7.491 -1.390 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.849 8.648 -2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.037 11.018 -1.008 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.205 11.115 -2.547 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.147 10.688 -3.664 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.334 9.167 -2.812 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.119 12.666 -2.681 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.406 12.499 -1.482 1.00 0.00 H new ATOM 484 N THR A 36 -4.986 8.444 -0.864 1.00 0.00 N ATOM 485 CA THR A 36 -3.726 8.591 -0.074 1.00 0.00 C ATOM 486 C THR A 36 -2.633 7.711 -0.686 1.00 0.00 C ATOM 487 O THR A 36 -2.831 7.094 -1.712 1.00 0.00 O ATOM 488 CB THR A 36 -4.066 8.113 1.344 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.447 8.321 1.605 1.00 0.00 O ATOM 490 CG2 THR A 36 -3.231 8.897 2.359 1.00 0.00 C ATOM 0 H THR A 36 -5.046 7.595 -1.427 1.00 0.00 H new ATOM 0 HA THR A 36 -3.360 9.618 -0.069 1.00 0.00 H new ATOM 0 HB THR A 36 -3.842 7.050 1.429 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.659 8.013 2.511 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.471 8.559 3.367 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.171 8.732 2.164 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.455 9.960 2.270 1.00 0.00 H new ATOM 498 N THR A 37 -1.483 7.641 -0.072 1.00 0.00 N ATOM 499 CA THR A 37 -0.395 6.787 -0.635 1.00 0.00 C ATOM 500 C THR A 37 0.545 6.316 0.470 1.00 0.00 C ATOM 501 O THR A 37 1.238 7.102 1.086 1.00 0.00 O ATOM 502 CB THR A 37 0.372 7.676 -1.615 1.00 0.00 C ATOM 503 OG1 THR A 37 0.925 8.783 -0.917 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.573 8.175 -2.701 1.00 0.00 C ATOM 0 H THR A 37 -1.249 8.134 0.790 1.00 0.00 H new ATOM 0 HA THR A 37 -0.804 5.900 -1.119 1.00 0.00 H new ATOM 0 HB THR A 37 1.175 7.100 -2.075 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.056 8.544 0.024 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.024 8.808 -3.398 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.993 7.324 -3.237 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.379 8.750 -2.246 1.00 0.00 H new ATOM 512 N THR A 38 0.596 5.038 0.709 1.00 0.00 N ATOM 513 CA THR A 38 1.522 4.525 1.759 1.00 0.00 C ATOM 514 C THR A 38 2.582 3.646 1.098 1.00 0.00 C ATOM 515 O THR A 38 2.364 3.107 0.036 1.00 0.00 O ATOM 516 CB THR A 38 0.652 3.717 2.729 1.00 0.00 C ATOM 517 OG1 THR A 38 1.442 3.296 3.830 1.00 0.00 O ATOM 518 CG2 THR A 38 0.078 2.491 2.017 1.00 0.00 C ATOM 0 H THR A 38 0.042 4.329 0.228 1.00 0.00 H new ATOM 0 HA THR A 38 2.042 5.323 2.289 1.00 0.00 H new ATOM 0 HB THR A 38 -0.168 4.342 3.082 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.888 2.781 4.452 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.539 1.922 2.713 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.531 2.813 1.172 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.894 1.863 1.659 1.00 0.00 H new ATOM 526 N TRP A 39 3.729 3.498 1.700 1.00 0.00 N ATOM 527 CA TRP A 39 4.781 2.648 1.067 1.00 0.00 C ATOM 528 C TRP A 39 4.630 1.200 1.543 1.00 0.00 C ATOM 529 O TRP A 39 4.776 0.266 0.780 1.00 0.00 O ATOM 530 CB TRP A 39 6.136 3.214 1.525 1.00 0.00 C ATOM 531 CG TRP A 39 6.161 4.715 1.439 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.702 5.551 2.399 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.680 5.568 0.370 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.904 6.857 1.991 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.503 6.921 0.752 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.280 5.310 -0.878 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.907 7.972 -0.066 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.687 6.370 -1.703 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.503 7.698 -1.297 1.00 0.00 C ATOM 0 H TRP A 39 3.984 3.922 2.592 1.00 0.00 H new ATOM 0 HA TRP A 39 4.699 2.657 -0.020 1.00 0.00 H new ATOM 0 HB2 TRP A 39 6.334 2.904 2.551 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.933 2.799 0.907 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.251 5.248 3.332 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.641 7.675 2.541 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.428 4.290 -1.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.760 8.994 0.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.146 6.160 -2.658 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.822 8.508 -1.936 1.00 0.00 H new