USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 141 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 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 227 N THR A 18 -11.376 5.230 -2.374 1.00 0.00 N ATOM 228 CA THR A 18 -11.690 5.281 -0.950 1.00 0.00 C ATOM 229 C THR A 18 -12.187 3.927 -0.454 1.00 0.00 C ATOM 230 O THR A 18 -12.187 2.945 -1.196 1.00 0.00 O ATOM 231 CB THR A 18 -12.744 6.355 -0.677 1.00 0.00 C ATOM 232 OG1 THR A 18 -13.974 6.017 -1.291 1.00 0.00 O ATOM 233 CG2 THR A 18 -12.344 7.727 -1.176 1.00 0.00 C ATOM 0 HA THR A 18 -10.777 5.533 -0.411 1.00 0.00 H new ATOM 0 HB THR A 18 -12.841 6.395 0.408 1.00 0.00 H new ATOM 0 HG1 THR A 18 -14.636 6.715 -1.104 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.136 8.441 -0.950 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.423 8.039 -0.684 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.185 7.690 -2.254 1.00 0.00 H new ATOM 241 N GLU A 19 -12.609 3.883 0.806 1.00 0.00 N ATOM 242 CA GLU A 19 -13.109 2.649 1.402 1.00 0.00 C ATOM 243 C GLU A 19 -14.347 2.152 0.662 1.00 0.00 C ATOM 244 O GLU A 19 -14.466 0.965 0.358 1.00 0.00 O ATOM 245 CB GLU A 19 -13.438 2.868 2.880 1.00 0.00 C ATOM 246 CG GLU A 19 -13.111 1.671 3.758 1.00 0.00 C ATOM 247 CD GLU A 19 -12.865 2.060 5.203 1.00 0.00 C ATOM 248 OE1 GLU A 19 -13.822 2.510 5.868 1.00 0.00 O ATOM 249 OE2 GLU A 19 -11.716 1.915 5.670 1.00 0.00 O ATOM 0 H GLU A 19 -12.615 4.687 1.434 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.329 1.892 1.319 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.886 3.736 3.242 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.498 3.101 2.977 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.932 0.956 3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.228 1.167 3.365 1.00 0.00 H new ATOM 256 N GLU A 20 -15.267 3.068 0.376 1.00 0.00 N ATOM 257 CA GLU A 20 -16.497 2.723 -0.328 1.00 0.00 C ATOM 258 C GLU A 20 -16.197 2.252 -1.747 1.00 0.00 C ATOM 259 O GLU A 20 -16.705 1.223 -2.192 1.00 0.00 O ATOM 260 CB GLU A 20 -17.442 3.925 -0.365 1.00 0.00 C ATOM 261 CG GLU A 20 -18.230 4.121 0.920 1.00 0.00 C ATOM 262 CD GLU A 20 -19.729 4.024 0.709 1.00 0.00 C ATOM 263 OE1 GLU A 20 -20.190 4.321 -0.414 1.00 0.00 O ATOM 264 OE2 GLU A 20 -20.441 3.653 1.665 1.00 0.00 O ATOM 0 H GLU A 20 -15.184 4.055 0.621 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.979 1.908 0.211 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.862 4.826 -0.567 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.139 3.803 -1.194 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.921 3.372 1.649 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -17.989 5.096 1.344 1.00 0.00 H new ATOM 271 N GLU A 21 -15.369 3.015 -2.455 1.00 0.00 N ATOM 272 CA GLU A 21 -15.001 2.676 -3.825 1.00 0.00 C ATOM 273 C GLU A 21 -14.308 1.319 -3.882 1.00 0.00 C ATOM 274 O GLU A 21 -14.419 0.596 -4.873 1.00 0.00 O ATOM 275 CB GLU A 21 -14.089 3.755 -4.411 1.00 0.00 C ATOM 276 CG GLU A 21 -14.835 4.820 -5.199 1.00 0.00 C ATOM 277 CD GLU A 21 -13.903 5.738 -5.965 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.064 6.403 -5.323 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.012 5.790 -7.209 1.00 0.00 O ATOM 0 H GLU A 21 -14.941 3.871 -2.103 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.914 2.621 -4.418 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.539 4.233 -3.601 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.353 3.283 -5.061 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.519 4.338 -5.897 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.443 5.413 -4.516 1.00 0.00 H new ATOM 286 N TRP A 22 -13.592 0.978 -2.815 1.00 0.00 N ATOM 287 CA TRP A 22 -12.881 -0.293 -2.742 1.00 0.00 C ATOM 288 C TRP A 22 -13.834 -1.467 -2.945 1.00 0.00 C ATOM 289 O TRP A 22 -13.433 -2.530 -3.418 1.00 0.00 O ATOM 290 CB TRP A 22 -12.169 -0.426 -1.395 1.00 0.00 C ATOM 291 CG TRP A 22 -11.226 -1.588 -1.332 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.389 -2.739 -0.617 1.00 0.00 C ATOM 293 CD2 TRP A 22 -9.971 -1.711 -2.012 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.313 -3.571 -0.810 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.428 -2.963 -1.662 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.254 -0.886 -2.881 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.204 -3.406 -2.152 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.037 -1.328 -3.368 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.522 -2.578 -3.002 1.00 0.00 C ATOM 0 H TRP A 22 -13.489 1.566 -1.988 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.140 -0.310 -3.541 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.617 0.492 -1.192 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.915 -0.530 -0.607 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.240 -2.963 0.009 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.192 -4.492 -0.388 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.643 0.080 -3.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.806 -4.370 -1.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.475 -0.699 -4.042 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.568 -2.895 -3.398 1.00 0.00 H new ATOM 310 N ASP A 23 -15.097 -1.268 -2.583 1.00 0.00 N ATOM 311 CA ASP A 23 -16.107 -2.309 -2.726 1.00 0.00 C ATOM 312 C ASP A 23 -16.704 -2.308 -4.131 1.00 0.00 C ATOM 313 O ASP A 23 -17.216 -3.326 -4.598 1.00 0.00 O ATOM 314 CB ASP A 23 -17.216 -2.118 -1.687 1.00 0.00 C ATOM 315 CG ASP A 23 -17.511 -3.389 -0.915 1.00 0.00 C ATOM 316 OD1 ASP A 23 -17.620 -4.458 -1.553 1.00 0.00 O ATOM 317 OD2 ASP A 23 -17.632 -3.316 0.325 1.00 0.00 O ATOM 0 H ASP A 23 -15.445 -0.394 -2.188 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.623 -3.272 -2.561 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.925 -1.332 -0.990 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.124 -1.781 -2.187 1.00 0.00 H new ATOM 322 N LEU A 24 -16.637 -1.162 -4.802 1.00 0.00 N ATOM 323 CA LEU A 24 -17.173 -1.034 -6.153 1.00 0.00 C ATOM 324 C LEU A 24 -16.089 -1.260 -7.203 1.00 0.00 C ATOM 325 O LEU A 24 -16.234 -0.849 -8.355 1.00 0.00 O ATOM 326 CB LEU A 24 -17.802 0.348 -6.345 1.00 0.00 C ATOM 327 CG LEU A 24 -18.584 0.878 -5.141 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.590 2.398 -5.136 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.007 0.337 -5.152 1.00 0.00 C ATOM 0 H LEU A 24 -16.217 -0.309 -4.432 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.938 -1.800 -6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.012 1.059 -6.587 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.471 0.309 -7.205 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.092 0.535 -4.231 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.151 2.757 -4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.565 2.766 -5.082 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.058 2.763 -6.050 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.550 0.723 -4.289 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.509 0.652 -6.067 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -19.983 -0.752 -5.108 1.00 0.00 H new ATOM 341 N LEU A 25 -15.003 -1.916 -6.804 1.00 0.00 N ATOM 342 CA LEU A 25 -13.900 -2.194 -7.717 1.00 0.00 C ATOM 343 C LEU A 25 -13.915 -3.655 -8.158 1.00 0.00 C ATOM 344 O LEU A 25 -14.794 -4.423 -7.767 1.00 0.00 O ATOM 345 CB LEU A 25 -12.562 -1.866 -7.052 1.00 0.00 C ATOM 346 CG LEU A 25 -12.192 -0.383 -7.038 1.00 0.00 C ATOM 347 CD1 LEU A 25 -10.885 -0.166 -6.291 1.00 0.00 C ATOM 348 CD2 LEU A 25 -12.093 0.155 -8.457 1.00 0.00 C ATOM 0 H LEU A 25 -14.864 -2.264 -5.856 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.024 -1.564 -8.598 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.586 -2.228 -6.024 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.774 -2.416 -7.566 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.979 0.163 -6.518 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.638 0.896 -6.291 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.991 -0.513 -5.263 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.088 -0.724 -6.782 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.829 1.212 -8.428 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.326 -0.396 -9.002 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.053 0.035 -8.960 1.00 0.00 H new ATOM 360 N ASP A 26 -12.937 -4.030 -8.976 1.00 0.00 N ATOM 361 CA ASP A 26 -12.838 -5.399 -9.471 1.00 0.00 C ATOM 362 C ASP A 26 -11.627 -6.106 -8.871 1.00 0.00 C ATOM 363 O ASP A 26 -10.884 -5.526 -8.081 1.00 0.00 O ATOM 364 CB ASP A 26 -12.744 -5.406 -10.997 1.00 0.00 C ATOM 365 CG ASP A 26 -14.090 -5.194 -11.660 1.00 0.00 C ATOM 366 OD1 ASP A 26 -14.709 -4.135 -11.422 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.527 -6.086 -12.418 1.00 0.00 O ATOM 0 H ASP A 26 -12.202 -3.406 -9.310 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.737 -5.936 -9.168 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.056 -4.624 -11.319 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.325 -6.356 -11.328 1.00 0.00 H new ATOM 372 N SER A 27 -11.435 -7.365 -9.253 1.00 0.00 N ATOM 373 CA SER A 27 -10.313 -8.153 -8.754 1.00 0.00 C ATOM 374 C SER A 27 -8.987 -7.598 -9.264 1.00 0.00 C ATOM 375 O SER A 27 -7.961 -7.702 -8.593 1.00 0.00 O ATOM 376 CB SER A 27 -10.463 -9.615 -9.175 1.00 0.00 C ATOM 377 OG SER A 27 -9.794 -10.478 -8.273 1.00 0.00 O ATOM 0 H SER A 27 -12.041 -7.861 -9.906 1.00 0.00 H new ATOM 0 HA SER A 27 -10.316 -8.093 -7.666 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.520 -9.877 -9.218 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.060 -9.750 -10.179 1.00 0.00 H new ATOM 0 HG SER A 27 -9.907 -11.407 -8.564 1.00 0.00 H new ATOM 383 N SER A 28 -9.016 -7.008 -10.455 1.00 0.00 N ATOM 384 CA SER A 28 -7.816 -6.438 -11.055 1.00 0.00 C ATOM 385 C SER A 28 -7.422 -5.140 -10.355 1.00 0.00 C ATOM 386 O SER A 28 -6.238 -4.865 -10.157 1.00 0.00 O ATOM 387 CB SER A 28 -8.039 -6.180 -12.546 1.00 0.00 C ATOM 388 OG SER A 28 -8.744 -7.251 -13.149 1.00 0.00 O ATOM 0 H SER A 28 -9.858 -6.912 -11.023 1.00 0.00 H new ATOM 0 HA SER A 28 -7.004 -7.155 -10.935 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.597 -5.253 -12.678 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.078 -6.047 -13.043 1.00 0.00 H new ATOM 0 HG SER A 28 -8.875 -7.061 -14.101 1.00 0.00 H new ATOM 394 N GLN A 29 -8.421 -4.346 -9.986 1.00 0.00 N ATOM 395 CA GLN A 29 -8.178 -3.077 -9.309 1.00 0.00 C ATOM 396 C GLN A 29 -7.789 -3.303 -7.852 1.00 0.00 C ATOM 397 O GLN A 29 -6.937 -2.600 -7.309 1.00 0.00 O ATOM 398 CB GLN A 29 -9.422 -2.188 -9.382 1.00 0.00 C ATOM 399 CG GLN A 29 -10.042 -2.118 -10.768 1.00 0.00 C ATOM 400 CD GLN A 29 -9.521 -0.950 -11.581 1.00 0.00 C ATOM 401 OE1 GLN A 29 -9.934 0.257 -11.213 1.00 0.00 O flip ATOM 402 NE2 GLN A 29 -8.758 -1.130 -12.529 1.00 0.00 N flip ATOM 0 H GLN A 29 -9.406 -4.558 -10.144 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.352 -2.578 -9.815 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.167 -2.562 -8.679 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.157 -1.181 -9.061 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.838 -3.047 -11.301 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.125 -2.036 -10.674 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.466 -2.076 -12.777 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.417 -0.334 -13.067 1.00 0.00 H new ATOM 411 N LYS A 30 -8.421 -4.288 -7.223 1.00 0.00 N ATOM 412 CA LYS A 30 -8.145 -4.607 -5.827 1.00 0.00 C ATOM 413 C LYS A 30 -6.726 -5.143 -5.661 1.00 0.00 C ATOM 414 O LYS A 30 -6.085 -4.920 -4.633 1.00 0.00 O ATOM 415 CB LYS A 30 -9.158 -5.631 -5.310 1.00 0.00 C ATOM 416 CG LYS A 30 -10.273 -5.016 -4.480 1.00 0.00 C ATOM 417 CD LYS A 30 -10.985 -6.064 -3.639 1.00 0.00 C ATOM 418 CE LYS A 30 -12.229 -5.496 -2.978 1.00 0.00 C ATOM 419 NZ LYS A 30 -12.863 -6.476 -2.053 1.00 0.00 N ATOM 0 H LYS A 30 -9.129 -4.880 -7.658 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.235 -3.691 -5.243 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.595 -6.157 -6.158 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.636 -6.375 -4.708 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.861 -4.245 -3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.991 -4.527 -5.139 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.260 -6.911 -4.268 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.306 -6.442 -2.875 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.967 -4.593 -2.426 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.946 -5.204 -3.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.708 -6.050 -1.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.136 -7.328 -2.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.187 -6.736 -1.306 1.00 0.00 H new ATOM 433 N ARG A 31 -6.241 -5.852 -6.675 1.00 0.00 N ATOM 434 CA ARG A 31 -4.898 -6.419 -6.637 1.00 0.00 C ATOM 435 C ARG A 31 -3.862 -5.399 -7.096 1.00 0.00 C ATOM 436 O ARG A 31 -2.731 -5.386 -6.609 1.00 0.00 O ATOM 437 CB ARG A 31 -4.824 -7.671 -7.512 1.00 0.00 C ATOM 438 CG ARG A 31 -5.019 -7.388 -8.991 1.00 0.00 C ATOM 439 CD ARG A 31 -5.050 -8.671 -9.808 1.00 0.00 C ATOM 440 NE ARG A 31 -4.003 -8.699 -10.825 1.00 0.00 N ATOM 441 CZ ARG A 31 -3.584 -9.809 -11.429 1.00 0.00 C ATOM 442 NH1 ARG A 31 -4.121 -10.982 -11.122 1.00 0.00 N ATOM 443 NH2 ARG A 31 -2.626 -9.744 -12.344 1.00 0.00 N ATOM 0 H ARG A 31 -6.758 -6.047 -7.533 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.677 -6.693 -5.606 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.856 -8.150 -7.366 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.583 -8.380 -7.183 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.950 -6.840 -9.137 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.213 -6.748 -9.349 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.932 -9.527 -9.143 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.024 -8.772 -10.288 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.567 -7.816 -11.088 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.859 -11.037 -10.420 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.796 -11.829 -11.588 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.211 -8.844 -12.585 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.305 -10.594 -12.807 1.00 0.00 H new ATOM 457 N LEU A 32 -4.254 -4.545 -8.037 1.00 0.00 N ATOM 458 CA LEU A 32 -3.358 -3.523 -8.561 1.00 0.00 C ATOM 459 C LEU A 32 -3.028 -2.490 -7.490 1.00 0.00 C ATOM 460 O LEU A 32 -1.883 -2.056 -7.362 1.00 0.00 O ATOM 461 CB LEU A 32 -3.993 -2.838 -9.770 1.00 0.00 C ATOM 462 CG LEU A 32 -3.888 -3.618 -11.080 1.00 0.00 C ATOM 463 CD1 LEU A 32 -4.906 -3.107 -12.090 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.480 -3.522 -11.646 1.00 0.00 C ATOM 0 H LEU A 32 -5.186 -4.542 -8.451 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.431 -4.006 -8.870 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.046 -2.657 -9.555 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.523 -1.864 -9.905 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.105 -4.666 -10.874 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.816 -3.674 -13.016 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.911 -3.228 -11.686 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.721 -2.052 -12.291 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.424 -4.083 -12.579 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.235 -2.477 -11.836 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.771 -3.937 -10.930 1.00 0.00 H new ATOM 476 N TYR A 33 -4.038 -2.107 -6.719 1.00 0.00 N ATOM 477 CA TYR A 33 -3.858 -1.129 -5.653 1.00 0.00 C ATOM 478 C TYR A 33 -3.005 -1.707 -4.529 1.00 0.00 C ATOM 479 O TYR A 33 -2.332 -0.973 -3.807 1.00 0.00 O ATOM 480 CB TYR A 33 -5.214 -0.687 -5.103 1.00 0.00 C ATOM 481 CG TYR A 33 -5.127 0.466 -4.128 1.00 0.00 C ATOM 482 CD1 TYR A 33 -5.177 1.781 -4.572 1.00 0.00 C ATOM 483 CD2 TYR A 33 -4.993 0.239 -2.765 1.00 0.00 C ATOM 484 CE1 TYR A 33 -5.097 2.837 -3.684 1.00 0.00 C ATOM 485 CE2 TYR A 33 -4.912 1.289 -1.870 1.00 0.00 C ATOM 486 CZ TYR A 33 -4.965 2.586 -2.335 1.00 0.00 C ATOM 487 OH TYR A 33 -4.885 3.635 -1.448 1.00 0.00 O ATOM 0 H TYR A 33 -4.991 -2.459 -6.812 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.344 -0.263 -6.069 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.858 -0.400 -5.935 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.690 -1.534 -4.609 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.280 1.982 -5.628 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.951 -0.776 -2.398 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.138 3.854 -4.045 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.808 1.095 -0.813 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.796 3.287 -0.536 1.00 0.00 H new ATOM 497 N GLU A 34 -3.038 -3.029 -4.389 1.00 0.00 N ATOM 498 CA GLU A 34 -2.268 -3.707 -3.354 1.00 0.00 C ATOM 499 C GLU A 34 -0.814 -3.878 -3.783 1.00 0.00 C ATOM 500 O GLU A 34 0.095 -3.871 -2.953 1.00 0.00 O ATOM 501 CB GLU A 34 -2.885 -5.073 -3.041 1.00 0.00 C ATOM 502 CG GLU A 34 -3.785 -5.068 -1.815 1.00 0.00 C ATOM 503 CD GLU A 34 -3.165 -5.788 -0.634 1.00 0.00 C ATOM 504 OE1 GLU A 34 -3.143 -7.036 -0.645 1.00 0.00 O ATOM 505 OE2 GLU A 34 -2.702 -5.104 0.303 1.00 0.00 O ATOM 0 H GLU A 34 -3.590 -3.651 -4.980 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.293 -3.091 -2.455 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.462 -5.408 -3.903 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.085 -5.798 -2.891 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.004 -4.038 -1.534 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.736 -5.539 -2.065 1.00 0.00 H new ATOM 512 N GLU A 35 -0.603 -4.031 -5.086 1.00 0.00 N ATOM 513 CA GLU A 35 0.740 -4.203 -5.628 1.00 0.00 C ATOM 514 C GLU A 35 1.614 -2.993 -5.314 1.00 0.00 C ATOM 515 O GLU A 35 2.709 -3.131 -4.768 1.00 0.00 O ATOM 516 CB GLU A 35 0.678 -4.423 -7.141 1.00 0.00 C ATOM 517 CG GLU A 35 0.115 -5.778 -7.537 1.00 0.00 C ATOM 518 CD GLU A 35 1.199 -6.793 -7.842 1.00 0.00 C ATOM 519 OE1 GLU A 35 1.991 -7.109 -6.928 1.00 0.00 O ATOM 520 OE2 GLU A 35 1.257 -7.271 -8.995 1.00 0.00 O ATOM 0 H GLU A 35 -1.345 -4.039 -5.786 1.00 0.00 H new ATOM 0 HA GLU A 35 1.184 -5.080 -5.158 1.00 0.00 H new ATOM 0 HB2 GLU A 35 0.066 -3.640 -7.589 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.681 -4.320 -7.556 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.515 -6.155 -6.731 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.524 -5.660 -8.412 1.00 0.00 H new