USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 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= 0.0365 USER MOD Single : A 28 SER OG : rot 180:sc=-0.00161 USER MOD Single : A 29 GLN : amide:sc= -0.478 X(o=-0.48,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 -10.990 4.949 -2.282 1.00 0.00 N ATOM 228 CA THR A 18 -11.310 4.999 -0.861 1.00 0.00 C ATOM 229 C THR A 18 -11.995 3.713 -0.411 1.00 0.00 C ATOM 230 O THR A 18 -12.167 2.781 -1.197 1.00 0.00 O ATOM 231 CB THR A 18 -12.208 6.200 -0.561 1.00 0.00 C ATOM 232 OG1 THR A 18 -13.401 6.136 -1.323 1.00 0.00 O ATOM 233 CG2 THR A 18 -11.548 7.530 -0.852 1.00 0.00 C ATOM 0 HA THR A 18 -10.377 5.104 -0.308 1.00 0.00 H new ATOM 0 HB THR A 18 -12.417 6.144 0.507 1.00 0.00 H new ATOM 0 HG1 THR A 18 -13.963 6.912 -1.116 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.240 8.339 -0.617 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.650 7.632 -0.242 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.277 7.579 -1.907 1.00 0.00 H new ATOM 241 N GLU A 19 -12.385 3.670 0.858 1.00 0.00 N ATOM 242 CA GLU A 19 -13.053 2.498 1.414 1.00 0.00 C ATOM 243 C GLU A 19 -14.359 2.217 0.676 1.00 0.00 C ATOM 244 O GLU A 19 -14.691 1.066 0.397 1.00 0.00 O ATOM 245 CB GLU A 19 -13.325 2.701 2.907 1.00 0.00 C ATOM 246 CG GLU A 19 -12.870 1.538 3.772 1.00 0.00 C ATOM 247 CD GLU A 19 -11.567 1.822 4.493 1.00 0.00 C ATOM 248 OE1 GLU A 19 -11.589 2.586 5.481 1.00 0.00 O ATOM 249 OE2 GLU A 19 -10.523 1.280 4.070 1.00 0.00 O ATOM 0 H GLU A 19 -12.250 4.433 1.522 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.395 1.638 1.288 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.821 3.609 3.239 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.394 2.857 3.055 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.644 1.310 4.505 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.750 0.652 3.149 1.00 0.00 H new ATOM 256 N GLU A 20 -15.095 3.279 0.364 1.00 0.00 N ATOM 257 CA GLU A 20 -16.365 3.149 -0.341 1.00 0.00 C ATOM 258 C GLU A 20 -16.146 2.638 -1.763 1.00 0.00 C ATOM 259 O GLU A 20 -16.842 1.732 -2.222 1.00 0.00 O ATOM 260 CB GLU A 20 -17.095 4.495 -0.373 1.00 0.00 C ATOM 261 CG GLU A 20 -18.451 4.468 0.312 1.00 0.00 C ATOM 262 CD GLU A 20 -19.159 5.808 0.255 1.00 0.00 C ATOM 263 OE1 GLU A 20 -19.854 6.069 -0.748 1.00 0.00 O ATOM 264 OE2 GLU A 20 -19.017 6.595 1.215 1.00 0.00 O ATOM 0 H GLU A 20 -14.834 4.239 0.588 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.979 2.425 0.195 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.470 5.249 0.106 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.227 4.803 -1.410 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -19.077 3.710 -0.159 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.322 4.173 1.353 1.00 0.00 H new ATOM 271 N GLU A 21 -15.175 3.227 -2.454 1.00 0.00 N ATOM 272 CA GLU A 21 -14.864 2.832 -3.823 1.00 0.00 C ATOM 273 C GLU A 21 -14.249 1.437 -3.862 1.00 0.00 C ATOM 274 O GLU A 21 -14.418 0.700 -4.833 1.00 0.00 O ATOM 275 CB GLU A 21 -13.911 3.845 -4.463 1.00 0.00 C ATOM 276 CG GLU A 21 -14.583 4.758 -5.475 1.00 0.00 C ATOM 277 CD GLU A 21 -13.603 5.689 -6.162 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.045 6.572 -5.477 1.00 0.00 O ATOM 279 OE2 GLU A 21 -13.394 5.535 -7.383 1.00 0.00 O ATOM 0 H GLU A 21 -14.591 3.979 -2.089 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.795 2.812 -4.390 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.462 4.454 -3.679 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.099 3.308 -4.954 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.089 4.151 -6.226 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.349 5.349 -4.973 1.00 0.00 H new ATOM 286 N TRP A 22 -13.533 1.081 -2.799 1.00 0.00 N ATOM 287 CA TRP A 22 -12.891 -0.227 -2.711 1.00 0.00 C ATOM 288 C TRP A 22 -13.907 -1.351 -2.893 1.00 0.00 C ATOM 289 O TRP A 22 -13.572 -2.431 -3.379 1.00 0.00 O ATOM 290 CB TRP A 22 -12.181 -0.380 -1.365 1.00 0.00 C ATOM 291 CG TRP A 22 -11.302 -1.590 -1.291 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.487 -2.690 -0.502 1.00 0.00 C ATOM 293 CD2 TRP A 22 -10.100 -1.824 -2.032 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.473 -3.593 -0.709 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.609 -3.085 -1.643 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.391 -1.091 -2.987 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.442 -3.627 -2.178 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.232 -1.629 -3.516 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.769 -2.887 -3.110 1.00 0.00 C ATOM 0 H TRP A 22 -13.383 1.680 -1.987 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.156 -0.295 -3.513 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.579 0.509 -1.177 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.928 -0.433 -0.573 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.310 -2.829 0.184 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.379 -4.495 -0.243 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.742 -0.121 -3.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -8.082 -4.597 -1.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.675 -1.070 -4.254 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.861 -3.281 -3.542 1.00 0.00 H new ATOM 310 N ASP A 23 -15.149 -1.089 -2.498 1.00 0.00 N ATOM 311 CA ASP A 23 -16.214 -2.079 -2.617 1.00 0.00 C ATOM 312 C ASP A 23 -16.758 -2.128 -4.041 1.00 0.00 C ATOM 313 O ASP A 23 -17.257 -3.161 -4.490 1.00 0.00 O ATOM 314 CB ASP A 23 -17.344 -1.762 -1.637 1.00 0.00 C ATOM 315 CG ASP A 23 -17.182 -2.484 -0.313 1.00 0.00 C ATOM 316 OD1 ASP A 23 -16.835 -3.684 -0.330 1.00 0.00 O ATOM 317 OD2 ASP A 23 -17.401 -1.849 0.740 1.00 0.00 O ATOM 0 H ASP A 23 -15.443 -0.200 -2.093 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.795 -3.056 -2.375 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -17.376 -0.687 -1.460 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.298 -2.040 -2.085 1.00 0.00 H new ATOM 322 N LEU A 24 -16.662 -1.007 -4.748 1.00 0.00 N ATOM 323 CA LEU A 24 -17.148 -0.924 -6.122 1.00 0.00 C ATOM 324 C LEU A 24 -16.022 -1.174 -7.122 1.00 0.00 C ATOM 325 O LEU A 24 -16.125 -0.799 -8.290 1.00 0.00 O ATOM 326 CB LEU A 24 -17.779 0.446 -6.380 1.00 0.00 C ATOM 327 CG LEU A 24 -18.612 1.003 -5.225 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.633 2.523 -5.269 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.026 0.446 -5.273 1.00 0.00 C ATOM 0 H LEU A 24 -16.252 -0.143 -4.393 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.903 -1.698 -6.257 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -16.986 1.157 -6.611 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.413 0.377 -7.264 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.153 0.694 -4.286 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.230 2.903 -4.440 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.615 2.903 -5.187 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.069 2.854 -6.212 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.605 0.852 -4.444 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.496 0.726 -6.216 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -19.992 -0.641 -5.193 1.00 0.00 H new ATOM 341 N LEU A 25 -14.948 -1.808 -6.661 1.00 0.00 N ATOM 342 CA LEU A 25 -13.809 -2.104 -7.522 1.00 0.00 C ATOM 343 C LEU A 25 -13.906 -3.517 -8.086 1.00 0.00 C ATOM 344 O LEU A 25 -14.726 -4.319 -7.640 1.00 0.00 O ATOM 345 CB LEU A 25 -12.500 -1.940 -6.747 1.00 0.00 C ATOM 346 CG LEU A 25 -11.986 -0.503 -6.638 1.00 0.00 C ATOM 347 CD1 LEU A 25 -10.782 -0.435 -5.712 1.00 0.00 C ATOM 348 CD2 LEU A 25 -11.635 0.044 -8.016 1.00 0.00 C ATOM 0 H LEU A 25 -14.843 -2.126 -5.698 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.821 -1.399 -8.353 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.639 -2.337 -5.741 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.733 -2.548 -7.227 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.778 0.115 -6.215 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.431 0.595 -5.647 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.066 -0.785 -4.719 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.985 -1.066 -6.105 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.271 1.067 -7.920 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.860 -0.576 -8.467 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.522 0.033 -8.649 1.00 0.00 H new ATOM 360 N ASP A 26 -13.063 -3.816 -9.069 1.00 0.00 N ATOM 361 CA ASP A 26 -13.054 -5.133 -9.694 1.00 0.00 C ATOM 362 C ASP A 26 -11.889 -5.973 -9.180 1.00 0.00 C ATOM 363 O ASP A 26 -11.127 -5.533 -8.319 1.00 0.00 O ATOM 364 CB ASP A 26 -12.969 -4.998 -11.215 1.00 0.00 C ATOM 365 CG ASP A 26 -14.206 -4.352 -11.808 1.00 0.00 C ATOM 366 OD1 ASP A 26 -15.264 -4.374 -11.145 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.117 -3.822 -12.936 1.00 0.00 O ATOM 0 H ASP A 26 -12.377 -3.164 -9.450 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.984 -5.637 -9.432 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.092 -4.405 -11.476 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.830 -5.984 -11.657 1.00 0.00 H new ATOM 372 N SER A 27 -11.756 -7.181 -9.715 1.00 0.00 N ATOM 373 CA SER A 27 -10.683 -8.083 -9.311 1.00 0.00 C ATOM 374 C SER A 27 -9.326 -7.543 -9.750 1.00 0.00 C ATOM 375 O SER A 27 -8.311 -7.777 -9.093 1.00 0.00 O ATOM 376 CB SER A 27 -10.908 -9.474 -9.906 1.00 0.00 C ATOM 377 OG SER A 27 -12.290 -9.753 -10.045 1.00 0.00 O ATOM 0 H SER A 27 -12.378 -7.559 -10.430 1.00 0.00 H new ATOM 0 HA SER A 27 -10.691 -8.155 -8.223 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.421 -9.540 -10.879 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.445 -10.225 -9.267 1.00 0.00 H new ATOM 0 HG SER A 27 -12.406 -10.647 -10.429 1.00 0.00 H new ATOM 383 N SER A 28 -9.313 -6.820 -10.865 1.00 0.00 N ATOM 384 CA SER A 28 -8.080 -6.247 -11.391 1.00 0.00 C ATOM 385 C SER A 28 -7.623 -5.065 -10.544 1.00 0.00 C ATOM 386 O SER A 28 -6.431 -4.889 -10.295 1.00 0.00 O ATOM 387 CB SER A 28 -8.276 -5.803 -12.842 1.00 0.00 C ATOM 388 OG SER A 28 -9.191 -4.724 -12.926 1.00 0.00 O ATOM 0 H SER A 28 -10.143 -6.617 -11.422 1.00 0.00 H new ATOM 0 HA SER A 28 -7.309 -7.016 -11.355 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.318 -5.505 -13.267 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.641 -6.641 -13.436 1.00 0.00 H new ATOM 0 HG SER A 28 -9.298 -4.458 -13.863 1.00 0.00 H new ATOM 394 N GLN A 29 -8.581 -4.255 -10.102 1.00 0.00 N ATOM 395 CA GLN A 29 -8.278 -3.089 -9.281 1.00 0.00 C ATOM 396 C GLN A 29 -7.824 -3.507 -7.886 1.00 0.00 C ATOM 397 O GLN A 29 -6.817 -3.014 -7.376 1.00 0.00 O ATOM 398 CB GLN A 29 -9.503 -2.178 -9.179 1.00 0.00 C ATOM 399 CG GLN A 29 -10.129 -1.846 -10.524 1.00 0.00 C ATOM 400 CD GLN A 29 -9.429 -0.700 -11.225 1.00 0.00 C ATOM 401 OE1 GLN A 29 -8.592 -0.911 -12.102 1.00 0.00 O ATOM 402 NE2 GLN A 29 -9.769 0.526 -10.841 1.00 0.00 N ATOM 0 H GLN A 29 -9.573 -4.385 -10.299 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.465 -2.542 -9.759 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.251 -2.658 -8.548 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.216 -1.251 -8.683 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.100 -2.729 -11.162 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.179 -1.592 -10.379 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.468 0.656 -10.110 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.331 1.337 -11.278 1.00 0.00 H new ATOM 411 N LYS A 30 -8.573 -4.419 -7.275 1.00 0.00 N ATOM 412 CA LYS A 30 -8.248 -4.903 -5.938 1.00 0.00 C ATOM 413 C LYS A 30 -6.855 -5.527 -5.906 1.00 0.00 C ATOM 414 O LYS A 30 -6.180 -5.510 -4.877 1.00 0.00 O ATOM 415 CB LYS A 30 -9.291 -5.926 -5.478 1.00 0.00 C ATOM 416 CG LYS A 30 -10.093 -5.474 -4.269 1.00 0.00 C ATOM 417 CD LYS A 30 -11.328 -6.338 -4.065 1.00 0.00 C ATOM 418 CE LYS A 30 -12.541 -5.498 -3.695 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.666 -6.337 -3.198 1.00 0.00 N ATOM 0 H LYS A 30 -9.408 -4.838 -7.684 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.258 -4.052 -5.257 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.975 -6.131 -6.302 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.788 -6.864 -5.240 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.466 -5.517 -3.378 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.392 -4.434 -4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.536 -6.898 -4.977 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.137 -7.069 -3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.262 -4.774 -2.929 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.869 -4.930 -4.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.473 -5.727 -2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.950 -7.011 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.362 -6.860 -2.352 1.00 0.00 H new ATOM 433 N ARG A 31 -6.431 -6.078 -7.039 1.00 0.00 N ATOM 434 CA ARG A 31 -5.119 -6.708 -7.139 1.00 0.00 C ATOM 435 C ARG A 31 -4.053 -5.691 -7.530 1.00 0.00 C ATOM 436 O ARG A 31 -2.887 -5.826 -7.158 1.00 0.00 O ATOM 437 CB ARG A 31 -5.154 -7.846 -8.162 1.00 0.00 C ATOM 438 CG ARG A 31 -4.067 -8.886 -7.951 1.00 0.00 C ATOM 439 CD ARG A 31 -2.944 -8.737 -8.965 1.00 0.00 C ATOM 440 NE ARG A 31 -1.629 -8.944 -8.363 1.00 0.00 N ATOM 441 CZ ARG A 31 -1.179 -10.129 -7.957 1.00 0.00 C ATOM 442 NH1 ARG A 31 -1.933 -11.214 -8.086 1.00 0.00 N ATOM 443 NH2 ARG A 31 0.029 -10.231 -7.421 1.00 0.00 N ATOM 0 H ARG A 31 -6.977 -6.101 -7.900 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.864 -7.114 -6.160 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.127 -8.335 -8.116 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.055 -7.427 -9.163 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.663 -8.791 -6.943 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.498 -9.884 -8.029 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.089 -9.453 -9.774 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.987 -7.742 -9.409 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.021 -8.134 -8.247 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.863 -11.143 -8.498 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.582 -12.119 -7.773 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.614 -9.401 -7.320 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.374 -11.139 -7.110 1.00 0.00 H new ATOM 457 N LEU A 32 -4.457 -4.671 -8.281 1.00 0.00 N ATOM 458 CA LEU A 32 -3.535 -3.633 -8.721 1.00 0.00 C ATOM 459 C LEU A 32 -3.173 -2.703 -7.571 1.00 0.00 C ATOM 460 O LEU A 32 -2.025 -2.284 -7.434 1.00 0.00 O ATOM 461 CB LEU A 32 -4.153 -2.832 -9.868 1.00 0.00 C ATOM 462 CG LEU A 32 -4.046 -3.491 -11.244 1.00 0.00 C ATOM 463 CD1 LEU A 32 -5.267 -3.165 -12.089 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.773 -3.047 -11.948 1.00 0.00 C ATOM 0 H LEU A 32 -5.418 -4.542 -8.597 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.622 -4.115 -9.072 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.206 -2.659 -9.645 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.671 -1.855 -9.911 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.004 -4.572 -11.107 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.173 -3.643 -13.064 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.164 -3.533 -11.590 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.342 -2.085 -12.219 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.712 -3.525 -12.926 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.785 -1.964 -12.074 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.908 -3.333 -11.350 1.00 0.00 H new ATOM 476 N TYR A 33 -4.163 -2.387 -6.744 1.00 0.00 N ATOM 477 CA TYR A 33 -3.952 -1.508 -5.600 1.00 0.00 C ATOM 478 C TYR A 33 -3.113 -2.202 -4.533 1.00 0.00 C ATOM 479 O TYR A 33 -2.407 -1.551 -3.764 1.00 0.00 O ATOM 480 CB TYR A 33 -5.294 -1.079 -5.008 1.00 0.00 C ATOM 481 CG TYR A 33 -5.171 -0.046 -3.909 1.00 0.00 C ATOM 482 CD1 TYR A 33 -5.008 -0.431 -2.585 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.218 1.312 -4.197 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.895 0.509 -1.577 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.106 2.257 -3.195 1.00 0.00 C ATOM 486 CZ TYR A 33 -4.944 1.851 -1.887 1.00 0.00 C ATOM 487 OH TYR A 33 -4.832 2.789 -0.888 1.00 0.00 O ATOM 0 H TYR A 33 -5.120 -2.726 -6.844 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.415 -0.624 -5.944 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.920 -0.677 -5.804 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.805 -1.957 -4.613 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.969 -1.482 -2.338 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -5.344 1.634 -5.220 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.769 0.193 -0.552 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.145 3.309 -3.435 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.885 3.688 -1.275 1.00 0.00 H new ATOM 497 N GLU A 34 -3.194 -3.528 -4.495 1.00 0.00 N ATOM 498 CA GLU A 34 -2.441 -4.313 -3.524 1.00 0.00 C ATOM 499 C GLU A 34 -0.977 -4.428 -3.935 1.00 0.00 C ATOM 500 O GLU A 34 -0.090 -4.527 -3.086 1.00 0.00 O ATOM 501 CB GLU A 34 -3.056 -5.707 -3.377 1.00 0.00 C ATOM 502 CG GLU A 34 -4.035 -5.822 -2.221 1.00 0.00 C ATOM 503 CD GLU A 34 -4.400 -7.260 -1.908 1.00 0.00 C ATOM 504 OE1 GLU A 34 -4.667 -8.025 -2.858 1.00 0.00 O ATOM 505 OE2 GLU A 34 -4.420 -7.620 -0.713 1.00 0.00 O ATOM 0 H GLU A 34 -3.774 -4.082 -5.126 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.489 -3.801 -2.563 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.568 -5.968 -4.303 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.256 -6.435 -3.239 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.601 -5.360 -1.334 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.941 -5.265 -2.460 1.00 0.00 H new ATOM 512 N GLU A 35 -0.732 -4.417 -5.241 1.00 0.00 N ATOM 513 CA GLU A 35 0.626 -4.521 -5.765 1.00 0.00 C ATOM 514 C GLU A 35 1.452 -3.297 -5.384 1.00 0.00 C ATOM 515 O GLU A 35 2.649 -3.402 -5.116 1.00 0.00 O ATOM 516 CB GLU A 35 0.596 -4.677 -7.286 1.00 0.00 C ATOM 517 CG GLU A 35 0.307 -6.097 -7.746 1.00 0.00 C ATOM 518 CD GLU A 35 0.906 -6.401 -9.106 1.00 0.00 C ATOM 519 OE1 GLU A 35 0.283 -6.034 -10.124 1.00 0.00 O ATOM 520 OE2 GLU A 35 1.997 -7.005 -9.151 1.00 0.00 O ATOM 0 H GLU A 35 -1.455 -4.337 -5.956 1.00 0.00 H new ATOM 0 HA GLU A 35 1.092 -5.402 -5.325 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.162 -4.010 -7.697 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.555 -4.360 -7.695 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.702 -6.800 -7.013 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.771 -6.250 -7.785 1.00 0.00 H new