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=-0.7,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 -11.536 4.990 -2.569 1.00 0.00 N ATOM 228 CA THR A 18 -11.890 5.094 -1.158 1.00 0.00 C ATOM 229 C THR A 18 -12.512 3.795 -0.656 1.00 0.00 C ATOM 230 O THR A 18 -12.573 2.803 -1.382 1.00 0.00 O ATOM 231 CB THR A 18 -12.861 6.255 -0.938 1.00 0.00 C ATOM 232 OG1 THR A 18 -14.091 6.013 -1.597 1.00 0.00 O ATOM 233 CG2 THR A 18 -12.327 7.583 -1.433 1.00 0.00 C ATOM 0 HA THR A 18 -10.977 5.281 -0.593 1.00 0.00 H new ATOM 0 HB THR A 18 -12.998 6.316 0.142 1.00 0.00 H new ATOM 0 HG1 THR A 18 -14.699 6.766 -1.443 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.064 8.364 -1.247 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.403 7.823 -0.906 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.128 7.519 -2.503 1.00 0.00 H new ATOM 241 N GLU A 19 -12.972 3.807 0.590 1.00 0.00 N ATOM 242 CA GLU A 19 -13.589 2.631 1.190 1.00 0.00 C ATOM 243 C GLU A 19 -14.831 2.210 0.409 1.00 0.00 C ATOM 244 O GLU A 19 -15.041 1.025 0.151 1.00 0.00 O ATOM 245 CB GLU A 19 -13.959 2.909 2.649 1.00 0.00 C ATOM 246 CG GLU A 19 -13.716 1.727 3.573 1.00 0.00 C ATOM 247 CD GLU A 19 -12.823 2.078 4.748 1.00 0.00 C ATOM 248 OE1 GLU A 19 -11.964 2.971 4.595 1.00 0.00 O ATOM 249 OE2 GLU A 19 -12.983 1.459 5.822 1.00 0.00 O ATOM 0 H GLU A 19 -12.929 4.620 1.205 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.866 1.816 1.156 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -13.382 3.763 3.005 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -15.011 3.190 2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -14.672 1.359 3.945 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -13.261 0.915 3.006 1.00 0.00 H new ATOM 256 N GLU A 20 -15.649 3.188 0.038 1.00 0.00 N ATOM 257 CA GLU A 20 -16.870 2.919 -0.714 1.00 0.00 C ATOM 258 C GLU A 20 -16.545 2.409 -2.114 1.00 0.00 C ATOM 259 O GLU A 20 -17.036 1.360 -2.533 1.00 0.00 O ATOM 260 CB GLU A 20 -17.727 4.183 -0.805 1.00 0.00 C ATOM 261 CG GLU A 20 -18.506 4.482 0.466 1.00 0.00 C ATOM 262 CD GLU A 20 -19.051 5.895 0.496 1.00 0.00 C ATOM 263 OE1 GLU A 20 -20.135 6.126 -0.081 1.00 0.00 O ATOM 264 OE2 GLU A 20 -18.395 6.773 1.096 1.00 0.00 O ATOM 0 H GLU A 20 -15.490 4.174 0.245 1.00 0.00 H new ATOM 0 HA GLU A 20 -17.429 2.147 -0.186 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.084 5.032 -1.035 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.427 4.079 -1.634 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -19.332 3.776 0.556 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -17.859 4.328 1.329 1.00 0.00 H new ATOM 271 N GLU A 21 -15.716 3.157 -2.833 1.00 0.00 N ATOM 272 CA GLU A 21 -15.324 2.780 -4.187 1.00 0.00 C ATOM 273 C GLU A 21 -14.632 1.421 -4.195 1.00 0.00 C ATOM 274 O GLU A 21 -14.708 0.680 -5.176 1.00 0.00 O ATOM 275 CB GLU A 21 -14.400 3.842 -4.787 1.00 0.00 C ATOM 276 CG GLU A 21 -15.119 4.840 -5.681 1.00 0.00 C ATOM 277 CD GLU A 21 -14.478 4.970 -7.048 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.545 5.788 -7.191 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.907 4.253 -7.976 1.00 0.00 O ATOM 0 H GLU A 21 -15.302 4.028 -2.501 1.00 0.00 H new ATOM 0 HA GLU A 21 -16.227 2.710 -4.794 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.907 4.381 -3.978 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.618 3.348 -5.364 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -16.158 4.532 -5.799 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.129 5.816 -5.195 1.00 0.00 H new ATOM 286 N TRP A 22 -13.958 1.098 -3.095 1.00 0.00 N ATOM 287 CA TRP A 22 -13.252 -0.173 -2.974 1.00 0.00 C ATOM 288 C TRP A 22 -14.201 -1.349 -3.191 1.00 0.00 C ATOM 289 O TRP A 22 -13.791 -2.411 -3.658 1.00 0.00 O ATOM 290 CB TRP A 22 -12.592 -0.282 -1.599 1.00 0.00 C ATOM 291 CG TRP A 22 -11.669 -1.457 -1.473 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.891 -2.601 -0.761 1.00 0.00 C ATOM 293 CD2 TRP A 22 -10.379 -1.601 -2.074 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.817 -3.448 -0.884 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.875 -2.858 -1.685 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.599 -0.792 -2.906 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.629 -3.321 -2.098 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.362 -1.253 -3.315 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.888 -2.508 -2.912 1.00 0.00 C ATOM 0 H TRP A 22 -13.886 1.699 -2.274 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.482 -0.207 -3.745 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -12.034 0.632 -1.399 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -13.368 -0.355 -0.837 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.781 -2.809 -0.185 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.734 -4.367 -0.450 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.957 0.176 -3.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -8.260 -4.287 -1.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.751 -0.635 -3.956 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.918 -2.841 -3.251 1.00 0.00 H new ATOM 310 N ASP A 23 -15.469 -1.150 -2.847 1.00 0.00 N ATOM 311 CA ASP A 23 -16.476 -2.195 -3.002 1.00 0.00 C ATOM 312 C ASP A 23 -17.005 -2.240 -4.433 1.00 0.00 C ATOM 313 O ASP A 23 -17.508 -3.269 -4.885 1.00 0.00 O ATOM 314 CB ASP A 23 -17.632 -1.964 -2.028 1.00 0.00 C ATOM 315 CG ASP A 23 -17.335 -2.500 -0.641 1.00 0.00 C ATOM 316 OD1 ASP A 23 -17.568 -3.705 -0.408 1.00 0.00 O ATOM 317 OD2 ASP A 23 -16.869 -1.716 0.212 1.00 0.00 O ATOM 0 H ASP A 23 -15.824 -0.276 -2.459 1.00 0.00 H new ATOM 0 HA ASP A 23 -16.004 -3.152 -2.780 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -17.842 -0.896 -1.965 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.531 -2.444 -2.415 1.00 0.00 H new ATOM 322 N LEU A 24 -16.891 -1.120 -5.142 1.00 0.00 N ATOM 323 CA LEU A 24 -17.361 -1.037 -6.521 1.00 0.00 C ATOM 324 C LEU A 24 -16.230 -1.320 -7.509 1.00 0.00 C ATOM 325 O LEU A 24 -16.313 -0.951 -8.681 1.00 0.00 O ATOM 326 CB LEU A 24 -17.958 0.345 -6.797 1.00 0.00 C ATOM 327 CG LEU A 24 -18.793 0.929 -5.658 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.750 2.449 -5.689 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.229 0.433 -5.742 1.00 0.00 C ATOM 0 H LEU A 24 -16.478 -0.259 -4.785 1.00 0.00 H new ATOM 0 HA LEU A 24 -18.132 -1.795 -6.657 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.146 1.036 -7.023 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.581 0.283 -7.689 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.368 0.593 -4.712 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.350 2.847 -4.871 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.719 2.786 -5.580 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.150 2.805 -6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.809 0.859 -4.923 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.665 0.739 -6.693 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -20.243 -0.655 -5.670 1.00 0.00 H new ATOM 341 N LEU A 25 -15.176 -1.975 -7.032 1.00 0.00 N ATOM 342 CA LEU A 25 -14.035 -2.303 -7.878 1.00 0.00 C ATOM 343 C LEU A 25 -14.042 -3.781 -8.255 1.00 0.00 C ATOM 344 O LEU A 25 -14.932 -4.530 -7.852 1.00 0.00 O ATOM 345 CB LEU A 25 -12.727 -1.954 -7.165 1.00 0.00 C ATOM 346 CG LEU A 25 -12.374 -0.466 -7.152 1.00 0.00 C ATOM 347 CD1 LEU A 25 -11.143 -0.216 -6.294 1.00 0.00 C ATOM 348 CD2 LEU A 25 -12.149 0.039 -8.570 1.00 0.00 C ATOM 0 H LEU A 25 -15.089 -2.289 -6.065 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.112 -1.713 -8.791 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.787 -2.307 -6.135 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.914 -2.501 -7.642 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.210 0.083 -6.719 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.907 0.848 -6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.339 -0.541 -5.272 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.299 -0.776 -6.697 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.899 1.100 -8.543 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.330 -0.516 -9.028 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.057 -0.105 -9.156 1.00 0.00 H new ATOM 360 N ASP A 26 -13.045 -4.194 -9.030 1.00 0.00 N ATOM 361 CA ASP A 26 -12.936 -5.583 -9.463 1.00 0.00 C ATOM 362 C ASP A 26 -11.731 -6.261 -8.819 1.00 0.00 C ATOM 363 O ASP A 26 -11.005 -5.649 -8.035 1.00 0.00 O ATOM 364 CB ASP A 26 -12.821 -5.657 -10.987 1.00 0.00 C ATOM 365 CG ASP A 26 -14.171 -5.569 -11.673 1.00 0.00 C ATOM 366 OD1 ASP A 26 -15.117 -6.239 -11.210 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.281 -4.829 -12.673 1.00 0.00 O ATOM 0 H ASP A 26 -12.300 -3.587 -9.372 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.838 -6.107 -9.147 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.183 -4.847 -11.340 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.334 -6.591 -11.267 1.00 0.00 H new ATOM 372 N SER A 27 -11.524 -7.531 -9.155 1.00 0.00 N ATOM 373 CA SER A 27 -10.407 -8.294 -8.611 1.00 0.00 C ATOM 374 C SER A 27 -9.076 -7.733 -9.100 1.00 0.00 C ATOM 375 O SER A 27 -8.065 -7.804 -8.400 1.00 0.00 O ATOM 376 CB SER A 27 -10.528 -9.767 -9.004 1.00 0.00 C ATOM 377 OG SER A 27 -11.401 -10.459 -8.128 1.00 0.00 O ATOM 0 H SER A 27 -12.116 -8.053 -9.802 1.00 0.00 H new ATOM 0 HA SER A 27 -10.439 -8.212 -7.525 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.897 -9.845 -10.027 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.543 -10.234 -8.985 1.00 0.00 H new ATOM 0 HG SER A 27 -11.462 -11.398 -8.402 1.00 0.00 H new ATOM 383 N SER A 28 -9.081 -7.176 -10.307 1.00 0.00 N ATOM 384 CA SER A 28 -7.874 -6.602 -10.891 1.00 0.00 C ATOM 385 C SER A 28 -7.526 -5.274 -10.225 1.00 0.00 C ATOM 386 O SER A 28 -6.361 -5.001 -9.935 1.00 0.00 O ATOM 387 CB SER A 28 -8.057 -6.401 -12.396 1.00 0.00 C ATOM 388 OG SER A 28 -6.901 -6.804 -13.109 1.00 0.00 O ATOM 0 H SER A 28 -9.908 -7.110 -10.900 1.00 0.00 H new ATOM 0 HA SER A 28 -7.052 -7.297 -10.723 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.918 -6.973 -12.740 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.268 -5.352 -12.603 1.00 0.00 H new ATOM 0 HG SER A 28 -7.044 -6.667 -14.069 1.00 0.00 H new ATOM 394 N GLN A 29 -8.543 -4.454 -9.985 1.00 0.00 N ATOM 395 CA GLN A 29 -8.345 -3.154 -9.353 1.00 0.00 C ATOM 396 C GLN A 29 -7.968 -3.317 -7.884 1.00 0.00 C ATOM 397 O GLN A 29 -7.120 -2.591 -7.366 1.00 0.00 O ATOM 398 CB GLN A 29 -9.613 -2.306 -9.471 1.00 0.00 C ATOM 399 CG GLN A 29 -10.192 -2.265 -10.875 1.00 0.00 C ATOM 400 CD GLN A 29 -9.621 -1.132 -11.707 1.00 0.00 C ATOM 401 OE1 GLN A 29 -10.035 0.092 -11.401 1.00 0.00 O flip ATOM 402 NE2 GLN A 29 -8.818 -1.354 -12.613 1.00 0.00 N flip ATOM 0 H GLN A 29 -9.513 -4.666 -10.218 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.528 -2.649 -9.869 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.367 -2.698 -8.788 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.390 -1.289 -9.150 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.994 -3.214 -11.374 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.275 -2.157 -10.815 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.527 -2.311 -12.814 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.443 -0.581 -13.163 1.00 0.00 H new ATOM 411 N LYS A 30 -8.605 -4.275 -7.220 1.00 0.00 N ATOM 412 CA LYS A 30 -8.340 -4.536 -5.812 1.00 0.00 C ATOM 413 C LYS A 30 -6.922 -5.061 -5.611 1.00 0.00 C ATOM 414 O LYS A 30 -6.314 -4.848 -4.562 1.00 0.00 O ATOM 415 CB LYS A 30 -9.355 -5.543 -5.268 1.00 0.00 C ATOM 416 CG LYS A 30 -10.526 -4.898 -4.546 1.00 0.00 C ATOM 417 CD LYS A 30 -11.295 -5.912 -3.716 1.00 0.00 C ATOM 418 CE LYS A 30 -12.533 -5.292 -3.085 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.278 -6.270 -2.247 1.00 0.00 N ATOM 0 H LYS A 30 -9.310 -4.884 -7.636 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.436 -3.598 -5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.735 -6.145 -6.093 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.848 -6.224 -4.584 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.161 -4.099 -3.900 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.195 -4.439 -5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.588 -6.752 -4.346 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.648 -6.310 -2.935 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.240 -4.439 -2.473 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.188 -4.912 -3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.114 -5.808 -1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.580 -7.072 -2.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.661 -6.614 -1.483 1.00 0.00 H new ATOM 433 N ARG A 31 -6.401 -5.748 -6.622 1.00 0.00 N ATOM 434 CA ARG A 31 -5.053 -6.303 -6.555 1.00 0.00 C ATOM 435 C ARG A 31 -4.017 -5.274 -6.995 1.00 0.00 C ATOM 436 O ARG A 31 -2.910 -5.223 -6.457 1.00 0.00 O ATOM 437 CB ARG A 31 -4.950 -7.553 -7.430 1.00 0.00 C ATOM 438 CG ARG A 31 -3.812 -8.479 -7.036 1.00 0.00 C ATOM 439 CD ARG A 31 -3.173 -9.126 -8.255 1.00 0.00 C ATOM 440 NE ARG A 31 -4.152 -9.837 -9.073 1.00 0.00 N ATOM 441 CZ ARG A 31 -3.837 -10.557 -10.148 1.00 0.00 C ATOM 442 NH1 ARG A 31 -2.572 -10.663 -10.537 1.00 0.00 N ATOM 443 NH2 ARG A 31 -4.789 -11.171 -10.836 1.00 0.00 N ATOM 0 H ARG A 31 -6.891 -5.934 -7.497 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.851 -6.575 -5.519 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.890 -8.103 -7.376 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.817 -7.250 -8.468 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.059 -7.917 -6.484 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.187 -9.253 -6.366 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.685 -8.360 -8.858 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.397 -9.820 -7.932 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.134 -9.779 -8.805 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.836 -10.192 -10.012 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.337 -11.216 -11.361 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.763 -11.092 -10.542 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.548 -11.723 -11.659 1.00 0.00 H new ATOM 457 N LEU A 32 -4.381 -4.455 -7.977 1.00 0.00 N ATOM 458 CA LEU A 32 -3.483 -3.428 -8.488 1.00 0.00 C ATOM 459 C LEU A 32 -3.230 -2.354 -7.436 1.00 0.00 C ATOM 460 O LEU A 32 -2.128 -1.814 -7.337 1.00 0.00 O ATOM 461 CB LEU A 32 -4.068 -2.794 -9.750 1.00 0.00 C ATOM 462 CG LEU A 32 -3.786 -3.556 -11.046 1.00 0.00 C ATOM 463 CD1 LEU A 32 -4.902 -3.328 -12.054 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.445 -3.137 -11.629 1.00 0.00 C ATOM 0 H LEU A 32 -5.292 -4.484 -8.434 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.532 -3.901 -8.734 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.147 -2.704 -9.627 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.673 -1.783 -9.847 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.744 -4.621 -10.817 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.684 -3.878 -12.969 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.846 -3.678 -11.637 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.977 -2.264 -12.279 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.260 -3.689 -12.551 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.459 -2.068 -11.843 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.653 -3.353 -10.912 1.00 0.00 H new ATOM 476 N TYR A 33 -4.257 -2.050 -6.652 1.00 0.00 N ATOM 477 CA TYR A 33 -4.148 -1.043 -5.604 1.00 0.00 C ATOM 478 C TYR A 33 -3.316 -1.560 -4.434 1.00 0.00 C ATOM 479 O TYR A 33 -2.745 -0.779 -3.673 1.00 0.00 O ATOM 480 CB TYR A 33 -5.539 -0.634 -5.114 1.00 0.00 C ATOM 481 CG TYR A 33 -5.545 0.639 -4.299 1.00 0.00 C ATOM 482 CD1 TYR A 33 -5.279 0.613 -2.935 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.816 1.865 -4.892 1.00 0.00 C ATOM 484 CE1 TYR A 33 -5.283 1.775 -2.186 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.822 3.031 -4.150 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.555 2.980 -2.798 1.00 0.00 C ATOM 487 OH TYR A 33 -5.560 4.139 -2.055 1.00 0.00 O ATOM 0 H TYR A 33 -5.176 -2.487 -6.722 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.647 -0.171 -6.025 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -6.195 -0.507 -5.975 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.955 -1.442 -4.513 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.066 -0.330 -2.453 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.026 1.908 -5.951 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.074 1.739 -1.127 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.035 3.977 -4.626 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.768 4.900 -2.637 1.00 0.00 H new ATOM 497 N GLU A 34 -3.251 -2.882 -4.296 1.00 0.00 N ATOM 498 CA GLU A 34 -2.488 -3.501 -3.218 1.00 0.00 C ATOM 499 C GLU A 34 -1.018 -3.640 -3.601 1.00 0.00 C ATOM 500 O GLU A 34 -0.136 -3.598 -2.743 1.00 0.00 O ATOM 501 CB GLU A 34 -3.072 -4.873 -2.877 1.00 0.00 C ATOM 502 CG GLU A 34 -4.107 -4.833 -1.765 1.00 0.00 C ATOM 503 CD GLU A 34 -4.161 -6.125 -0.973 1.00 0.00 C ATOM 504 OE1 GLU A 34 -3.708 -7.163 -1.499 1.00 0.00 O ATOM 505 OE2 GLU A 34 -4.656 -6.097 0.174 1.00 0.00 O ATOM 0 H GLU A 34 -3.717 -3.544 -4.917 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.555 -2.857 -2.341 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.528 -5.297 -3.772 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.262 -5.541 -2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.879 -4.007 -1.091 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.089 -4.633 -2.194 1.00 0.00 H new ATOM 512 N GLU A 35 -0.760 -3.807 -4.894 1.00 0.00 N ATOM 513 CA GLU A 35 0.603 -3.953 -5.390 1.00 0.00 C ATOM 514 C GLU A 35 1.445 -2.730 -5.039 1.00 0.00 C ATOM 515 O GLU A 35 2.654 -2.834 -4.831 1.00 0.00 O ATOM 516 CB GLU A 35 0.598 -4.164 -6.905 1.00 0.00 C ATOM 517 CG GLU A 35 0.219 -5.577 -7.320 1.00 0.00 C ATOM 518 CD GLU A 35 1.119 -6.124 -8.411 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.313 -5.759 -8.435 1.00 0.00 O ATOM 520 OE2 GLU A 35 0.628 -6.918 -9.243 1.00 0.00 O ATOM 0 H GLU A 35 -1.478 -3.845 -5.618 1.00 0.00 H new ATOM 0 HA GLU A 35 1.045 -4.826 -4.910 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.100 -3.461 -7.359 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.587 -3.931 -7.299 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.268 -6.233 -6.451 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.814 -5.585 -7.668 1.00 0.00 H new