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 -23:sc= 0.466 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 : amide:sc= -1.43 K(o=-1.4,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 -11.738 5.369 -2.661 1.00 0.00 N ATOM 228 CA THR A 18 -12.021 5.443 -1.232 1.00 0.00 C ATOM 229 C THR A 18 -12.444 4.081 -0.691 1.00 0.00 C ATOM 230 O THR A 18 -12.458 3.088 -1.420 1.00 0.00 O ATOM 231 CB THR A 18 -13.118 6.474 -0.962 1.00 0.00 C ATOM 232 OG1 THR A 18 -14.063 6.488 -2.017 1.00 0.00 O ATOM 233 CG2 THR A 18 -12.587 7.883 -0.802 1.00 0.00 C ATOM 0 HA THR A 18 -11.109 5.750 -0.721 1.00 0.00 H new ATOM 0 HB THR A 18 -13.579 6.167 -0.023 1.00 0.00 H new ATOM 0 HG1 THR A 18 -13.651 6.129 -2.830 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.416 8.565 -0.613 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.891 7.917 0.036 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.071 8.183 -1.714 1.00 0.00 H new ATOM 241 N GLU A 19 -12.788 4.040 0.593 1.00 0.00 N ATOM 242 CA GLU A 19 -13.212 2.798 1.231 1.00 0.00 C ATOM 243 C GLU A 19 -14.430 2.214 0.524 1.00 0.00 C ATOM 244 O GLU A 19 -14.511 1.006 0.302 1.00 0.00 O ATOM 245 CB GLU A 19 -13.532 3.043 2.707 1.00 0.00 C ATOM 246 CG GLU A 19 -13.080 1.916 3.622 1.00 0.00 C ATOM 247 CD GLU A 19 -13.354 2.207 5.085 1.00 0.00 C ATOM 248 OE1 GLU A 19 -14.484 2.632 5.405 1.00 0.00 O ATOM 249 OE2 GLU A 19 -12.438 2.011 5.911 1.00 0.00 O ATOM 0 H GLU A 19 -12.781 4.851 1.211 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.394 2.082 1.158 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -13.056 3.971 3.024 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.607 3.182 2.819 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.589 0.995 3.337 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.012 1.746 3.483 1.00 0.00 H new ATOM 256 N GLU A 20 -15.376 3.078 0.172 1.00 0.00 N ATOM 257 CA GLU A 20 -16.590 2.648 -0.512 1.00 0.00 C ATOM 258 C GLU A 20 -16.269 2.115 -1.904 1.00 0.00 C ATOM 259 O GLU A 20 -16.677 1.013 -2.268 1.00 0.00 O ATOM 260 CB GLU A 20 -17.582 3.809 -0.614 1.00 0.00 C ATOM 261 CG GLU A 20 -18.346 4.071 0.674 1.00 0.00 C ATOM 262 CD GLU A 20 -18.005 5.411 1.295 1.00 0.00 C ATOM 263 OE1 GLU A 20 -17.685 6.352 0.538 1.00 0.00 O ATOM 264 OE2 GLU A 20 -18.058 5.520 2.538 1.00 0.00 O ATOM 0 H GLU A 20 -15.325 4.081 0.349 1.00 0.00 H new ATOM 0 HA GLU A 20 -17.041 1.845 0.071 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.043 4.713 -0.897 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.294 3.599 -1.413 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -19.416 4.031 0.471 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.127 3.278 1.389 1.00 0.00 H new ATOM 271 N GLU A 21 -15.533 2.906 -2.678 1.00 0.00 N ATOM 272 CA GLU A 21 -15.156 2.514 -4.032 1.00 0.00 C ATOM 273 C GLU A 21 -14.325 1.234 -4.017 1.00 0.00 C ATOM 274 O GLU A 21 -14.374 0.440 -4.956 1.00 0.00 O ATOM 275 CB GLU A 21 -14.370 3.640 -4.710 1.00 0.00 C ATOM 276 CG GLU A 21 -15.191 4.437 -5.710 1.00 0.00 C ATOM 277 CD GLU A 21 -14.340 5.361 -6.558 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.942 6.432 -6.053 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.069 5.013 -7.727 1.00 0.00 O ATOM 0 H GLU A 21 -15.186 3.821 -2.392 1.00 0.00 H new ATOM 0 HA GLU A 21 -16.069 2.325 -4.597 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.987 4.316 -3.946 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.506 3.213 -5.220 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.733 3.750 -6.360 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.937 5.025 -5.175 1.00 0.00 H new ATOM 286 N TRP A 22 -13.565 1.041 -2.943 1.00 0.00 N ATOM 287 CA TRP A 22 -12.723 -0.143 -2.805 1.00 0.00 C ATOM 288 C TRP A 22 -13.555 -1.419 -2.907 1.00 0.00 C ATOM 289 O TRP A 22 -13.066 -2.456 -3.354 1.00 0.00 O ATOM 290 CB TRP A 22 -11.978 -0.111 -1.469 1.00 0.00 C ATOM 291 CG TRP A 22 -10.956 -1.198 -1.333 1.00 0.00 C ATOM 292 CD1 TRP A 22 -10.986 -2.245 -0.458 1.00 0.00 C ATOM 293 CD2 TRP A 22 -9.751 -1.344 -2.093 1.00 0.00 C ATOM 294 NE1 TRP A 22 -9.874 -3.035 -0.627 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.101 -2.502 -1.626 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.159 -0.608 -3.124 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -7.889 -2.940 -2.154 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -7.957 -1.045 -3.648 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.333 -2.201 -3.162 1.00 0.00 C ATOM 0 H TRP A 22 -13.515 1.688 -2.156 1.00 0.00 H new ATOM 0 HA TRP A 22 -11.997 -0.139 -3.618 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.487 0.856 -1.358 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.700 -0.197 -0.657 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -11.770 -2.426 0.263 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -9.659 -3.879 -0.096 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.632 0.285 -3.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.406 -3.831 -1.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.491 -0.486 -4.446 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.393 -2.515 -3.592 1.00 0.00 H new ATOM 310 N ASP A 23 -14.813 -1.334 -2.488 1.00 0.00 N ATOM 311 CA ASP A 23 -15.713 -2.481 -2.532 1.00 0.00 C ATOM 312 C ASP A 23 -16.380 -2.600 -3.900 1.00 0.00 C ATOM 313 O ASP A 23 -16.775 -3.690 -4.315 1.00 0.00 O ATOM 314 CB ASP A 23 -16.777 -2.363 -1.439 1.00 0.00 C ATOM 315 CG ASP A 23 -16.422 -3.159 -0.199 1.00 0.00 C ATOM 316 OD1 ASP A 23 -15.216 -3.367 0.049 1.00 0.00 O ATOM 317 OD2 ASP A 23 -17.352 -3.575 0.526 1.00 0.00 O ATOM 0 H ASP A 23 -15.233 -0.483 -2.114 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.123 -3.381 -2.358 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.903 -1.314 -1.170 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -17.734 -2.710 -1.828 1.00 0.00 H new ATOM 322 N LEU A 24 -16.503 -1.474 -4.596 1.00 0.00 N ATOM 323 CA LEU A 24 -17.123 -1.456 -5.917 1.00 0.00 C ATOM 324 C LEU A 24 -16.074 -1.563 -7.021 1.00 0.00 C ATOM 325 O LEU A 24 -16.332 -1.206 -8.171 1.00 0.00 O ATOM 326 CB LEU A 24 -17.942 -0.177 -6.101 1.00 0.00 C ATOM 327 CG LEU A 24 -18.725 0.276 -4.868 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.930 1.783 -4.890 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.063 -0.444 -4.794 1.00 0.00 C ATOM 0 H LEU A 24 -16.182 -0.563 -4.268 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.784 -2.320 -5.988 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.269 0.627 -6.400 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.643 -0.328 -6.922 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.147 0.021 -3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.489 2.087 -4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.961 2.282 -4.896 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.487 2.061 -5.784 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.608 -0.110 -3.911 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.647 -0.220 -5.687 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -19.895 -1.519 -4.731 1.00 0.00 H new ATOM 341 N LEU A 25 -14.890 -2.056 -6.669 1.00 0.00 N ATOM 342 CA LEU A 25 -13.808 -2.208 -7.633 1.00 0.00 C ATOM 343 C LEU A 25 -13.793 -3.617 -8.217 1.00 0.00 C ATOM 344 O LEU A 25 -14.650 -4.440 -7.899 1.00 0.00 O ATOM 345 CB LEU A 25 -12.462 -1.901 -6.974 1.00 0.00 C ATOM 346 CG LEU A 25 -12.035 -0.433 -7.026 1.00 0.00 C ATOM 347 CD1 LEU A 25 -10.669 -0.252 -6.384 1.00 0.00 C ATOM 348 CD2 LEU A 25 -12.022 0.065 -8.464 1.00 0.00 C ATOM 0 H LEU A 25 -14.657 -2.357 -5.723 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.976 -1.500 -8.445 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.506 -2.214 -5.931 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.693 -2.505 -7.456 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.758 0.158 -6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.382 0.798 -6.430 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.711 -0.571 -5.343 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.933 -0.853 -6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.716 1.111 -8.484 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.320 -0.530 -9.049 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.021 -0.029 -8.891 1.00 0.00 H new ATOM 360 N ASP A 26 -12.812 -3.887 -9.072 1.00 0.00 N ATOM 361 CA ASP A 26 -12.685 -5.196 -9.701 1.00 0.00 C ATOM 362 C ASP A 26 -11.588 -6.018 -9.029 1.00 0.00 C ATOM 363 O ASP A 26 -10.770 -5.484 -8.281 1.00 0.00 O ATOM 364 CB ASP A 26 -12.382 -5.042 -11.192 1.00 0.00 C ATOM 365 CG ASP A 26 -13.638 -4.859 -12.021 1.00 0.00 C ATOM 366 OD1 ASP A 26 -14.317 -3.825 -11.847 1.00 0.00 O ATOM 367 OD2 ASP A 26 -13.942 -5.747 -12.844 1.00 0.00 O ATOM 0 H ASP A 26 -12.093 -3.216 -9.345 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.633 -5.722 -9.583 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.724 -4.185 -11.340 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.843 -5.922 -11.543 1.00 0.00 H new ATOM 372 N SER A 27 -11.580 -7.318 -9.304 1.00 0.00 N ATOM 373 CA SER A 27 -10.584 -8.214 -8.727 1.00 0.00 C ATOM 374 C SER A 27 -9.172 -7.780 -9.110 1.00 0.00 C ATOM 375 O SER A 27 -8.219 -8.000 -8.361 1.00 0.00 O ATOM 376 CB SER A 27 -10.831 -9.651 -9.190 1.00 0.00 C ATOM 377 OG SER A 27 -11.660 -10.347 -8.275 1.00 0.00 O ATOM 0 H SER A 27 -12.251 -7.774 -9.922 1.00 0.00 H new ATOM 0 HA SER A 27 -10.677 -8.167 -7.642 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.298 -9.644 -10.175 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.879 -10.172 -9.292 1.00 0.00 H new ATOM 0 HG SER A 27 -11.804 -11.262 -8.595 1.00 0.00 H new ATOM 383 N SER A 28 -9.045 -7.163 -10.280 1.00 0.00 N ATOM 384 CA SER A 28 -7.749 -6.699 -10.761 1.00 0.00 C ATOM 385 C SER A 28 -7.361 -5.381 -10.098 1.00 0.00 C ATOM 386 O SER A 28 -6.188 -5.144 -9.805 1.00 0.00 O ATOM 387 CB SER A 28 -7.778 -6.527 -12.282 1.00 0.00 C ATOM 388 OG SER A 28 -6.486 -6.694 -12.839 1.00 0.00 O ATOM 0 H SER A 28 -9.823 -6.973 -10.912 1.00 0.00 H new ATOM 0 HA SER A 28 -7.003 -7.450 -10.500 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.463 -7.253 -12.720 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.160 -5.537 -12.532 1.00 0.00 H new ATOM 0 HG SER A 28 -6.532 -6.581 -13.811 1.00 0.00 H new ATOM 394 N GLN A 29 -8.352 -4.528 -9.862 1.00 0.00 N ATOM 395 CA GLN A 29 -8.113 -3.234 -9.233 1.00 0.00 C ATOM 396 C GLN A 29 -7.659 -3.408 -7.787 1.00 0.00 C ATOM 397 O GLN A 29 -6.699 -2.777 -7.346 1.00 0.00 O ATOM 398 CB GLN A 29 -9.379 -2.377 -9.281 1.00 0.00 C ATOM 399 CG GLN A 29 -9.990 -2.272 -10.668 1.00 0.00 C ATOM 400 CD GLN A 29 -9.415 -1.123 -11.472 1.00 0.00 C ATOM 401 OE1 GLN A 29 -8.576 -1.323 -12.350 1.00 0.00 O ATOM 402 NE2 GLN A 29 -9.867 0.091 -11.177 1.00 0.00 N ATOM 0 H GLN A 29 -9.328 -4.709 -10.097 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.321 -2.731 -9.787 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.118 -2.797 -8.598 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.144 -1.376 -8.920 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.824 -3.206 -11.206 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.069 -2.143 -10.577 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.563 0.211 -10.441 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.518 0.903 -11.686 1.00 0.00 H new ATOM 411 N LYS A 30 -8.357 -4.269 -7.053 1.00 0.00 N ATOM 412 CA LYS A 30 -8.027 -4.529 -5.657 1.00 0.00 C ATOM 413 C LYS A 30 -6.602 -5.057 -5.523 1.00 0.00 C ATOM 414 O LYS A 30 -5.940 -4.836 -4.508 1.00 0.00 O ATOM 415 CB LYS A 30 -9.017 -5.530 -5.058 1.00 0.00 C ATOM 416 CG LYS A 30 -10.068 -4.887 -4.169 1.00 0.00 C ATOM 417 CD LYS A 30 -10.868 -5.933 -3.410 1.00 0.00 C ATOM 418 CE LYS A 30 -11.903 -5.291 -2.499 1.00 0.00 C ATOM 419 NZ LYS A 30 -12.259 -6.174 -1.353 1.00 0.00 N ATOM 0 H LYS A 30 -9.155 -4.799 -7.403 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.096 -3.589 -5.110 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.515 -6.065 -5.867 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.466 -6.271 -4.478 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.585 -4.212 -3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.741 -4.283 -4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.366 -6.596 -4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.192 -6.550 -2.817 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.517 -4.344 -2.121 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.801 -5.063 -3.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.967 -5.700 -0.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.651 -7.068 -1.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.408 -6.372 -0.789 1.00 0.00 H new ATOM 433 N ARG A 31 -6.135 -5.755 -6.553 1.00 0.00 N ATOM 434 CA ARG A 31 -4.789 -6.315 -6.549 1.00 0.00 C ATOM 435 C ARG A 31 -3.779 -5.312 -7.098 1.00 0.00 C ATOM 436 O ARG A 31 -2.617 -5.301 -6.695 1.00 0.00 O ATOM 437 CB ARG A 31 -4.746 -7.602 -7.375 1.00 0.00 C ATOM 438 CG ARG A 31 -3.665 -8.574 -6.931 1.00 0.00 C ATOM 439 CD ARG A 31 -3.040 -9.296 -8.114 1.00 0.00 C ATOM 440 NE ARG A 31 -3.035 -10.745 -7.931 1.00 0.00 N ATOM 441 CZ ARG A 31 -2.174 -11.390 -7.146 1.00 0.00 C ATOM 442 NH1 ARG A 31 -1.248 -10.718 -6.472 1.00 0.00 N ATOM 443 NH2 ARG A 31 -2.237 -12.710 -7.037 1.00 0.00 N ATOM 0 H ARG A 31 -6.669 -5.946 -7.401 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.522 -6.544 -5.517 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.715 -8.096 -7.313 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.585 -7.346 -8.422 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.892 -8.034 -6.384 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.092 -9.304 -6.243 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.590 -9.047 -9.022 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.018 -8.945 -8.254 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.732 -11.295 -8.434 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.194 -9.703 -6.554 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.591 -11.217 -5.872 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.945 -13.231 -7.554 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.578 -13.204 -6.436 1.00 0.00 H new ATOM 457 N LEU A 32 -4.232 -4.470 -8.022 1.00 0.00 N ATOM 458 CA LEU A 32 -3.368 -3.463 -8.626 1.00 0.00 C ATOM 459 C LEU A 32 -2.994 -2.390 -7.613 1.00 0.00 C ATOM 460 O LEU A 32 -1.826 -2.023 -7.481 1.00 0.00 O ATOM 461 CB LEU A 32 -4.063 -2.826 -9.829 1.00 0.00 C ATOM 462 CG LEU A 32 -3.971 -3.630 -11.127 1.00 0.00 C ATOM 463 CD1 LEU A 32 -5.234 -3.453 -11.956 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.744 -3.215 -11.924 1.00 0.00 C ATOM 0 H LEU A 32 -5.191 -4.466 -8.368 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.454 -3.954 -8.960 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.115 -2.677 -9.585 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.632 -1.839 -9.999 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.874 -4.686 -10.873 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.150 -4.032 -12.875 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.095 -3.801 -11.386 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.363 -2.399 -12.202 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.694 -3.797 -12.844 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.810 -2.155 -12.168 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.847 -3.395 -11.331 1.00 0.00 H new ATOM 476 N TYR A 33 -3.993 -1.895 -6.896 1.00 0.00 N ATOM 477 CA TYR A 33 -3.775 -0.866 -5.887 1.00 0.00 C ATOM 478 C TYR A 33 -2.931 -1.406 -4.738 1.00 0.00 C ATOM 479 O TYR A 33 -2.198 -0.662 -4.087 1.00 0.00 O ATOM 480 CB TYR A 33 -5.114 -0.355 -5.353 1.00 0.00 C ATOM 481 CG TYR A 33 -4.979 0.778 -4.360 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.804 0.523 -3.006 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.024 2.102 -4.779 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.680 1.555 -2.096 1.00 0.00 C ATOM 485 CE2 TYR A 33 -4.899 3.140 -3.874 1.00 0.00 C ATOM 486 CZ TYR A 33 -4.728 2.861 -2.535 1.00 0.00 C ATOM 487 OH TYR A 33 -4.604 3.892 -1.632 1.00 0.00 O ATOM 0 H TYR A 33 -4.965 -2.190 -6.994 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.239 -0.040 -6.354 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.726 -0.021 -6.191 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.645 -1.180 -4.879 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.764 -0.499 -2.659 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -5.159 2.324 -5.827 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.546 1.340 -1.046 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.935 4.164 -4.215 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.658 4.749 -2.104 1.00 0.00 H new ATOM 497 N GLU A 34 -3.040 -2.708 -4.496 1.00 0.00 N ATOM 498 CA GLU A 34 -2.287 -3.352 -3.426 1.00 0.00 C ATOM 499 C GLU A 34 -0.874 -3.697 -3.886 1.00 0.00 C ATOM 500 O GLU A 34 0.061 -3.719 -3.086 1.00 0.00 O ATOM 501 CB GLU A 34 -3.009 -4.619 -2.959 1.00 0.00 C ATOM 502 CG GLU A 34 -3.780 -4.436 -1.661 1.00 0.00 C ATOM 503 CD GLU A 34 -3.592 -5.596 -0.703 1.00 0.00 C ATOM 504 OE1 GLU A 34 -2.431 -5.896 -0.354 1.00 0.00 O ATOM 505 OE2 GLU A 34 -4.606 -6.205 -0.301 1.00 0.00 O ATOM 0 H GLU A 34 -3.642 -3.338 -5.026 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.217 -2.653 -2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.698 -4.943 -3.739 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.278 -5.417 -2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.457 -3.514 -1.177 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.841 -4.323 -1.885 1.00 0.00 H new ATOM 512 N GLU A 35 -0.725 -3.966 -5.180 1.00 0.00 N ATOM 513 CA GLU A 35 0.574 -4.309 -5.745 1.00 0.00 C ATOM 514 C GLU A 35 1.588 -3.197 -5.498 1.00 0.00 C ATOM 515 O GLU A 35 2.784 -3.453 -5.363 1.00 0.00 O ATOM 516 CB GLU A 35 0.445 -4.573 -7.247 1.00 0.00 C ATOM 517 CG GLU A 35 0.092 -6.013 -7.582 1.00 0.00 C ATOM 518 CD GLU A 35 1.286 -6.804 -8.082 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.327 -6.807 -7.393 1.00 0.00 O ATOM 520 OE2 GLU A 35 1.178 -7.422 -9.163 1.00 0.00 O ATOM 0 H GLU A 35 -1.489 -3.953 -5.856 1.00 0.00 H new ATOM 0 HA GLU A 35 0.929 -5.214 -5.252 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.320 -3.915 -7.659 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.385 -4.315 -7.735 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.316 -6.499 -6.696 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.691 -6.025 -8.341 1.00 0.00 H new