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 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -1.03 K(o=-1,f=-9.3!) 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 -11.242 5.031 -2.460 1.00 0.00 N ATOM 228 CA THR A 18 -11.544 5.114 -1.036 1.00 0.00 C ATOM 229 C THR A 18 -12.184 3.821 -0.540 1.00 0.00 C ATOM 230 O THR A 18 -12.303 2.849 -1.286 1.00 0.00 O ATOM 231 CB THR A 18 -12.475 6.295 -0.759 1.00 0.00 C ATOM 232 OG1 THR A 18 -13.730 6.103 -1.385 1.00 0.00 O ATOM 233 CG2 THR A 18 -11.920 7.620 -1.239 1.00 0.00 C ATOM 0 HA THR A 18 -10.607 5.265 -0.499 1.00 0.00 H new ATOM 0 HB THR A 18 -12.577 6.333 0.326 1.00 0.00 H new ATOM 0 HG1 THR A 18 -14.311 6.869 -1.194 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.630 8.416 -1.012 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.975 7.822 -0.736 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.756 7.577 -2.316 1.00 0.00 H new ATOM 241 N GLU A 19 -12.595 3.818 0.724 1.00 0.00 N ATOM 242 CA GLU A 19 -13.224 2.645 1.321 1.00 0.00 C ATOM 243 C GLU A 19 -14.515 2.291 0.589 1.00 0.00 C ATOM 244 O GLU A 19 -14.786 1.121 0.315 1.00 0.00 O ATOM 245 CB GLU A 19 -13.515 2.893 2.801 1.00 0.00 C ATOM 246 CG GLU A 19 -13.317 1.664 3.675 1.00 0.00 C ATOM 247 CD GLU A 19 -14.105 1.735 4.968 1.00 0.00 C ATOM 248 OE1 GLU A 19 -15.278 2.163 4.927 1.00 0.00 O ATOM 249 OE2 GLU A 19 -13.548 1.364 6.023 1.00 0.00 O ATOM 0 H GLU A 19 -12.504 4.614 1.355 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.533 1.807 1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.868 3.693 3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.542 3.242 2.907 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.617 0.775 3.119 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.257 1.553 3.905 1.00 0.00 H new ATOM 256 N GLU A 20 -15.310 3.309 0.276 1.00 0.00 N ATOM 257 CA GLU A 20 -16.573 3.107 -0.425 1.00 0.00 C ATOM 258 C GLU A 20 -16.333 2.618 -1.850 1.00 0.00 C ATOM 259 O GLU A 20 -17.097 1.810 -2.377 1.00 0.00 O ATOM 260 CB GLU A 20 -17.383 4.406 -0.444 1.00 0.00 C ATOM 261 CG GLU A 20 -18.604 4.376 0.461 1.00 0.00 C ATOM 262 CD GLU A 20 -19.902 4.266 -0.316 1.00 0.00 C ATOM 263 OE1 GLU A 20 -20.331 3.127 -0.596 1.00 0.00 O ATOM 264 OE2 GLU A 20 -20.489 5.318 -0.642 1.00 0.00 O ATOM 0 H GLU A 20 -15.102 4.283 0.497 1.00 0.00 H new ATOM 0 HA GLU A 20 -17.139 2.344 0.109 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.738 5.231 -0.142 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.704 4.609 -1.466 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.523 3.533 1.147 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.624 5.281 1.069 1.00 0.00 H new ATOM 271 N GLU A 21 -15.266 3.114 -2.467 1.00 0.00 N ATOM 272 CA GLU A 21 -14.925 2.728 -3.831 1.00 0.00 C ATOM 273 C GLU A 21 -14.279 1.346 -3.861 1.00 0.00 C ATOM 274 O GLU A 21 -14.414 0.608 -4.838 1.00 0.00 O ATOM 275 CB GLU A 21 -13.981 3.760 -4.454 1.00 0.00 C ATOM 276 CG GLU A 21 -14.677 4.730 -5.395 1.00 0.00 C ATOM 277 CD GLU A 21 -13.735 5.323 -6.424 1.00 0.00 C ATOM 278 OE1 GLU A 21 -12.683 5.863 -6.024 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.049 5.244 -7.630 1.00 0.00 O ATOM 0 H GLU A 21 -14.623 3.784 -2.045 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.846 2.690 -4.413 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.496 4.324 -3.657 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.195 3.238 -5.000 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.489 4.214 -5.907 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.127 5.535 -4.813 1.00 0.00 H new ATOM 286 N TRP A 22 -13.579 1.001 -2.785 1.00 0.00 N ATOM 287 CA TRP A 22 -12.914 -0.295 -2.689 1.00 0.00 C ATOM 288 C TRP A 22 -13.918 -1.436 -2.816 1.00 0.00 C ATOM 289 O TRP A 22 -13.585 -2.517 -3.301 1.00 0.00 O ATOM 290 CB TRP A 22 -12.162 -0.408 -1.362 1.00 0.00 C ATOM 291 CG TRP A 22 -11.230 -1.580 -1.307 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.377 -2.711 -0.558 1.00 0.00 C ATOM 293 CD2 TRP A 22 -10.005 -1.734 -2.031 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.319 -3.560 -0.772 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.462 -2.983 -1.673 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.313 -0.939 -2.950 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.263 -3.454 -2.200 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.122 -1.407 -3.472 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.608 -2.654 -3.097 1.00 0.00 C ATOM 0 H TRP A 22 -13.457 1.599 -1.968 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.202 -0.370 -3.511 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.594 0.507 -1.195 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.884 -0.488 -0.549 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.205 -2.910 0.106 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.192 -4.471 -0.332 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.702 0.024 -3.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.864 -4.415 -1.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.579 -0.800 -4.181 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.675 -2.992 -3.524 1.00 0.00 H new ATOM 310 N ASP A 23 -15.149 -1.187 -2.380 1.00 0.00 N ATOM 311 CA ASP A 23 -16.201 -2.195 -2.446 1.00 0.00 C ATOM 312 C ASP A 23 -16.785 -2.279 -3.854 1.00 0.00 C ATOM 313 O ASP A 23 -17.279 -3.328 -4.269 1.00 0.00 O ATOM 314 CB ASP A 23 -17.307 -1.874 -1.437 1.00 0.00 C ATOM 315 CG ASP A 23 -17.658 -3.065 -0.567 1.00 0.00 C ATOM 316 OD1 ASP A 23 -16.735 -3.816 -0.189 1.00 0.00 O ATOM 317 OD2 ASP A 23 -18.855 -3.245 -0.263 1.00 0.00 O ATOM 0 H ASP A 23 -15.442 -0.297 -1.978 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.763 -3.161 -2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.988 -1.046 -0.804 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.197 -1.542 -1.971 1.00 0.00 H new ATOM 322 N LEU A 24 -16.725 -1.170 -4.583 1.00 0.00 N ATOM 323 CA LEU A 24 -17.249 -1.119 -5.944 1.00 0.00 C ATOM 324 C LEU A 24 -16.144 -1.363 -6.969 1.00 0.00 C ATOM 325 O LEU A 24 -16.284 -1.010 -8.140 1.00 0.00 O ATOM 326 CB LEU A 24 -17.911 0.236 -6.206 1.00 0.00 C ATOM 327 CG LEU A 24 -18.725 0.796 -5.038 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.773 2.314 -5.103 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.131 0.215 -5.042 1.00 0.00 C ATOM 0 H LEU A 24 -16.319 -0.294 -4.255 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.993 -1.909 -6.047 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.137 0.957 -6.468 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.565 0.142 -7.073 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.237 0.507 -4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.356 2.696 -4.265 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.760 2.713 -5.052 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.238 2.624 -6.039 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.696 0.624 -4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.629 0.474 -5.977 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -20.077 -0.870 -4.948 1.00 0.00 H new ATOM 341 N LEU A 25 -15.047 -1.970 -6.525 1.00 0.00 N ATOM 342 CA LEU A 25 -13.923 -2.259 -7.409 1.00 0.00 C ATOM 343 C LEU A 25 -13.964 -3.708 -7.884 1.00 0.00 C ATOM 344 O LEU A 25 -14.804 -4.493 -7.443 1.00 0.00 O ATOM 345 CB LEU A 25 -12.600 -1.983 -6.693 1.00 0.00 C ATOM 346 CG LEU A 25 -12.101 -0.539 -6.788 1.00 0.00 C ATOM 347 CD1 LEU A 25 -10.810 -0.368 -6.003 1.00 0.00 C ATOM 348 CD2 LEU A 25 -11.900 -0.142 -8.243 1.00 0.00 C ATOM 0 H LEU A 25 -14.913 -2.271 -5.560 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.000 -1.607 -8.279 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.713 -2.244 -5.641 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.837 -2.643 -7.105 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.855 0.117 -6.353 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.470 0.665 -6.082 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.986 -0.613 -4.956 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.047 -1.033 -6.408 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.545 0.887 -8.294 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.164 -0.802 -8.702 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.846 -0.226 -8.777 1.00 0.00 H new ATOM 360 N ASP A 26 -13.052 -4.056 -8.786 1.00 0.00 N ATOM 361 CA ASP A 26 -12.984 -5.410 -9.321 1.00 0.00 C ATOM 362 C ASP A 26 -11.709 -6.112 -8.863 1.00 0.00 C ATOM 363 O ASP A 26 -10.965 -5.592 -8.032 1.00 0.00 O ATOM 364 CB ASP A 26 -13.048 -5.382 -10.850 1.00 0.00 C ATOM 365 CG ASP A 26 -14.416 -5.765 -11.378 1.00 0.00 C ATOM 366 OD1 ASP A 26 -14.707 -6.978 -11.445 1.00 0.00 O ATOM 367 OD2 ASP A 26 -15.196 -4.854 -11.727 1.00 0.00 O ATOM 0 H ASP A 26 -12.350 -3.418 -9.162 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.840 -5.968 -8.941 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.792 -4.383 -11.203 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.301 -6.065 -11.255 1.00 0.00 H new ATOM 372 N SER A 27 -11.464 -7.298 -9.412 1.00 0.00 N ATOM 373 CA SER A 27 -10.281 -8.075 -9.060 1.00 0.00 C ATOM 374 C SER A 27 -9.018 -7.464 -9.666 1.00 0.00 C ATOM 375 O SER A 27 -7.910 -7.719 -9.195 1.00 0.00 O ATOM 376 CB SER A 27 -10.436 -9.522 -9.533 1.00 0.00 C ATOM 377 OG SER A 27 -11.160 -10.292 -8.589 1.00 0.00 O ATOM 0 H SER A 27 -12.069 -7.742 -10.103 1.00 0.00 H new ATOM 0 HA SER A 27 -10.182 -8.060 -7.975 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.951 -9.541 -10.494 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.452 -9.964 -9.690 1.00 0.00 H new ATOM 0 HG SER A 27 -11.247 -11.212 -8.915 1.00 0.00 H new ATOM 383 N SER A 28 -9.191 -6.659 -10.711 1.00 0.00 N ATOM 384 CA SER A 28 -8.061 -6.019 -11.374 1.00 0.00 C ATOM 385 C SER A 28 -7.598 -4.792 -10.595 1.00 0.00 C ATOM 386 O SER A 28 -6.409 -4.474 -10.569 1.00 0.00 O ATOM 387 CB SER A 28 -8.440 -5.620 -12.802 1.00 0.00 C ATOM 388 OG SER A 28 -7.959 -6.565 -13.741 1.00 0.00 O ATOM 0 H SER A 28 -10.100 -6.435 -11.115 1.00 0.00 H new ATOM 0 HA SER A 28 -7.239 -6.734 -11.411 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.524 -5.540 -12.885 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.029 -4.636 -13.029 1.00 0.00 H new ATOM 0 HG SER A 28 -8.216 -6.288 -14.645 1.00 0.00 H new ATOM 394 N GLN A 29 -8.544 -4.108 -9.962 1.00 0.00 N ATOM 395 CA GLN A 29 -8.234 -2.916 -9.182 1.00 0.00 C ATOM 396 C GLN A 29 -7.807 -3.287 -7.765 1.00 0.00 C ATOM 397 O GLN A 29 -6.995 -2.596 -7.151 1.00 0.00 O ATOM 398 CB GLN A 29 -9.447 -1.986 -9.136 1.00 0.00 C ATOM 399 CG GLN A 29 -9.910 -1.527 -10.508 1.00 0.00 C ATOM 400 CD GLN A 29 -11.019 -2.395 -11.070 1.00 0.00 C ATOM 401 OE1 GLN A 29 -12.165 -2.320 -10.629 1.00 0.00 O ATOM 402 NE2 GLN A 29 -10.681 -3.224 -12.051 1.00 0.00 N ATOM 0 H GLN A 29 -9.533 -4.359 -9.974 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.405 -2.399 -9.666 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.269 -2.498 -8.636 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.202 -1.112 -8.532 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.258 -0.496 -10.444 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.064 -1.536 -11.195 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.718 -3.253 -12.385 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.385 -3.832 -12.470 1.00 0.00 H new ATOM 411 N LYS A 30 -8.359 -4.382 -7.255 1.00 0.00 N ATOM 412 CA LYS A 30 -8.036 -4.846 -5.911 1.00 0.00 C ATOM 413 C LYS A 30 -6.624 -5.421 -5.857 1.00 0.00 C ATOM 414 O LYS A 30 -5.962 -5.372 -4.821 1.00 0.00 O ATOM 415 CB LYS A 30 -9.049 -5.900 -5.458 1.00 0.00 C ATOM 416 CG LYS A 30 -10.128 -5.352 -4.539 1.00 0.00 C ATOM 417 CD LYS A 30 -11.069 -6.450 -4.070 1.00 0.00 C ATOM 418 CE LYS A 30 -12.202 -5.890 -3.226 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.124 -6.960 -2.753 1.00 0.00 N ATOM 0 H LYS A 30 -9.032 -4.965 -7.752 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.084 -3.992 -5.236 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.521 -6.340 -6.337 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.520 -6.703 -4.945 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.664 -4.875 -3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.696 -4.582 -5.061 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.481 -6.971 -4.934 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.511 -7.185 -3.490 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.788 -5.362 -2.367 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.763 -5.160 -3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.883 -6.537 -2.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.539 -7.448 -3.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.595 -7.644 -2.175 1.00 0.00 H new ATOM 433 N ARG A 31 -6.168 -5.967 -6.981 1.00 0.00 N ATOM 434 CA ARG A 31 -4.835 -6.553 -7.061 1.00 0.00 C ATOM 435 C ARG A 31 -3.798 -5.498 -7.435 1.00 0.00 C ATOM 436 O ARG A 31 -2.677 -5.508 -6.927 1.00 0.00 O ATOM 437 CB ARG A 31 -4.815 -7.689 -8.086 1.00 0.00 C ATOM 438 CG ARG A 31 -3.903 -8.842 -7.697 1.00 0.00 C ATOM 439 CD ARG A 31 -3.257 -9.475 -8.919 1.00 0.00 C ATOM 440 NE ARG A 31 -3.142 -10.925 -8.786 1.00 0.00 N ATOM 441 CZ ARG A 31 -2.875 -11.745 -9.802 1.00 0.00 C ATOM 442 NH1 ARG A 31 -2.695 -11.260 -11.024 1.00 0.00 N ATOM 443 NH2 ARG A 31 -2.787 -13.051 -9.594 1.00 0.00 N ATOM 0 H ARG A 31 -6.702 -6.015 -7.848 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.582 -6.953 -6.079 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.829 -8.067 -8.217 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.495 -7.292 -9.050 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.129 -8.483 -7.019 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.476 -9.595 -7.156 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.846 -9.237 -9.805 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.267 -9.045 -9.070 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.274 -11.334 -7.861 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.761 -10.256 -11.189 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.491 -11.892 -11.798 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.924 -13.428 -8.656 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.583 -13.679 -10.372 1.00 0.00 H new ATOM 457 N LEU A 32 -4.180 -4.589 -8.327 1.00 0.00 N ATOM 458 CA LEU A 32 -3.284 -3.529 -8.769 1.00 0.00 C ATOM 459 C LEU A 32 -3.023 -2.534 -7.646 1.00 0.00 C ATOM 460 O LEU A 32 -1.893 -2.086 -7.446 1.00 0.00 O ATOM 461 CB LEU A 32 -3.877 -2.810 -9.980 1.00 0.00 C ATOM 462 CG LEU A 32 -3.662 -3.515 -11.319 1.00 0.00 C ATOM 463 CD1 LEU A 32 -4.632 -2.985 -12.364 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.224 -3.343 -11.785 1.00 0.00 C ATOM 0 H LEU A 32 -5.105 -4.566 -8.757 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.334 -3.982 -9.053 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.948 -2.684 -9.821 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.444 -1.811 -10.039 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.854 -4.579 -11.184 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.464 -3.499 -13.310 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.655 -3.161 -12.033 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.473 -1.915 -12.499 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.088 -3.851 -12.740 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.004 -2.282 -11.904 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.548 -3.773 -11.046 1.00 0.00 H new ATOM 476 N TYR A 33 -4.076 -2.195 -6.914 1.00 0.00 N ATOM 477 CA TYR A 33 -3.965 -1.255 -5.805 1.00 0.00 C ATOM 478 C TYR A 33 -3.162 -1.860 -4.659 1.00 0.00 C ATOM 479 O TYR A 33 -2.558 -1.142 -3.862 1.00 0.00 O ATOM 480 CB TYR A 33 -5.356 -0.852 -5.310 1.00 0.00 C ATOM 481 CG TYR A 33 -5.339 0.295 -4.324 1.00 0.00 C ATOM 482 CD1 TYR A 33 -5.164 0.065 -2.966 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.499 1.606 -4.753 1.00 0.00 C ATOM 484 CE1 TYR A 33 -5.148 1.110 -2.061 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.484 2.658 -3.855 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.309 2.404 -2.511 1.00 0.00 C ATOM 487 OH TYR A 33 -5.294 3.447 -1.615 1.00 0.00 O ATOM 0 H TYR A 33 -5.017 -2.557 -7.068 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.443 -0.368 -6.163 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.971 -0.575 -6.166 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.830 -1.715 -4.843 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.038 -0.947 -2.611 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -5.637 1.808 -5.805 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.010 0.914 -1.008 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.609 3.672 -4.204 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.419 4.292 -2.095 1.00 0.00 H new ATOM 497 N GLU A 34 -3.158 -3.187 -4.582 1.00 0.00 N ATOM 498 CA GLU A 34 -2.429 -3.890 -3.533 1.00 0.00 C ATOM 499 C GLU A 34 -0.945 -3.993 -3.875 1.00 0.00 C ATOM 500 O GLU A 34 -0.096 -4.050 -2.986 1.00 0.00 O ATOM 501 CB GLU A 34 -3.015 -5.289 -3.326 1.00 0.00 C ATOM 502 CG GLU A 34 -3.992 -5.372 -2.164 1.00 0.00 C ATOM 503 CD GLU A 34 -4.292 -6.801 -1.758 1.00 0.00 C ATOM 504 OE1 GLU A 34 -3.475 -7.393 -1.022 1.00 0.00 O ATOM 505 OE2 GLU A 34 -5.344 -7.329 -2.174 1.00 0.00 O ATOM 0 H GLU A 34 -3.652 -3.797 -5.234 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.531 -3.320 -2.610 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.522 -5.601 -4.239 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.201 -5.994 -3.157 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.582 -4.834 -1.310 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.921 -4.873 -2.439 1.00 0.00 H new ATOM 512 N GLU A 35 -0.639 -4.014 -5.168 1.00 0.00 N ATOM 513 CA GLU A 35 0.743 -4.109 -5.626 1.00 0.00 C ATOM 514 C GLU A 35 1.577 -2.950 -5.090 1.00 0.00 C ATOM 515 O GLU A 35 2.636 -3.159 -4.496 1.00 0.00 O ATOM 516 CB GLU A 35 0.796 -4.126 -7.155 1.00 0.00 C ATOM 517 CG GLU A 35 0.646 -5.515 -7.754 1.00 0.00 C ATOM 518 CD GLU A 35 1.642 -5.781 -8.866 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.058 -4.811 -9.535 1.00 0.00 O ATOM 520 OE2 GLU A 35 2.005 -6.958 -9.069 1.00 0.00 O ATOM 0 H GLU A 35 -1.329 -3.967 -5.918 1.00 0.00 H new ATOM 0 HA GLU A 35 1.161 -5.040 -5.244 1.00 0.00 H new ATOM 0 HB2 GLU A 35 0.006 -3.484 -7.545 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.744 -3.699 -7.482 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.775 -6.261 -6.970 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.366 -5.632 -8.142 1.00 0.00 H new