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 -18:sc= 0.384 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= -0.923 K(o=-0.92,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 -11.950 5.290 -2.568 1.00 0.00 N ATOM 228 CA THR A 18 -12.255 5.359 -1.143 1.00 0.00 C ATOM 229 C THR A 18 -12.798 4.026 -0.638 1.00 0.00 C ATOM 230 O THR A 18 -12.884 3.055 -1.390 1.00 0.00 O ATOM 231 CB THR A 18 -13.270 6.471 -0.872 1.00 0.00 C ATOM 232 OG1 THR A 18 -14.265 6.499 -1.881 1.00 0.00 O ATOM 233 CG2 THR A 18 -12.646 7.848 -0.805 1.00 0.00 C ATOM 0 HA THR A 18 -11.331 5.580 -0.609 1.00 0.00 H new ATOM 0 HB THR A 18 -13.701 6.237 0.102 1.00 0.00 H new ATOM 0 HG1 THR A 18 -13.944 6.016 -2.671 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.421 8.590 -0.610 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.909 7.875 -0.003 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.159 8.073 -1.754 1.00 0.00 H new ATOM 241 N GLU A 19 -13.163 3.986 0.640 1.00 0.00 N ATOM 242 CA GLU A 19 -13.698 2.772 1.246 1.00 0.00 C ATOM 243 C GLU A 19 -14.927 2.280 0.487 1.00 0.00 C ATOM 244 O GLU A 19 -15.164 1.076 0.384 1.00 0.00 O ATOM 245 CB GLU A 19 -14.056 3.024 2.713 1.00 0.00 C ATOM 246 CG GLU A 19 -13.667 1.883 3.638 1.00 0.00 C ATOM 247 CD GLU A 19 -13.651 2.297 5.098 1.00 0.00 C ATOM 248 OE1 GLU A 19 -14.728 2.287 5.729 1.00 0.00 O ATOM 249 OE2 GLU A 19 -12.561 2.631 5.608 1.00 0.00 O ATOM 0 H GLU A 19 -13.098 4.781 1.276 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.929 2.001 1.194 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -13.562 3.936 3.047 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -15.130 3.195 2.792 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -14.367 1.058 3.506 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.681 1.513 3.358 1.00 0.00 H new ATOM 256 N GLU A 20 -15.703 3.218 -0.044 1.00 0.00 N ATOM 257 CA GLU A 20 -16.906 2.880 -0.795 1.00 0.00 C ATOM 258 C GLU A 20 -16.550 2.350 -2.180 1.00 0.00 C ATOM 259 O GLU A 20 -17.012 1.284 -2.586 1.00 0.00 O ATOM 260 CB GLU A 20 -17.815 4.103 -0.923 1.00 0.00 C ATOM 261 CG GLU A 20 -18.552 4.451 0.361 1.00 0.00 C ATOM 262 CD GLU A 20 -17.871 5.555 1.143 1.00 0.00 C ATOM 263 OE1 GLU A 20 -17.521 6.587 0.532 1.00 0.00 O ATOM 264 OE2 GLU A 20 -17.687 5.389 2.368 1.00 0.00 O ATOM 0 H GLU A 20 -15.520 4.219 0.032 1.00 0.00 H new ATOM 0 HA GLU A 20 -17.436 2.099 -0.250 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.216 4.960 -1.232 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.544 3.922 -1.713 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -19.570 4.757 0.120 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.626 3.561 0.986 1.00 0.00 H new ATOM 271 N GLU A 21 -15.724 3.101 -2.900 1.00 0.00 N ATOM 272 CA GLU A 21 -15.303 2.707 -4.240 1.00 0.00 C ATOM 273 C GLU A 21 -14.542 1.386 -4.203 1.00 0.00 C ATOM 274 O GLU A 21 -14.579 0.610 -5.159 1.00 0.00 O ATOM 275 CB GLU A 21 -14.428 3.797 -4.863 1.00 0.00 C ATOM 276 CG GLU A 21 -15.204 4.779 -5.724 1.00 0.00 C ATOM 277 CD GLU A 21 -14.303 5.610 -6.617 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.446 6.342 -6.079 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.455 5.529 -7.854 1.00 0.00 O ATOM 0 H GLU A 21 -15.332 3.986 -2.578 1.00 0.00 H new ATOM 0 HA GLU A 21 -16.196 2.574 -4.851 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.922 4.344 -4.068 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.653 3.328 -5.469 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.916 4.231 -6.341 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.783 5.442 -5.081 1.00 0.00 H new ATOM 286 N TRP A 22 -13.855 1.133 -3.095 1.00 0.00 N ATOM 287 CA TRP A 22 -13.085 -0.096 -2.934 1.00 0.00 C ATOM 288 C TRP A 22 -13.980 -1.323 -3.086 1.00 0.00 C ATOM 289 O TRP A 22 -13.524 -2.387 -3.506 1.00 0.00 O ATOM 290 CB TRP A 22 -12.401 -0.118 -1.566 1.00 0.00 C ATOM 291 CG TRP A 22 -11.438 -1.254 -1.401 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.616 -2.373 -0.641 1.00 0.00 C ATOM 293 CD2 TRP A 22 -10.147 -1.380 -2.008 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.514 -3.190 -0.739 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.600 -2.602 -1.572 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.401 -0.580 -2.878 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.340 -3.040 -1.977 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.152 -1.017 -3.279 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.633 -2.237 -2.829 1.00 0.00 C ATOM 0 H TRP A 22 -13.815 1.763 -2.294 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.325 -0.123 -3.714 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.871 0.823 -1.418 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -13.162 -0.181 -0.788 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.494 -2.586 -0.049 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.397 -4.087 -0.268 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.793 0.363 -3.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.937 -3.980 -1.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.567 -0.407 -3.951 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.654 -2.550 -3.161 1.00 0.00 H new ATOM 310 N ASP A 23 -15.254 -1.167 -2.742 1.00 0.00 N ATOM 311 CA ASP A 23 -16.212 -2.263 -2.841 1.00 0.00 C ATOM 312 C ASP A 23 -16.749 -2.393 -4.264 1.00 0.00 C ATOM 313 O ASP A 23 -17.155 -3.477 -4.687 1.00 0.00 O ATOM 314 CB ASP A 23 -17.371 -2.044 -1.866 1.00 0.00 C ATOM 315 CG ASP A 23 -17.036 -2.498 -0.460 1.00 0.00 C ATOM 316 OD1 ASP A 23 -16.846 -3.716 -0.258 1.00 0.00 O ATOM 317 OD2 ASP A 23 -16.964 -1.636 0.441 1.00 0.00 O ATOM 0 H ASP A 23 -15.647 -0.293 -2.392 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.695 -3.187 -2.582 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -17.634 -0.986 -1.850 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.248 -2.586 -2.221 1.00 0.00 H new ATOM 322 N LEU A 24 -16.750 -1.285 -4.999 1.00 0.00 N ATOM 323 CA LEU A 24 -17.239 -1.280 -6.374 1.00 0.00 C ATOM 324 C LEU A 24 -16.096 -1.473 -7.368 1.00 0.00 C ATOM 325 O LEU A 24 -16.226 -1.141 -8.546 1.00 0.00 O ATOM 326 CB LEU A 24 -17.971 0.031 -6.672 1.00 0.00 C ATOM 327 CG LEU A 24 -18.843 0.561 -5.533 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.974 2.073 -5.620 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.214 -0.098 -5.562 1.00 0.00 C ATOM 0 H LEU A 24 -16.418 -0.380 -4.666 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.933 -2.113 -6.485 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.233 0.791 -6.927 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.598 -0.113 -7.552 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.362 0.313 -4.587 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.598 2.432 -4.801 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.986 2.528 -5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.432 2.344 -6.571 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.822 0.290 -4.745 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.702 0.119 -6.512 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -20.102 -1.176 -5.450 1.00 0.00 H new ATOM 341 N LEU A 25 -14.979 -2.012 -6.888 1.00 0.00 N ATOM 342 CA LEU A 25 -13.819 -2.247 -7.741 1.00 0.00 C ATOM 343 C LEU A 25 -13.751 -3.706 -8.175 1.00 0.00 C ATOM 344 O LEU A 25 -14.352 -4.580 -7.548 1.00 0.00 O ATOM 345 CB LEU A 25 -12.534 -1.859 -7.008 1.00 0.00 C ATOM 346 CG LEU A 25 -12.169 -0.376 -7.082 1.00 0.00 C ATOM 347 CD1 LEU A 25 -10.923 -0.091 -6.257 1.00 0.00 C ATOM 348 CD2 LEU A 25 -11.963 0.051 -8.527 1.00 0.00 C ATOM 0 H LEU A 25 -14.853 -2.293 -5.916 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.922 -1.627 -8.631 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.632 -2.141 -5.960 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.709 -2.441 -7.419 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.994 0.203 -6.667 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.678 0.969 -6.322 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.107 -0.358 -5.216 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.090 -0.680 -6.641 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.704 1.109 -8.560 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.156 -0.534 -8.968 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.881 -0.116 -9.090 1.00 0.00 H new ATOM 360 N ASP A 26 -13.016 -3.966 -9.251 1.00 0.00 N ATOM 361 CA ASP A 26 -12.870 -5.321 -9.770 1.00 0.00 C ATOM 362 C ASP A 26 -11.790 -6.083 -9.009 1.00 0.00 C ATOM 363 O ASP A 26 -11.154 -5.542 -8.105 1.00 0.00 O ATOM 364 CB ASP A 26 -12.531 -5.284 -11.261 1.00 0.00 C ATOM 365 CG ASP A 26 -13.607 -4.603 -12.082 1.00 0.00 C ATOM 366 OD1 ASP A 26 -14.797 -4.739 -11.729 1.00 0.00 O ATOM 367 OD2 ASP A 26 -13.260 -3.935 -13.079 1.00 0.00 O ATOM 0 H ASP A 26 -12.512 -3.255 -9.781 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.819 -5.840 -9.633 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.585 -4.762 -11.403 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.391 -6.302 -11.624 1.00 0.00 H new ATOM 372 N SER A 27 -11.588 -7.343 -9.384 1.00 0.00 N ATOM 373 CA SER A 27 -10.584 -8.181 -8.738 1.00 0.00 C ATOM 374 C SER A 27 -9.176 -7.727 -9.110 1.00 0.00 C ATOM 375 O SER A 27 -8.241 -7.864 -8.322 1.00 0.00 O ATOM 376 CB SER A 27 -10.783 -9.645 -9.134 1.00 0.00 C ATOM 377 OG SER A 27 -11.568 -10.332 -8.174 1.00 0.00 O ATOM 0 H SER A 27 -12.106 -7.805 -10.131 1.00 0.00 H new ATOM 0 HA SER A 27 -10.703 -8.084 -7.659 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.267 -9.698 -10.109 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.813 -10.133 -9.232 1.00 0.00 H new ATOM 0 HG SER A 27 -11.682 -11.265 -8.452 1.00 0.00 H new ATOM 383 N SER A 28 -9.034 -7.185 -10.316 1.00 0.00 N ATOM 384 CA SER A 28 -7.739 -6.710 -10.792 1.00 0.00 C ATOM 385 C SER A 28 -7.361 -5.396 -10.116 1.00 0.00 C ATOM 386 O SER A 28 -6.184 -5.124 -9.881 1.00 0.00 O ATOM 387 CB SER A 28 -7.767 -6.529 -12.310 1.00 0.00 C ATOM 388 OG SER A 28 -6.557 -6.976 -12.900 1.00 0.00 O ATOM 0 H SER A 28 -9.798 -7.064 -10.980 1.00 0.00 H new ATOM 0 HA SER A 28 -6.988 -7.457 -10.537 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.606 -7.083 -12.730 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.926 -5.478 -12.551 1.00 0.00 H new ATOM 0 HG SER A 28 -6.601 -6.851 -13.871 1.00 0.00 H new ATOM 394 N GLN A 29 -8.367 -4.585 -9.807 1.00 0.00 N ATOM 395 CA GLN A 29 -8.142 -3.298 -9.159 1.00 0.00 C ATOM 396 C GLN A 29 -7.746 -3.489 -7.698 1.00 0.00 C ATOM 397 O GLN A 29 -6.802 -2.865 -7.213 1.00 0.00 O ATOM 398 CB GLN A 29 -9.398 -2.430 -9.249 1.00 0.00 C ATOM 399 CG GLN A 29 -9.988 -2.357 -10.648 1.00 0.00 C ATOM 400 CD GLN A 29 -9.360 -1.263 -11.490 1.00 0.00 C ATOM 401 OE1 GLN A 29 -8.507 -1.528 -12.337 1.00 0.00 O ATOM 402 NE2 GLN A 29 -9.781 -0.025 -11.260 1.00 0.00 N ATOM 0 H GLN A 29 -9.347 -4.796 -9.995 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.325 -2.796 -9.677 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.151 -2.823 -8.566 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.158 -1.422 -8.912 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.852 -3.317 -11.146 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.062 -2.184 -10.577 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.490 0.148 -10.548 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.395 0.753 -11.796 1.00 0.00 H new ATOM 411 N LYS A 30 -8.476 -4.354 -7.001 1.00 0.00 N ATOM 412 CA LYS A 30 -8.204 -4.628 -5.596 1.00 0.00 C ATOM 413 C LYS A 30 -6.794 -5.182 -5.409 1.00 0.00 C ATOM 414 O LYS A 30 -6.172 -4.982 -4.366 1.00 0.00 O ATOM 415 CB LYS A 30 -9.235 -5.616 -5.043 1.00 0.00 C ATOM 416 CG LYS A 30 -10.310 -4.960 -4.193 1.00 0.00 C ATOM 417 CD LYS A 30 -11.292 -5.984 -3.649 1.00 0.00 C ATOM 418 CE LYS A 30 -12.471 -5.316 -2.961 1.00 0.00 C ATOM 419 NZ LYS A 30 -12.884 -6.046 -1.730 1.00 0.00 N ATOM 0 H LYS A 30 -9.261 -4.877 -7.388 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.277 -3.690 -5.046 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.709 -6.137 -5.875 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.721 -6.369 -4.446 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.845 -4.425 -3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.846 -4.221 -4.789 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.653 -6.612 -4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.782 -6.640 -2.943 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.207 -4.290 -2.703 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.313 -5.265 -3.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.691 -5.558 -1.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.161 -7.017 -1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.089 -6.073 -1.060 1.00 0.00 H new ATOM 433 N ARG A 31 -6.298 -5.883 -6.424 1.00 0.00 N ATOM 434 CA ARG A 31 -4.964 -6.467 -6.369 1.00 0.00 C ATOM 435 C ARG A 31 -3.916 -5.494 -6.904 1.00 0.00 C ATOM 436 O ARG A 31 -2.758 -5.523 -6.488 1.00 0.00 O ATOM 437 CB ARG A 31 -4.921 -7.771 -7.167 1.00 0.00 C ATOM 438 CG ARG A 31 -3.788 -8.698 -6.759 1.00 0.00 C ATOM 439 CD ARG A 31 -2.499 -8.356 -7.488 1.00 0.00 C ATOM 440 NE ARG A 31 -1.758 -9.552 -7.881 1.00 0.00 N ATOM 441 CZ ARG A 31 -2.057 -10.293 -8.947 1.00 0.00 C ATOM 442 NH1 ARG A 31 -3.080 -9.963 -9.727 1.00 0.00 N ATOM 443 NH2 ARG A 31 -1.333 -11.365 -9.233 1.00 0.00 N ATOM 0 H ARG A 31 -6.800 -6.060 -7.294 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.734 -6.680 -5.325 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.869 -8.294 -7.043 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.823 -7.535 -8.227 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.628 -8.628 -5.683 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.066 -9.730 -6.973 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.730 -7.765 -8.374 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.873 -7.736 -6.846 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.965 -9.836 -7.306 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.641 -9.139 -9.511 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.305 -10.534 -10.542 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.547 -11.623 -8.637 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.562 -11.932 -10.049 1.00 0.00 H new ATOM 457 N LEU A 32 -4.331 -4.635 -7.830 1.00 0.00 N ATOM 458 CA LEU A 32 -3.428 -3.655 -8.422 1.00 0.00 C ATOM 459 C LEU A 32 -3.110 -2.540 -7.432 1.00 0.00 C ATOM 460 O LEU A 32 -1.981 -2.054 -7.370 1.00 0.00 O ATOM 461 CB LEU A 32 -4.044 -3.066 -9.690 1.00 0.00 C ATOM 462 CG LEU A 32 -3.839 -3.898 -10.956 1.00 0.00 C ATOM 463 CD1 LEU A 32 -4.940 -3.613 -11.967 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.473 -3.619 -11.561 1.00 0.00 C ATOM 0 H LEU A 32 -5.286 -4.598 -8.186 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.499 -4.163 -8.679 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.114 -2.935 -9.529 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.623 -2.074 -9.853 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.886 -4.953 -10.686 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.777 -4.214 -12.861 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.907 -3.864 -11.532 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.925 -2.556 -12.233 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.344 -4.220 -12.461 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.397 -2.562 -11.816 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.697 -3.875 -10.840 1.00 0.00 H new ATOM 476 N TYR A 33 -4.113 -2.140 -6.660 1.00 0.00 N ATOM 477 CA TYR A 33 -3.942 -1.082 -5.671 1.00 0.00 C ATOM 478 C TYR A 33 -3.070 -1.552 -4.510 1.00 0.00 C ATOM 479 O TYR A 33 -2.461 -0.741 -3.813 1.00 0.00 O ATOM 480 CB TYR A 33 -5.304 -0.621 -5.147 1.00 0.00 C ATOM 481 CG TYR A 33 -5.287 0.773 -4.562 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.689 1.024 -3.333 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.867 1.839 -5.239 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.671 2.296 -2.795 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.853 3.114 -4.707 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.255 3.338 -3.485 1.00 0.00 C ATOM 487 OH TYR A 33 -5.237 4.607 -2.953 1.00 0.00 O ATOM 0 H TYR A 33 -5.054 -2.532 -6.699 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.443 -0.244 -6.157 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -6.028 -0.656 -5.961 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.647 -1.321 -4.386 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.231 0.211 -2.789 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.336 1.668 -6.197 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.202 2.474 -1.839 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.308 3.932 -5.246 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.690 5.225 -3.565 1.00 0.00 H new ATOM 497 N GLU A 34 -3.014 -2.865 -4.307 1.00 0.00 N ATOM 498 CA GLU A 34 -2.214 -3.437 -3.230 1.00 0.00 C ATOM 499 C GLU A 34 -0.786 -3.706 -3.697 1.00 0.00 C ATOM 500 O GLU A 34 0.153 -3.678 -2.901 1.00 0.00 O ATOM 501 CB GLU A 34 -2.853 -4.734 -2.726 1.00 0.00 C ATOM 502 CG GLU A 34 -3.667 -4.556 -1.454 1.00 0.00 C ATOM 503 CD GLU A 34 -3.589 -5.762 -0.539 1.00 0.00 C ATOM 504 OE1 GLU A 34 -4.246 -6.780 -0.842 1.00 0.00 O ATOM 505 OE2 GLU A 34 -2.871 -5.690 0.479 1.00 0.00 O ATOM 0 H GLU A 34 -3.512 -3.552 -4.873 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.179 -2.716 -2.413 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.497 -5.139 -3.506 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.069 -5.470 -2.546 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.311 -3.675 -0.919 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.709 -4.370 -1.716 1.00 0.00 H new ATOM 512 N GLU A 35 -0.631 -3.967 -4.991 1.00 0.00 N ATOM 513 CA GLU A 35 0.681 -4.242 -5.564 1.00 0.00 C ATOM 514 C GLU A 35 1.629 -3.067 -5.347 1.00 0.00 C ATOM 515 O GLU A 35 2.819 -3.256 -5.093 1.00 0.00 O ATOM 516 CB GLU A 35 0.553 -4.537 -7.059 1.00 0.00 C ATOM 517 CG GLU A 35 0.111 -5.959 -7.362 1.00 0.00 C ATOM 518 CD GLU A 35 1.196 -6.779 -8.035 1.00 0.00 C ATOM 519 OE1 GLU A 35 1.948 -6.209 -8.852 1.00 0.00 O ATOM 520 OE2 GLU A 35 1.292 -7.989 -7.744 1.00 0.00 O ATOM 0 H GLU A 35 -1.398 -3.994 -5.663 1.00 0.00 H new ATOM 0 HA GLU A 35 1.094 -5.116 -5.060 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.162 -3.842 -7.498 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.513 -4.353 -7.541 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.186 -6.448 -6.434 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.769 -5.932 -8.004 1.00 0.00 H new