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 -25:sc= 0.565 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= -1.78 X(o=-1.8,f=-1.9) 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 -10.952 5.084 -2.200 1.00 0.00 N ATOM 228 CA THR A 18 -11.358 5.126 -0.801 1.00 0.00 C ATOM 229 C THR A 18 -11.926 3.782 -0.359 1.00 0.00 C ATOM 230 O THR A 18 -11.944 2.821 -1.128 1.00 0.00 O ATOM 231 CB THR A 18 -12.396 6.228 -0.581 1.00 0.00 C ATOM 232 OG1 THR A 18 -13.175 6.423 -1.747 1.00 0.00 O ATOM 233 CG2 THR A 18 -11.784 7.562 -0.209 1.00 0.00 C ATOM 0 HA THR A 18 -10.475 5.343 -0.200 1.00 0.00 H new ATOM 0 HB THR A 18 -13.010 5.884 0.251 1.00 0.00 H new ATOM 0 HG1 THR A 18 -12.668 6.128 -2.532 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.575 8.298 -0.068 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.217 7.457 0.716 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.119 7.892 -1.007 1.00 0.00 H new ATOM 241 N GLU A 19 -12.389 3.721 0.886 1.00 0.00 N ATOM 242 CA GLU A 19 -12.957 2.494 1.430 1.00 0.00 C ATOM 243 C GLU A 19 -14.246 2.123 0.703 1.00 0.00 C ATOM 244 O GLU A 19 -14.479 0.957 0.385 1.00 0.00 O ATOM 245 CB GLU A 19 -13.228 2.652 2.929 1.00 0.00 C ATOM 246 CG GLU A 19 -12.827 1.439 3.751 1.00 0.00 C ATOM 247 CD GLU A 19 -13.300 1.528 5.189 1.00 0.00 C ATOM 248 OE1 GLU A 19 -13.422 2.658 5.705 1.00 0.00 O ATOM 249 OE2 GLU A 19 -13.548 0.466 5.798 1.00 0.00 O ATOM 0 H GLU A 19 -12.382 4.507 1.536 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.234 1.691 1.282 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.688 3.524 3.297 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.290 2.847 3.079 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.239 0.541 3.292 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.742 1.336 3.735 1.00 0.00 H new ATOM 256 N GLU A 20 -15.082 3.124 0.445 1.00 0.00 N ATOM 257 CA GLU A 20 -16.349 2.904 -0.245 1.00 0.00 C ATOM 258 C GLU A 20 -16.114 2.420 -1.672 1.00 0.00 C ATOM 259 O GLU A 20 -16.658 1.398 -2.089 1.00 0.00 O ATOM 260 CB GLU A 20 -17.176 4.190 -0.259 1.00 0.00 C ATOM 261 CG GLU A 20 -17.879 4.477 1.058 1.00 0.00 C ATOM 262 CD GLU A 20 -18.295 5.928 1.193 1.00 0.00 C ATOM 263 OE1 GLU A 20 -18.938 6.451 0.258 1.00 0.00 O ATOM 264 OE2 GLU A 20 -17.977 6.542 2.233 1.00 0.00 O ATOM 0 H GLU A 20 -14.905 4.095 0.703 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.899 2.133 0.295 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.524 5.029 -0.503 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.921 4.124 -1.052 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.760 3.841 1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -17.217 4.214 1.883 1.00 0.00 H new ATOM 271 N GLU A 21 -15.299 3.160 -2.417 1.00 0.00 N ATOM 272 CA GLU A 21 -14.991 2.806 -3.797 1.00 0.00 C ATOM 273 C GLU A 21 -14.353 1.423 -3.873 1.00 0.00 C ATOM 274 O GLU A 21 -14.609 0.660 -4.803 1.00 0.00 O ATOM 275 CB GLU A 21 -14.059 3.847 -4.419 1.00 0.00 C ATOM 276 CG GLU A 21 -14.789 4.935 -5.190 1.00 0.00 C ATOM 277 CD GLU A 21 -13.856 5.770 -6.044 1.00 0.00 C ATOM 278 OE1 GLU A 21 -12.806 6.203 -5.526 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.176 5.991 -7.230 1.00 0.00 O ATOM 0 H GLU A 21 -14.840 4.009 -2.087 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.925 2.787 -4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.466 4.309 -3.630 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.362 3.344 -5.089 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.547 4.478 -5.826 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.312 5.584 -4.488 1.00 0.00 H new ATOM 286 N TRP A 22 -13.521 1.107 -2.884 1.00 0.00 N ATOM 287 CA TRP A 22 -12.841 -0.185 -2.832 1.00 0.00 C ATOM 288 C TRP A 22 -13.824 -1.338 -3.022 1.00 0.00 C ATOM 289 O TRP A 22 -13.452 -2.411 -3.495 1.00 0.00 O ATOM 290 CB TRP A 22 -12.109 -0.340 -1.498 1.00 0.00 C ATOM 291 CG TRP A 22 -11.214 -1.540 -1.445 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.415 -2.681 -0.724 1.00 0.00 C ATOM 293 CD2 TRP A 22 -9.975 -1.717 -2.140 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.376 -3.557 -0.928 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.479 -2.988 -1.794 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.236 -0.923 -3.023 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.280 -3.483 -2.300 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.046 -1.416 -3.524 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.578 -2.686 -3.161 1.00 0.00 C ATOM 0 H TRP A 22 -13.301 1.729 -2.106 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.119 -0.217 -3.648 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.515 0.555 -1.312 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.843 -0.408 -0.695 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.266 -2.868 -0.086 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.287 -4.480 -0.504 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.589 0.057 -3.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.917 -4.462 -2.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.467 -0.812 -4.207 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.644 -3.042 -3.570 1.00 0.00 H new ATOM 310 N ASP A 23 -15.079 -1.107 -2.650 1.00 0.00 N ATOM 311 CA ASP A 23 -16.114 -2.128 -2.777 1.00 0.00 C ATOM 312 C ASP A 23 -16.763 -2.088 -4.160 1.00 0.00 C ATOM 313 O ASP A 23 -17.366 -3.068 -4.598 1.00 0.00 O ATOM 314 CB ASP A 23 -17.179 -1.940 -1.695 1.00 0.00 C ATOM 315 CG ASP A 23 -17.601 -3.253 -1.065 1.00 0.00 C ATOM 316 OD1 ASP A 23 -17.910 -4.201 -1.819 1.00 0.00 O ATOM 317 OD2 ASP A 23 -17.622 -3.334 0.181 1.00 0.00 O ATOM 0 H ASP A 23 -15.404 -0.223 -2.259 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.642 -3.102 -2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.794 -1.276 -0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.051 -1.451 -2.129 1.00 0.00 H new ATOM 322 N LEU A 24 -16.641 -0.952 -4.840 1.00 0.00 N ATOM 323 CA LEU A 24 -17.222 -0.793 -6.169 1.00 0.00 C ATOM 324 C LEU A 24 -16.198 -1.084 -7.264 1.00 0.00 C ATOM 325 O LEU A 24 -16.368 -0.666 -8.409 1.00 0.00 O ATOM 326 CB LEU A 24 -17.775 0.624 -6.338 1.00 0.00 C ATOM 327 CG LEU A 24 -18.483 1.191 -5.108 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.426 2.713 -5.108 1.00 0.00 C ATOM 329 CD2 LEU A 24 -19.924 0.707 -5.055 1.00 0.00 C ATOM 0 H LEU A 24 -16.146 -0.130 -4.494 1.00 0.00 H new ATOM 0 HA LEU A 24 -18.035 -1.513 -6.265 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -16.954 1.289 -6.605 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.473 0.628 -7.175 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.966 0.832 -4.218 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -18.936 3.096 -4.224 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.386 3.038 -5.096 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -18.916 3.095 -6.004 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.414 1.120 -4.173 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.451 1.036 -5.951 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -19.940 -0.382 -5.003 1.00 0.00 H new ATOM 341 N LEU A 25 -15.138 -1.804 -6.910 1.00 0.00 N ATOM 342 CA LEU A 25 -14.095 -2.148 -7.871 1.00 0.00 C ATOM 343 C LEU A 25 -14.165 -3.626 -8.243 1.00 0.00 C ATOM 344 O LEU A 25 -15.020 -4.361 -7.749 1.00 0.00 O ATOM 345 CB LEU A 25 -12.713 -1.820 -7.303 1.00 0.00 C ATOM 346 CG LEU A 25 -12.447 -0.333 -7.061 1.00 0.00 C ATOM 347 CD1 LEU A 25 -11.033 -0.122 -6.543 1.00 0.00 C ATOM 348 CD2 LEU A 25 -12.675 0.463 -8.336 1.00 0.00 C ATOM 0 H LEU A 25 -14.979 -2.160 -5.967 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.258 -1.554 -8.771 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.589 -2.353 -6.361 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.956 -2.202 -7.988 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.146 0.024 -6.304 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.861 0.941 -6.377 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.905 -0.662 -5.605 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.318 -0.495 -7.276 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.481 1.519 -8.145 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.001 0.105 -9.114 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.707 0.337 -8.664 1.00 0.00 H new ATOM 360 N ASP A 26 -13.258 -4.055 -9.115 1.00 0.00 N ATOM 361 CA ASP A 26 -13.215 -5.445 -9.554 1.00 0.00 C ATOM 362 C ASP A 26 -12.015 -6.168 -8.951 1.00 0.00 C ATOM 363 O ASP A 26 -11.271 -5.599 -8.152 1.00 0.00 O ATOM 364 CB ASP A 26 -13.156 -5.518 -11.081 1.00 0.00 C ATOM 365 CG ASP A 26 -14.370 -4.890 -11.737 1.00 0.00 C ATOM 366 OD1 ASP A 26 -15.443 -4.865 -11.100 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.245 -4.423 -12.889 1.00 0.00 O ATOM 0 H ASP A 26 -12.542 -3.459 -9.532 1.00 0.00 H new ATOM 0 HA ASP A 26 -14.124 -5.938 -9.209 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.255 -5.014 -11.432 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -13.078 -6.561 -11.389 1.00 0.00 H new ATOM 372 N SER A 27 -11.831 -7.425 -9.342 1.00 0.00 N ATOM 373 CA SER A 27 -10.720 -8.227 -8.841 1.00 0.00 C ATOM 374 C SER A 27 -9.389 -7.704 -9.371 1.00 0.00 C ATOM 375 O SER A 27 -8.373 -7.746 -8.677 1.00 0.00 O ATOM 376 CB SER A 27 -10.902 -9.693 -9.240 1.00 0.00 C ATOM 377 OG SER A 27 -11.581 -10.416 -8.228 1.00 0.00 O ATOM 0 H SER A 27 -12.437 -7.910 -10.004 1.00 0.00 H new ATOM 0 HA SER A 27 -10.711 -8.152 -7.754 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.463 -9.752 -10.173 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.928 -10.147 -9.424 1.00 0.00 H new ATOM 0 HG SER A 27 -11.686 -11.349 -8.508 1.00 0.00 H new ATOM 383 N SER A 28 -9.401 -7.212 -10.606 1.00 0.00 N ATOM 384 CA SER A 28 -8.195 -6.681 -11.229 1.00 0.00 C ATOM 385 C SER A 28 -7.714 -5.428 -10.504 1.00 0.00 C ATOM 386 O SER A 28 -6.524 -5.279 -10.223 1.00 0.00 O ATOM 387 CB SER A 28 -8.454 -6.366 -12.704 1.00 0.00 C ATOM 388 OG SER A 28 -7.384 -6.816 -13.518 1.00 0.00 O ATOM 0 H SER A 28 -10.233 -7.170 -11.195 1.00 0.00 H new ATOM 0 HA SER A 28 -7.415 -7.440 -11.159 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.382 -6.841 -13.023 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.585 -5.292 -12.832 1.00 0.00 H new ATOM 0 HG SER A 28 -7.575 -6.604 -14.456 1.00 0.00 H new ATOM 394 N GLN A 29 -8.646 -4.530 -10.203 1.00 0.00 N ATOM 395 CA GLN A 29 -8.317 -3.289 -9.509 1.00 0.00 C ATOM 396 C GLN A 29 -7.858 -3.571 -8.082 1.00 0.00 C ATOM 397 O GLN A 29 -6.877 -2.997 -7.611 1.00 0.00 O ATOM 398 CB GLN A 29 -9.527 -2.352 -9.490 1.00 0.00 C ATOM 399 CG GLN A 29 -10.317 -2.343 -10.789 1.00 0.00 C ATOM 400 CD GLN A 29 -10.949 -0.996 -11.077 1.00 0.00 C ATOM 401 OE1 GLN A 29 -12.152 -0.902 -11.317 1.00 0.00 O ATOM 402 NE2 GLN A 29 -10.138 0.055 -11.054 1.00 0.00 N ATOM 0 H GLN A 29 -9.635 -4.638 -10.428 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.501 -2.807 -10.048 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.189 -2.645 -8.675 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.187 -1.339 -9.276 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.657 -2.614 -11.613 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.097 -3.103 -10.741 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.146 -0.070 -10.850 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.507 0.988 -11.240 1.00 0.00 H new ATOM 411 N LYS A 30 -8.576 -4.457 -7.402 1.00 0.00 N ATOM 412 CA LYS A 30 -8.246 -4.817 -6.029 1.00 0.00 C ATOM 413 C LYS A 30 -6.841 -5.406 -5.941 1.00 0.00 C ATOM 414 O LYS A 30 -6.164 -5.273 -4.922 1.00 0.00 O ATOM 415 CB LYS A 30 -9.270 -5.817 -5.487 1.00 0.00 C ATOM 416 CG LYS A 30 -10.310 -5.188 -4.574 1.00 0.00 C ATOM 417 CD LYS A 30 -11.396 -6.183 -4.200 1.00 0.00 C ATOM 418 CE LYS A 30 -12.677 -5.478 -3.783 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.562 -6.364 -2.979 1.00 0.00 N ATOM 0 H LYS A 30 -9.391 -4.940 -7.780 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.275 -3.912 -5.423 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.776 -6.296 -6.325 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.746 -6.601 -4.941 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.826 -4.818 -3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.759 -4.327 -5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.599 -6.838 -5.048 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.046 -6.816 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.430 -4.589 -3.203 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.211 -5.141 -4.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.424 -5.846 -2.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.819 -7.200 -3.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.062 -6.666 -2.118 1.00 0.00 H new ATOM 433 N ARG A 31 -6.410 -6.058 -7.016 1.00 0.00 N ATOM 434 CA ARG A 31 -5.086 -6.668 -7.060 1.00 0.00 C ATOM 435 C ARG A 31 -4.035 -5.660 -7.513 1.00 0.00 C ATOM 436 O ARG A 31 -2.884 -5.711 -7.078 1.00 0.00 O ATOM 437 CB ARG A 31 -5.090 -7.876 -8.001 1.00 0.00 C ATOM 438 CG ARG A 31 -3.773 -8.634 -8.024 1.00 0.00 C ATOM 439 CD ARG A 31 -3.621 -9.447 -9.299 1.00 0.00 C ATOM 440 NE ARG A 31 -2.338 -10.143 -9.355 1.00 0.00 N ATOM 441 CZ ARG A 31 -1.813 -10.641 -10.473 1.00 0.00 C ATOM 442 NH1 ARG A 31 -2.457 -10.520 -11.627 1.00 0.00 N ATOM 443 NH2 ARG A 31 -0.641 -11.261 -10.436 1.00 0.00 N ATOM 0 H ARG A 31 -6.958 -6.177 -7.868 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.833 -7.000 -6.053 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.886 -8.557 -7.701 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.323 -7.538 -9.011 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.945 -7.930 -7.939 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.718 -9.296 -7.160 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.431 -10.174 -9.364 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.714 -8.788 -10.162 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.814 -10.254 -8.487 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.358 -10.044 -11.661 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.051 -10.903 -12.480 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.142 -11.356 -9.551 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.239 -11.643 -11.292 1.00 0.00 H new ATOM 457 N LEU A 32 -4.437 -4.745 -8.390 1.00 0.00 N ATOM 458 CA LEU A 32 -3.530 -3.726 -8.901 1.00 0.00 C ATOM 459 C LEU A 32 -3.165 -2.728 -7.811 1.00 0.00 C ATOM 460 O LEU A 32 -1.996 -2.392 -7.625 1.00 0.00 O ATOM 461 CB LEU A 32 -4.168 -3.000 -10.085 1.00 0.00 C ATOM 462 CG LEU A 32 -4.079 -3.741 -11.419 1.00 0.00 C ATOM 463 CD1 LEU A 32 -5.264 -3.391 -12.304 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.771 -3.412 -12.123 1.00 0.00 C ATOM 0 H LEU A 32 -5.386 -4.689 -8.761 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.616 -4.218 -9.235 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.218 -2.817 -9.857 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.691 -2.026 -10.195 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.104 -4.813 -11.221 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.183 -3.928 -13.249 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.189 -3.676 -11.803 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.271 -2.318 -12.496 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.723 -3.948 -13.071 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.718 -2.339 -12.309 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.933 -3.713 -11.494 1.00 0.00 H new ATOM 476 N TYR A 33 -4.176 -2.260 -7.092 1.00 0.00 N ATOM 477 CA TYR A 33 -3.970 -1.302 -6.013 1.00 0.00 C ATOM 478 C TYR A 33 -3.154 -1.925 -4.887 1.00 0.00 C ATOM 479 O TYR A 33 -2.417 -1.234 -4.183 1.00 0.00 O ATOM 480 CB TYR A 33 -5.316 -0.816 -5.473 1.00 0.00 C ATOM 481 CG TYR A 33 -5.194 0.212 -4.371 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.871 -0.168 -3.074 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.403 1.561 -4.625 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.761 0.767 -2.063 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.293 2.503 -3.620 1.00 0.00 C ATOM 486 CZ TYR A 33 -4.972 2.101 -2.341 1.00 0.00 C ATOM 487 OH TYR A 33 -4.863 3.035 -1.337 1.00 0.00 O ATOM 0 H TYR A 33 -5.149 -2.529 -7.236 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.418 -0.451 -6.413 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.894 -0.390 -6.293 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.878 -1.672 -5.099 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.703 -1.212 -2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -5.656 1.880 -5.625 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.511 0.455 -1.060 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.458 3.548 -3.835 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.041 3.928 -1.700 1.00 0.00 H new ATOM 497 N GLU A 34 -3.292 -3.237 -4.725 1.00 0.00 N ATOM 498 CA GLU A 34 -2.567 -3.960 -3.686 1.00 0.00 C ATOM 499 C GLU A 34 -1.101 -4.137 -4.070 1.00 0.00 C ATOM 500 O GLU A 34 -0.224 -4.177 -3.206 1.00 0.00 O ATOM 501 CB GLU A 34 -3.214 -5.325 -3.441 1.00 0.00 C ATOM 502 CG GLU A 34 -4.083 -5.372 -2.194 1.00 0.00 C ATOM 503 CD GLU A 34 -3.369 -5.994 -1.010 1.00 0.00 C ATOM 504 OE1 GLU A 34 -3.339 -7.240 -0.923 1.00 0.00 O ATOM 505 OE2 GLU A 34 -2.841 -5.236 -0.170 1.00 0.00 O ATOM 0 H GLU A 34 -3.899 -3.821 -5.300 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.614 -3.375 -2.768 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.821 -5.591 -4.307 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.431 -6.079 -3.357 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.395 -4.360 -1.935 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.988 -5.940 -2.407 1.00 0.00 H new ATOM 512 N GLU A 35 -0.843 -4.243 -5.369 1.00 0.00 N ATOM 513 CA GLU A 35 0.517 -4.416 -5.867 1.00 0.00 C ATOM 514 C GLU A 35 1.401 -3.242 -5.458 1.00 0.00 C ATOM 515 O GLU A 35 2.549 -3.428 -5.056 1.00 0.00 O ATOM 516 CB GLU A 35 0.509 -4.555 -7.391 1.00 0.00 C ATOM 517 CG GLU A 35 0.288 -5.981 -7.869 1.00 0.00 C ATOM 518 CD GLU A 35 1.472 -6.530 -8.641 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.077 -5.765 -9.422 1.00 0.00 O ATOM 520 OE2 GLU A 35 1.795 -7.723 -8.463 1.00 0.00 O ATOM 0 H GLU A 35 -1.558 -4.212 -6.096 1.00 0.00 H new ATOM 0 HA GLU A 35 0.925 -5.325 -5.426 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.274 -3.917 -7.802 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.457 -4.191 -7.786 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.092 -6.622 -7.009 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.600 -6.015 -8.501 1.00 0.00 H new