USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 392 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 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.048 USER MOD Single : A 25 THR OG1 : rot 65:sc= 1.06 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 164 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 175 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 179 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 180 MET CE :methyl 166:sc= -0.0817 (180deg=-0.437) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 -0.386 -17.642 -7.198 1.00 0.00 N ATOM 238 CA LEU A 14 -0.822 -16.541 -8.070 1.00 0.00 C ATOM 239 C LEU A 14 -1.822 -15.620 -7.361 1.00 0.00 C ATOM 240 O LEU A 14 -1.782 -14.397 -7.528 1.00 0.00 O ATOM 241 CB LEU A 14 -1.439 -17.097 -9.358 1.00 0.00 C ATOM 242 CG LEU A 14 -1.094 -16.318 -10.630 1.00 0.00 C ATOM 243 CD1 LEU A 14 -0.019 -17.041 -11.425 1.00 0.00 C ATOM 244 CD2 LEU A 14 -2.334 -16.111 -11.482 1.00 0.00 C ATOM 0 HA LEU A 14 0.058 -15.948 -8.319 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.113 -18.130 -9.483 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.523 -17.116 -9.245 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.709 -15.341 -10.338 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.212 -16.472 -12.325 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.880 -17.139 -10.816 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.377 -18.032 -11.704 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.069 -15.556 -12.382 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.749 -17.079 -11.762 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.076 -15.549 -10.914 1.00 0.00 H new ATOM 256 N THR A 15 -2.721 -16.217 -6.573 1.00 0.00 N ATOM 257 CA THR A 15 -3.735 -15.462 -5.831 1.00 0.00 C ATOM 258 C THR A 15 -3.102 -14.301 -5.068 1.00 0.00 C ATOM 259 O THR A 15 -3.643 -13.192 -5.046 1.00 0.00 O ATOM 260 CB THR A 15 -4.472 -16.384 -4.852 1.00 0.00 C ATOM 261 OG1 THR A 15 -3.553 -17.174 -4.114 1.00 0.00 O ATOM 262 CG2 THR A 15 -5.435 -17.330 -5.530 1.00 0.00 C ATOM 0 H THR A 15 -2.767 -17.226 -6.432 1.00 0.00 H new ATOM 0 HA THR A 15 -4.447 -15.057 -6.550 1.00 0.00 H new ATOM 0 HB THR A 15 -5.036 -15.716 -4.201 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.044 -17.753 -3.494 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.922 -17.953 -4.780 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.188 -16.757 -6.070 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.890 -17.964 -6.230 1.00 0.00 H new ATOM 270 N LEU A 16 -1.944 -14.565 -4.457 1.00 0.00 N ATOM 271 CA LEU A 16 -1.214 -13.548 -3.702 1.00 0.00 C ATOM 272 C LEU A 16 -0.919 -12.337 -4.585 1.00 0.00 C ATOM 273 O LEU A 16 -1.190 -11.199 -4.199 1.00 0.00 O ATOM 274 CB LEU A 16 0.094 -14.134 -3.152 1.00 0.00 C ATOM 275 CG LEU A 16 -0.028 -14.906 -1.831 1.00 0.00 C ATOM 276 CD1 LEU A 16 -1.345 -15.662 -1.755 1.00 0.00 C ATOM 277 CD2 LEU A 16 1.142 -15.866 -1.671 1.00 0.00 C ATOM 0 H LEU A 16 -1.492 -15.479 -4.472 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.834 -13.225 -2.866 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.517 -14.801 -3.904 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.805 -13.320 -3.012 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.007 -14.183 -1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.402 -16.199 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.174 -14.957 -1.823 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.405 -16.373 -2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.043 -16.407 -0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.146 -16.575 -2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.076 -15.304 -1.670 1.00 0.00 H new ATOM 289 N ILE A 17 -0.384 -12.595 -5.781 1.00 0.00 N ATOM 290 CA ILE A 17 -0.071 -11.533 -6.734 1.00 0.00 C ATOM 291 C ILE A 17 -1.324 -10.723 -7.062 1.00 0.00 C ATOM 292 O ILE A 17 -1.303 -9.493 -7.018 1.00 0.00 O ATOM 293 CB ILE A 17 0.530 -12.100 -8.042 1.00 0.00 C ATOM 294 CG1 ILE A 17 1.860 -12.805 -7.760 1.00 0.00 C ATOM 295 CG2 ILE A 17 0.728 -10.992 -9.068 1.00 0.00 C ATOM 296 CD1 ILE A 17 1.849 -14.278 -8.104 1.00 0.00 C ATOM 0 H ILE A 17 -0.159 -13.534 -6.111 1.00 0.00 H new ATOM 0 HA ILE A 17 0.671 -10.886 -6.266 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.171 -12.828 -8.451 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.650 -12.314 -8.328 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.107 -12.689 -6.705 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.152 -11.412 -9.980 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.233 -10.529 -9.294 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.407 -10.240 -8.665 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.823 -14.712 -7.878 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.082 -14.783 -7.517 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.634 -14.402 -9.165 1.00 0.00 H new ATOM 308 N PHE A 18 -2.418 -11.419 -7.374 1.00 0.00 N ATOM 309 CA PHE A 18 -3.683 -10.754 -7.692 1.00 0.00 C ATOM 310 C PHE A 18 -4.156 -9.892 -6.519 1.00 0.00 C ATOM 311 O PHE A 18 -4.484 -8.715 -6.692 1.00 0.00 O ATOM 312 CB PHE A 18 -4.755 -11.790 -8.050 1.00 0.00 C ATOM 313 CG PHE A 18 -5.826 -11.257 -8.961 1.00 0.00 C ATOM 314 CD1 PHE A 18 -6.603 -10.172 -8.585 1.00 0.00 C ATOM 315 CD2 PHE A 18 -6.056 -11.843 -10.195 1.00 0.00 C ATOM 316 CE1 PHE A 18 -7.587 -9.681 -9.422 1.00 0.00 C ATOM 317 CE2 PHE A 18 -7.038 -11.358 -11.037 1.00 0.00 C ATOM 318 CZ PHE A 18 -7.805 -10.275 -10.650 1.00 0.00 C ATOM 0 H PHE A 18 -2.454 -12.438 -7.413 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.518 -10.104 -8.552 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.277 -12.646 -8.527 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.218 -12.154 -7.133 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.437 -9.705 -7.626 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.460 -12.690 -10.503 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.184 -8.835 -9.117 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.206 -11.824 -11.996 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.573 -9.894 -11.307 1.00 0.00 H new ATOM 328 N LEU A 19 -4.178 -10.487 -5.324 1.00 0.00 N ATOM 329 CA LEU A 19 -4.603 -9.780 -4.115 1.00 0.00 C ATOM 330 C LEU A 19 -3.731 -8.548 -3.859 1.00 0.00 C ATOM 331 O LEU A 19 -4.245 -7.434 -3.702 1.00 0.00 O ATOM 332 CB LEU A 19 -4.543 -10.722 -2.906 1.00 0.00 C ATOM 333 CG LEU A 19 -5.848 -10.857 -2.118 1.00 0.00 C ATOM 334 CD1 LEU A 19 -6.634 -12.069 -2.587 1.00 0.00 C ATOM 335 CD2 LEU A 19 -5.560 -10.955 -0.628 1.00 0.00 C ATOM 0 H LEU A 19 -3.906 -11.458 -5.168 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.630 -9.446 -4.263 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.242 -11.711 -3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.764 -10.370 -2.230 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.451 -9.967 -2.297 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.558 -12.147 -2.014 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.871 -11.962 -3.646 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.038 -12.969 -2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.498 -11.050 -0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.937 -11.828 -0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.038 -10.057 -0.298 1.00 0.00 H new ATOM 347 N ILE A 20 -2.410 -8.754 -3.821 1.00 0.00 N ATOM 348 CA ILE A 20 -1.469 -7.660 -3.584 1.00 0.00 C ATOM 349 C ILE A 20 -1.569 -6.586 -4.669 1.00 0.00 C ATOM 350 O ILE A 20 -1.601 -5.396 -4.360 1.00 0.00 O ATOM 351 CB ILE A 20 -0.005 -8.164 -3.478 1.00 0.00 C ATOM 352 CG1 ILE A 20 0.902 -7.054 -2.942 1.00 0.00 C ATOM 353 CG2 ILE A 20 0.511 -8.661 -4.820 1.00 0.00 C ATOM 354 CD1 ILE A 20 2.251 -7.547 -2.471 1.00 0.00 C ATOM 0 H ILE A 20 -1.972 -9.666 -3.951 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.748 -7.218 -2.627 1.00 0.00 H new ATOM 0 HB ILE A 20 0.008 -9.003 -2.782 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.050 -6.309 -3.723 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.399 -6.553 -2.115 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.539 -9.006 -4.709 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.113 -9.484 -5.167 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.477 -7.849 -5.546 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.839 -6.705 -2.105 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.114 -8.270 -1.667 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.775 -8.022 -3.301 1.00 0.00 H new ATOM 366 N LEU A 21 -1.625 -7.009 -5.935 1.00 0.00 N ATOM 367 CA LEU A 21 -1.722 -6.070 -7.055 1.00 0.00 C ATOM 368 C LEU A 21 -2.949 -5.169 -6.925 1.00 0.00 C ATOM 369 O LEU A 21 -2.831 -3.943 -6.988 1.00 0.00 O ATOM 370 CB LEU A 21 -1.768 -6.824 -8.391 1.00 0.00 C ATOM 371 CG LEU A 21 -0.960 -6.192 -9.530 1.00 0.00 C ATOM 372 CD1 LEU A 21 -1.400 -4.759 -9.778 1.00 0.00 C ATOM 373 CD2 LEU A 21 0.527 -6.246 -9.220 1.00 0.00 C ATOM 0 H LEU A 21 -1.605 -7.991 -6.209 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.832 -5.441 -7.031 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.404 -7.838 -8.229 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.808 -6.905 -8.707 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.147 -6.766 -10.438 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.812 -4.333 -10.591 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.456 -4.744 -10.048 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.249 -4.170 -8.873 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.086 -5.793 -10.039 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.727 -5.699 -8.298 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.836 -7.284 -9.100 1.00 0.00 H new ATOM 385 N ALA A 22 -4.123 -5.776 -6.753 1.00 0.00 N ATOM 386 CA ALA A 22 -5.367 -5.015 -6.629 1.00 0.00 C ATOM 387 C ALA A 22 -5.418 -4.200 -5.333 1.00 0.00 C ATOM 388 O ALA A 22 -5.703 -2.997 -5.361 1.00 0.00 O ATOM 389 CB ALA A 22 -6.564 -5.952 -6.716 1.00 0.00 C ATOM 0 H ALA A 22 -4.239 -6.788 -6.696 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.403 -4.306 -7.456 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.485 -5.376 -6.623 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.554 -6.467 -7.677 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.512 -6.685 -5.911 1.00 0.00 H new ATOM 395 N SER A 23 -5.144 -4.852 -4.201 1.00 0.00 N ATOM 396 CA SER A 23 -5.173 -4.174 -2.901 1.00 0.00 C ATOM 397 C SER A 23 -4.160 -3.029 -2.834 1.00 0.00 C ATOM 398 O SER A 23 -4.508 -1.906 -2.465 1.00 0.00 O ATOM 399 CB SER A 23 -4.904 -5.172 -1.773 1.00 0.00 C ATOM 400 OG SER A 23 -4.928 -4.528 -0.508 1.00 0.00 O ATOM 0 H SER A 23 -4.901 -5.842 -4.157 1.00 0.00 H new ATOM 0 HA SER A 23 -6.169 -3.748 -2.779 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.653 -5.963 -1.796 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.934 -5.646 -1.925 1.00 0.00 H new ATOM 0 HG SER A 23 -4.755 -5.186 0.197 1.00 0.00 H new ATOM 406 N VAL A 24 -2.913 -3.317 -3.203 1.00 0.00 N ATOM 407 CA VAL A 24 -1.850 -2.309 -3.187 1.00 0.00 C ATOM 408 C VAL A 24 -2.155 -1.169 -4.153 1.00 0.00 C ATOM 409 O VAL A 24 -2.039 0.000 -3.787 1.00 0.00 O ATOM 410 CB VAL A 24 -0.472 -2.922 -3.525 1.00 0.00 C ATOM 411 CG1 VAL A 24 0.564 -1.838 -3.782 1.00 0.00 C ATOM 412 CG2 VAL A 24 -0.007 -3.837 -2.403 1.00 0.00 C ATOM 0 H VAL A 24 -2.612 -4.240 -3.517 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.810 -1.913 -2.172 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.582 -3.509 -4.437 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.523 -2.300 -4.017 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.243 -1.220 -4.621 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.669 -1.217 -2.893 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.965 -4.260 -2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.077 -3.266 -1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.729 -4.642 -2.267 1.00 0.00 H new ATOM 422 N THR A 25 -2.554 -1.506 -5.382 1.00 0.00 N ATOM 423 CA THR A 25 -2.880 -0.485 -6.380 1.00 0.00 C ATOM 424 C THR A 25 -3.943 0.470 -5.846 1.00 0.00 C ATOM 425 O THR A 25 -3.773 1.689 -5.900 1.00 0.00 O ATOM 426 CB THR A 25 -3.363 -1.128 -7.684 1.00 0.00 C ATOM 427 OG1 THR A 25 -2.359 -1.963 -8.229 1.00 0.00 O ATOM 428 CG2 THR A 25 -3.742 -0.122 -8.750 1.00 0.00 C ATOM 0 H THR A 25 -2.658 -2.467 -5.707 1.00 0.00 H new ATOM 0 HA THR A 25 -1.971 0.080 -6.588 1.00 0.00 H new ATOM 0 HB THR A 25 -4.253 -1.695 -7.410 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.192 -2.713 -7.621 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.074 -0.648 -9.645 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.548 0.512 -8.381 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.877 0.495 -8.992 1.00 0.00 H new ATOM 436 N TRP A 26 -5.037 -0.082 -5.317 1.00 0.00 N ATOM 437 CA TRP A 26 -6.113 0.742 -4.768 1.00 0.00 C ATOM 438 C TRP A 26 -5.649 1.499 -3.521 1.00 0.00 C ATOM 439 O TRP A 26 -5.892 2.702 -3.397 1.00 0.00 O ATOM 440 CB TRP A 26 -7.340 -0.116 -4.438 1.00 0.00 C ATOM 441 CG TRP A 26 -8.562 0.693 -4.103 1.00 0.00 C ATOM 442 CD1 TRP A 26 -8.839 1.303 -2.912 1.00 0.00 C ATOM 443 CD2 TRP A 26 -9.672 0.978 -4.966 1.00 0.00 C ATOM 444 NE1 TRP A 26 -10.050 1.951 -2.983 1.00 0.00 N ATOM 445 CE2 TRP A 26 -10.580 1.766 -4.233 1.00 0.00 C ATOM 446 CE3 TRP A 26 -9.984 0.646 -6.289 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -11.779 2.224 -4.777 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -11.175 1.102 -6.827 1.00 0.00 C ATOM 449 CH2 TRP A 26 -12.059 1.883 -6.072 1.00 0.00 C ATOM 0 H TRP A 26 -5.200 -1.087 -5.258 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.390 1.472 -5.528 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -7.562 -0.761 -5.288 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -7.103 -0.768 -3.597 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -8.200 1.280 -2.042 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -10.483 2.483 -2.228 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -9.308 0.045 -6.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.462 2.826 -4.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -11.427 0.851 -7.847 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -12.980 2.223 -6.521 1.00 0.00 H new ATOM 460 N LEU A 27 -4.984 0.795 -2.600 1.00 0.00 N ATOM 461 CA LEU A 27 -4.499 1.413 -1.362 1.00 0.00 C ATOM 462 C LEU A 27 -3.541 2.573 -1.642 1.00 0.00 C ATOM 463 O LEU A 27 -3.710 3.669 -1.102 1.00 0.00 O ATOM 464 CB LEU A 27 -3.813 0.367 -0.476 1.00 0.00 C ATOM 465 CG LEU A 27 -4.637 -0.109 0.723 1.00 0.00 C ATOM 466 CD1 LEU A 27 -4.590 -1.623 0.834 1.00 0.00 C ATOM 467 CD2 LEU A 27 -4.135 0.533 2.005 1.00 0.00 C ATOM 0 H LEU A 27 -4.770 -0.198 -2.687 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.365 1.816 -0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.561 -0.498 -1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.874 0.783 -0.110 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.673 0.194 0.569 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.181 -1.943 1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.998 -2.067 -0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.557 -1.946 0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.733 0.182 2.846 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.091 0.261 2.164 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.220 1.617 1.927 1.00 0.00 H new ATOM 479 N LEU A 28 -2.536 2.329 -2.484 1.00 0.00 N ATOM 480 CA LEU A 28 -1.554 3.358 -2.821 1.00 0.00 C ATOM 481 C LEU A 28 -2.194 4.513 -3.594 1.00 0.00 C ATOM 482 O LEU A 28 -1.910 5.678 -3.315 1.00 0.00 O ATOM 483 CB LEU A 28 -0.371 2.755 -3.601 1.00 0.00 C ATOM 484 CG LEU A 28 -0.584 2.548 -5.105 1.00 0.00 C ATOM 485 CD1 LEU A 28 -0.252 3.817 -5.874 1.00 0.00 C ATOM 486 CD2 LEU A 28 0.270 1.394 -5.603 1.00 0.00 C ATOM 0 H LEU A 28 -2.382 1.431 -2.943 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.169 3.766 -1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.495 3.403 -3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.122 1.792 -3.155 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.634 2.308 -5.274 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.410 3.649 -6.939 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.898 4.627 -5.535 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.790 4.086 -5.700 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.109 1.258 -6.672 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.322 1.614 -5.419 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.008 0.482 -5.075 1.00 0.00 H new ATOM 498 N SER A 29 -3.054 4.194 -4.561 1.00 0.00 N ATOM 499 CA SER A 29 -3.716 5.223 -5.363 1.00 0.00 C ATOM 500 C SER A 29 -4.675 6.069 -4.524 1.00 0.00 C ATOM 501 O SER A 29 -4.643 7.298 -4.592 1.00 0.00 O ATOM 502 CB SER A 29 -4.466 4.590 -6.537 1.00 0.00 C ATOM 503 OG SER A 29 -3.650 4.557 -7.697 1.00 0.00 O ATOM 0 H SER A 29 -3.308 3.237 -4.807 1.00 0.00 H new ATOM 0 HA SER A 29 -2.939 5.883 -5.748 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.774 3.578 -6.274 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.374 5.156 -6.742 1.00 0.00 H new ATOM 0 HG SER A 29 -4.147 4.147 -8.435 1.00 0.00 H new ATOM 509 N SER A 30 -5.532 5.409 -3.739 1.00 0.00 N ATOM 510 CA SER A 30 -6.503 6.121 -2.901 1.00 0.00 C ATOM 511 C SER A 30 -5.819 6.966 -1.826 1.00 0.00 C ATOM 512 O SER A 30 -6.122 8.154 -1.686 1.00 0.00 O ATOM 513 CB SER A 30 -7.490 5.141 -2.258 1.00 0.00 C ATOM 514 OG SER A 30 -8.828 5.471 -2.611 1.00 0.00 O ATOM 0 H SER A 30 -5.574 4.392 -3.666 1.00 0.00 H new ATOM 0 HA SER A 30 -7.054 6.798 -3.554 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.264 4.125 -2.581 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.378 5.164 -1.174 1.00 0.00 H new ATOM 0 HG SER A 30 -9.443 4.833 -2.193 1.00 0.00 H new ATOM 520 N PHE A 31 -4.890 6.364 -1.074 1.00 0.00 N ATOM 521 CA PHE A 31 -4.178 7.100 -0.029 1.00 0.00 C ATOM 522 C PHE A 31 -3.409 8.273 -0.641 1.00 0.00 C ATOM 523 O PHE A 31 -3.490 9.397 -0.141 1.00 0.00 O ATOM 524 CB PHE A 31 -3.254 6.164 0.779 1.00 0.00 C ATOM 525 CG PHE A 31 -1.785 6.294 0.472 1.00 0.00 C ATOM 526 CD1 PHE A 31 -1.087 7.444 0.809 1.00 0.00 C ATOM 527 CD2 PHE A 31 -1.107 5.266 -0.153 1.00 0.00 C ATOM 528 CE1 PHE A 31 0.258 7.563 0.522 1.00 0.00 C ATOM 529 CE2 PHE A 31 0.239 5.376 -0.441 1.00 0.00 C ATOM 530 CZ PHE A 31 0.922 6.528 -0.104 1.00 0.00 C ATOM 0 H PHE A 31 -4.619 5.385 -1.168 1.00 0.00 H new ATOM 0 HA PHE A 31 -4.907 7.507 0.672 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.406 6.357 1.841 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.558 5.133 0.596 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.602 8.256 1.302 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.637 4.364 -0.420 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.790 8.465 0.787 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.756 4.563 -0.929 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.974 6.619 -0.330 1.00 0.00 H new ATOM 540 N VAL A 32 -2.688 8.015 -1.742 1.00 0.00 N ATOM 541 CA VAL A 32 -1.937 9.068 -2.429 1.00 0.00 C ATOM 542 C VAL A 32 -2.892 10.171 -2.875 1.00 0.00 C ATOM 543 O VAL A 32 -2.661 11.353 -2.607 1.00 0.00 O ATOM 544 CB VAL A 32 -1.160 8.516 -3.649 1.00 0.00 C ATOM 545 CG1 VAL A 32 -0.910 9.602 -4.686 1.00 0.00 C ATOM 546 CG2 VAL A 32 0.157 7.900 -3.205 1.00 0.00 C ATOM 0 H VAL A 32 -2.611 7.093 -2.171 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.207 9.472 -1.728 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.774 7.744 -4.112 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.362 9.181 -5.529 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.864 9.999 -5.034 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.325 10.405 -4.238 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.691 7.517 -4.075 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.765 8.658 -2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.039 7.083 -2.511 1.00 0.00 H new ATOM 556 N ALA A 33 -3.984 9.771 -3.533 1.00 0.00 N ATOM 557 CA ALA A 33 -4.996 10.718 -3.987 1.00 0.00 C ATOM 558 C ALA A 33 -5.495 11.548 -2.806 1.00 0.00 C ATOM 559 O ALA A 33 -5.512 12.777 -2.868 1.00 0.00 O ATOM 560 CB ALA A 33 -6.148 9.984 -4.660 1.00 0.00 C ATOM 0 H ALA A 33 -4.186 8.798 -3.761 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.551 11.390 -4.721 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -6.894 10.705 -4.993 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -5.773 9.428 -5.519 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.603 9.293 -3.951 1.00 0.00 H new ATOM 566 N TRP A 34 -5.868 10.867 -1.716 1.00 0.00 N ATOM 567 CA TRP A 34 -6.328 11.552 -0.511 1.00 0.00 C ATOM 568 C TRP A 34 -5.214 12.434 0.051 1.00 0.00 C ATOM 569 O TRP A 34 -5.461 13.570 0.458 1.00 0.00 O ATOM 570 CB TRP A 34 -6.794 10.547 0.549 1.00 0.00 C ATOM 571 CG TRP A 34 -7.568 11.188 1.665 1.00 0.00 C ATOM 572 CD1 TRP A 34 -8.902 11.481 1.675 1.00 0.00 C ATOM 573 CD2 TRP A 34 -7.052 11.622 2.930 1.00 0.00 C ATOM 574 NE1 TRP A 34 -9.245 12.071 2.870 1.00 0.00 N ATOM 575 CE2 TRP A 34 -8.129 12.166 3.656 1.00 0.00 C ATOM 576 CE3 TRP A 34 -5.784 11.602 3.518 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -7.975 12.684 4.938 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -5.634 12.117 4.792 1.00 0.00 C ATOM 579 CH2 TRP A 34 -6.724 12.651 5.490 1.00 0.00 C ATOM 0 H TRP A 34 -5.859 9.849 -1.647 1.00 0.00 H new ATOM 0 HA TRP A 34 -7.177 12.180 -0.780 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -7.414 9.787 0.074 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.925 10.036 0.964 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -9.587 11.279 0.865 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -10.180 12.386 3.128 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.938 11.192 2.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -8.814 13.098 5.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.659 12.107 5.257 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.574 13.045 6.484 1.00 0.00 H new ATOM 850 N ILE A 160 6.892 12.959 -7.566 1.00 0.00 N ATOM 851 CA ILE A 160 7.217 11.641 -8.124 1.00 0.00 C ATOM 852 C ILE A 160 8.106 10.816 -7.186 1.00 0.00 C ATOM 853 O ILE A 160 7.865 9.625 -6.993 1.00 0.00 O ATOM 854 CB ILE A 160 7.895 11.764 -9.511 1.00 0.00 C ATOM 855 CG1 ILE A 160 8.039 10.381 -10.168 1.00 0.00 C ATOM 856 CG2 ILE A 160 9.249 12.459 -9.404 1.00 0.00 C ATOM 857 CD1 ILE A 160 9.274 9.611 -9.739 1.00 0.00 C ATOM 0 HA ILE A 160 6.268 11.117 -8.239 1.00 0.00 H new ATOM 0 HB ILE A 160 7.256 12.379 -10.144 1.00 0.00 H new ATOM 0 HG12 ILE A 160 7.155 9.787 -9.934 1.00 0.00 H new ATOM 0 HG13 ILE A 160 8.061 10.507 -11.251 1.00 0.00 H new ATOM 0 HG21 ILE A 160 9.700 12.531 -10.394 1.00 0.00 H new ATOM 0 HG22 ILE A 160 9.113 13.460 -8.994 1.00 0.00 H new ATOM 0 HG23 ILE A 160 9.902 11.884 -8.748 1.00 0.00 H new ATOM 0 HD11 ILE A 160 9.298 8.648 -10.249 1.00 0.00 H new ATOM 0 HD12 ILE A 160 10.166 10.181 -9.998 1.00 0.00 H new ATOM 0 HD13 ILE A 160 9.246 9.450 -8.661 1.00 0.00 H new ATOM 869 N VAL A 161 9.132 11.447 -6.608 1.00 0.00 N ATOM 870 CA VAL A 161 10.045 10.747 -5.700 1.00 0.00 C ATOM 871 C VAL A 161 9.292 10.120 -4.526 1.00 0.00 C ATOM 872 O VAL A 161 9.444 8.933 -4.251 1.00 0.00 O ATOM 873 CB VAL A 161 11.145 11.687 -5.156 1.00 0.00 C ATOM 874 CG1 VAL A 161 12.093 10.934 -4.233 1.00 0.00 C ATOM 875 CG2 VAL A 161 11.918 12.329 -6.300 1.00 0.00 C ATOM 0 H VAL A 161 9.350 12.433 -6.751 1.00 0.00 H new ATOM 0 HA VAL A 161 10.517 9.957 -6.285 1.00 0.00 H new ATOM 0 HB VAL A 161 10.660 12.476 -4.581 1.00 0.00 H new ATOM 0 HG11 VAL A 161 12.858 11.616 -3.863 1.00 0.00 H new ATOM 0 HG12 VAL A 161 11.533 10.525 -3.392 1.00 0.00 H new ATOM 0 HG13 VAL A 161 12.567 10.121 -4.783 1.00 0.00 H new ATOM 0 HG21 VAL A 161 12.687 12.987 -5.895 1.00 0.00 H new ATOM 0 HG22 VAL A 161 12.386 11.552 -6.904 1.00 0.00 H new ATOM 0 HG23 VAL A 161 11.235 12.909 -6.921 1.00 0.00 H new ATOM 885 N ALA A 162 8.461 10.914 -3.852 1.00 0.00 N ATOM 886 CA ALA A 162 7.679 10.415 -2.722 1.00 0.00 C ATOM 887 C ALA A 162 6.599 9.444 -3.200 1.00 0.00 C ATOM 888 O ALA A 162 6.462 8.339 -2.668 1.00 0.00 O ATOM 889 CB ALA A 162 7.057 11.577 -1.956 1.00 0.00 C ATOM 0 H ALA A 162 8.312 11.900 -4.067 1.00 0.00 H new ATOM 0 HA ALA A 162 8.347 9.875 -2.050 1.00 0.00 H new ATOM 0 HB1 ALA A 162 6.477 11.191 -1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 162 7.846 12.230 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 162 6.403 12.142 -2.620 1.00 0.00 H new ATOM 895 N GLY A 163 5.846 9.870 -4.215 1.00 0.00 N ATOM 896 CA GLY A 163 4.787 9.052 -4.780 1.00 0.00 C ATOM 897 C GLY A 163 5.267 7.682 -5.208 1.00 0.00 C ATOM 898 O GLY A 163 4.627 6.688 -4.904 1.00 0.00 O ATOM 0 H GLY A 163 5.955 10.781 -4.660 1.00 0.00 H new ATOM 0 HA2 GLY A 163 3.990 8.939 -4.045 1.00 0.00 H new ATOM 0 HA3 GLY A 163 4.357 9.566 -5.640 1.00 0.00 H new ATOM 902 N GLN A 164 6.390 7.626 -5.921 1.00 0.00 N ATOM 903 CA GLN A 164 6.949 6.353 -6.380 1.00 0.00 C ATOM 904 C GLN A 164 7.557 5.542 -5.227 1.00 0.00 C ATOM 905 O GLN A 164 7.295 4.344 -5.091 1.00 0.00 O ATOM 906 CB GLN A 164 8.004 6.590 -7.465 1.00 0.00 C ATOM 907 CG GLN A 164 8.586 5.302 -8.035 1.00 0.00 C ATOM 908 CD GLN A 164 9.661 5.549 -9.074 1.00 0.00 C ATOM 909 OE1 GLN A 164 10.569 6.349 -8.868 1.00 0.00 O ATOM 910 NE2 GLN A 164 9.567 4.859 -10.201 1.00 0.00 N ATOM 0 H GLN A 164 6.932 8.446 -6.194 1.00 0.00 H new ATOM 0 HA GLN A 164 6.126 5.772 -6.797 1.00 0.00 H new ATOM 0 HB2 GLN A 164 7.558 7.168 -8.275 1.00 0.00 H new ATOM 0 HB3 GLN A 164 8.812 7.193 -7.050 1.00 0.00 H new ATOM 0 HG2 GLN A 164 9.003 4.707 -7.222 1.00 0.00 H new ATOM 0 HG3 GLN A 164 7.784 4.714 -8.482 1.00 0.00 H new ATOM 0 HE21 GLN A 164 8.797 4.203 -10.335 1.00 0.00 H new ATOM 0 HE22 GLN A 164 10.264 4.983 -10.935 1.00 0.00 H new ATOM 919 N LEU A 165 8.403 6.193 -4.424 1.00 0.00 N ATOM 920 CA LEU A 165 9.088 5.529 -3.310 1.00 0.00 C ATOM 921 C LEU A 165 8.130 4.970 -2.255 1.00 0.00 C ATOM 922 O LEU A 165 8.221 3.794 -1.910 1.00 0.00 O ATOM 923 CB LEU A 165 10.087 6.489 -2.650 1.00 0.00 C ATOM 924 CG LEU A 165 11.511 6.434 -3.213 1.00 0.00 C ATOM 925 CD1 LEU A 165 11.511 6.682 -4.713 1.00 0.00 C ATOM 926 CD2 LEU A 165 12.397 7.448 -2.511 1.00 0.00 C ATOM 0 H LEU A 165 8.631 7.182 -4.525 1.00 0.00 H new ATOM 0 HA LEU A 165 9.616 4.677 -3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 165 9.711 7.507 -2.753 1.00 0.00 H new ATOM 0 HB3 LEU A 165 10.126 6.270 -1.583 1.00 0.00 H new ATOM 0 HG LEU A 165 11.909 5.436 -3.032 1.00 0.00 H new ATOM 0 HD11 LEU A 165 12.533 6.638 -5.089 1.00 0.00 H new ATOM 0 HD12 LEU A 165 10.909 5.920 -5.208 1.00 0.00 H new ATOM 0 HD13 LEU A 165 11.091 7.666 -4.919 1.00 0.00 H new ATOM 0 HD21 LEU A 165 13.405 7.397 -2.922 1.00 0.00 H new ATOM 0 HD22 LEU A 165 11.994 8.449 -2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 165 12.429 7.227 -1.444 1.00 0.00 H new ATOM 938 N ILE A 166 7.234 5.809 -1.727 1.00 0.00 N ATOM 939 CA ILE A 166 6.288 5.376 -0.686 1.00 0.00 C ATOM 940 C ILE A 166 5.702 3.981 -0.964 1.00 0.00 C ATOM 941 O ILE A 166 5.909 3.050 -0.177 1.00 0.00 O ATOM 942 CB ILE A 166 5.136 6.395 -0.499 1.00 0.00 C ATOM 943 CG1 ILE A 166 5.661 7.688 0.137 1.00 0.00 C ATOM 944 CG2 ILE A 166 4.026 5.797 0.357 1.00 0.00 C ATOM 945 CD1 ILE A 166 6.060 7.538 1.589 1.00 0.00 C ATOM 0 H ILE A 166 7.141 6.788 -1.999 1.00 0.00 H new ATOM 0 HA ILE A 166 6.867 5.322 0.236 1.00 0.00 H new ATOM 0 HB ILE A 166 4.726 6.632 -1.481 1.00 0.00 H new ATOM 0 HG12 ILE A 166 6.522 8.038 -0.432 1.00 0.00 H new ATOM 0 HG13 ILE A 166 4.893 8.458 0.059 1.00 0.00 H new ATOM 0 HG21 ILE A 166 3.226 6.527 0.477 1.00 0.00 H new ATOM 0 HG22 ILE A 166 3.632 4.904 -0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 166 4.425 5.531 1.336 1.00 0.00 H new ATOM 0 HD11 ILE A 166 6.421 8.494 1.968 1.00 0.00 H new ATOM 0 HD12 ILE A 166 5.196 7.219 2.173 1.00 0.00 H new ATOM 0 HD13 ILE A 166 6.851 6.793 1.674 1.00 0.00 H new ATOM 957 N PRO A 167 4.963 3.808 -2.083 1.00 0.00 N ATOM 958 CA PRO A 167 4.358 2.518 -2.444 1.00 0.00 C ATOM 959 C PRO A 167 5.395 1.412 -2.605 1.00 0.00 C ATOM 960 O PRO A 167 5.148 0.273 -2.224 1.00 0.00 O ATOM 961 CB PRO A 167 3.655 2.798 -3.778 1.00 0.00 C ATOM 962 CG PRO A 167 4.299 4.032 -4.294 1.00 0.00 C ATOM 963 CD PRO A 167 4.662 4.839 -3.080 1.00 0.00 C ATOM 0 HA PRO A 167 3.683 2.161 -1.666 1.00 0.00 H new ATOM 0 HB2 PRO A 167 3.779 1.967 -4.472 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.583 2.940 -3.638 1.00 0.00 H new ATOM 0 HG2 PRO A 167 5.183 3.794 -4.885 1.00 0.00 H new ATOM 0 HG3 PRO A 167 3.621 4.585 -4.944 1.00 0.00 H new ATOM 0 HD2 PRO A 167 5.520 5.485 -3.266 1.00 0.00 H new ATOM 0 HD3 PRO A 167 3.842 5.482 -2.762 1.00 0.00 H new ATOM 971 N TRP A 168 6.561 1.749 -3.156 1.00 0.00 N ATOM 972 CA TRP A 168 7.622 0.758 -3.339 1.00 0.00 C ATOM 973 C TRP A 168 8.121 0.247 -1.986 1.00 0.00 C ATOM 974 O TRP A 168 8.177 -0.963 -1.748 1.00 0.00 O ATOM 975 CB TRP A 168 8.778 1.356 -4.146 1.00 0.00 C ATOM 976 CG TRP A 168 9.018 0.647 -5.444 1.00 0.00 C ATOM 977 CD1 TRP A 168 10.221 0.248 -5.950 1.00 0.00 C ATOM 978 CD2 TRP A 168 8.027 0.251 -6.399 1.00 0.00 C ATOM 979 NE1 TRP A 168 10.039 -0.371 -7.163 1.00 0.00 N ATOM 980 CE2 TRP A 168 8.701 -0.381 -7.460 1.00 0.00 C ATOM 981 CE3 TRP A 168 6.634 0.369 -6.460 1.00 0.00 C ATOM 982 CZ2 TRP A 168 8.031 -0.893 -8.567 1.00 0.00 C ATOM 983 CZ3 TRP A 168 5.969 -0.139 -7.560 1.00 0.00 C ATOM 984 CH2 TRP A 168 6.668 -0.763 -8.601 1.00 0.00 C ATOM 0 H TRP A 168 6.794 2.688 -3.480 1.00 0.00 H new ATOM 0 HA TRP A 168 7.213 -0.086 -3.894 1.00 0.00 H new ATOM 0 HB2 TRP A 168 8.568 2.407 -4.346 1.00 0.00 H new ATOM 0 HB3 TRP A 168 9.688 1.321 -3.547 1.00 0.00 H new ATOM 0 HD1 TRP A 168 11.176 0.397 -5.468 1.00 0.00 H new ATOM 0 HE1 TRP A 168 10.779 -0.760 -7.747 1.00 0.00 H new ATOM 0 HE3 TRP A 168 6.088 0.849 -5.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 8.567 -1.376 -9.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 4.894 -0.053 -7.618 1.00 0.00 H new ATOM 0 HH2 TRP A 168 6.121 -1.150 -9.448 1.00 0.00 H new ATOM 995 N LEU A 169 8.469 1.181 -1.100 1.00 0.00 N ATOM 996 CA LEU A 169 8.954 0.845 0.235 1.00 0.00 C ATOM 997 C LEU A 169 7.904 0.061 1.023 1.00 0.00 C ATOM 998 O LEU A 169 8.213 -0.971 1.614 1.00 0.00 O ATOM 999 CB LEU A 169 9.341 2.119 0.992 1.00 0.00 C ATOM 1000 CG LEU A 169 10.177 1.897 2.254 1.00 0.00 C ATOM 1001 CD1 LEU A 169 11.588 1.461 1.894 1.00 0.00 C ATOM 1002 CD2 LEU A 169 10.210 3.162 3.096 1.00 0.00 C ATOM 0 H LEU A 169 8.423 2.183 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 169 9.835 0.213 0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 169 9.897 2.769 0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 169 8.430 2.650 1.268 1.00 0.00 H new ATOM 0 HG LEU A 169 9.713 1.102 2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 169 12.166 1.309 2.806 1.00 0.00 H new ATOM 0 HD12 LEU A 169 11.548 0.529 1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 169 12.064 2.232 1.288 1.00 0.00 H new ATOM 0 HD21 LEU A 169 10.808 2.988 3.990 1.00 0.00 H new ATOM 0 HD22 LEU A 169 10.650 3.973 2.517 1.00 0.00 H new ATOM 0 HD23 LEU A 169 9.195 3.433 3.386 1.00 0.00 H new ATOM 1014 N VAL A 170 6.661 0.553 1.026 1.00 0.00 N ATOM 1015 CA VAL A 170 5.576 -0.121 1.744 1.00 0.00 C ATOM 1016 C VAL A 170 5.211 -1.457 1.086 1.00 0.00 C ATOM 1017 O VAL A 170 4.902 -2.431 1.776 1.00 0.00 O ATOM 1018 CB VAL A 170 4.316 0.771 1.853 1.00 0.00 C ATOM 1019 CG1 VAL A 170 3.593 0.872 0.519 1.00 0.00 C ATOM 1020 CG2 VAL A 170 3.379 0.241 2.930 1.00 0.00 C ATOM 0 H VAL A 170 6.383 1.408 0.544 1.00 0.00 H new ATOM 0 HA VAL A 170 5.946 -0.317 2.751 1.00 0.00 H new ATOM 0 HB VAL A 170 4.639 1.773 2.134 1.00 0.00 H new ATOM 0 HG11 VAL A 170 2.713 1.505 0.629 1.00 0.00 H new ATOM 0 HG12 VAL A 170 4.261 1.306 -0.225 1.00 0.00 H new ATOM 0 HG13 VAL A 170 3.286 -0.123 0.195 1.00 0.00 H new ATOM 0 HG21 VAL A 170 2.498 0.880 2.993 1.00 0.00 H new ATOM 0 HG22 VAL A 170 3.073 -0.774 2.678 1.00 0.00 H new ATOM 0 HG23 VAL A 170 3.894 0.237 3.891 1.00 0.00 H new ATOM 1030 N ALA A 171 5.253 -1.506 -0.247 1.00 0.00 N ATOM 1031 CA ALA A 171 4.932 -2.728 -0.981 1.00 0.00 C ATOM 1032 C ALA A 171 5.907 -3.855 -0.640 1.00 0.00 C ATOM 1033 O ALA A 171 5.484 -4.984 -0.395 1.00 0.00 O ATOM 1034 CB ALA A 171 4.927 -2.465 -2.482 1.00 0.00 C ATOM 0 H ALA A 171 5.506 -0.714 -0.838 1.00 0.00 H new ATOM 0 HA ALA A 171 3.934 -3.045 -0.678 1.00 0.00 H new ATOM 0 HB1 ALA A 171 4.686 -3.386 -3.012 1.00 0.00 H new ATOM 0 HB2 ALA A 171 4.180 -1.706 -2.716 1.00 0.00 H new ATOM 0 HB3 ALA A 171 5.911 -2.114 -2.793 1.00 0.00 H new ATOM 1040 N LEU A 172 7.210 -3.542 -0.623 1.00 0.00 N ATOM 1041 CA LEU A 172 8.250 -4.534 -0.309 1.00 0.00 C ATOM 1042 C LEU A 172 7.796 -5.503 0.793 1.00 0.00 C ATOM 1043 O LEU A 172 7.661 -6.705 0.545 1.00 0.00 O ATOM 1044 CB LEU A 172 9.556 -3.837 0.100 1.00 0.00 C ATOM 1045 CG LEU A 172 10.780 -4.213 -0.737 1.00 0.00 C ATOM 1046 CD1 LEU A 172 11.968 -3.341 -0.365 1.00 0.00 C ATOM 1047 CD2 LEU A 172 11.125 -5.683 -0.553 1.00 0.00 C ATOM 0 H LEU A 172 7.570 -2.609 -0.823 1.00 0.00 H new ATOM 0 HA LEU A 172 8.428 -5.117 -1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 172 9.409 -2.759 0.038 1.00 0.00 H new ATOM 0 HB3 LEU A 172 9.763 -4.071 1.144 1.00 0.00 H new ATOM 0 HG LEU A 172 10.540 -4.044 -1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 172 12.830 -3.623 -0.970 1.00 0.00 H new ATOM 0 HD12 LEU A 172 11.723 -2.295 -0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 172 12.205 -3.480 0.690 1.00 0.00 H new ATOM 0 HD21 LEU A 172 11.998 -5.930 -1.157 1.00 0.00 H new ATOM 0 HD22 LEU A 172 11.343 -5.877 0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 172 10.281 -6.297 -0.867 1.00 0.00 H new ATOM 1059 N PRO A 173 7.535 -4.998 2.022 1.00 0.00 N ATOM 1060 CA PRO A 173 7.080 -5.841 3.133 1.00 0.00 C ATOM 1061 C PRO A 173 5.726 -6.486 2.839 1.00 0.00 C ATOM 1062 O PRO A 173 5.525 -7.665 3.129 1.00 0.00 O ATOM 1063 CB PRO A 173 6.983 -4.876 4.320 1.00 0.00 C ATOM 1064 CG PRO A 173 6.884 -3.521 3.713 1.00 0.00 C ATOM 1065 CD PRO A 173 7.647 -3.584 2.418 1.00 0.00 C ATOM 0 HA PRO A 173 7.759 -6.673 3.319 1.00 0.00 H new ATOM 0 HB2 PRO A 173 6.111 -5.096 4.936 1.00 0.00 H new ATOM 0 HB3 PRO A 173 7.858 -4.956 4.965 1.00 0.00 H new ATOM 0 HG2 PRO A 173 5.843 -3.248 3.539 1.00 0.00 H new ATOM 0 HG3 PRO A 173 7.305 -2.766 4.376 1.00 0.00 H new ATOM 0 HD2 PRO A 173 7.218 -2.921 1.666 1.00 0.00 H new ATOM 0 HD3 PRO A 173 8.687 -3.285 2.550 1.00 0.00 H new ATOM 1073 N ILE A 174 4.808 -5.719 2.236 1.00 0.00 N ATOM 1074 CA ILE A 174 3.486 -6.246 1.878 1.00 0.00 C ATOM 1075 C ILE A 174 3.633 -7.553 1.096 1.00 0.00 C ATOM 1076 O ILE A 174 2.995 -8.559 1.414 1.00 0.00 O ATOM 1077 CB ILE A 174 2.667 -5.227 1.049 1.00 0.00 C ATOM 1078 CG1 ILE A 174 2.321 -4.003 1.900 1.00 0.00 C ATOM 1079 CG2 ILE A 174 1.396 -5.865 0.498 1.00 0.00 C ATOM 1080 CD1 ILE A 174 1.428 -4.311 3.084 1.00 0.00 C ATOM 0 H ILE A 174 4.955 -4.741 1.988 1.00 0.00 H new ATOM 0 HA ILE A 174 2.945 -6.435 2.805 1.00 0.00 H new ATOM 0 HB ILE A 174 3.279 -4.907 0.206 1.00 0.00 H new ATOM 0 HG12 ILE A 174 3.245 -3.552 2.262 1.00 0.00 H new ATOM 0 HG13 ILE A 174 1.829 -3.262 1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 174 0.840 -5.127 -0.080 1.00 0.00 H new ATOM 0 HG22 ILE A 174 1.660 -6.705 -0.144 1.00 0.00 H new ATOM 0 HG23 ILE A 174 0.779 -6.219 1.324 1.00 0.00 H new ATOM 0 HD11 ILE A 174 1.228 -3.393 3.637 1.00 0.00 H new ATOM 0 HD12 ILE A 174 0.488 -4.734 2.730 1.00 0.00 H new ATOM 0 HD13 ILE A 174 1.925 -5.028 3.738 1.00 0.00 H new ATOM 1092 N MET A 175 4.503 -7.525 0.080 1.00 0.00 N ATOM 1093 CA MET A 175 4.773 -8.701 -0.745 1.00 0.00 C ATOM 1094 C MET A 175 5.259 -9.861 0.122 1.00 0.00 C ATOM 1095 O MET A 175 4.792 -10.989 -0.022 1.00 0.00 O ATOM 1096 CB MET A 175 5.817 -8.367 -1.818 1.00 0.00 C ATOM 1097 CG MET A 175 5.506 -8.962 -3.184 1.00 0.00 C ATOM 1098 SD MET A 175 5.437 -7.713 -4.482 1.00 0.00 S ATOM 1099 CE MET A 175 5.262 -8.747 -5.934 1.00 0.00 C ATOM 0 H MET A 175 5.032 -6.696 -0.189 1.00 0.00 H new ATOM 0 HA MET A 175 3.847 -9.000 -1.237 1.00 0.00 H new ATOM 0 HB2 MET A 175 5.893 -7.284 -1.913 1.00 0.00 H new ATOM 0 HB3 MET A 175 6.791 -8.728 -1.488 1.00 0.00 H new ATOM 0 HG2 MET A 175 6.266 -9.702 -3.436 1.00 0.00 H new ATOM 0 HG3 MET A 175 4.552 -9.488 -3.139 1.00 0.00 H new ATOM 0 HE1 MET A 175 5.206 -8.119 -6.823 1.00 0.00 H new ATOM 0 HE2 MET A 175 6.122 -9.412 -6.013 1.00 0.00 H new ATOM 0 HE3 MET A 175 4.351 -9.340 -5.851 1.00 0.00 H new ATOM 1109 N LEU A 176 6.181 -9.563 1.041 1.00 0.00 N ATOM 1110 CA LEU A 176 6.711 -10.573 1.954 1.00 0.00 C ATOM 1111 C LEU A 176 5.588 -11.153 2.812 1.00 0.00 C ATOM 1112 O LEU A 176 5.462 -12.369 2.943 1.00 0.00 O ATOM 1113 CB LEU A 176 7.797 -9.966 2.853 1.00 0.00 C ATOM 1114 CG LEU A 176 9.227 -10.052 2.312 1.00 0.00 C ATOM 1115 CD1 LEU A 176 9.731 -11.485 2.353 1.00 0.00 C ATOM 1116 CD2 LEU A 176 9.302 -9.499 0.897 1.00 0.00 C ATOM 0 H LEU A 176 6.574 -8.631 1.171 1.00 0.00 H new ATOM 0 HA LEU A 176 7.153 -11.374 1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 176 7.556 -8.917 3.027 1.00 0.00 H new ATOM 0 HB3 LEU A 176 7.763 -10.465 3.821 1.00 0.00 H new ATOM 0 HG LEU A 176 9.869 -9.445 2.950 1.00 0.00 H new ATOM 0 HD11 LEU A 176 10.749 -11.524 1.964 1.00 0.00 H new ATOM 0 HD12 LEU A 176 9.721 -11.845 3.382 1.00 0.00 H new ATOM 0 HD13 LEU A 176 9.085 -12.116 1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 176 10.327 -9.570 0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 176 8.645 -10.075 0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.988 -8.455 0.897 1.00 0.00 H new ATOM 1128 N ILE A 177 4.768 -10.272 3.384 1.00 0.00 N ATOM 1129 CA ILE A 177 3.647 -10.690 4.225 1.00 0.00 C ATOM 1130 C ILE A 177 2.654 -11.551 3.444 1.00 0.00 C ATOM 1131 O ILE A 177 2.280 -12.635 3.891 1.00 0.00 O ATOM 1132 CB ILE A 177 2.902 -9.471 4.820 1.00 0.00 C ATOM 1133 CG1 ILE A 177 3.854 -8.607 5.649 1.00 0.00 C ATOM 1134 CG2 ILE A 177 1.725 -9.920 5.676 1.00 0.00 C ATOM 1135 CD1 ILE A 177 3.513 -7.132 5.617 1.00 0.00 C ATOM 0 H ILE A 177 4.860 -9.261 3.280 1.00 0.00 H new ATOM 0 HA ILE A 177 4.069 -11.281 5.038 1.00 0.00 H new ATOM 0 HB ILE A 177 2.521 -8.875 3.991 1.00 0.00 H new ATOM 0 HG12 ILE A 177 3.839 -8.953 6.683 1.00 0.00 H new ATOM 0 HG13 ILE A 177 4.871 -8.745 5.281 1.00 0.00 H new ATOM 0 HG21 ILE A 177 1.217 -9.046 6.083 1.00 0.00 H new ATOM 0 HG22 ILE A 177 1.028 -10.493 5.064 1.00 0.00 H new ATOM 0 HG23 ILE A 177 2.087 -10.543 6.494 1.00 0.00 H new ATOM 0 HD11 ILE A 177 4.229 -6.580 6.226 1.00 0.00 H new ATOM 0 HD12 ILE A 177 3.556 -6.771 4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 177 2.508 -6.982 6.013 1.00 0.00 H new ATOM 1147 N ILE A 178 2.230 -11.065 2.276 1.00 0.00 N ATOM 1148 CA ILE A 178 1.274 -11.795 1.437 1.00 0.00 C ATOM 1149 C ILE A 178 1.875 -13.103 0.907 1.00 0.00 C ATOM 1150 O ILE A 178 1.201 -14.135 0.876 1.00 0.00 O ATOM 1151 CB ILE A 178 0.778 -10.925 0.256 1.00 0.00 C ATOM 1152 CG1 ILE A 178 0.100 -9.654 0.781 1.00 0.00 C ATOM 1153 CG2 ILE A 178 -0.188 -11.713 -0.620 1.00 0.00 C ATOM 1154 CD1 ILE A 178 -0.425 -8.744 -0.309 1.00 0.00 C ATOM 0 H ILE A 178 2.532 -10.171 1.889 1.00 0.00 H new ATOM 0 HA ILE A 178 0.421 -12.039 2.070 1.00 0.00 H new ATOM 0 HB ILE A 178 1.639 -10.640 -0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 178 -0.726 -9.938 1.433 1.00 0.00 H new ATOM 0 HG13 ILE A 178 0.813 -9.100 1.392 1.00 0.00 H new ATOM 0 HG21 ILE A 178 -0.526 -11.085 -1.445 1.00 0.00 H new ATOM 0 HG22 ILE A 178 0.317 -12.594 -1.017 1.00 0.00 H new ATOM 0 HG23 ILE A 178 -1.047 -12.025 -0.026 1.00 0.00 H new ATOM 0 HD11 ILE A 178 -0.890 -7.867 0.142 1.00 0.00 H new ATOM 0 HD12 ILE A 178 0.400 -8.429 -0.948 1.00 0.00 H new ATOM 0 HD13 ILE A 178 -1.163 -9.280 -0.906 1.00 0.00 H new ATOM 1166 N MET A 179 3.142 -13.061 0.501 1.00 0.00 N ATOM 1167 CA MET A 179 3.820 -14.251 -0.013 1.00 0.00 C ATOM 1168 C MET A 179 4.042 -15.284 1.098 1.00 0.00 C ATOM 1169 O MET A 179 3.737 -16.468 0.929 1.00 0.00 O ATOM 1170 CB MET A 179 5.162 -13.866 -0.646 1.00 0.00 C ATOM 1171 CG MET A 179 5.784 -14.972 -1.485 1.00 0.00 C ATOM 1172 SD MET A 179 7.127 -14.374 -2.532 1.00 0.00 S ATOM 1173 CE MET A 179 6.441 -14.652 -4.163 1.00 0.00 C ATOM 0 H MET A 179 3.719 -12.220 0.517 1.00 0.00 H new ATOM 0 HA MET A 179 3.181 -14.699 -0.774 1.00 0.00 H new ATOM 0 HB2 MET A 179 5.019 -12.985 -1.272 1.00 0.00 H new ATOM 0 HB3 MET A 179 5.859 -13.586 0.144 1.00 0.00 H new ATOM 0 HG2 MET A 179 6.162 -15.754 -0.827 1.00 0.00 H new ATOM 0 HG3 MET A 179 5.015 -15.426 -2.110 1.00 0.00 H new ATOM 0 HE1 MET A 179 7.158 -14.330 -4.919 1.00 0.00 H new ATOM 0 HE2 MET A 179 6.229 -15.713 -4.292 1.00 0.00 H new ATOM 0 HE3 MET A 179 5.519 -14.082 -4.272 1.00 0.00 H new ATOM 1183 N MET A 180 4.584 -14.828 2.229 1.00 0.00 N ATOM 1184 CA MET A 180 4.863 -15.706 3.368 1.00 0.00 C ATOM 1185 C MET A 180 3.585 -16.187 4.066 1.00 0.00 C ATOM 1186 O MET A 180 3.480 -17.365 4.414 1.00 0.00 O ATOM 1187 CB MET A 180 5.776 -14.998 4.372 1.00 0.00 C ATOM 1188 CG MET A 180 6.927 -15.861 4.868 1.00 0.00 C ATOM 1189 SD MET A 180 7.937 -16.520 3.525 1.00 0.00 S ATOM 1190 CE MET A 180 8.456 -15.009 2.714 1.00 0.00 C ATOM 0 H MET A 180 4.839 -13.852 2.381 1.00 0.00 H new ATOM 0 HA MET A 180 5.367 -16.589 2.974 1.00 0.00 H new ATOM 0 HB2 MET A 180 6.182 -14.098 3.909 1.00 0.00 H new ATOM 0 HB3 MET A 180 5.181 -14.676 5.226 1.00 0.00 H new ATOM 0 HG2 MET A 180 7.557 -15.271 5.534 1.00 0.00 H new ATOM 0 HG3 MET A 180 6.528 -16.688 5.456 1.00 0.00 H new ATOM 0 HE1 MET A 180 9.274 -15.227 2.028 1.00 0.00 H new ATOM 0 HE2 MET A 180 7.618 -14.588 2.158 1.00 0.00 H new ATOM 0 HE3 MET A 180 8.792 -14.291 3.462 1.00 0.00 H new ATOM 1200 N VAL A 181 2.618 -15.283 4.277 1.00 0.00 N ATOM 1201 CA VAL A 181 1.361 -15.652 4.942 1.00 0.00 C ATOM 1202 C VAL A 181 0.740 -16.894 4.300 1.00 0.00 C ATOM 1203 O VAL A 181 0.262 -17.788 5.000 1.00 0.00 O ATOM 1204 CB VAL A 181 0.331 -14.495 4.950 1.00 0.00 C ATOM 1205 CG1 VAL A 181 -0.206 -14.220 3.554 1.00 0.00 C ATOM 1206 CG2 VAL A 181 -0.812 -14.802 5.907 1.00 0.00 C ATOM 0 H VAL A 181 2.680 -14.303 4.001 1.00 0.00 H new ATOM 0 HA VAL A 181 1.618 -15.874 5.978 1.00 0.00 H new ATOM 0 HB VAL A 181 0.845 -13.597 5.294 1.00 0.00 H new ATOM 0 HG11 VAL A 181 -0.926 -13.403 3.596 1.00 0.00 H new ATOM 0 HG12 VAL A 181 0.618 -13.945 2.895 1.00 0.00 H new ATOM 0 HG13 VAL A 181 -0.695 -15.115 3.169 1.00 0.00 H new ATOM 0 HG21 VAL A 181 -1.525 -13.978 5.899 1.00 0.00 H new ATOM 0 HG22 VAL A 181 -1.313 -15.718 5.594 1.00 0.00 H new ATOM 0 HG23 VAL A 181 -0.418 -14.931 6.915 1.00 0.00 H new ATOM 1216 N LEU A 182 0.773 -16.955 2.968 1.00 0.00 N ATOM 1217 CA LEU A 182 0.235 -18.104 2.241 1.00 0.00 C ATOM 1218 C LEU A 182 1.124 -19.330 2.458 1.00 0.00 C ATOM 1219 O LEU A 182 0.630 -20.445 2.627 1.00 0.00 O ATOM 1220 CB LEU A 182 0.113 -17.790 0.745 1.00 0.00 C ATOM 1221 CG LEU A 182 -1.022 -18.515 0.014 1.00 0.00 C ATOM 1222 CD1 LEU A 182 -0.822 -20.020 0.064 1.00 0.00 C ATOM 1223 CD2 LEU A 182 -2.370 -18.142 0.610 1.00 0.00 C ATOM 0 H LEU A 182 1.165 -16.225 2.373 1.00 0.00 H new ATOM 0 HA LEU A 182 -0.761 -18.321 2.627 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.029 -16.716 0.626 1.00 0.00 H new ATOM 0 HB3 LEU A 182 1.056 -18.043 0.259 1.00 0.00 H new ATOM 0 HG LEU A 182 -1.005 -18.200 -1.029 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -1.640 -20.513 -0.461 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.124 -20.277 -0.413 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.806 -20.351 1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -3.162 -18.668 0.076 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -2.393 -18.424 1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -2.523 -17.067 0.519 1.00 0.00 H new