USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=8 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= 0.0082 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 76:sc= 0.918 USER MOD Single : A 29 SER OG : rot 96:sc= 1.14 USER MOD Single : A 30 SER OG : rot -100:sc= 1.82 USER MOD Single : A 164 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 175 MET CE :methyl -161:sc= -0.247 (180deg=-0.957) USER MOD Single : A 179 MET CE :methyl 143:sc= -0.531 (180deg=-2.88!) USER MOD Single : A 180 MET CE :methyl -149:sc= -0.226 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 -0.580 -16.683 -5.634 1.00 0.00 N ATOM 238 CA LEU A 14 -0.951 -16.050 -6.908 1.00 0.00 C ATOM 239 C LEU A 14 -2.197 -15.174 -6.749 1.00 0.00 C ATOM 240 O LEU A 14 -2.199 -14.005 -7.140 1.00 0.00 O ATOM 241 CB LEU A 14 -1.175 -17.106 -8.000 1.00 0.00 C ATOM 242 CG LEU A 14 -0.768 -16.676 -9.411 1.00 0.00 C ATOM 243 CD1 LEU A 14 -0.351 -17.882 -10.236 1.00 0.00 C ATOM 244 CD2 LEU A 14 -1.908 -15.939 -10.093 1.00 0.00 C ATOM 0 HA LEU A 14 -0.123 -15.410 -7.212 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.617 -18.004 -7.735 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.230 -17.378 -8.010 1.00 0.00 H new ATOM 0 HG LEU A 14 0.083 -16.000 -9.331 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.065 -17.557 -11.236 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.496 -18.374 -9.758 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.185 -18.581 -10.306 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.600 -15.641 -11.095 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.777 -16.594 -10.160 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.166 -15.052 -9.514 1.00 0.00 H new ATOM 256 N THR A 15 -3.250 -15.742 -6.158 1.00 0.00 N ATOM 257 CA THR A 15 -4.498 -15.011 -5.932 1.00 0.00 C ATOM 258 C THR A 15 -4.265 -13.860 -4.959 1.00 0.00 C ATOM 259 O THR A 15 -4.624 -12.715 -5.243 1.00 0.00 O ATOM 260 CB THR A 15 -5.585 -15.951 -5.396 1.00 0.00 C ATOM 261 OG1 THR A 15 -5.471 -17.238 -5.980 1.00 0.00 O ATOM 262 CG2 THR A 15 -6.991 -15.458 -5.659 1.00 0.00 C ATOM 0 H THR A 15 -3.263 -16.707 -5.827 1.00 0.00 H new ATOM 0 HA THR A 15 -4.837 -14.602 -6.884 1.00 0.00 H new ATOM 0 HB THR A 15 -5.423 -15.987 -4.319 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.172 -17.822 -5.623 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.708 -16.171 -5.253 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.132 -14.489 -5.180 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.147 -15.358 -6.733 1.00 0.00 H new ATOM 270 N LEU A 16 -3.628 -14.163 -3.826 1.00 0.00 N ATOM 271 CA LEU A 16 -3.312 -13.144 -2.828 1.00 0.00 C ATOM 272 C LEU A 16 -2.456 -12.049 -3.467 1.00 0.00 C ATOM 273 O LEU A 16 -2.693 -10.858 -3.259 1.00 0.00 O ATOM 274 CB LEU A 16 -2.579 -13.771 -1.633 1.00 0.00 C ATOM 275 CG LEU A 16 -3.054 -13.309 -0.251 1.00 0.00 C ATOM 276 CD1 LEU A 16 -2.725 -11.843 -0.034 1.00 0.00 C ATOM 277 CD2 LEU A 16 -4.547 -13.548 -0.088 1.00 0.00 C ATOM 0 H LEU A 16 -3.322 -15.104 -3.579 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.240 -12.703 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.686 -14.854 -1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.516 -13.550 -1.725 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.528 -13.895 0.502 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.070 -11.535 0.953 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.647 -11.698 -0.103 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.221 -11.242 -0.796 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.863 -13.213 0.900 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.090 -12.991 -0.851 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.759 -14.612 -0.196 1.00 0.00 H new ATOM 289 N ILE A 17 -1.480 -12.474 -4.277 1.00 0.00 N ATOM 290 CA ILE A 17 -0.601 -11.546 -4.988 1.00 0.00 C ATOM 291 C ILE A 17 -1.432 -10.606 -5.866 1.00 0.00 C ATOM 292 O ILE A 17 -1.226 -9.393 -5.861 1.00 0.00 O ATOM 293 CB ILE A 17 0.428 -12.298 -5.865 1.00 0.00 C ATOM 294 CG1 ILE A 17 1.283 -13.238 -5.007 1.00 0.00 C ATOM 295 CG2 ILE A 17 1.316 -11.314 -6.614 1.00 0.00 C ATOM 296 CD1 ILE A 17 2.132 -14.193 -5.819 1.00 0.00 C ATOM 0 H ILE A 17 -1.281 -13.458 -4.455 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.055 -10.968 -4.242 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.119 -12.895 -6.595 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.933 -12.642 -4.366 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.630 -13.813 -4.351 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.033 -11.863 -7.225 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.700 -10.684 -7.255 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.852 -10.690 -5.899 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.710 -14.827 -5.147 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.487 -14.815 -6.440 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.811 -13.625 -6.455 1.00 0.00 H new ATOM 308 N PHE A 18 -2.392 -11.174 -6.597 1.00 0.00 N ATOM 309 CA PHE A 18 -3.276 -10.383 -7.453 1.00 0.00 C ATOM 310 C PHE A 18 -4.122 -9.430 -6.601 1.00 0.00 C ATOM 311 O PHE A 18 -4.216 -8.232 -6.893 1.00 0.00 O ATOM 312 CB PHE A 18 -4.184 -11.304 -8.276 1.00 0.00 C ATOM 313 CG PHE A 18 -4.374 -10.855 -9.697 1.00 0.00 C ATOM 314 CD1 PHE A 18 -4.937 -9.620 -9.978 1.00 0.00 C ATOM 315 CD2 PHE A 18 -3.992 -11.669 -10.750 1.00 0.00 C ATOM 316 CE1 PHE A 18 -5.114 -9.206 -11.286 1.00 0.00 C ATOM 317 CE2 PHE A 18 -4.166 -11.261 -12.059 1.00 0.00 C ATOM 318 CZ PHE A 18 -4.728 -10.028 -12.328 1.00 0.00 C ATOM 0 H PHE A 18 -2.577 -12.177 -6.613 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.665 -9.794 -8.137 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.763 -12.309 -8.276 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.158 -11.366 -7.791 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.241 -8.974 -9.167 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.553 -12.634 -10.546 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.553 -8.241 -11.493 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.863 -11.906 -12.871 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.865 -9.707 -13.350 1.00 0.00 H new ATOM 328 N LEU A 19 -4.723 -9.974 -5.537 1.00 0.00 N ATOM 329 CA LEU A 19 -5.549 -9.184 -4.623 1.00 0.00 C ATOM 330 C LEU A 19 -4.764 -7.988 -4.084 1.00 0.00 C ATOM 331 O LEU A 19 -5.191 -6.839 -4.229 1.00 0.00 O ATOM 332 CB LEU A 19 -6.045 -10.056 -3.462 1.00 0.00 C ATOM 333 CG LEU A 19 -7.438 -10.665 -3.651 1.00 0.00 C ATOM 334 CD1 LEU A 19 -7.337 -12.157 -3.917 1.00 0.00 C ATOM 335 CD2 LEU A 19 -8.303 -10.405 -2.430 1.00 0.00 C ATOM 0 H LEU A 19 -4.651 -10.961 -5.289 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.411 -8.812 -5.177 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.331 -10.865 -3.305 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.050 -9.454 -2.553 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.904 -10.190 -4.514 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.336 -12.572 -4.049 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.752 -12.327 -4.821 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.850 -12.645 -3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.289 -10.845 -2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.837 -10.853 -1.552 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.405 -9.330 -2.278 1.00 0.00 H new ATOM 347 N ILE A 20 -3.606 -8.262 -3.475 1.00 0.00 N ATOM 348 CA ILE A 20 -2.761 -7.195 -2.933 1.00 0.00 C ATOM 349 C ILE A 20 -2.306 -6.243 -4.042 1.00 0.00 C ATOM 350 O ILE A 20 -2.225 -5.037 -3.824 1.00 0.00 O ATOM 351 CB ILE A 20 -1.531 -7.739 -2.167 1.00 0.00 C ATOM 352 CG1 ILE A 20 -0.689 -8.663 -3.048 1.00 0.00 C ATOM 353 CG2 ILE A 20 -1.976 -8.475 -0.912 1.00 0.00 C ATOM 354 CD1 ILE A 20 0.457 -7.961 -3.743 1.00 0.00 C ATOM 0 H ILE A 20 -3.236 -9.204 -3.346 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.376 -6.649 -2.218 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.911 -6.889 -1.883 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.290 -9.471 -2.435 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.333 -9.120 -3.799 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.101 -8.853 -0.382 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.525 -7.791 -0.265 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.621 -9.309 -1.189 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.009 -8.679 -4.350 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.065 -7.171 -4.383 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.124 -7.527 -2.998 1.00 0.00 H new ATOM 366 N LEU A 21 -2.040 -6.783 -5.237 1.00 0.00 N ATOM 367 CA LEU A 21 -1.629 -5.959 -6.380 1.00 0.00 C ATOM 368 C LEU A 21 -2.676 -4.872 -6.640 1.00 0.00 C ATOM 369 O LEU A 21 -2.346 -3.685 -6.772 1.00 0.00 O ATOM 370 CB LEU A 21 -1.440 -6.832 -7.629 1.00 0.00 C ATOM 371 CG LEU A 21 -0.334 -6.380 -8.587 1.00 0.00 C ATOM 372 CD1 LEU A 21 -0.733 -5.102 -9.303 1.00 0.00 C ATOM 373 CD2 LEU A 21 0.977 -6.186 -7.842 1.00 0.00 C ATOM 0 H LEU A 21 -2.101 -7.781 -5.437 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.676 -5.483 -6.148 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.226 -7.852 -7.309 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.382 -6.861 -8.177 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.192 -7.161 -9.333 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.067 -4.799 -9.979 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.645 -5.275 -9.875 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.908 -4.314 -8.571 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.749 -5.865 -8.541 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.848 -5.427 -7.070 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.275 -7.127 -7.379 1.00 0.00 H new ATOM 385 N ALA A 22 -3.946 -5.280 -6.679 1.00 0.00 N ATOM 386 CA ALA A 22 -5.040 -4.337 -6.883 1.00 0.00 C ATOM 387 C ALA A 22 -5.099 -3.354 -5.712 1.00 0.00 C ATOM 388 O ALA A 22 -5.176 -2.139 -5.908 1.00 0.00 O ATOM 389 CB ALA A 22 -6.363 -5.077 -7.033 1.00 0.00 C ATOM 0 H ALA A 22 -4.238 -6.251 -6.572 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.861 -3.779 -7.802 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.167 -4.357 -7.184 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.310 -5.747 -7.891 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.560 -5.657 -6.131 1.00 0.00 H new ATOM 395 N SER A 23 -5.033 -3.894 -4.491 1.00 0.00 N ATOM 396 CA SER A 23 -5.053 -3.074 -3.277 1.00 0.00 C ATOM 397 C SER A 23 -3.940 -2.024 -3.312 1.00 0.00 C ATOM 398 O SER A 23 -4.156 -0.875 -2.932 1.00 0.00 O ATOM 399 CB SER A 23 -4.902 -3.955 -2.033 1.00 0.00 C ATOM 400 OG SER A 23 -5.294 -3.257 -0.859 1.00 0.00 O ATOM 0 H SER A 23 -4.965 -4.897 -4.318 1.00 0.00 H new ATOM 0 HA SER A 23 -6.013 -2.561 -3.232 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.509 -4.854 -2.145 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.866 -4.280 -1.937 1.00 0.00 H new ATOM 0 HG SER A 23 -5.189 -3.842 -0.080 1.00 0.00 H new ATOM 406 N VAL A 24 -2.758 -2.422 -3.795 1.00 0.00 N ATOM 407 CA VAL A 24 -1.620 -1.513 -3.906 1.00 0.00 C ATOM 408 C VAL A 24 -1.944 -0.418 -4.912 1.00 0.00 C ATOM 409 O VAL A 24 -1.715 0.765 -4.660 1.00 0.00 O ATOM 410 CB VAL A 24 -0.335 -2.258 -4.342 1.00 0.00 C ATOM 411 CG1 VAL A 24 0.762 -1.277 -4.740 1.00 0.00 C ATOM 412 CG2 VAL A 24 0.156 -3.176 -3.232 1.00 0.00 C ATOM 0 H VAL A 24 -2.568 -3.372 -4.115 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.437 -1.078 -2.924 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.582 -2.864 -5.214 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.652 -1.829 -5.041 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.417 -0.663 -5.572 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.003 -0.636 -3.892 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.060 -3.690 -3.558 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.375 -2.586 -2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.615 -3.910 -2.999 1.00 0.00 H new ATOM 422 N THR A 25 -2.514 -0.828 -6.044 1.00 0.00 N ATOM 423 CA THR A 25 -2.917 0.110 -7.088 1.00 0.00 C ATOM 424 C THR A 25 -3.934 1.103 -6.519 1.00 0.00 C ATOM 425 O THR A 25 -3.859 2.309 -6.780 1.00 0.00 O ATOM 426 CB THR A 25 -3.513 -0.647 -8.282 1.00 0.00 C ATOM 427 OG1 THR A 25 -2.631 -1.669 -8.720 1.00 0.00 O ATOM 428 CG2 THR A 25 -3.799 0.239 -9.472 1.00 0.00 C ATOM 0 H THR A 25 -2.707 -1.806 -6.261 1.00 0.00 H new ATOM 0 HA THR A 25 -2.042 0.659 -7.435 1.00 0.00 H new ATOM 0 HB THR A 25 -4.454 -1.059 -7.917 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.673 -2.426 -8.099 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.219 -0.361 -10.280 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.512 1.013 -9.187 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.873 0.705 -9.809 1.00 0.00 H new ATOM 436 N TRP A 26 -4.868 0.586 -5.716 1.00 0.00 N ATOM 437 CA TRP A 26 -5.886 1.418 -5.076 1.00 0.00 C ATOM 438 C TRP A 26 -5.236 2.378 -4.071 1.00 0.00 C ATOM 439 O TRP A 26 -5.476 3.588 -4.110 1.00 0.00 O ATOM 440 CB TRP A 26 -6.919 0.537 -4.363 1.00 0.00 C ATOM 441 CG TRP A 26 -8.054 0.107 -5.244 1.00 0.00 C ATOM 442 CD1 TRP A 26 -8.089 -0.986 -6.061 1.00 0.00 C ATOM 443 CD2 TRP A 26 -9.319 0.760 -5.392 1.00 0.00 C ATOM 444 NE1 TRP A 26 -9.302 -1.052 -6.708 1.00 0.00 N ATOM 445 CE2 TRP A 26 -10.073 0.009 -6.314 1.00 0.00 C ATOM 446 CE3 TRP A 26 -9.888 1.908 -4.833 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -11.365 0.371 -6.687 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -11.170 2.266 -5.204 1.00 0.00 C ATOM 449 CH2 TRP A 26 -11.897 1.499 -6.123 1.00 0.00 C ATOM 0 H TRP A 26 -4.939 -0.407 -5.494 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.390 2.002 -5.846 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -6.419 -0.349 -3.971 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -7.320 1.082 -3.508 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -7.283 -1.695 -6.182 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -9.581 -1.774 -7.373 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -9.335 2.505 -4.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -11.928 -0.218 -7.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -11.619 3.151 -4.778 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -12.898 1.804 -6.392 1.00 0.00 H new ATOM 460 N LEU A 27 -4.397 1.829 -3.186 1.00 0.00 N ATOM 461 CA LEU A 27 -3.694 2.635 -2.183 1.00 0.00 C ATOM 462 C LEU A 27 -2.871 3.728 -2.861 1.00 0.00 C ATOM 463 O LEU A 27 -2.967 4.906 -2.505 1.00 0.00 O ATOM 464 CB LEU A 27 -2.786 1.746 -1.324 1.00 0.00 C ATOM 465 CG LEU A 27 -3.516 0.756 -0.414 1.00 0.00 C ATOM 466 CD1 LEU A 27 -2.623 -0.430 -0.090 1.00 0.00 C ATOM 467 CD2 LEU A 27 -3.973 1.443 0.863 1.00 0.00 C ATOM 0 H LEU A 27 -4.189 0.831 -3.144 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.435 3.105 -1.537 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.122 1.187 -1.984 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.156 2.386 -0.706 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.396 0.389 -0.942 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.159 -1.123 0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.344 -0.938 -1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.724 -0.081 0.418 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.490 0.724 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.107 1.838 1.393 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.650 2.260 0.614 1.00 0.00 H new ATOM 479 N LEU A 28 -2.086 3.331 -3.862 1.00 0.00 N ATOM 480 CA LEU A 28 -1.271 4.272 -4.619 1.00 0.00 C ATOM 481 C LEU A 28 -2.157 5.356 -5.224 1.00 0.00 C ATOM 482 O LEU A 28 -1.834 6.541 -5.160 1.00 0.00 O ATOM 483 CB LEU A 28 -0.498 3.541 -5.725 1.00 0.00 C ATOM 484 CG LEU A 28 0.963 3.961 -5.879 1.00 0.00 C ATOM 485 CD1 LEU A 28 1.067 5.456 -6.135 1.00 0.00 C ATOM 486 CD2 LEU A 28 1.755 3.573 -4.642 1.00 0.00 C ATOM 0 H LEU A 28 -1.999 2.361 -4.166 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.552 4.737 -3.944 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.533 2.470 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.009 3.705 -6.674 1.00 0.00 H new ATOM 0 HG LEU A 28 1.385 3.440 -6.738 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.115 5.735 -6.242 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.530 5.707 -7.050 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.630 6.000 -5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.794 3.878 -4.765 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.332 4.069 -3.769 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.708 2.493 -4.504 1.00 0.00 H new ATOM 498 N SER A 29 -3.293 4.935 -5.787 1.00 0.00 N ATOM 499 CA SER A 29 -4.253 5.868 -6.383 1.00 0.00 C ATOM 500 C SER A 29 -4.716 6.880 -5.336 1.00 0.00 C ATOM 501 O SER A 29 -4.658 8.094 -5.559 1.00 0.00 O ATOM 502 CB SER A 29 -5.456 5.109 -6.955 1.00 0.00 C ATOM 503 OG SER A 29 -5.047 4.155 -7.925 1.00 0.00 O ATOM 0 H SER A 29 -3.570 3.955 -5.843 1.00 0.00 H new ATOM 0 HA SER A 29 -3.763 6.400 -7.198 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.989 4.606 -6.148 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.153 5.815 -7.406 1.00 0.00 H new ATOM 0 HG SER A 29 -4.963 3.275 -7.503 1.00 0.00 H new ATOM 509 N SER A 30 -5.141 6.371 -4.175 1.00 0.00 N ATOM 510 CA SER A 30 -5.575 7.235 -3.076 1.00 0.00 C ATOM 511 C SER A 30 -4.436 8.166 -2.674 1.00 0.00 C ATOM 512 O SER A 30 -4.644 9.362 -2.464 1.00 0.00 O ATOM 513 CB SER A 30 -6.027 6.403 -1.871 1.00 0.00 C ATOM 514 OG SER A 30 -6.894 7.149 -1.028 1.00 0.00 O ATOM 0 H SER A 30 -5.193 5.372 -3.974 1.00 0.00 H new ATOM 0 HA SER A 30 -6.424 7.828 -3.415 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.537 5.504 -2.217 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.155 6.077 -1.303 1.00 0.00 H new ATOM 0 HG SER A 30 -6.391 7.488 -0.258 1.00 0.00 H new ATOM 520 N PHE A 31 -3.223 7.609 -2.599 1.00 0.00 N ATOM 521 CA PHE A 31 -2.032 8.388 -2.258 1.00 0.00 C ATOM 522 C PHE A 31 -1.826 9.505 -3.282 1.00 0.00 C ATOM 523 O PHE A 31 -1.539 10.643 -2.917 1.00 0.00 O ATOM 524 CB PHE A 31 -0.797 7.479 -2.207 1.00 0.00 C ATOM 525 CG PHE A 31 -0.423 7.047 -0.818 1.00 0.00 C ATOM 526 CD1 PHE A 31 -1.229 6.169 -0.109 1.00 0.00 C ATOM 527 CD2 PHE A 31 0.733 7.517 -0.220 1.00 0.00 C ATOM 528 CE1 PHE A 31 -0.884 5.769 1.169 1.00 0.00 C ATOM 529 CE2 PHE A 31 1.082 7.123 1.057 1.00 0.00 C ATOM 530 CZ PHE A 31 0.272 6.248 1.753 1.00 0.00 C ATOM 0 H PHE A 31 -3.042 6.620 -2.770 1.00 0.00 H new ATOM 0 HA PHE A 31 -2.174 8.834 -1.274 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -0.983 6.594 -2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.048 8.003 -2.655 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.136 5.794 -0.560 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.371 8.201 -0.759 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.518 5.082 1.710 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.987 7.499 1.510 1.00 0.00 H new ATOM 0 HZ PHE A 31 0.542 5.939 2.752 1.00 0.00 H new ATOM 540 N VAL A 32 -1.998 9.167 -4.564 1.00 0.00 N ATOM 541 CA VAL A 32 -1.856 10.139 -5.647 1.00 0.00 C ATOM 542 C VAL A 32 -2.797 11.319 -5.420 1.00 0.00 C ATOM 543 O VAL A 32 -2.387 12.479 -5.491 1.00 0.00 O ATOM 544 CB VAL A 32 -2.165 9.501 -7.023 1.00 0.00 C ATOM 545 CG1 VAL A 32 -2.127 10.546 -8.128 1.00 0.00 C ATOM 546 CG2 VAL A 32 -1.193 8.370 -7.325 1.00 0.00 C ATOM 0 H VAL A 32 -2.236 8.225 -4.875 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.822 10.483 -5.648 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.172 9.086 -6.981 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.347 10.072 -9.085 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.870 11.317 -7.925 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.136 10.998 -8.167 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.430 7.937 -8.297 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.175 8.759 -7.339 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.277 7.603 -6.555 1.00 0.00 H new ATOM 556 N ALA A 33 -4.061 11.005 -5.130 1.00 0.00 N ATOM 557 CA ALA A 33 -5.074 12.026 -4.869 1.00 0.00 C ATOM 558 C ALA A 33 -4.817 12.731 -3.531 1.00 0.00 C ATOM 559 O ALA A 33 -5.001 13.944 -3.414 1.00 0.00 O ATOM 560 CB ALA A 33 -6.465 11.406 -4.893 1.00 0.00 C ATOM 0 H ALA A 33 -4.407 10.047 -5.070 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.013 12.777 -5.657 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -7.210 12.177 -4.697 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -6.649 10.963 -5.872 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.532 10.633 -4.127 1.00 0.00 H new ATOM 566 N TRP A 34 -4.406 11.957 -2.522 1.00 0.00 N ATOM 567 CA TRP A 34 -4.131 12.492 -1.188 1.00 0.00 C ATOM 568 C TRP A 34 -2.931 13.447 -1.190 1.00 0.00 C ATOM 569 O TRP A 34 -2.249 13.610 -2.200 1.00 0.00 O ATOM 570 CB TRP A 34 -3.876 11.342 -0.203 1.00 0.00 C ATOM 571 CG TRP A 34 -4.976 11.151 0.800 1.00 0.00 C ATOM 572 CD1 TRP A 34 -5.732 12.125 1.390 1.00 0.00 C ATOM 573 CD2 TRP A 34 -5.441 9.905 1.333 1.00 0.00 C ATOM 574 NE1 TRP A 34 -6.637 11.560 2.255 1.00 0.00 N ATOM 575 CE2 TRP A 34 -6.479 10.200 2.238 1.00 0.00 C ATOM 576 CE3 TRP A 34 -5.083 8.568 1.134 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -7.160 9.208 2.938 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -5.761 7.585 1.830 1.00 0.00 C ATOM 579 CH2 TRP A 34 -6.789 7.909 2.723 1.00 0.00 C ATOM 0 H TRP A 34 -4.256 10.952 -2.606 1.00 0.00 H new ATOM 0 HA TRP A 34 -5.008 13.059 -0.875 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.744 10.417 -0.765 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.942 11.530 0.327 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -5.632 13.184 1.203 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.317 12.071 2.819 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.290 8.308 0.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.954 9.455 3.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -5.493 6.549 1.682 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -7.299 7.118 3.253 1.00 0.00 H new ATOM 850 N ILE A 160 4.294 12.545 -6.252 1.00 0.00 N ATOM 851 CA ILE A 160 3.842 11.218 -6.670 1.00 0.00 C ATOM 852 C ILE A 160 4.907 10.153 -6.400 1.00 0.00 C ATOM 853 O ILE A 160 4.588 9.049 -5.962 1.00 0.00 O ATOM 854 CB ILE A 160 3.443 11.197 -8.166 1.00 0.00 C ATOM 855 CG1 ILE A 160 2.472 10.049 -8.436 1.00 0.00 C ATOM 856 CG2 ILE A 160 4.665 11.083 -9.069 1.00 0.00 C ATOM 857 CD1 ILE A 160 1.024 10.432 -8.237 1.00 0.00 C ATOM 0 HA ILE A 160 2.959 10.985 -6.075 1.00 0.00 H new ATOM 0 HB ILE A 160 2.950 12.142 -8.395 1.00 0.00 H new ATOM 0 HG12 ILE A 160 2.611 9.698 -9.459 1.00 0.00 H new ATOM 0 HG13 ILE A 160 2.714 9.215 -7.777 1.00 0.00 H new ATOM 0 HG21 ILE A 160 4.347 11.071 -10.112 1.00 0.00 H new ATOM 0 HG22 ILE A 160 5.323 11.935 -8.900 1.00 0.00 H new ATOM 0 HG23 ILE A 160 5.200 10.161 -8.842 1.00 0.00 H new ATOM 0 HD11 ILE A 160 0.388 9.571 -8.445 1.00 0.00 H new ATOM 0 HD12 ILE A 160 0.871 10.755 -7.207 1.00 0.00 H new ATOM 0 HD13 ILE A 160 0.766 11.246 -8.915 1.00 0.00 H new ATOM 869 N VAL A 161 6.173 10.499 -6.647 1.00 0.00 N ATOM 870 CA VAL A 161 7.283 9.575 -6.415 1.00 0.00 C ATOM 871 C VAL A 161 7.326 9.141 -4.950 1.00 0.00 C ATOM 872 O VAL A 161 7.373 7.947 -4.652 1.00 0.00 O ATOM 873 CB VAL A 161 8.638 10.209 -6.804 1.00 0.00 C ATOM 874 CG1 VAL A 161 9.787 9.257 -6.510 1.00 0.00 C ATOM 875 CG2 VAL A 161 8.642 10.607 -8.272 1.00 0.00 C ATOM 0 H VAL A 161 6.453 11.411 -7.007 1.00 0.00 H new ATOM 0 HA VAL A 161 7.115 8.702 -7.046 1.00 0.00 H new ATOM 0 HB VAL A 161 8.775 11.107 -6.201 1.00 0.00 H new ATOM 0 HG11 VAL A 161 10.730 9.726 -6.792 1.00 0.00 H new ATOM 0 HG12 VAL A 161 9.803 9.023 -5.445 1.00 0.00 H new ATOM 0 HG13 VAL A 161 9.654 8.338 -7.081 1.00 0.00 H new ATOM 0 HG21 VAL A 161 9.604 11.051 -8.526 1.00 0.00 H new ATOM 0 HG22 VAL A 161 8.476 9.724 -8.889 1.00 0.00 H new ATOM 0 HG23 VAL A 161 7.848 11.332 -8.455 1.00 0.00 H new ATOM 885 N ALA A 162 7.284 10.117 -4.040 1.00 0.00 N ATOM 886 CA ALA A 162 7.298 9.830 -2.607 1.00 0.00 C ATOM 887 C ALA A 162 6.027 9.084 -2.193 1.00 0.00 C ATOM 888 O ALA A 162 6.096 8.035 -1.547 1.00 0.00 O ATOM 889 CB ALA A 162 7.451 11.122 -1.812 1.00 0.00 C ATOM 0 H ALA A 162 7.240 11.110 -4.271 1.00 0.00 H new ATOM 0 HA ALA A 162 8.151 9.188 -2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 162 7.460 10.894 -0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 162 8.386 11.610 -2.087 1.00 0.00 H new ATOM 0 HB3 ALA A 162 6.616 11.787 -2.034 1.00 0.00 H new ATOM 895 N GLY A 163 4.870 9.622 -2.593 1.00 0.00 N ATOM 896 CA GLY A 163 3.598 8.986 -2.276 1.00 0.00 C ATOM 897 C GLY A 163 3.546 7.550 -2.757 1.00 0.00 C ATOM 898 O GLY A 163 3.100 6.667 -2.032 1.00 0.00 O ATOM 0 H GLY A 163 4.793 10.486 -3.130 1.00 0.00 H new ATOM 0 HA2 GLY A 163 3.438 9.013 -1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 163 2.786 9.551 -2.734 1.00 0.00 H new ATOM 902 N GLN A 164 4.015 7.322 -3.982 1.00 0.00 N ATOM 903 CA GLN A 164 4.046 5.986 -4.572 1.00 0.00 C ATOM 904 C GLN A 164 5.105 5.111 -3.894 1.00 0.00 C ATOM 905 O GLN A 164 4.867 3.935 -3.615 1.00 0.00 O ATOM 906 CB GLN A 164 4.329 6.085 -6.074 1.00 0.00 C ATOM 907 CG GLN A 164 4.389 4.738 -6.784 1.00 0.00 C ATOM 908 CD GLN A 164 4.518 4.876 -8.288 1.00 0.00 C ATOM 909 OE1 GLN A 164 5.285 5.694 -8.785 1.00 0.00 O ATOM 910 NE2 GLN A 164 3.763 4.074 -9.026 1.00 0.00 N ATOM 0 H GLN A 164 4.382 8.054 -4.590 1.00 0.00 H new ATOM 0 HA GLN A 164 3.072 5.521 -4.419 1.00 0.00 H new ATOM 0 HB2 GLN A 164 3.555 6.695 -6.540 1.00 0.00 H new ATOM 0 HB3 GLN A 164 5.276 6.604 -6.221 1.00 0.00 H new ATOM 0 HG2 GLN A 164 5.235 4.167 -6.401 1.00 0.00 H new ATOM 0 HG3 GLN A 164 3.489 4.169 -6.551 1.00 0.00 H new ATOM 0 HE21 GLN A 164 3.137 3.406 -8.576 1.00 0.00 H new ATOM 0 HE22 GLN A 164 3.808 4.125 -10.044 1.00 0.00 H new ATOM 919 N LEU A 165 6.277 5.698 -3.644 1.00 0.00 N ATOM 920 CA LEU A 165 7.390 4.992 -3.013 1.00 0.00 C ATOM 921 C LEU A 165 7.048 4.528 -1.597 1.00 0.00 C ATOM 922 O LEU A 165 7.373 3.406 -1.228 1.00 0.00 O ATOM 923 CB LEU A 165 8.631 5.888 -2.979 1.00 0.00 C ATOM 924 CG LEU A 165 9.919 5.201 -2.518 1.00 0.00 C ATOM 925 CD1 LEU A 165 10.818 4.901 -3.704 1.00 0.00 C ATOM 926 CD2 LEU A 165 10.650 6.066 -1.504 1.00 0.00 C ATOM 0 H LEU A 165 6.479 6.671 -3.872 1.00 0.00 H new ATOM 0 HA LEU A 165 7.593 4.105 -3.612 1.00 0.00 H new ATOM 0 HB2 LEU A 165 8.793 6.295 -3.977 1.00 0.00 H new ATOM 0 HB3 LEU A 165 8.432 6.732 -2.319 1.00 0.00 H new ATOM 0 HG LEU A 165 9.653 4.258 -2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 165 11.728 4.413 -3.356 1.00 0.00 H new ATOM 0 HD12 LEU A 165 10.296 4.243 -4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 165 11.076 5.832 -4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 165 11.563 5.562 -1.187 1.00 0.00 H new ATOM 0 HD22 LEU A 165 10.903 7.024 -1.958 1.00 0.00 H new ATOM 0 HD23 LEU A 165 10.009 6.233 -0.639 1.00 0.00 H new ATOM 938 N ILE A 166 6.403 5.392 -0.809 1.00 0.00 N ATOM 939 CA ILE A 166 6.033 5.052 0.573 1.00 0.00 C ATOM 940 C ILE A 166 5.494 3.615 0.676 1.00 0.00 C ATOM 941 O ILE A 166 6.119 2.755 1.310 1.00 0.00 O ATOM 942 CB ILE A 166 4.994 6.052 1.142 1.00 0.00 C ATOM 943 CG1 ILE A 166 5.673 7.373 1.514 1.00 0.00 C ATOM 944 CG2 ILE A 166 4.276 5.467 2.354 1.00 0.00 C ATOM 945 CD1 ILE A 166 6.691 7.246 2.629 1.00 0.00 C ATOM 0 H ILE A 166 6.126 6.329 -1.100 1.00 0.00 H new ATOM 0 HA ILE A 166 6.942 5.120 1.171 1.00 0.00 H new ATOM 0 HB ILE A 166 4.251 6.244 0.368 1.00 0.00 H new ATOM 0 HG12 ILE A 166 6.165 7.779 0.630 1.00 0.00 H new ATOM 0 HG13 ILE A 166 4.910 8.092 1.812 1.00 0.00 H new ATOM 0 HG21 ILE A 166 3.553 6.190 2.733 1.00 0.00 H new ATOM 0 HG22 ILE A 166 3.758 4.553 2.064 1.00 0.00 H new ATOM 0 HG23 ILE A 166 5.004 5.239 3.133 1.00 0.00 H new ATOM 0 HD11 ILE A 166 7.128 8.223 2.835 1.00 0.00 H new ATOM 0 HD12 ILE A 166 6.201 6.870 3.528 1.00 0.00 H new ATOM 0 HD13 ILE A 166 7.477 6.553 2.327 1.00 0.00 H new ATOM 957 N PRO A 167 4.337 3.325 0.041 1.00 0.00 N ATOM 958 CA PRO A 167 3.742 1.983 0.063 1.00 0.00 C ATOM 959 C PRO A 167 4.635 0.940 -0.607 1.00 0.00 C ATOM 960 O PRO A 167 4.651 -0.217 -0.198 1.00 0.00 O ATOM 961 CB PRO A 167 2.429 2.148 -0.713 1.00 0.00 C ATOM 962 CG PRO A 167 2.629 3.364 -1.548 1.00 0.00 C ATOM 963 CD PRO A 167 3.528 4.266 -0.754 1.00 0.00 C ATOM 0 HA PRO A 167 3.600 1.623 1.082 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.222 1.274 -1.331 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.583 2.268 -0.037 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.080 3.109 -2.507 1.00 0.00 H new ATOM 0 HG3 PRO A 167 1.678 3.851 -1.762 1.00 0.00 H new ATOM 0 HD2 PRO A 167 4.150 4.884 -1.401 1.00 0.00 H new ATOM 0 HD3 PRO A 167 2.958 4.943 -0.118 1.00 0.00 H new ATOM 971 N TRP A 168 5.388 1.357 -1.629 1.00 0.00 N ATOM 972 CA TRP A 168 6.292 0.451 -2.340 1.00 0.00 C ATOM 973 C TRP A 168 7.370 -0.093 -1.399 1.00 0.00 C ATOM 974 O TRP A 168 7.577 -1.307 -1.310 1.00 0.00 O ATOM 975 CB TRP A 168 6.941 1.170 -3.529 1.00 0.00 C ATOM 976 CG TRP A 168 6.693 0.487 -4.837 1.00 0.00 C ATOM 977 CD1 TRP A 168 7.525 -0.389 -5.472 1.00 0.00 C ATOM 978 CD2 TRP A 168 5.536 0.621 -5.669 1.00 0.00 C ATOM 979 NE1 TRP A 168 6.954 -0.809 -6.651 1.00 0.00 N ATOM 980 CE2 TRP A 168 5.734 -0.202 -6.793 1.00 0.00 C ATOM 981 CE3 TRP A 168 4.351 1.356 -5.573 1.00 0.00 C ATOM 982 CZ2 TRP A 168 4.792 -0.310 -7.812 1.00 0.00 C ATOM 983 CZ3 TRP A 168 3.416 1.248 -6.585 1.00 0.00 C ATOM 984 CH2 TRP A 168 3.641 0.420 -7.693 1.00 0.00 C ATOM 0 H TRP A 168 5.389 2.314 -1.981 1.00 0.00 H new ATOM 0 HA TRP A 168 5.707 -0.389 -2.713 1.00 0.00 H new ATOM 0 HB2 TRP A 168 6.560 2.190 -3.581 1.00 0.00 H new ATOM 0 HB3 TRP A 168 8.016 1.240 -3.361 1.00 0.00 H new ATOM 0 HD1 TRP A 168 8.489 -0.706 -5.103 1.00 0.00 H new ATOM 0 HE1 TRP A 168 7.371 -1.465 -7.311 1.00 0.00 H new ATOM 0 HE3 TRP A 168 4.169 1.997 -4.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 4.964 -0.948 -8.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 2.497 1.811 -6.521 1.00 0.00 H new ATOM 0 HH2 TRP A 168 2.891 0.357 -8.468 1.00 0.00 H new ATOM 995 N LEU A 169 8.039 0.816 -0.686 1.00 0.00 N ATOM 996 CA LEU A 169 9.085 0.447 0.265 1.00 0.00 C ATOM 997 C LEU A 169 8.561 -0.582 1.260 1.00 0.00 C ATOM 998 O LEU A 169 9.207 -1.599 1.509 1.00 0.00 O ATOM 999 CB LEU A 169 9.593 1.690 1.007 1.00 0.00 C ATOM 1000 CG LEU A 169 11.065 1.644 1.421 1.00 0.00 C ATOM 1001 CD1 LEU A 169 11.950 2.181 0.309 1.00 0.00 C ATOM 1002 CD2 LEU A 169 11.283 2.435 2.700 1.00 0.00 C ATOM 0 H LEU A 169 7.871 1.820 -0.752 1.00 0.00 H new ATOM 0 HA LEU A 169 9.914 0.006 -0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 169 9.438 2.562 0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 169 8.985 1.834 1.900 1.00 0.00 H new ATOM 0 HG LEU A 169 11.337 0.605 1.606 1.00 0.00 H new ATOM 0 HD11 LEU A 169 12.993 2.140 0.622 1.00 0.00 H new ATOM 0 HD12 LEU A 169 11.816 1.575 -0.587 1.00 0.00 H new ATOM 0 HD13 LEU A 169 11.676 3.214 0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 169 12.336 2.391 2.980 1.00 0.00 H new ATOM 0 HD22 LEU A 169 10.993 3.473 2.540 1.00 0.00 H new ATOM 0 HD23 LEU A 169 10.677 2.008 3.499 1.00 0.00 H new ATOM 1014 N VAL A 170 7.373 -0.324 1.811 1.00 0.00 N ATOM 1015 CA VAL A 170 6.756 -1.250 2.763 1.00 0.00 C ATOM 1016 C VAL A 170 6.293 -2.528 2.050 1.00 0.00 C ATOM 1017 O VAL A 170 6.373 -3.628 2.606 1.00 0.00 O ATOM 1018 CB VAL A 170 5.553 -0.606 3.492 1.00 0.00 C ATOM 1019 CG1 VAL A 170 5.105 -1.472 4.660 1.00 0.00 C ATOM 1020 CG2 VAL A 170 5.898 0.797 3.975 1.00 0.00 C ATOM 0 H VAL A 170 6.822 0.512 1.616 1.00 0.00 H new ATOM 0 HA VAL A 170 7.515 -1.499 3.505 1.00 0.00 H new ATOM 0 HB VAL A 170 4.730 -0.531 2.781 1.00 0.00 H new ATOM 0 HG11 VAL A 170 4.258 -1.001 5.159 1.00 0.00 H new ATOM 0 HG12 VAL A 170 4.809 -2.454 4.292 1.00 0.00 H new ATOM 0 HG13 VAL A 170 5.927 -1.582 5.367 1.00 0.00 H new ATOM 0 HG21 VAL A 170 5.036 1.229 4.484 1.00 0.00 H new ATOM 0 HG22 VAL A 170 6.740 0.747 4.665 1.00 0.00 H new ATOM 0 HG23 VAL A 170 6.165 1.420 3.122 1.00 0.00 H new ATOM 1030 N ALA A 171 5.817 -2.373 0.813 1.00 0.00 N ATOM 1031 CA ALA A 171 5.345 -3.498 0.010 1.00 0.00 C ATOM 1032 C ALA A 171 6.467 -4.498 -0.276 1.00 0.00 C ATOM 1033 O ALA A 171 6.269 -5.701 -0.128 1.00 0.00 O ATOM 1034 CB ALA A 171 4.740 -2.993 -1.294 1.00 0.00 C ATOM 0 H ALA A 171 5.749 -1.470 0.344 1.00 0.00 H new ATOM 0 HA ALA A 171 4.578 -4.019 0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 171 4.391 -3.840 -1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 171 3.900 -2.334 -1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 171 5.495 -2.444 -1.857 1.00 0.00 H new ATOM 1040 N LEU A 172 7.638 -3.996 -0.691 1.00 0.00 N ATOM 1041 CA LEU A 172 8.792 -4.855 -1.004 1.00 0.00 C ATOM 1042 C LEU A 172 8.883 -6.053 -0.045 1.00 0.00 C ATOM 1043 O LEU A 172 8.719 -7.205 -0.468 1.00 0.00 O ATOM 1044 CB LEU A 172 10.091 -4.039 -0.967 1.00 0.00 C ATOM 1045 CG LEU A 172 10.481 -3.384 -2.295 1.00 0.00 C ATOM 1046 CD1 LEU A 172 10.696 -1.892 -2.111 1.00 0.00 C ATOM 1047 CD2 LEU A 172 11.734 -4.032 -2.864 1.00 0.00 C ATOM 0 H LEU A 172 7.813 -2.999 -0.818 1.00 0.00 H new ATOM 0 HA LEU A 172 8.649 -5.248 -2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 172 9.992 -3.261 -0.210 1.00 0.00 H new ATOM 0 HB3 LEU A 172 10.904 -4.692 -0.648 1.00 0.00 H new ATOM 0 HG LEU A 172 9.664 -3.532 -3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 172 10.972 -1.444 -3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 172 9.776 -1.434 -1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 172 11.494 -1.726 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 172 11.995 -3.553 -3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 172 12.556 -3.916 -2.158 1.00 0.00 H new ATOM 0 HD23 LEU A 172 11.550 -5.093 -3.035 1.00 0.00 H new ATOM 1059 N PRO A 173 9.122 -5.807 1.263 1.00 0.00 N ATOM 1060 CA PRO A 173 9.202 -6.883 2.255 1.00 0.00 C ATOM 1061 C PRO A 173 7.885 -7.652 2.355 1.00 0.00 C ATOM 1062 O PRO A 173 7.886 -8.880 2.438 1.00 0.00 O ATOM 1063 CB PRO A 173 9.515 -6.155 3.569 1.00 0.00 C ATOM 1064 CG PRO A 173 9.104 -4.743 3.341 1.00 0.00 C ATOM 1065 CD PRO A 173 9.308 -4.479 1.876 1.00 0.00 C ATOM 0 HA PRO A 173 9.954 -7.628 1.996 1.00 0.00 H new ATOM 0 HB2 PRO A 173 8.967 -6.595 4.403 1.00 0.00 H new ATOM 0 HB3 PRO A 173 10.575 -6.222 3.813 1.00 0.00 H new ATOM 0 HG2 PRO A 173 8.062 -4.590 3.623 1.00 0.00 H new ATOM 0 HG3 PRO A 173 9.701 -4.061 3.946 1.00 0.00 H new ATOM 0 HD2 PRO A 173 8.588 -3.755 1.494 1.00 0.00 H new ATOM 0 HD3 PRO A 173 10.301 -4.078 1.674 1.00 0.00 H new ATOM 1073 N ILE A 174 6.763 -6.922 2.320 1.00 0.00 N ATOM 1074 CA ILE A 174 5.434 -7.536 2.381 1.00 0.00 C ATOM 1075 C ILE A 174 5.301 -8.658 1.343 1.00 0.00 C ATOM 1076 O ILE A 174 4.847 -9.756 1.662 1.00 0.00 O ATOM 1077 CB ILE A 174 4.313 -6.476 2.188 1.00 0.00 C ATOM 1078 CG1 ILE A 174 3.623 -6.193 3.524 1.00 0.00 C ATOM 1079 CG2 ILE A 174 3.285 -6.916 1.148 1.00 0.00 C ATOM 1080 CD1 ILE A 174 2.730 -4.971 3.500 1.00 0.00 C ATOM 0 H ILE A 174 6.751 -5.904 2.250 1.00 0.00 H new ATOM 0 HA ILE A 174 5.317 -7.971 3.373 1.00 0.00 H new ATOM 0 HB ILE A 174 4.782 -5.563 1.820 1.00 0.00 H new ATOM 0 HG12 ILE A 174 3.028 -7.061 3.807 1.00 0.00 H new ATOM 0 HG13 ILE A 174 4.383 -6.062 4.295 1.00 0.00 H new ATOM 0 HG21 ILE A 174 2.520 -6.147 1.044 1.00 0.00 H new ATOM 0 HG22 ILE A 174 3.780 -7.067 0.189 1.00 0.00 H new ATOM 0 HG23 ILE A 174 2.820 -7.849 1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 174 2.275 -4.833 4.481 1.00 0.00 H new ATOM 0 HD12 ILE A 174 3.323 -4.092 3.249 1.00 0.00 H new ATOM 0 HD13 ILE A 174 1.948 -5.107 2.753 1.00 0.00 H new ATOM 1092 N MET A 175 5.711 -8.370 0.104 1.00 0.00 N ATOM 1093 CA MET A 175 5.650 -9.350 -0.981 1.00 0.00 C ATOM 1094 C MET A 175 6.470 -10.586 -0.627 1.00 0.00 C ATOM 1095 O MET A 175 5.972 -11.713 -0.705 1.00 0.00 O ATOM 1096 CB MET A 175 6.158 -8.731 -2.289 1.00 0.00 C ATOM 1097 CG MET A 175 5.047 -8.261 -3.215 1.00 0.00 C ATOM 1098 SD MET A 175 5.100 -6.485 -3.523 1.00 0.00 S ATOM 1099 CE MET A 175 3.370 -6.140 -3.829 1.00 0.00 C ATOM 0 H MET A 175 6.089 -7.464 -0.171 1.00 0.00 H new ATOM 0 HA MET A 175 4.611 -9.650 -1.119 1.00 0.00 H new ATOM 0 HB2 MET A 175 6.805 -7.886 -2.053 1.00 0.00 H new ATOM 0 HB3 MET A 175 6.770 -9.464 -2.814 1.00 0.00 H new ATOM 0 HG2 MET A 175 5.122 -8.792 -4.164 1.00 0.00 H new ATOM 0 HG3 MET A 175 4.082 -8.521 -2.779 1.00 0.00 H new ATOM 0 HE1 MET A 175 3.276 -5.190 -4.354 1.00 0.00 H new ATOM 0 HE2 MET A 175 2.943 -6.936 -4.439 1.00 0.00 H new ATOM 0 HE3 MET A 175 2.837 -6.084 -2.880 1.00 0.00 H new ATOM 1109 N LEU A 176 7.718 -10.367 -0.205 1.00 0.00 N ATOM 1110 CA LEU A 176 8.588 -11.470 0.194 1.00 0.00 C ATOM 1111 C LEU A 176 7.926 -12.264 1.316 1.00 0.00 C ATOM 1112 O LEU A 176 7.884 -13.493 1.277 1.00 0.00 O ATOM 1113 CB LEU A 176 9.952 -10.946 0.653 1.00 0.00 C ATOM 1114 CG LEU A 176 10.966 -12.027 1.035 1.00 0.00 C ATOM 1115 CD1 LEU A 176 11.810 -12.417 -0.166 1.00 0.00 C ATOM 1116 CD2 LEU A 176 11.852 -11.551 2.173 1.00 0.00 C ATOM 0 H LEU A 176 8.144 -9.443 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 176 8.745 -12.121 -0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 176 10.377 -10.336 -0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 176 9.802 -10.290 1.511 1.00 0.00 H new ATOM 0 HG LEU A 176 10.417 -12.907 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 176 12.525 -13.186 0.126 1.00 0.00 H new ATOM 0 HD12 LEU A 176 11.164 -12.802 -0.955 1.00 0.00 H new ATOM 0 HD13 LEU A 176 12.348 -11.542 -0.532 1.00 0.00 H new ATOM 0 HD21 LEU A 176 12.566 -12.333 2.430 1.00 0.00 H new ATOM 0 HD22 LEU A 176 12.391 -10.655 1.864 1.00 0.00 H new ATOM 0 HD23 LEU A 176 11.236 -11.322 3.043 1.00 0.00 H new ATOM 1128 N ILE A 177 7.390 -11.541 2.300 1.00 0.00 N ATOM 1129 CA ILE A 177 6.703 -12.154 3.433 1.00 0.00 C ATOM 1130 C ILE A 177 5.519 -13.000 2.952 1.00 0.00 C ATOM 1131 O ILE A 177 5.387 -14.158 3.332 1.00 0.00 O ATOM 1132 CB ILE A 177 6.222 -11.072 4.441 1.00 0.00 C ATOM 1133 CG1 ILE A 177 7.222 -10.941 5.593 1.00 0.00 C ATOM 1134 CG2 ILE A 177 4.830 -11.379 4.985 1.00 0.00 C ATOM 1135 CD1 ILE A 177 8.109 -9.720 5.486 1.00 0.00 C ATOM 0 H ILE A 177 7.420 -10.522 2.333 1.00 0.00 H new ATOM 0 HA ILE A 177 7.411 -12.807 3.944 1.00 0.00 H new ATOM 0 HB ILE A 177 6.164 -10.125 3.904 1.00 0.00 H new ATOM 0 HG12 ILE A 177 6.676 -10.902 6.535 1.00 0.00 H new ATOM 0 HG13 ILE A 177 7.847 -11.833 5.624 1.00 0.00 H new ATOM 0 HG21 ILE A 177 4.533 -10.598 5.685 1.00 0.00 H new ATOM 0 HG22 ILE A 177 4.118 -11.418 4.161 1.00 0.00 H new ATOM 0 HG23 ILE A 177 4.844 -12.341 5.498 1.00 0.00 H new ATOM 0 HD11 ILE A 177 8.792 -9.691 6.335 1.00 0.00 H new ATOM 0 HD12 ILE A 177 8.682 -9.767 4.560 1.00 0.00 H new ATOM 0 HD13 ILE A 177 7.492 -8.821 5.486 1.00 0.00 H new ATOM 1147 N ILE A 178 4.671 -12.416 2.105 1.00 0.00 N ATOM 1148 CA ILE A 178 3.506 -13.125 1.569 1.00 0.00 C ATOM 1149 C ILE A 178 3.914 -14.448 0.920 1.00 0.00 C ATOM 1150 O ILE A 178 3.318 -15.492 1.189 1.00 0.00 O ATOM 1151 CB ILE A 178 2.741 -12.257 0.541 1.00 0.00 C ATOM 1152 CG1 ILE A 178 1.963 -11.146 1.253 1.00 0.00 C ATOM 1153 CG2 ILE A 178 1.796 -13.112 -0.297 1.00 0.00 C ATOM 1154 CD1 ILE A 178 0.913 -11.659 2.218 1.00 0.00 C ATOM 0 H ILE A 178 4.768 -11.456 1.775 1.00 0.00 H new ATOM 0 HA ILE A 178 2.845 -13.334 2.410 1.00 0.00 H new ATOM 0 HB ILE A 178 3.471 -11.800 -0.127 1.00 0.00 H new ATOM 0 HG12 ILE A 178 2.665 -10.514 1.797 1.00 0.00 H new ATOM 0 HG13 ILE A 178 1.480 -10.516 0.506 1.00 0.00 H new ATOM 0 HG21 ILE A 178 1.270 -12.479 -1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 178 2.369 -13.868 -0.834 1.00 0.00 H new ATOM 0 HG23 ILE A 178 1.073 -13.601 0.355 1.00 0.00 H new ATOM 0 HD11 ILE A 178 0.404 -10.815 2.684 1.00 0.00 H new ATOM 0 HD12 ILE A 178 0.188 -12.267 1.677 1.00 0.00 H new ATOM 0 HD13 ILE A 178 1.391 -12.264 2.988 1.00 0.00 H new ATOM 1166 N MET A 179 4.937 -14.405 0.069 1.00 0.00 N ATOM 1167 CA MET A 179 5.416 -15.612 -0.601 1.00 0.00 C ATOM 1168 C MET A 179 6.111 -16.555 0.389 1.00 0.00 C ATOM 1169 O MET A 179 5.937 -17.772 0.319 1.00 0.00 O ATOM 1170 CB MET A 179 6.360 -15.246 -1.746 1.00 0.00 C ATOM 1171 CG MET A 179 5.640 -14.898 -3.040 1.00 0.00 C ATOM 1172 SD MET A 179 6.394 -13.506 -3.903 1.00 0.00 S ATOM 1173 CE MET A 179 5.209 -12.208 -3.558 1.00 0.00 C ATOM 0 H MET A 179 5.447 -13.555 -0.172 1.00 0.00 H new ATOM 0 HA MET A 179 4.553 -16.135 -1.013 1.00 0.00 H new ATOM 0 HB2 MET A 179 6.975 -14.398 -1.443 1.00 0.00 H new ATOM 0 HB3 MET A 179 7.036 -16.081 -1.929 1.00 0.00 H new ATOM 0 HG2 MET A 179 5.638 -15.769 -3.696 1.00 0.00 H new ATOM 0 HG3 MET A 179 4.599 -14.663 -2.820 1.00 0.00 H new ATOM 0 HE1 MET A 179 5.735 -11.266 -3.406 1.00 0.00 H new ATOM 0 HE2 MET A 179 4.523 -12.109 -4.399 1.00 0.00 H new ATOM 0 HE3 MET A 179 4.647 -12.458 -2.659 1.00 0.00 H new ATOM 1183 N MET A 180 6.889 -15.988 1.314 1.00 0.00 N ATOM 1184 CA MET A 180 7.602 -16.781 2.322 1.00 0.00 C ATOM 1185 C MET A 180 6.618 -17.527 3.231 1.00 0.00 C ATOM 1186 O MET A 180 6.740 -18.743 3.419 1.00 0.00 O ATOM 1187 CB MET A 180 8.522 -15.880 3.152 1.00 0.00 C ATOM 1188 CG MET A 180 9.833 -15.539 2.460 1.00 0.00 C ATOM 1189 SD MET A 180 11.210 -16.544 3.045 1.00 0.00 S ATOM 1190 CE MET A 180 11.285 -16.051 4.766 1.00 0.00 C ATOM 0 H MET A 180 7.042 -14.982 1.387 1.00 0.00 H new ATOM 0 HA MET A 180 8.211 -17.523 1.805 1.00 0.00 H new ATOM 0 HB2 MET A 180 7.995 -14.956 3.387 1.00 0.00 H new ATOM 0 HB3 MET A 180 8.739 -16.373 4.100 1.00 0.00 H new ATOM 0 HG2 MET A 180 9.718 -15.678 1.385 1.00 0.00 H new ATOM 0 HG3 MET A 180 10.062 -14.486 2.623 1.00 0.00 H new ATOM 0 HE1 MET A 180 12.315 -16.110 5.117 1.00 0.00 H new ATOM 0 HE2 MET A 180 10.925 -15.027 4.867 1.00 0.00 H new ATOM 0 HE3 MET A 180 10.660 -16.716 5.362 1.00 0.00 H new ATOM 1200 N VAL A 181 5.628 -16.806 3.771 1.00 0.00 N ATOM 1201 CA VAL A 181 4.614 -17.424 4.630 1.00 0.00 C ATOM 1202 C VAL A 181 3.877 -18.510 3.856 1.00 0.00 C ATOM 1203 O VAL A 181 3.602 -19.586 4.389 1.00 0.00 O ATOM 1204 CB VAL A 181 3.596 -16.397 5.183 1.00 0.00 C ATOM 1205 CG1 VAL A 181 2.824 -15.715 4.065 1.00 0.00 C ATOM 1206 CG2 VAL A 181 2.637 -17.068 6.155 1.00 0.00 C ATOM 0 H VAL A 181 5.509 -15.803 3.629 1.00 0.00 H new ATOM 0 HA VAL A 181 5.135 -17.856 5.485 1.00 0.00 H new ATOM 0 HB VAL A 181 4.159 -15.629 5.714 1.00 0.00 H new ATOM 0 HG11 VAL A 181 2.119 -15.001 4.492 1.00 0.00 H new ATOM 0 HG12 VAL A 181 3.520 -15.190 3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 181 2.279 -16.464 3.490 1.00 0.00 H new ATOM 0 HG21 VAL A 181 1.928 -16.331 6.534 1.00 0.00 H new ATOM 0 HG22 VAL A 181 2.095 -17.862 5.642 1.00 0.00 H new ATOM 0 HG23 VAL A 181 3.199 -17.492 6.987 1.00 0.00 H new ATOM 1216 N LEU A 182 3.592 -18.226 2.581 1.00 0.00 N ATOM 1217 CA LEU A 182 2.923 -19.182 1.705 1.00 0.00 C ATOM 1218 C LEU A 182 3.688 -20.503 1.692 1.00 0.00 C ATOM 1219 O LEU A 182 3.091 -21.580 1.739 1.00 0.00 O ATOM 1220 CB LEU A 182 2.830 -18.618 0.280 1.00 0.00 C ATOM 1221 CG LEU A 182 1.413 -18.401 -0.252 1.00 0.00 C ATOM 1222 CD1 LEU A 182 0.642 -19.710 -0.273 1.00 0.00 C ATOM 1223 CD2 LEU A 182 0.686 -17.363 0.587 1.00 0.00 C ATOM 0 H LEU A 182 3.817 -17.337 2.135 1.00 0.00 H new ATOM 0 HA LEU A 182 1.915 -19.358 2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 182 3.360 -17.666 0.250 1.00 0.00 H new ATOM 0 HB3 LEU A 182 3.353 -19.296 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 182 1.481 -18.031 -1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -0.364 -19.534 -0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 182 1.155 -20.424 -0.917 1.00 0.00 H new ATOM 0 HD13 LEU A 182 0.581 -20.113 0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -0.321 -17.220 0.196 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.629 -17.706 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.228 -16.418 0.548 1.00 0.00 H new