USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=7 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= 0.121 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 95:sc= 1.25 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) USER MOD Single : A 175 MET CE :methyl 157:sc= -0.0317 (180deg=-0.426) USER MOD Single : A 179 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 180 MET CE :methyl 151:sc= -0.0757 (180deg=-0.65) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 0.531 -16.091 -5.860 1.00 0.00 N ATOM 238 CA LEU A 14 -0.023 -15.693 -7.163 1.00 0.00 C ATOM 239 C LEU A 14 -1.261 -14.813 -6.992 1.00 0.00 C ATOM 240 O LEU A 14 -1.327 -13.709 -7.537 1.00 0.00 O ATOM 241 CB LEU A 14 -0.352 -16.928 -8.015 1.00 0.00 C ATOM 242 CG LEU A 14 -0.139 -16.758 -9.522 1.00 0.00 C ATOM 243 CD1 LEU A 14 1.299 -16.364 -9.823 1.00 0.00 C ATOM 244 CD2 LEU A 14 -0.502 -18.038 -10.255 1.00 0.00 C ATOM 0 HA LEU A 14 0.736 -15.108 -7.682 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.260 -17.761 -7.670 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.392 -17.203 -7.840 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.792 -15.958 -9.872 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.427 -16.249 -10.899 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.529 -15.421 -9.327 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.973 -17.139 -9.458 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.345 -17.901 -11.325 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.127 -18.853 -9.897 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.549 -18.279 -10.069 1.00 0.00 H new ATOM 256 N THR A 15 -2.225 -15.288 -6.203 1.00 0.00 N ATOM 257 CA THR A 15 -3.444 -14.525 -5.934 1.00 0.00 C ATOM 258 C THR A 15 -3.123 -13.336 -5.036 1.00 0.00 C ATOM 259 O THR A 15 -3.481 -12.197 -5.343 1.00 0.00 O ATOM 260 CB THR A 15 -4.514 -15.406 -5.276 1.00 0.00 C ATOM 261 OG1 THR A 15 -4.065 -16.746 -5.144 1.00 0.00 O ATOM 262 CG2 THR A 15 -5.819 -15.430 -6.041 1.00 0.00 C ATOM 0 H THR A 15 -2.186 -16.196 -5.740 1.00 0.00 H new ATOM 0 HA THR A 15 -3.839 -14.165 -6.884 1.00 0.00 H new ATOM 0 HB THR A 15 -4.690 -14.958 -4.298 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.765 -17.285 -4.720 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.533 -16.071 -5.523 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.221 -14.419 -6.107 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.645 -15.818 -7.045 1.00 0.00 H new ATOM 270 N LEU A 16 -2.427 -13.613 -3.931 1.00 0.00 N ATOM 271 CA LEU A 16 -2.030 -12.574 -2.982 1.00 0.00 C ATOM 272 C LEU A 16 -1.228 -11.478 -3.682 1.00 0.00 C ATOM 273 O LEU A 16 -1.419 -10.294 -3.409 1.00 0.00 O ATOM 274 CB LEU A 16 -1.217 -13.181 -1.831 1.00 0.00 C ATOM 275 CG LEU A 16 -1.683 -12.782 -0.427 1.00 0.00 C ATOM 276 CD1 LEU A 16 -3.133 -13.183 -0.207 1.00 0.00 C ATOM 277 CD2 LEU A 16 -0.793 -13.414 0.632 1.00 0.00 C ATOM 0 H LEU A 16 -2.126 -14.553 -3.672 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.934 -12.125 -2.570 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.253 -14.267 -1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.174 -12.887 -1.948 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.609 -11.698 -0.340 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.443 -12.890 0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.764 -12.684 -0.942 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.233 -14.263 -0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.140 -13.119 1.622 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.834 -14.499 0.542 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.234 -13.077 0.492 1.00 0.00 H new ATOM 289 N ILE A 17 -0.347 -11.884 -4.605 1.00 0.00 N ATOM 290 CA ILE A 17 0.468 -10.935 -5.368 1.00 0.00 C ATOM 291 C ILE A 17 -0.429 -9.992 -6.172 1.00 0.00 C ATOM 292 O ILE A 17 -0.256 -8.772 -6.137 1.00 0.00 O ATOM 293 CB ILE A 17 1.440 -11.657 -6.327 1.00 0.00 C ATOM 294 CG1 ILE A 17 2.377 -12.584 -5.547 1.00 0.00 C ATOM 295 CG2 ILE A 17 2.247 -10.646 -7.132 1.00 0.00 C ATOM 296 CD1 ILE A 17 3.004 -13.666 -6.401 1.00 0.00 C ATOM 0 H ILE A 17 -0.182 -12.863 -4.840 1.00 0.00 H new ATOM 0 HA ILE A 17 1.057 -10.363 -4.651 1.00 0.00 H new ATOM 0 HB ILE A 17 0.852 -12.261 -7.018 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.168 -11.988 -5.091 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.820 -13.050 -4.734 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.926 -11.173 -7.802 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.570 -10.024 -7.717 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.823 -10.017 -6.453 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.655 -14.285 -5.784 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.220 -14.286 -6.836 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.589 -13.207 -7.198 1.00 0.00 H new ATOM 308 N PHE A 18 -1.403 -10.564 -6.878 1.00 0.00 N ATOM 309 CA PHE A 18 -2.343 -9.772 -7.666 1.00 0.00 C ATOM 310 C PHE A 18 -3.179 -8.882 -6.743 1.00 0.00 C ATOM 311 O PHE A 18 -3.391 -7.699 -7.025 1.00 0.00 O ATOM 312 CB PHE A 18 -3.255 -10.688 -8.489 1.00 0.00 C ATOM 313 CG PHE A 18 -3.613 -10.127 -9.837 1.00 0.00 C ATOM 314 CD1 PHE A 18 -4.384 -8.981 -9.941 1.00 0.00 C ATOM 315 CD2 PHE A 18 -3.179 -10.746 -10.997 1.00 0.00 C ATOM 316 CE1 PHE A 18 -4.716 -8.463 -11.179 1.00 0.00 C ATOM 317 CE2 PHE A 18 -3.506 -10.234 -12.237 1.00 0.00 C ATOM 318 CZ PHE A 18 -4.277 -9.090 -12.328 1.00 0.00 C ATOM 0 H PHE A 18 -1.561 -11.571 -6.920 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.780 -9.139 -8.352 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.762 -11.651 -8.625 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.170 -10.875 -7.928 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.730 -8.487 -9.045 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.577 -11.640 -10.931 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.318 -7.569 -11.247 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.160 -10.726 -13.134 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.535 -8.688 -13.296 1.00 0.00 H new ATOM 328 N LEU A 19 -3.640 -9.463 -5.633 1.00 0.00 N ATOM 329 CA LEU A 19 -4.444 -8.737 -4.651 1.00 0.00 C ATOM 330 C LEU A 19 -3.690 -7.519 -4.115 1.00 0.00 C ATOM 331 O LEU A 19 -4.167 -6.389 -4.229 1.00 0.00 O ATOM 332 CB LEU A 19 -4.839 -9.665 -3.495 1.00 0.00 C ATOM 333 CG LEU A 19 -6.340 -9.925 -3.353 1.00 0.00 C ATOM 334 CD1 LEU A 19 -7.081 -8.634 -3.043 1.00 0.00 C ATOM 335 CD2 LEU A 19 -6.894 -10.566 -4.616 1.00 0.00 C ATOM 0 H LEU A 19 -3.468 -10.439 -5.392 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.348 -8.386 -5.149 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.332 -10.621 -3.628 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.471 -9.235 -2.563 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.489 -10.615 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.147 -8.841 -2.946 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.706 -8.215 -2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.922 -7.920 -3.851 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.963 -10.743 -4.495 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.730 -9.901 -5.464 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.387 -11.514 -4.795 1.00 0.00 H new ATOM 347 N ILE A 20 -2.507 -7.752 -3.539 1.00 0.00 N ATOM 348 CA ILE A 20 -1.695 -6.658 -2.997 1.00 0.00 C ATOM 349 C ILE A 20 -1.353 -5.632 -4.078 1.00 0.00 C ATOM 350 O ILE A 20 -1.381 -4.433 -3.821 1.00 0.00 O ATOM 351 CB ILE A 20 -0.390 -7.159 -2.328 1.00 0.00 C ATOM 352 CG1 ILE A 20 0.397 -8.076 -3.265 1.00 0.00 C ATOM 353 CG2 ILE A 20 -0.709 -7.881 -1.027 1.00 0.00 C ATOM 354 CD1 ILE A 20 1.616 -7.423 -3.877 1.00 0.00 C ATOM 0 H ILE A 20 -2.093 -8.679 -3.436 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.305 -6.183 -2.229 1.00 0.00 H new ATOM 0 HB ILE A 20 0.231 -6.291 -2.109 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.710 -8.962 -2.713 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.262 -8.415 -4.064 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.216 -8.228 -0.567 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.218 -7.198 -0.347 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.354 -8.735 -1.234 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.122 -8.135 -4.529 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.310 -6.553 -4.458 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.297 -7.109 -3.086 1.00 0.00 H new ATOM 366 N LEU A 21 -1.051 -6.105 -5.293 1.00 0.00 N ATOM 367 CA LEU A 21 -0.728 -5.209 -6.407 1.00 0.00 C ATOM 368 C LEU A 21 -1.882 -4.235 -6.666 1.00 0.00 C ATOM 369 O LEU A 21 -1.680 -3.017 -6.747 1.00 0.00 O ATOM 370 CB LEU A 21 -0.426 -6.022 -7.670 1.00 0.00 C ATOM 371 CG LEU A 21 0.292 -5.253 -8.782 1.00 0.00 C ATOM 372 CD1 LEU A 21 1.644 -5.880 -9.080 1.00 0.00 C ATOM 373 CD2 LEU A 21 -0.563 -5.215 -10.037 1.00 0.00 C ATOM 0 H LEU A 21 -1.024 -7.097 -5.528 1.00 0.00 H new ATOM 0 HA LEU A 21 0.157 -4.632 -6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.184 -6.882 -7.392 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.364 -6.411 -8.066 1.00 0.00 H new ATOM 0 HG LEU A 21 0.456 -4.230 -8.442 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.138 -5.319 -9.873 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.261 -5.859 -8.182 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.504 -6.913 -9.399 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.038 -4.665 -10.818 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.756 -6.233 -10.377 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.509 -4.720 -9.818 1.00 0.00 H new ATOM 385 N ALA A 22 -3.095 -4.776 -6.781 1.00 0.00 N ATOM 386 CA ALA A 22 -4.280 -3.954 -7.010 1.00 0.00 C ATOM 387 C ALA A 22 -4.577 -3.080 -5.791 1.00 0.00 C ATOM 388 O ALA A 22 -4.839 -1.883 -5.922 1.00 0.00 O ATOM 389 CB ALA A 22 -5.479 -4.833 -7.345 1.00 0.00 C ATOM 0 H ALA A 22 -3.281 -5.777 -6.719 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.084 -3.298 -7.858 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.354 -4.206 -7.513 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.267 -5.409 -8.246 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.674 -5.514 -6.516 1.00 0.00 H new ATOM 395 N SER A 23 -4.520 -3.687 -4.600 1.00 0.00 N ATOM 396 CA SER A 23 -4.772 -2.967 -3.346 1.00 0.00 C ATOM 397 C SER A 23 -3.795 -1.803 -3.168 1.00 0.00 C ATOM 398 O SER A 23 -4.192 -0.713 -2.756 1.00 0.00 O ATOM 399 CB SER A 23 -4.676 -3.918 -2.149 1.00 0.00 C ATOM 400 OG SER A 23 -5.592 -3.547 -1.128 1.00 0.00 O ATOM 0 H SER A 23 -4.301 -4.676 -4.478 1.00 0.00 H new ATOM 0 HA SER A 23 -5.782 -2.561 -3.396 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.881 -4.938 -2.473 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.661 -3.908 -1.753 1.00 0.00 H new ATOM 0 HG SER A 23 -5.513 -4.170 -0.376 1.00 0.00 H new ATOM 406 N VAL A 24 -2.521 -2.032 -3.502 1.00 0.00 N ATOM 407 CA VAL A 24 -1.499 -0.991 -3.399 1.00 0.00 C ATOM 408 C VAL A 24 -1.778 0.101 -4.423 1.00 0.00 C ATOM 409 O VAL A 24 -1.717 1.289 -4.110 1.00 0.00 O ATOM 410 CB VAL A 24 -0.076 -1.562 -3.613 1.00 0.00 C ATOM 411 CG1 VAL A 24 0.915 -0.459 -3.957 1.00 0.00 C ATOM 412 CG2 VAL A 24 0.384 -2.320 -2.377 1.00 0.00 C ATOM 0 H VAL A 24 -2.175 -2.928 -3.845 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.541 -0.576 -2.392 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.116 -2.253 -4.455 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.905 -0.891 -4.101 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.600 0.040 -4.873 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.950 0.265 -3.143 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.386 -2.715 -2.544 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.398 -1.646 -1.521 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.302 -3.144 -2.179 1.00 0.00 H new ATOM 422 N THR A 25 -2.117 -0.319 -5.641 1.00 0.00 N ATOM 423 CA THR A 25 -2.446 0.615 -6.714 1.00 0.00 C ATOM 424 C THR A 25 -3.636 1.483 -6.298 1.00 0.00 C ATOM 425 O THR A 25 -3.607 2.707 -6.446 1.00 0.00 O ATOM 426 CB THR A 25 -2.763 -0.147 -8.005 1.00 0.00 C ATOM 427 OG1 THR A 25 -1.706 -1.033 -8.337 1.00 0.00 O ATOM 428 CG2 THR A 25 -2.986 0.756 -9.198 1.00 0.00 C ATOM 0 H THR A 25 -2.171 -1.302 -5.909 1.00 0.00 H new ATOM 0 HA THR A 25 -1.587 1.260 -6.900 1.00 0.00 H new ATOM 0 HB THR A 25 -3.687 -0.687 -7.798 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.909 -1.928 -7.992 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.206 0.150 -10.077 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.825 1.423 -8.998 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.088 1.347 -9.380 1.00 0.00 H new ATOM 436 N TRP A 26 -4.673 0.839 -5.749 1.00 0.00 N ATOM 437 CA TRP A 26 -5.865 1.548 -5.283 1.00 0.00 C ATOM 438 C TRP A 26 -5.513 2.470 -4.114 1.00 0.00 C ATOM 439 O TRP A 26 -5.844 3.659 -4.129 1.00 0.00 O ATOM 440 CB TRP A 26 -6.954 0.554 -4.863 1.00 0.00 C ATOM 441 CG TRP A 26 -8.343 1.083 -5.056 1.00 0.00 C ATOM 442 CD1 TRP A 26 -8.935 2.104 -4.367 1.00 0.00 C ATOM 443 CD2 TRP A 26 -9.315 0.621 -6.000 1.00 0.00 C ATOM 444 NE1 TRP A 26 -10.215 2.303 -4.826 1.00 0.00 N ATOM 445 CE2 TRP A 26 -10.471 1.405 -5.828 1.00 0.00 C ATOM 446 CE3 TRP A 26 -9.319 -0.381 -6.976 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -11.618 1.219 -6.595 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -10.460 -0.565 -7.736 1.00 0.00 C ATOM 449 CH2 TRP A 26 -11.595 0.232 -7.542 1.00 0.00 C ATOM 0 H TRP A 26 -4.708 -0.172 -5.618 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.247 2.154 -6.105 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -6.839 -0.365 -5.438 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -6.814 0.293 -3.814 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -8.466 2.672 -3.577 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -10.868 3.005 -4.477 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -8.448 -0.999 -7.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.495 1.832 -6.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -10.476 -1.336 -8.492 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -12.470 0.064 -8.152 1.00 0.00 H new ATOM 460 N LEU A 27 -4.815 1.920 -3.113 1.00 0.00 N ATOM 461 CA LEU A 27 -4.391 2.703 -1.952 1.00 0.00 C ATOM 462 C LEU A 27 -3.612 3.928 -2.422 1.00 0.00 C ATOM 463 O LEU A 27 -3.888 5.055 -2.003 1.00 0.00 O ATOM 464 CB LEU A 27 -3.527 1.852 -1.013 1.00 0.00 C ATOM 465 CG LEU A 27 -3.409 2.381 0.418 1.00 0.00 C ATOM 466 CD1 LEU A 27 -4.563 1.880 1.269 1.00 0.00 C ATOM 467 CD2 LEU A 27 -2.080 1.971 1.030 1.00 0.00 C ATOM 0 H LEU A 27 -4.534 0.940 -3.086 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.274 3.026 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.940 0.844 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.526 1.772 -1.438 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.452 3.470 0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.462 2.267 2.283 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.506 2.223 0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.551 0.790 1.293 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.014 2.356 2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.008 0.884 1.048 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.264 2.379 0.434 1.00 0.00 H new ATOM 479 N LEU A 28 -2.659 3.693 -3.329 1.00 0.00 N ATOM 480 CA LEU A 28 -1.856 4.764 -3.904 1.00 0.00 C ATOM 481 C LEU A 28 -2.770 5.807 -4.537 1.00 0.00 C ATOM 482 O LEU A 28 -2.596 7.005 -4.320 1.00 0.00 O ATOM 483 CB LEU A 28 -0.889 4.205 -4.952 1.00 0.00 C ATOM 484 CG LEU A 28 -0.121 5.257 -5.756 1.00 0.00 C ATOM 485 CD1 LEU A 28 1.360 5.190 -5.437 1.00 0.00 C ATOM 486 CD2 LEU A 28 -0.351 5.066 -7.246 1.00 0.00 C ATOM 0 H LEU A 28 -2.428 2.763 -3.679 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.272 5.232 -3.111 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.170 3.557 -4.451 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.452 3.580 -5.646 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.493 6.242 -5.475 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.892 5.944 -6.017 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.512 5.376 -4.374 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.742 4.201 -5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.203 5.824 -7.800 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.007 4.075 -7.543 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.414 5.162 -7.465 1.00 0.00 H new ATOM 498 N SER A 29 -3.763 5.340 -5.300 1.00 0.00 N ATOM 499 CA SER A 29 -4.723 6.240 -5.939 1.00 0.00 C ATOM 500 C SER A 29 -5.416 7.094 -4.881 1.00 0.00 C ATOM 501 O SER A 29 -5.455 8.323 -4.986 1.00 0.00 O ATOM 502 CB SER A 29 -5.760 5.452 -6.745 1.00 0.00 C ATOM 503 OG SER A 29 -6.315 6.250 -7.779 1.00 0.00 O ATOM 0 H SER A 29 -3.921 4.350 -5.488 1.00 0.00 H new ATOM 0 HA SER A 29 -4.182 6.890 -6.627 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.294 4.566 -7.175 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.553 5.105 -6.083 1.00 0.00 H new ATOM 0 HG SER A 29 -6.973 5.724 -8.280 1.00 0.00 H new ATOM 509 N SER A 30 -5.931 6.437 -3.835 1.00 0.00 N ATOM 510 CA SER A 30 -6.586 7.149 -2.735 1.00 0.00 C ATOM 511 C SER A 30 -5.617 8.168 -2.139 1.00 0.00 C ATOM 512 O SER A 30 -5.980 9.320 -1.891 1.00 0.00 O ATOM 513 CB SER A 30 -7.060 6.171 -1.656 1.00 0.00 C ATOM 514 OG SER A 30 -8.444 6.341 -1.393 1.00 0.00 O ATOM 0 H SER A 30 -5.907 5.423 -3.729 1.00 0.00 H new ATOM 0 HA SER A 30 -7.462 7.668 -3.125 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.870 5.147 -1.978 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.490 6.328 -0.741 1.00 0.00 H new ATOM 0 HG SER A 30 -8.726 5.706 -0.702 1.00 0.00 H new ATOM 520 N PHE A 31 -4.363 7.740 -1.949 1.00 0.00 N ATOM 521 CA PHE A 31 -3.318 8.618 -1.426 1.00 0.00 C ATOM 522 C PHE A 31 -3.173 9.837 -2.333 1.00 0.00 C ATOM 523 O PHE A 31 -3.191 10.976 -1.863 1.00 0.00 O ATOM 524 CB PHE A 31 -1.986 7.865 -1.329 1.00 0.00 C ATOM 525 CG PHE A 31 -1.716 7.290 0.032 1.00 0.00 C ATOM 526 CD1 PHE A 31 -1.512 8.122 1.121 1.00 0.00 C ATOM 527 CD2 PHE A 31 -1.664 5.919 0.220 1.00 0.00 C ATOM 528 CE1 PHE A 31 -1.261 7.596 2.373 1.00 0.00 C ATOM 529 CE2 PHE A 31 -1.414 5.387 1.471 1.00 0.00 C ATOM 530 CZ PHE A 31 -1.212 6.226 2.549 1.00 0.00 C ATOM 0 H PHE A 31 -4.051 6.790 -2.151 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.598 8.948 -0.426 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.980 7.058 -2.062 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.175 8.543 -1.595 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.550 9.193 0.989 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.820 5.258 -0.620 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.103 8.255 3.214 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.377 4.316 1.605 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.016 5.813 3.527 1.00 0.00 H new ATOM 540 N VAL A 32 -3.064 9.587 -3.643 1.00 0.00 N ATOM 541 CA VAL A 32 -2.956 10.663 -4.630 1.00 0.00 C ATOM 542 C VAL A 32 -4.090 11.670 -4.429 1.00 0.00 C ATOM 543 O VAL A 32 -3.870 12.881 -4.467 1.00 0.00 O ATOM 544 CB VAL A 32 -3.003 10.119 -6.075 1.00 0.00 C ATOM 545 CG1 VAL A 32 -3.033 11.256 -7.085 1.00 0.00 C ATOM 546 CG2 VAL A 32 -1.818 9.201 -6.341 1.00 0.00 C ATOM 0 H VAL A 32 -3.048 8.649 -4.042 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.993 11.152 -4.482 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.921 9.541 -6.187 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.066 10.845 -8.094 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.917 11.871 -6.914 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.138 11.868 -6.971 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.869 8.828 -7.364 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.890 9.756 -6.203 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.845 8.361 -5.647 1.00 0.00 H new ATOM 556 N ALA A 33 -5.299 11.156 -4.187 1.00 0.00 N ATOM 557 CA ALA A 33 -6.459 12.007 -3.944 1.00 0.00 C ATOM 558 C ALA A 33 -6.278 12.787 -2.638 1.00 0.00 C ATOM 559 O ALA A 33 -6.453 14.009 -2.605 1.00 0.00 O ATOM 560 CB ALA A 33 -7.734 11.172 -3.903 1.00 0.00 C ATOM 0 H ALA A 33 -5.496 10.156 -4.155 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.547 12.721 -4.763 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.589 11.823 -3.721 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.864 10.660 -4.856 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.661 10.436 -3.102 1.00 0.00 H new ATOM 566 N TRP A 34 -5.909 12.070 -1.573 1.00 0.00 N ATOM 567 CA TRP A 34 -5.676 12.679 -0.258 1.00 0.00 C ATOM 568 C TRP A 34 -4.529 13.697 -0.311 1.00 0.00 C ATOM 569 O TRP A 34 -4.626 14.785 0.262 1.00 0.00 O ATOM 570 CB TRP A 34 -5.340 11.592 0.773 1.00 0.00 C ATOM 571 CG TRP A 34 -6.515 11.100 1.565 1.00 0.00 C ATOM 572 CD1 TRP A 34 -7.432 11.856 2.241 1.00 0.00 C ATOM 573 CD2 TRP A 34 -6.886 9.733 1.779 1.00 0.00 C ATOM 574 NE1 TRP A 34 -8.352 11.039 2.860 1.00 0.00 N ATOM 575 CE2 TRP A 34 -8.037 9.733 2.589 1.00 0.00 C ATOM 576 CE3 TRP A 34 -6.357 8.508 1.361 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -8.667 8.558 2.989 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -6.983 7.341 1.760 1.00 0.00 C ATOM 579 CH2 TRP A 34 -8.127 7.373 2.567 1.00 0.00 C ATOM 0 H TRP A 34 -5.764 11.061 -1.595 1.00 0.00 H new ATOM 0 HA TRP A 34 -6.589 13.198 0.035 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -4.887 10.746 0.256 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.591 11.982 1.462 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.435 12.935 2.283 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -9.139 11.354 3.427 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.476 8.474 0.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -9.550 8.580 3.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.583 6.389 1.444 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -8.593 6.444 2.862 1.00 0.00 H new ATOM 850 N ILE A 160 5.306 11.718 -7.512 1.00 0.00 N ATOM 851 CA ILE A 160 4.974 10.379 -8.001 1.00 0.00 C ATOM 852 C ILE A 160 5.957 9.335 -7.471 1.00 0.00 C ATOM 853 O ILE A 160 5.545 8.305 -6.934 1.00 0.00 O ATOM 854 CB ILE A 160 4.953 10.327 -9.547 1.00 0.00 C ATOM 855 CG1 ILE A 160 3.901 11.291 -10.102 1.00 0.00 C ATOM 856 CG2 ILE A 160 4.678 8.909 -10.032 1.00 0.00 C ATOM 857 CD1 ILE A 160 4.345 12.015 -11.353 1.00 0.00 C ATOM 0 HA ILE A 160 3.976 10.148 -7.630 1.00 0.00 H new ATOM 0 HB ILE A 160 5.933 10.634 -9.913 1.00 0.00 H new ATOM 0 HG12 ILE A 160 2.989 10.735 -10.318 1.00 0.00 H new ATOM 0 HG13 ILE A 160 3.653 12.025 -9.336 1.00 0.00 H new ATOM 0 HG21 ILE A 160 4.667 8.893 -11.122 1.00 0.00 H new ATOM 0 HG22 ILE A 160 5.459 8.242 -9.667 1.00 0.00 H new ATOM 0 HG23 ILE A 160 3.711 8.576 -9.655 1.00 0.00 H new ATOM 0 HD11 ILE A 160 3.550 12.680 -11.690 1.00 0.00 H new ATOM 0 HD12 ILE A 160 5.240 12.599 -11.137 1.00 0.00 H new ATOM 0 HD13 ILE A 160 4.565 11.288 -12.135 1.00 0.00 H new ATOM 869 N VAL A 161 7.255 9.606 -7.620 1.00 0.00 N ATOM 870 CA VAL A 161 8.290 8.683 -7.152 1.00 0.00 C ATOM 871 C VAL A 161 8.154 8.415 -5.653 1.00 0.00 C ATOM 872 O VAL A 161 8.113 7.260 -5.226 1.00 0.00 O ATOM 873 CB VAL A 161 9.707 9.223 -7.448 1.00 0.00 C ATOM 874 CG1 VAL A 161 10.772 8.258 -6.945 1.00 0.00 C ATOM 875 CG2 VAL A 161 9.885 9.482 -8.937 1.00 0.00 C ATOM 0 H VAL A 161 7.613 10.454 -8.059 1.00 0.00 H new ATOM 0 HA VAL A 161 8.150 7.749 -7.696 1.00 0.00 H new ATOM 0 HB VAL A 161 9.824 10.168 -6.917 1.00 0.00 H new ATOM 0 HG11 VAL A 161 11.761 8.660 -7.165 1.00 0.00 H new ATOM 0 HG12 VAL A 161 10.665 8.127 -5.868 1.00 0.00 H new ATOM 0 HG13 VAL A 161 10.654 7.295 -7.441 1.00 0.00 H new ATOM 0 HG21 VAL A 161 10.890 9.862 -9.123 1.00 0.00 H new ATOM 0 HG22 VAL A 161 9.741 8.553 -9.488 1.00 0.00 H new ATOM 0 HG23 VAL A 161 9.152 10.218 -9.269 1.00 0.00 H new ATOM 885 N ALA A 162 8.061 9.485 -4.862 1.00 0.00 N ATOM 886 CA ALA A 162 7.911 9.359 -3.412 1.00 0.00 C ATOM 887 C ALA A 162 6.564 8.726 -3.061 1.00 0.00 C ATOM 888 O ALA A 162 6.502 7.757 -2.297 1.00 0.00 O ATOM 889 CB ALA A 162 8.057 10.722 -2.743 1.00 0.00 C ATOM 0 H ALA A 162 8.087 10.447 -5.201 1.00 0.00 H new ATOM 0 HA ALA A 162 8.700 8.705 -3.039 1.00 0.00 H new ATOM 0 HB1 ALA A 162 7.943 10.612 -1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 162 9.043 11.132 -2.964 1.00 0.00 H new ATOM 0 HB3 ALA A 162 7.290 11.397 -3.122 1.00 0.00 H new ATOM 895 N GLY A 163 5.490 9.270 -3.643 1.00 0.00 N ATOM 896 CA GLY A 163 4.153 8.745 -3.406 1.00 0.00 C ATOM 897 C GLY A 163 4.063 7.261 -3.693 1.00 0.00 C ATOM 898 O GLY A 163 3.518 6.508 -2.893 1.00 0.00 O ATOM 0 H GLY A 163 5.526 10.068 -4.277 1.00 0.00 H new ATOM 0 HA2 GLY A 163 3.870 8.931 -2.370 1.00 0.00 H new ATOM 0 HA3 GLY A 163 3.438 9.279 -4.033 1.00 0.00 H new ATOM 902 N GLN A 164 4.613 6.841 -4.833 1.00 0.00 N ATOM 903 CA GLN A 164 4.612 5.430 -5.220 1.00 0.00 C ATOM 904 C GLN A 164 5.560 4.617 -4.333 1.00 0.00 C ATOM 905 O GLN A 164 5.251 3.487 -3.953 1.00 0.00 O ATOM 906 CB GLN A 164 5.004 5.274 -6.693 1.00 0.00 C ATOM 907 CG GLN A 164 4.280 4.135 -7.398 1.00 0.00 C ATOM 908 CD GLN A 164 5.083 3.548 -8.542 1.00 0.00 C ATOM 909 OE1 GLN A 164 4.985 3.999 -9.679 1.00 0.00 O ATOM 910 NE2 GLN A 164 5.884 2.536 -8.250 1.00 0.00 N ATOM 0 H GLN A 164 5.066 7.460 -5.506 1.00 0.00 H new ATOM 0 HA GLN A 164 3.601 5.047 -5.084 1.00 0.00 H new ATOM 0 HB2 GLN A 164 4.794 6.206 -7.217 1.00 0.00 H new ATOM 0 HB3 GLN A 164 6.079 5.106 -6.759 1.00 0.00 H new ATOM 0 HG2 GLN A 164 4.057 3.350 -6.676 1.00 0.00 H new ATOM 0 HG3 GLN A 164 3.325 4.498 -7.779 1.00 0.00 H new ATOM 0 HE21 GLN A 164 5.939 2.189 -7.293 1.00 0.00 H new ATOM 0 HE22 GLN A 164 6.447 2.103 -8.982 1.00 0.00 H new ATOM 919 N LEU A 165 6.718 5.199 -4.012 1.00 0.00 N ATOM 920 CA LEU A 165 7.713 4.531 -3.174 1.00 0.00 C ATOM 921 C LEU A 165 7.139 4.154 -1.809 1.00 0.00 C ATOM 922 O LEU A 165 7.355 3.044 -1.339 1.00 0.00 O ATOM 923 CB LEU A 165 8.950 5.418 -2.989 1.00 0.00 C ATOM 924 CG LEU A 165 10.241 4.864 -3.597 1.00 0.00 C ATOM 925 CD1 LEU A 165 11.179 5.996 -3.979 1.00 0.00 C ATOM 926 CD2 LEU A 165 10.920 3.915 -2.623 1.00 0.00 C ATOM 0 H LEU A 165 6.989 6.133 -4.321 1.00 0.00 H new ATOM 0 HA LEU A 165 8.003 3.614 -3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 165 8.748 6.394 -3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 165 9.108 5.577 -1.922 1.00 0.00 H new ATOM 0 HG LEU A 165 9.987 4.309 -4.500 1.00 0.00 H new ATOM 0 HD11 LEU A 165 12.091 5.583 -4.409 1.00 0.00 H new ATOM 0 HD12 LEU A 165 10.692 6.641 -4.711 1.00 0.00 H new ATOM 0 HD13 LEU A 165 11.428 6.578 -3.091 1.00 0.00 H new ATOM 0 HD21 LEU A 165 11.836 3.529 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 165 11.161 4.448 -1.704 1.00 0.00 H new ATOM 0 HD23 LEU A 165 10.250 3.086 -2.396 1.00 0.00 H new ATOM 938 N ILE A 166 6.413 5.079 -1.177 1.00 0.00 N ATOM 939 CA ILE A 166 5.819 4.828 0.143 1.00 0.00 C ATOM 940 C ILE A 166 5.146 3.446 0.213 1.00 0.00 C ATOM 941 O ILE A 166 5.598 2.571 0.959 1.00 0.00 O ATOM 942 CB ILE A 166 4.803 5.931 0.531 1.00 0.00 C ATOM 943 CG1 ILE A 166 5.529 7.250 0.813 1.00 0.00 C ATOM 944 CG2 ILE A 166 3.978 5.510 1.741 1.00 0.00 C ATOM 945 CD1 ILE A 166 6.467 7.192 2.001 1.00 0.00 C ATOM 0 H ILE A 166 6.221 6.007 -1.555 1.00 0.00 H new ATOM 0 HA ILE A 166 6.639 4.846 0.860 1.00 0.00 H new ATOM 0 HB ILE A 166 4.124 6.078 -0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 166 6.097 7.537 -0.072 1.00 0.00 H new ATOM 0 HG13 ILE A 166 4.789 8.031 0.985 1.00 0.00 H new ATOM 0 HG21 ILE A 166 3.272 6.301 1.993 1.00 0.00 H new ATOM 0 HG22 ILE A 166 3.431 4.596 1.508 1.00 0.00 H new ATOM 0 HG23 ILE A 166 4.640 5.331 2.588 1.00 0.00 H new ATOM 0 HD11 ILE A 166 6.943 8.163 2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 166 5.903 6.936 2.898 1.00 0.00 H new ATOM 0 HD13 ILE A 166 7.231 6.435 1.825 1.00 0.00 H new ATOM 957 N PRO A 167 4.069 3.214 -0.574 1.00 0.00 N ATOM 958 CA PRO A 167 3.375 1.922 -0.587 1.00 0.00 C ATOM 959 C PRO A 167 4.288 0.789 -1.051 1.00 0.00 C ATOM 960 O PRO A 167 4.137 -0.351 -0.616 1.00 0.00 O ATOM 961 CB PRO A 167 2.219 2.131 -1.574 1.00 0.00 C ATOM 962 CG PRO A 167 2.629 3.294 -2.407 1.00 0.00 C ATOM 963 CD PRO A 167 3.463 4.169 -1.515 1.00 0.00 C ATOM 0 HA PRO A 167 3.038 1.630 0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.058 1.244 -2.187 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.284 2.331 -1.050 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.199 2.969 -3.278 1.00 0.00 H new ATOM 0 HG3 PRO A 167 1.758 3.834 -2.779 1.00 0.00 H new ATOM 0 HD2 PRO A 167 4.220 4.713 -2.079 1.00 0.00 H new ATOM 0 HD3 PRO A 167 2.855 4.912 -0.998 1.00 0.00 H new ATOM 971 N TRP A 168 5.252 1.112 -1.920 1.00 0.00 N ATOM 972 CA TRP A 168 6.200 0.116 -2.420 1.00 0.00 C ATOM 973 C TRP A 168 7.069 -0.427 -1.281 1.00 0.00 C ATOM 974 O TRP A 168 7.240 -1.640 -1.141 1.00 0.00 O ATOM 975 CB TRP A 168 7.085 0.722 -3.514 1.00 0.00 C ATOM 976 CG TRP A 168 7.881 -0.301 -4.267 1.00 0.00 C ATOM 977 CD1 TRP A 168 7.440 -1.097 -5.283 1.00 0.00 C ATOM 978 CD2 TRP A 168 9.256 -0.643 -4.056 1.00 0.00 C ATOM 979 NE1 TRP A 168 8.457 -1.913 -5.720 1.00 0.00 N ATOM 980 CE2 TRP A 168 9.582 -1.652 -4.982 1.00 0.00 C ATOM 981 CE3 TRP A 168 10.243 -0.193 -3.175 1.00 0.00 C ATOM 982 CZ2 TRP A 168 10.851 -2.218 -5.051 1.00 0.00 C ATOM 983 CZ3 TRP A 168 11.505 -0.756 -3.244 1.00 0.00 C ATOM 984 CH2 TRP A 168 11.800 -1.758 -4.176 1.00 0.00 C ATOM 0 H TRP A 168 5.394 2.052 -2.289 1.00 0.00 H new ATOM 0 HA TRP A 168 5.631 -0.711 -2.845 1.00 0.00 H new ATOM 0 HB2 TRP A 168 6.458 1.273 -4.215 1.00 0.00 H new ATOM 0 HB3 TRP A 168 7.767 1.443 -3.062 1.00 0.00 H new ATOM 0 HD1 TRP A 168 6.438 -1.088 -5.686 1.00 0.00 H new ATOM 0 HE1 TRP A 168 8.386 -2.600 -6.471 1.00 0.00 H new ATOM 0 HE3 TRP A 168 10.025 0.580 -2.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 11.080 -2.992 -5.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 12.275 -0.417 -2.567 1.00 0.00 H new ATOM 0 HH2 TRP A 168 12.795 -2.177 -4.206 1.00 0.00 H new ATOM 995 N LEU A 169 7.602 0.482 -0.464 1.00 0.00 N ATOM 996 CA LEU A 169 8.444 0.115 0.674 1.00 0.00 C ATOM 997 C LEU A 169 7.693 -0.811 1.630 1.00 0.00 C ATOM 998 O LEU A 169 8.268 -1.759 2.155 1.00 0.00 O ATOM 999 CB LEU A 169 8.921 1.370 1.417 1.00 0.00 C ATOM 1000 CG LEU A 169 10.413 1.394 1.761 1.00 0.00 C ATOM 1001 CD1 LEU A 169 10.779 0.216 2.649 1.00 0.00 C ATOM 1002 CD2 LEU A 169 11.256 1.385 0.496 1.00 0.00 C ATOM 0 H LEU A 169 7.463 1.487 -0.571 1.00 0.00 H new ATOM 0 HA LEU A 169 9.315 -0.418 0.292 1.00 0.00 H new ATOM 0 HB2 LEU A 169 8.691 2.244 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 169 8.350 1.466 2.340 1.00 0.00 H new ATOM 0 HG LEU A 169 10.620 2.314 2.307 1.00 0.00 H new ATOM 0 HD11 LEU A 169 11.843 0.252 2.881 1.00 0.00 H new ATOM 0 HD12 LEU A 169 10.204 0.265 3.574 1.00 0.00 H new ATOM 0 HD13 LEU A 169 10.553 -0.715 2.130 1.00 0.00 H new ATOM 0 HD21 LEU A 169 12.313 1.402 0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 169 11.041 0.483 -0.078 1.00 0.00 H new ATOM 0 HD23 LEU A 169 11.019 2.263 -0.105 1.00 0.00 H new ATOM 1014 N VAL A 170 6.405 -0.535 1.840 1.00 0.00 N ATOM 1015 CA VAL A 170 5.576 -1.362 2.722 1.00 0.00 C ATOM 1016 C VAL A 170 5.147 -2.652 2.011 1.00 0.00 C ATOM 1017 O VAL A 170 5.077 -3.722 2.621 1.00 0.00 O ATOM 1018 CB VAL A 170 4.318 -0.603 3.204 1.00 0.00 C ATOM 1019 CG1 VAL A 170 3.647 -1.348 4.348 1.00 0.00 C ATOM 1020 CG2 VAL A 170 4.669 0.817 3.629 1.00 0.00 C ATOM 0 H VAL A 170 5.914 0.251 1.414 1.00 0.00 H new ATOM 0 HA VAL A 170 6.185 -1.609 3.592 1.00 0.00 H new ATOM 0 HB VAL A 170 3.619 -0.547 2.370 1.00 0.00 H new ATOM 0 HG11 VAL A 170 2.764 -0.797 4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 170 3.352 -2.342 4.011 1.00 0.00 H new ATOM 0 HG13 VAL A 170 4.344 -1.439 5.181 1.00 0.00 H new ATOM 0 HG21 VAL A 170 3.767 1.330 3.964 1.00 0.00 H new ATOM 0 HG22 VAL A 170 5.392 0.785 4.444 1.00 0.00 H new ATOM 0 HG23 VAL A 170 5.099 1.354 2.784 1.00 0.00 H new ATOM 1030 N ALA A 171 4.864 -2.542 0.713 1.00 0.00 N ATOM 1031 CA ALA A 171 4.447 -3.687 -0.091 1.00 0.00 C ATOM 1032 C ALA A 171 5.566 -4.726 -0.214 1.00 0.00 C ATOM 1033 O ALA A 171 5.326 -5.918 -0.028 1.00 0.00 O ATOM 1034 CB ALA A 171 3.993 -3.217 -1.469 1.00 0.00 C ATOM 0 H ALA A 171 4.917 -1.665 0.195 1.00 0.00 H new ATOM 0 HA ALA A 171 3.610 -4.170 0.414 1.00 0.00 H new ATOM 0 HB1 ALA A 171 3.683 -4.077 -2.063 1.00 0.00 H new ATOM 0 HB2 ALA A 171 3.154 -2.530 -1.361 1.00 0.00 H new ATOM 0 HB3 ALA A 171 4.817 -2.708 -1.969 1.00 0.00 H new ATOM 1040 N LEU A 172 6.785 -4.265 -0.527 1.00 0.00 N ATOM 1041 CA LEU A 172 7.941 -5.157 -0.675 1.00 0.00 C ATOM 1042 C LEU A 172 7.960 -6.233 0.418 1.00 0.00 C ATOM 1043 O LEU A 172 7.896 -7.429 0.112 1.00 0.00 O ATOM 1044 CB LEU A 172 9.249 -4.355 -0.667 1.00 0.00 C ATOM 1045 CG LEU A 172 10.469 -5.094 -1.222 1.00 0.00 C ATOM 1046 CD1 LEU A 172 11.494 -4.107 -1.754 1.00 0.00 C ATOM 1047 CD2 LEU A 172 11.091 -5.979 -0.154 1.00 0.00 C ATOM 0 H LEU A 172 6.995 -3.279 -0.682 1.00 0.00 H new ATOM 0 HA LEU A 172 7.850 -5.661 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 172 9.101 -3.444 -1.246 1.00 0.00 H new ATOM 0 HB3 LEU A 172 9.464 -4.050 0.357 1.00 0.00 H new ATOM 0 HG LEU A 172 10.139 -5.728 -2.045 1.00 0.00 H new ATOM 0 HD11 LEU A 172 12.354 -4.651 -2.144 1.00 0.00 H new ATOM 0 HD12 LEU A 172 11.048 -3.513 -2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 172 11.817 -3.448 -0.948 1.00 0.00 H new ATOM 0 HD21 LEU A 172 11.957 -6.496 -0.568 1.00 0.00 H new ATOM 0 HD22 LEU A 172 11.405 -5.365 0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 172 10.358 -6.712 0.183 1.00 0.00 H new ATOM 1059 N PRO A 173 8.025 -5.836 1.711 1.00 0.00 N ATOM 1060 CA PRO A 173 8.023 -6.794 2.814 1.00 0.00 C ATOM 1061 C PRO A 173 6.765 -7.658 2.790 1.00 0.00 C ATOM 1062 O PRO A 173 6.849 -8.871 2.952 1.00 0.00 O ATOM 1063 CB PRO A 173 8.081 -5.928 4.079 1.00 0.00 C ATOM 1064 CG PRO A 173 7.698 -4.557 3.641 1.00 0.00 C ATOM 1065 CD PRO A 173 8.084 -4.447 2.192 1.00 0.00 C ATOM 0 HA PRO A 173 8.859 -7.491 2.757 1.00 0.00 H new ATOM 0 HB2 PRO A 173 7.398 -6.301 4.842 1.00 0.00 H new ATOM 0 HB3 PRO A 173 9.080 -5.936 4.515 1.00 0.00 H new ATOM 0 HG2 PRO A 173 6.628 -4.393 3.771 1.00 0.00 H new ATOM 0 HG3 PRO A 173 8.211 -3.802 4.237 1.00 0.00 H new ATOM 0 HD2 PRO A 173 7.398 -3.803 1.642 1.00 0.00 H new ATOM 0 HD3 PRO A 173 9.082 -4.024 2.074 1.00 0.00 H new ATOM 1073 N ILE A 174 5.601 -7.036 2.549 1.00 0.00 N ATOM 1074 CA ILE A 174 4.341 -7.786 2.461 1.00 0.00 C ATOM 1075 C ILE A 174 4.487 -8.951 1.475 1.00 0.00 C ATOM 1076 O ILE A 174 4.172 -10.098 1.796 1.00 0.00 O ATOM 1077 CB ILE A 174 3.156 -6.887 2.032 1.00 0.00 C ATOM 1078 CG1 ILE A 174 2.900 -5.803 3.082 1.00 0.00 C ATOM 1079 CG2 ILE A 174 1.899 -7.722 1.819 1.00 0.00 C ATOM 1080 CD1 ILE A 174 1.893 -4.760 2.644 1.00 0.00 C ATOM 0 H ILE A 174 5.507 -6.029 2.413 1.00 0.00 H new ATOM 0 HA ILE A 174 4.124 -8.170 3.458 1.00 0.00 H new ATOM 0 HB ILE A 174 3.415 -6.406 1.089 1.00 0.00 H new ATOM 0 HG12 ILE A 174 2.547 -6.274 3.999 1.00 0.00 H new ATOM 0 HG13 ILE A 174 3.842 -5.309 3.319 1.00 0.00 H new ATOM 0 HG21 ILE A 174 1.077 -7.072 1.518 1.00 0.00 H new ATOM 0 HG22 ILE A 174 2.081 -8.462 1.039 1.00 0.00 H new ATOM 0 HG23 ILE A 174 1.638 -8.230 2.747 1.00 0.00 H new ATOM 0 HD11 ILE A 174 1.762 -4.025 3.438 1.00 0.00 H new ATOM 0 HD12 ILE A 174 2.253 -4.262 1.744 1.00 0.00 H new ATOM 0 HD13 ILE A 174 0.938 -5.242 2.435 1.00 0.00 H new ATOM 1092 N MET A 175 4.990 -8.641 0.275 1.00 0.00 N ATOM 1093 CA MET A 175 5.208 -9.650 -0.764 1.00 0.00 C ATOM 1094 C MET A 175 6.192 -10.705 -0.271 1.00 0.00 C ATOM 1095 O MET A 175 5.929 -11.911 -0.358 1.00 0.00 O ATOM 1096 CB MET A 175 5.738 -8.995 -2.043 1.00 0.00 C ATOM 1097 CG MET A 175 4.650 -8.418 -2.932 1.00 0.00 C ATOM 1098 SD MET A 175 5.037 -6.754 -3.512 1.00 0.00 S ATOM 1099 CE MET A 175 6.633 -7.022 -4.279 1.00 0.00 C ATOM 0 H MET A 175 5.254 -7.695 -0.000 1.00 0.00 H new ATOM 0 HA MET A 175 4.255 -10.130 -0.988 1.00 0.00 H new ATOM 0 HB2 MET A 175 6.433 -8.200 -1.772 1.00 0.00 H new ATOM 0 HB3 MET A 175 6.304 -9.733 -2.610 1.00 0.00 H new ATOM 0 HG2 MET A 175 4.502 -9.073 -3.791 1.00 0.00 H new ATOM 0 HG3 MET A 175 3.709 -8.397 -2.382 1.00 0.00 H new ATOM 0 HE1 MET A 175 6.819 -6.240 -5.015 1.00 0.00 H new ATOM 0 HE2 MET A 175 7.412 -6.996 -3.517 1.00 0.00 H new ATOM 0 HE3 MET A 175 6.641 -7.994 -4.772 1.00 0.00 H new ATOM 1109 N LEU A 176 7.317 -10.238 0.279 1.00 0.00 N ATOM 1110 CA LEU A 176 8.328 -11.135 0.828 1.00 0.00 C ATOM 1111 C LEU A 176 7.673 -12.075 1.836 1.00 0.00 C ATOM 1112 O LEU A 176 7.934 -13.275 1.841 1.00 0.00 O ATOM 1113 CB LEU A 176 9.451 -10.332 1.493 1.00 0.00 C ATOM 1114 CG LEU A 176 10.712 -11.131 1.827 1.00 0.00 C ATOM 1115 CD1 LEU A 176 11.541 -11.369 0.576 1.00 0.00 C ATOM 1116 CD2 LEU A 176 11.536 -10.405 2.878 1.00 0.00 C ATOM 0 H LEU A 176 7.546 -9.247 0.354 1.00 0.00 H new ATOM 0 HA LEU A 176 8.766 -11.723 0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.726 -9.508 0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 176 9.065 -9.891 2.412 1.00 0.00 H new ATOM 0 HG LEU A 176 10.410 -12.098 2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 176 12.434 -11.939 0.834 1.00 0.00 H new ATOM 0 HD12 LEU A 176 10.951 -11.928 -0.150 1.00 0.00 H new ATOM 0 HD13 LEU A 176 11.834 -10.411 0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 176 12.430 -10.986 3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 176 11.827 -9.425 2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 176 10.943 -10.282 3.784 1.00 0.00 H new ATOM 1128 N ILE A 177 6.783 -11.512 2.658 1.00 0.00 N ATOM 1129 CA ILE A 177 6.040 -12.277 3.650 1.00 0.00 C ATOM 1130 C ILE A 177 5.190 -13.338 2.955 1.00 0.00 C ATOM 1131 O ILE A 177 5.131 -14.481 3.398 1.00 0.00 O ATOM 1132 CB ILE A 177 5.135 -11.357 4.506 1.00 0.00 C ATOM 1133 CG1 ILE A 177 5.965 -10.637 5.571 1.00 0.00 C ATOM 1134 CG2 ILE A 177 4.004 -12.143 5.157 1.00 0.00 C ATOM 1135 CD1 ILE A 177 5.476 -9.237 5.873 1.00 0.00 C ATOM 0 H ILE A 177 6.561 -10.516 2.651 1.00 0.00 H new ATOM 0 HA ILE A 177 6.758 -12.760 4.314 1.00 0.00 H new ATOM 0 HB ILE A 177 4.689 -10.615 3.844 1.00 0.00 H new ATOM 0 HG12 ILE A 177 5.951 -11.224 6.489 1.00 0.00 H new ATOM 0 HG13 ILE A 177 7.002 -10.587 5.240 1.00 0.00 H new ATOM 0 HG21 ILE A 177 3.387 -11.469 5.751 1.00 0.00 H new ATOM 0 HG22 ILE A 177 3.392 -12.608 4.384 1.00 0.00 H new ATOM 0 HG23 ILE A 177 4.422 -12.915 5.803 1.00 0.00 H new ATOM 0 HD11 ILE A 177 6.111 -8.787 6.636 1.00 0.00 H new ATOM 0 HD12 ILE A 177 5.516 -8.634 4.966 1.00 0.00 H new ATOM 0 HD13 ILE A 177 4.449 -9.281 6.235 1.00 0.00 H new ATOM 1147 N ILE A 178 4.552 -12.953 1.848 1.00 0.00 N ATOM 1148 CA ILE A 178 3.724 -13.877 1.073 1.00 0.00 C ATOM 1149 C ILE A 178 4.541 -15.104 0.652 1.00 0.00 C ATOM 1150 O ILE A 178 4.115 -16.244 0.846 1.00 0.00 O ATOM 1151 CB ILE A 178 3.138 -13.194 -0.189 1.00 0.00 C ATOM 1152 CG1 ILE A 178 2.230 -12.024 0.206 1.00 0.00 C ATOM 1153 CG2 ILE A 178 2.371 -14.199 -1.038 1.00 0.00 C ATOM 1154 CD1 ILE A 178 1.840 -11.134 -0.956 1.00 0.00 C ATOM 0 H ILE A 178 4.593 -12.007 1.469 1.00 0.00 H new ATOM 0 HA ILE A 178 2.899 -14.188 1.713 1.00 0.00 H new ATOM 0 HB ILE A 178 3.966 -12.805 -0.782 1.00 0.00 H new ATOM 0 HG12 ILE A 178 1.326 -12.418 0.669 1.00 0.00 H new ATOM 0 HG13 ILE A 178 2.737 -11.421 0.959 1.00 0.00 H new ATOM 0 HG21 ILE A 178 1.968 -13.699 -1.919 1.00 0.00 H new ATOM 0 HG22 ILE A 178 3.042 -14.999 -1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 178 1.553 -14.620 -0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 178 1.198 -10.329 -0.598 1.00 0.00 H new ATOM 0 HD12 ILE A 178 2.737 -10.709 -1.406 1.00 0.00 H new ATOM 0 HD13 ILE A 178 1.304 -11.722 -1.701 1.00 0.00 H new ATOM 1166 N MET A 179 5.722 -14.860 0.083 1.00 0.00 N ATOM 1167 CA MET A 179 6.603 -15.946 -0.354 1.00 0.00 C ATOM 1168 C MET A 179 7.209 -16.700 0.839 1.00 0.00 C ATOM 1169 O MET A 179 7.258 -17.933 0.843 1.00 0.00 O ATOM 1170 CB MET A 179 7.718 -15.399 -1.251 1.00 0.00 C ATOM 1171 CG MET A 179 8.411 -16.470 -2.080 1.00 0.00 C ATOM 1172 SD MET A 179 9.013 -15.845 -3.660 1.00 0.00 S ATOM 1173 CE MET A 179 10.780 -16.064 -3.459 1.00 0.00 C ATOM 0 H MET A 179 6.091 -13.924 -0.086 1.00 0.00 H new ATOM 0 HA MET A 179 5.998 -16.652 -0.923 1.00 0.00 H new ATOM 0 HB2 MET A 179 7.299 -14.647 -1.920 1.00 0.00 H new ATOM 0 HB3 MET A 179 8.459 -14.896 -0.630 1.00 0.00 H new ATOM 0 HG2 MET A 179 9.248 -16.878 -1.513 1.00 0.00 H new ATOM 0 HG3 MET A 179 7.717 -17.291 -2.259 1.00 0.00 H new ATOM 0 HE1 MET A 179 11.294 -15.722 -4.357 1.00 0.00 H new ATOM 0 HE2 MET A 179 11.123 -15.485 -2.602 1.00 0.00 H new ATOM 0 HE3 MET A 179 11.000 -17.119 -3.295 1.00 0.00 H new ATOM 1183 N MET A 180 7.672 -15.954 1.845 1.00 0.00 N ATOM 1184 CA MET A 180 8.283 -16.548 3.039 1.00 0.00 C ATOM 1185 C MET A 180 7.287 -17.426 3.802 1.00 0.00 C ATOM 1186 O MET A 180 7.588 -18.581 4.114 1.00 0.00 O ATOM 1187 CB MET A 180 8.834 -15.450 3.952 1.00 0.00 C ATOM 1188 CG MET A 180 10.067 -14.755 3.394 1.00 0.00 C ATOM 1189 SD MET A 180 11.491 -14.870 4.494 1.00 0.00 S ATOM 1190 CE MET A 180 11.671 -16.647 4.638 1.00 0.00 C ATOM 0 H MET A 180 7.636 -14.935 1.857 1.00 0.00 H new ATOM 0 HA MET A 180 9.104 -17.186 2.713 1.00 0.00 H new ATOM 0 HB2 MET A 180 8.055 -14.707 4.124 1.00 0.00 H new ATOM 0 HB3 MET A 180 9.079 -15.884 4.921 1.00 0.00 H new ATOM 0 HG2 MET A 180 10.322 -15.195 2.430 1.00 0.00 H new ATOM 0 HG3 MET A 180 9.836 -13.705 3.214 1.00 0.00 H new ATOM 0 HE1 MET A 180 12.718 -16.893 4.817 1.00 0.00 H new ATOM 0 HE2 MET A 180 11.066 -17.008 5.469 1.00 0.00 H new ATOM 0 HE3 MET A 180 11.340 -17.122 3.715 1.00 0.00 H new ATOM 1200 N VAL A 181 6.096 -16.887 4.082 1.00 0.00 N ATOM 1201 CA VAL A 181 5.056 -17.642 4.785 1.00 0.00 C ATOM 1202 C VAL A 181 4.768 -18.949 4.048 1.00 0.00 C ATOM 1203 O VAL A 181 4.601 -20.000 4.668 1.00 0.00 O ATOM 1204 CB VAL A 181 3.747 -16.828 4.946 1.00 0.00 C ATOM 1205 CG1 VAL A 181 3.044 -16.626 3.612 1.00 0.00 C ATOM 1206 CG2 VAL A 181 2.817 -17.504 5.940 1.00 0.00 C ATOM 0 H VAL A 181 5.830 -15.934 3.833 1.00 0.00 H new ATOM 0 HA VAL A 181 5.432 -17.858 5.785 1.00 0.00 H new ATOM 0 HB VAL A 181 4.017 -15.844 5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 181 2.131 -16.051 3.765 1.00 0.00 H new ATOM 0 HG12 VAL A 181 3.703 -16.086 2.932 1.00 0.00 H new ATOM 0 HG13 VAL A 181 2.794 -17.596 3.182 1.00 0.00 H new ATOM 0 HG21 VAL A 181 1.903 -16.918 6.040 1.00 0.00 H new ATOM 0 HG22 VAL A 181 2.570 -18.504 5.585 1.00 0.00 H new ATOM 0 HG23 VAL A 181 3.310 -17.575 6.909 1.00 0.00 H new ATOM 1216 N LEU A 182 4.751 -18.879 2.716 1.00 0.00 N ATOM 1217 CA LEU A 182 4.531 -20.058 1.888 1.00 0.00 C ATOM 1218 C LEU A 182 5.637 -21.082 2.139 1.00 0.00 C ATOM 1219 O LEU A 182 5.383 -22.286 2.205 1.00 0.00 O ATOM 1220 CB LEU A 182 4.495 -19.665 0.408 1.00 0.00 C ATOM 1221 CG LEU A 182 4.084 -20.782 -0.553 1.00 0.00 C ATOM 1222 CD1 LEU A 182 2.611 -20.667 -0.904 1.00 0.00 C ATOM 1223 CD2 LEU A 182 4.938 -20.739 -1.811 1.00 0.00 C ATOM 0 H LEU A 182 4.887 -18.016 2.190 1.00 0.00 H new ATOM 0 HA LEU A 182 3.572 -20.504 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 182 3.804 -18.831 0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 182 5.483 -19.305 0.120 1.00 0.00 H new ATOM 0 HG LEU A 182 4.245 -21.740 -0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 182 2.336 -21.470 -1.588 1.00 0.00 H new ATOM 0 HD12 LEU A 182 2.013 -20.744 0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 182 2.425 -19.704 -1.380 1.00 0.00 H new ATOM 0 HD21 LEU A 182 4.634 -21.540 -2.485 1.00 0.00 H new ATOM 0 HD22 LEU A 182 4.807 -19.777 -2.307 1.00 0.00 H new ATOM 0 HD23 LEU A 182 5.987 -20.869 -1.543 1.00 0.00 H new