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 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 93:sc= 1.15 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 -122:sc= -0.248 (180deg=-0.323) USER MOD Single : A 179 MET CE :methyl -176:sc= 0 (180deg=-0.0297) USER MOD Single : A 180 MET CE :methyl -156:sc= -0.143 (180deg=-0.666) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 0.252 -15.920 -5.359 1.00 0.00 N ATOM 238 CA LEU A 14 -0.286 -15.318 -6.586 1.00 0.00 C ATOM 239 C LEU A 14 -1.654 -14.666 -6.356 1.00 0.00 C ATOM 240 O LEU A 14 -1.850 -13.502 -6.705 1.00 0.00 O ATOM 241 CB LEU A 14 -0.380 -16.359 -7.712 1.00 0.00 C ATOM 242 CG LEU A 14 0.060 -15.863 -9.092 1.00 0.00 C ATOM 243 CD1 LEU A 14 0.558 -17.020 -9.941 1.00 0.00 C ATOM 244 CD2 LEU A 14 -1.083 -15.146 -9.793 1.00 0.00 C ATOM 0 HA LEU A 14 0.410 -14.534 -6.885 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.230 -17.221 -7.441 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.411 -16.707 -7.779 1.00 0.00 H new ATOM 0 HG LEU A 14 0.879 -15.156 -8.956 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.866 -16.648 -10.918 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.407 -17.494 -9.448 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.242 -17.750 -10.066 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.750 -14.801 -10.772 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.922 -15.831 -9.915 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.398 -14.291 -9.195 1.00 0.00 H new ATOM 256 N THR A 15 -2.597 -15.407 -5.762 1.00 0.00 N ATOM 257 CA THR A 15 -3.936 -14.866 -5.499 1.00 0.00 C ATOM 258 C THR A 15 -3.867 -13.685 -4.536 1.00 0.00 C ATOM 259 O THR A 15 -4.404 -12.611 -4.817 1.00 0.00 O ATOM 260 CB THR A 15 -4.861 -15.947 -4.923 1.00 0.00 C ATOM 261 OG1 THR A 15 -4.942 -17.064 -5.791 1.00 0.00 O ATOM 262 CG2 THR A 15 -6.274 -15.460 -4.683 1.00 0.00 C ATOM 0 H THR A 15 -2.461 -16.371 -5.458 1.00 0.00 H new ATOM 0 HA THR A 15 -4.344 -14.523 -6.450 1.00 0.00 H new ATOM 0 HB THR A 15 -4.414 -16.221 -3.967 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.536 -17.739 -5.401 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.875 -16.273 -4.276 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.258 -14.631 -3.975 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.708 -15.125 -5.625 1.00 0.00 H new ATOM 270 N LEU A 16 -3.184 -13.880 -3.409 1.00 0.00 N ATOM 271 CA LEU A 16 -3.035 -12.818 -2.420 1.00 0.00 C ATOM 272 C LEU A 16 -2.173 -11.691 -2.982 1.00 0.00 C ATOM 273 O LEU A 16 -2.487 -10.516 -2.802 1.00 0.00 O ATOM 274 CB LEU A 16 -2.434 -13.366 -1.122 1.00 0.00 C ATOM 275 CG LEU A 16 -3.460 -13.791 -0.068 1.00 0.00 C ATOM 276 CD1 LEU A 16 -4.129 -15.094 -0.468 1.00 0.00 C ATOM 277 CD2 LEU A 16 -2.803 -13.932 1.294 1.00 0.00 C ATOM 0 H LEU A 16 -2.728 -14.758 -3.161 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.022 -12.417 -2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.805 -14.223 -1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.784 -12.605 -0.690 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.223 -13.015 -0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.855 -15.379 0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.638 -14.964 -1.423 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.375 -15.876 -0.562 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.549 -14.235 2.028 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.018 -14.686 1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.370 -12.977 1.590 1.00 0.00 H new ATOM 289 N ILE A 17 -1.099 -12.058 -3.684 1.00 0.00 N ATOM 290 CA ILE A 17 -0.205 -11.073 -4.290 1.00 0.00 C ATOM 291 C ILE A 17 -0.959 -10.191 -5.287 1.00 0.00 C ATOM 292 O ILE A 17 -0.876 -8.964 -5.220 1.00 0.00 O ATOM 293 CB ILE A 17 0.990 -11.754 -4.999 1.00 0.00 C ATOM 294 CG1 ILE A 17 1.886 -12.452 -3.971 1.00 0.00 C ATOM 295 CG2 ILE A 17 1.794 -10.737 -5.799 1.00 0.00 C ATOM 296 CD1 ILE A 17 2.917 -13.373 -4.586 1.00 0.00 C ATOM 0 H ILE A 17 -0.829 -13.028 -3.846 1.00 0.00 H new ATOM 0 HA ILE A 17 0.180 -10.449 -3.483 1.00 0.00 H new ATOM 0 HB ILE A 17 0.600 -12.501 -5.691 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.397 -11.696 -3.375 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.260 -13.027 -3.288 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.629 -11.238 -6.289 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.153 -10.278 -6.552 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.176 -9.967 -5.129 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.513 -13.831 -3.797 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.414 -14.152 -5.158 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.568 -12.801 -5.247 1.00 0.00 H new ATOM 308 N PHE A 18 -1.707 -10.814 -6.201 1.00 0.00 N ATOM 309 CA PHE A 18 -2.480 -10.067 -7.197 1.00 0.00 C ATOM 310 C PHE A 18 -3.550 -9.204 -6.525 1.00 0.00 C ATOM 311 O PHE A 18 -3.654 -8.005 -6.798 1.00 0.00 O ATOM 312 CB PHE A 18 -3.132 -11.029 -8.198 1.00 0.00 C ATOM 313 CG PHE A 18 -3.224 -10.478 -9.593 1.00 0.00 C ATOM 314 CD1 PHE A 18 -3.867 -9.274 -9.839 1.00 0.00 C ATOM 315 CD2 PHE A 18 -2.666 -11.165 -10.659 1.00 0.00 C ATOM 316 CE1 PHE A 18 -3.951 -8.767 -11.121 1.00 0.00 C ATOM 317 CE2 PHE A 18 -2.749 -10.663 -11.944 1.00 0.00 C ATOM 318 CZ PHE A 18 -3.391 -9.462 -12.175 1.00 0.00 C ATOM 0 H PHE A 18 -1.794 -11.828 -6.272 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.795 -9.409 -7.732 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.562 -11.958 -8.220 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.134 -11.279 -7.849 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.307 -8.727 -9.019 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.161 -12.103 -10.484 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.454 -7.828 -11.299 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.312 -11.209 -12.767 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.455 -9.067 -13.178 1.00 0.00 H new ATOM 328 N LEU A 19 -4.337 -9.818 -5.636 1.00 0.00 N ATOM 329 CA LEU A 19 -5.391 -9.104 -4.916 1.00 0.00 C ATOM 330 C LEU A 19 -4.812 -7.916 -4.148 1.00 0.00 C ATOM 331 O LEU A 19 -5.305 -6.789 -4.259 1.00 0.00 O ATOM 332 CB LEU A 19 -6.118 -10.056 -3.957 1.00 0.00 C ATOM 333 CG LEU A 19 -7.576 -9.698 -3.661 1.00 0.00 C ATOM 334 CD1 LEU A 19 -8.396 -9.693 -4.940 1.00 0.00 C ATOM 335 CD2 LEU A 19 -8.167 -10.673 -2.655 1.00 0.00 C ATOM 0 H LEU A 19 -4.263 -10.807 -5.399 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.108 -8.724 -5.644 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.086 -11.062 -4.376 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.570 -10.085 -3.015 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.604 -8.696 -3.232 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.430 -9.436 -4.708 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.986 -8.958 -5.632 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.362 -10.681 -5.398 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.204 -10.405 -2.455 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.125 -11.684 -3.060 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.596 -10.630 -1.728 1.00 0.00 H new ATOM 347 N ILE A 20 -3.750 -8.173 -3.382 1.00 0.00 N ATOM 348 CA ILE A 20 -3.086 -7.125 -2.610 1.00 0.00 C ATOM 349 C ILE A 20 -2.494 -6.061 -3.539 1.00 0.00 C ATOM 350 O ILE A 20 -2.668 -4.867 -3.308 1.00 0.00 O ATOM 351 CB ILE A 20 -1.981 -7.711 -1.699 1.00 0.00 C ATOM 352 CG1 ILE A 20 -2.612 -8.524 -0.567 1.00 0.00 C ATOM 353 CG2 ILE A 20 -1.101 -6.607 -1.127 1.00 0.00 C ATOM 354 CD1 ILE A 20 -1.627 -9.395 0.178 1.00 0.00 C ATOM 0 H ILE A 20 -3.333 -9.098 -3.281 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.838 -6.658 -1.974 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.352 -8.366 -2.302 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.086 -7.841 0.138 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.400 -9.153 -0.980 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.333 -7.047 -0.491 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.627 -6.060 -1.942 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.712 -5.923 -0.538 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.147 -9.941 0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.171 -10.103 -0.514 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.851 -8.770 0.621 1.00 0.00 H new ATOM 366 N LEU A 21 -1.812 -6.504 -4.599 1.00 0.00 N ATOM 367 CA LEU A 21 -1.214 -5.589 -5.574 1.00 0.00 C ATOM 368 C LEU A 21 -2.271 -4.639 -6.146 1.00 0.00 C ATOM 369 O LEU A 21 -2.048 -3.426 -6.241 1.00 0.00 O ATOM 370 CB LEU A 21 -0.548 -6.383 -6.703 1.00 0.00 C ATOM 371 CG LEU A 21 0.222 -5.547 -7.726 1.00 0.00 C ATOM 372 CD1 LEU A 21 1.498 -6.260 -8.143 1.00 0.00 C ATOM 373 CD2 LEU A 21 -0.644 -5.258 -8.941 1.00 0.00 C ATOM 0 H LEU A 21 -1.660 -7.492 -4.803 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.456 -4.992 -5.067 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.137 -7.106 -6.261 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.316 -6.951 -7.227 1.00 0.00 H new ATOM 0 HG LEU A 21 0.491 -4.599 -7.261 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.034 -5.651 -8.871 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.129 -6.418 -7.268 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.248 -7.223 -8.589 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.079 -4.662 -9.657 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.943 -6.197 -9.406 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.532 -4.707 -8.632 1.00 0.00 H new ATOM 385 N ALA A 22 -3.428 -5.194 -6.514 1.00 0.00 N ATOM 386 CA ALA A 22 -4.523 -4.394 -7.060 1.00 0.00 C ATOM 387 C ALA A 22 -5.093 -3.454 -5.994 1.00 0.00 C ATOM 388 O ALA A 22 -5.227 -2.251 -6.223 1.00 0.00 O ATOM 389 CB ALA A 22 -5.612 -5.302 -7.620 1.00 0.00 C ATOM 0 H ALA A 22 -3.629 -6.191 -6.444 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.132 -3.782 -7.873 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.421 -4.693 -8.023 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.196 -5.923 -8.413 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.999 -5.939 -6.825 1.00 0.00 H new ATOM 395 N SER A 23 -5.408 -4.008 -4.819 1.00 0.00 N ATOM 396 CA SER A 23 -5.944 -3.212 -3.709 1.00 0.00 C ATOM 397 C SER A 23 -4.985 -2.077 -3.338 1.00 0.00 C ATOM 398 O SER A 23 -5.414 -0.950 -3.073 1.00 0.00 O ATOM 399 CB SER A 23 -6.201 -4.102 -2.487 1.00 0.00 C ATOM 400 OG SER A 23 -7.433 -3.774 -1.865 1.00 0.00 O ATOM 0 H SER A 23 -5.302 -5.001 -4.612 1.00 0.00 H new ATOM 0 HA SER A 23 -6.888 -2.774 -4.033 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.211 -5.149 -2.791 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.387 -3.986 -1.772 1.00 0.00 H new ATOM 0 HG SER A 23 -7.574 -4.357 -1.090 1.00 0.00 H new ATOM 406 N VAL A 24 -3.685 -2.377 -3.356 1.00 0.00 N ATOM 407 CA VAL A 24 -2.655 -1.386 -3.050 1.00 0.00 C ATOM 408 C VAL A 24 -2.623 -0.329 -4.144 1.00 0.00 C ATOM 409 O VAL A 24 -2.501 0.864 -3.867 1.00 0.00 O ATOM 410 CB VAL A 24 -1.259 -2.036 -2.912 1.00 0.00 C ATOM 411 CG1 VAL A 24 -0.169 -0.978 -2.819 1.00 0.00 C ATOM 412 CG2 VAL A 24 -1.212 -2.951 -1.698 1.00 0.00 C ATOM 0 H VAL A 24 -3.321 -3.303 -3.580 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.905 -0.926 -2.094 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.078 -2.633 -3.806 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.802 -1.464 -2.723 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.180 -0.364 -3.720 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.347 -0.347 -1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.222 -3.399 -1.618 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.422 -2.373 -0.798 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.958 -3.738 -1.806 1.00 0.00 H new ATOM 422 N THR A 25 -2.771 -0.780 -5.389 1.00 0.00 N ATOM 423 CA THR A 25 -2.802 0.119 -6.538 1.00 0.00 C ATOM 424 C THR A 25 -3.966 1.097 -6.386 1.00 0.00 C ATOM 425 O THR A 25 -3.796 2.311 -6.514 1.00 0.00 O ATOM 426 CB THR A 25 -2.950 -0.680 -7.840 1.00 0.00 C ATOM 427 OG1 THR A 25 -1.910 -1.635 -7.971 1.00 0.00 O ATOM 428 CG2 THR A 25 -2.925 0.183 -9.081 1.00 0.00 C ATOM 0 H THR A 25 -2.872 -1.767 -5.626 1.00 0.00 H new ATOM 0 HA THR A 25 -1.865 0.675 -6.581 1.00 0.00 H new ATOM 0 HB THR A 25 -3.925 -1.162 -7.765 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.208 -2.495 -7.607 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.034 -0.446 -9.964 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.745 0.900 -9.042 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.977 0.719 -9.132 1.00 0.00 H new ATOM 436 N TRP A 26 -5.149 0.550 -6.089 1.00 0.00 N ATOM 437 CA TRP A 26 -6.350 1.361 -5.893 1.00 0.00 C ATOM 438 C TRP A 26 -6.170 2.327 -4.718 1.00 0.00 C ATOM 439 O TRP A 26 -6.419 3.528 -4.850 1.00 0.00 O ATOM 440 CB TRP A 26 -7.566 0.460 -5.644 1.00 0.00 C ATOM 441 CG TRP A 26 -8.349 0.143 -6.883 1.00 0.00 C ATOM 442 CD1 TRP A 26 -8.933 1.035 -7.736 1.00 0.00 C ATOM 443 CD2 TRP A 26 -8.642 -1.160 -7.402 1.00 0.00 C ATOM 444 NE1 TRP A 26 -9.570 0.365 -8.755 1.00 0.00 N ATOM 445 CE2 TRP A 26 -9.404 -0.982 -8.572 1.00 0.00 C ATOM 446 CE3 TRP A 26 -8.331 -2.461 -6.990 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -9.861 -2.056 -9.333 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -8.785 -3.525 -7.747 1.00 0.00 C ATOM 449 CH2 TRP A 26 -9.542 -3.317 -8.907 1.00 0.00 C ATOM 0 H TRP A 26 -5.298 -0.453 -5.979 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.516 1.944 -6.799 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -7.229 -0.472 -5.190 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -8.225 0.945 -4.924 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -8.900 2.109 -7.627 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -10.082 0.801 -9.522 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -7.747 -2.631 -6.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -10.446 -1.899 -10.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -8.552 -4.534 -7.439 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -9.881 -4.169 -9.477 1.00 0.00 H new ATOM 460 N LEU A 27 -5.731 1.796 -3.572 1.00 0.00 N ATOM 461 CA LEU A 27 -5.518 2.617 -2.376 1.00 0.00 C ATOM 462 C LEU A 27 -4.495 3.722 -2.645 1.00 0.00 C ATOM 463 O LEU A 27 -4.757 4.896 -2.376 1.00 0.00 O ATOM 464 CB LEU A 27 -5.056 1.742 -1.204 1.00 0.00 C ATOM 465 CG LEU A 27 -5.489 2.225 0.184 1.00 0.00 C ATOM 466 CD1 LEU A 27 -4.804 3.537 0.535 1.00 0.00 C ATOM 467 CD2 LEU A 27 -7.001 2.382 0.252 1.00 0.00 C ATOM 0 H LEU A 27 -5.517 0.806 -3.448 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.466 3.086 -2.114 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.437 0.732 -1.354 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.968 1.679 -1.226 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.188 1.473 0.913 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.126 3.862 1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.723 3.395 0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.072 4.295 -0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.287 2.726 1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.325 3.111 -0.491 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.476 1.422 0.050 1.00 0.00 H new ATOM 479 N LEU A 28 -3.340 3.344 -3.200 1.00 0.00 N ATOM 480 CA LEU A 28 -2.292 4.310 -3.527 1.00 0.00 C ATOM 481 C LEU A 28 -2.846 5.378 -4.461 1.00 0.00 C ATOM 482 O LEU A 28 -2.698 6.574 -4.209 1.00 0.00 O ATOM 483 CB LEU A 28 -1.092 3.609 -4.178 1.00 0.00 C ATOM 484 CG LEU A 28 -0.045 4.544 -4.792 1.00 0.00 C ATOM 485 CD1 LEU A 28 1.349 3.963 -4.635 1.00 0.00 C ATOM 486 CD2 LEU A 28 -0.350 4.801 -6.260 1.00 0.00 C ATOM 0 H LEU A 28 -3.109 2.378 -3.431 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.954 4.782 -2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.604 2.986 -3.428 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.460 2.941 -4.956 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.084 5.495 -4.260 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.078 4.642 -5.077 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.571 3.832 -3.576 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.400 2.998 -5.139 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.405 5.467 -6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.341 3.857 -6.804 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.333 5.264 -6.352 1.00 0.00 H new ATOM 498 N SER A 29 -3.506 4.931 -5.531 1.00 0.00 N ATOM 499 CA SER A 29 -4.109 5.850 -6.501 1.00 0.00 C ATOM 500 C SER A 29 -5.087 6.792 -5.801 1.00 0.00 C ATOM 501 O SER A 29 -5.055 8.006 -6.012 1.00 0.00 O ATOM 502 CB SER A 29 -4.827 5.072 -7.606 1.00 0.00 C ATOM 503 OG SER A 29 -5.010 5.876 -8.762 1.00 0.00 O ATOM 0 H SER A 29 -3.637 3.943 -5.748 1.00 0.00 H new ATOM 0 HA SER A 29 -3.313 6.441 -6.954 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.249 4.185 -7.864 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.795 4.727 -7.242 1.00 0.00 H new ATOM 0 HG SER A 29 -5.469 5.355 -9.453 1.00 0.00 H new ATOM 509 N SER A 30 -5.943 6.222 -4.952 1.00 0.00 N ATOM 510 CA SER A 30 -6.922 7.007 -4.199 1.00 0.00 C ATOM 511 C SER A 30 -6.223 8.048 -3.324 1.00 0.00 C ATOM 512 O SER A 30 -6.585 9.226 -3.337 1.00 0.00 O ATOM 513 CB SER A 30 -7.789 6.089 -3.334 1.00 0.00 C ATOM 514 OG SER A 30 -9.155 6.459 -3.412 1.00 0.00 O ATOM 0 H SER A 30 -5.978 5.219 -4.769 1.00 0.00 H new ATOM 0 HA SER A 30 -7.562 7.528 -4.911 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.669 5.056 -3.660 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.454 6.137 -2.298 1.00 0.00 H new ATOM 0 HG SER A 30 -9.689 5.857 -2.853 1.00 0.00 H new ATOM 520 N PHE A 31 -5.210 7.607 -2.572 1.00 0.00 N ATOM 521 CA PHE A 31 -4.455 8.508 -1.699 1.00 0.00 C ATOM 522 C PHE A 31 -3.753 9.599 -2.511 1.00 0.00 C ATOM 523 O PHE A 31 -3.817 10.774 -2.156 1.00 0.00 O ATOM 524 CB PHE A 31 -3.435 7.728 -0.864 1.00 0.00 C ATOM 525 CG PHE A 31 -3.376 8.165 0.574 1.00 0.00 C ATOM 526 CD1 PHE A 31 -3.348 9.513 0.905 1.00 0.00 C ATOM 527 CD2 PHE A 31 -3.351 7.230 1.596 1.00 0.00 C ATOM 528 CE1 PHE A 31 -3.296 9.917 2.224 1.00 0.00 C ATOM 529 CE2 PHE A 31 -3.299 7.629 2.919 1.00 0.00 C ATOM 530 CZ PHE A 31 -3.271 8.975 3.232 1.00 0.00 C ATOM 0 H PHE A 31 -4.896 6.637 -2.551 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.163 8.987 -1.023 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.681 6.667 -0.903 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.448 7.843 -1.311 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -3.367 10.255 0.121 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -3.372 6.177 1.357 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.275 10.969 2.467 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.280 6.890 3.706 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.230 9.289 4.264 1.00 0.00 H new ATOM 540 N VAL A 32 -3.099 9.203 -3.607 1.00 0.00 N ATOM 541 CA VAL A 32 -2.403 10.156 -4.477 1.00 0.00 C ATOM 542 C VAL A 32 -3.364 11.245 -4.957 1.00 0.00 C ATOM 543 O VAL A 32 -3.045 12.434 -4.912 1.00 0.00 O ATOM 544 CB VAL A 32 -1.774 9.449 -5.702 1.00 0.00 C ATOM 545 CG1 VAL A 32 -1.251 10.464 -6.710 1.00 0.00 C ATOM 546 CG2 VAL A 32 -0.656 8.513 -5.267 1.00 0.00 C ATOM 0 H VAL A 32 -3.037 8.232 -3.912 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.604 10.609 -3.890 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.554 8.859 -6.184 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.814 9.940 -7.560 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.073 11.092 -7.054 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.491 11.087 -6.238 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.227 8.026 -6.143 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.118 9.084 -4.754 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.056 7.757 -4.591 1.00 0.00 H new ATOM 556 N ALA A 33 -4.549 10.827 -5.405 1.00 0.00 N ATOM 557 CA ALA A 33 -5.568 11.762 -5.879 1.00 0.00 C ATOM 558 C ALA A 33 -6.120 12.608 -4.726 1.00 0.00 C ATOM 559 O ALA A 33 -6.363 13.806 -4.885 1.00 0.00 O ATOM 560 CB ALA A 33 -6.690 11.002 -6.577 1.00 0.00 C ATOM 0 H ALA A 33 -4.826 9.846 -5.449 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.106 12.441 -6.595 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -7.444 11.707 -6.927 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -6.284 10.454 -7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.145 10.301 -5.877 1.00 0.00 H new ATOM 566 N TRP A 34 -6.316 11.971 -3.568 1.00 0.00 N ATOM 567 CA TRP A 34 -6.837 12.648 -2.377 1.00 0.00 C ATOM 568 C TRP A 34 -5.866 13.724 -1.870 1.00 0.00 C ATOM 569 O TRP A 34 -4.665 13.670 -2.137 1.00 0.00 O ATOM 570 CB TRP A 34 -7.105 11.616 -1.276 1.00 0.00 C ATOM 571 CG TRP A 34 -7.952 12.130 -0.149 1.00 0.00 C ATOM 572 CD1 TRP A 34 -9.205 12.665 -0.240 1.00 0.00 C ATOM 573 CD2 TRP A 34 -7.605 12.151 1.240 1.00 0.00 C ATOM 574 NE1 TRP A 34 -9.658 13.019 1.010 1.00 0.00 N ATOM 575 CE2 TRP A 34 -8.692 12.713 1.933 1.00 0.00 C ATOM 576 CE3 TRP A 34 -6.479 11.748 1.965 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -8.686 12.882 3.316 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -6.474 11.916 3.336 1.00 0.00 C ATOM 579 CH2 TRP A 34 -7.571 12.479 4.000 1.00 0.00 C ATOM 0 H TRP A 34 -6.120 10.980 -3.430 1.00 0.00 H new ATOM 0 HA TRP A 34 -7.768 13.146 -2.647 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -7.594 10.748 -1.718 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -6.152 11.274 -0.873 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -9.759 12.792 -1.158 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -10.564 13.440 1.216 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.628 11.313 1.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -9.531 13.316 3.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -5.610 11.608 3.905 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -7.537 12.598 5.073 1.00 0.00 H new ATOM 850 N ILE A 160 5.446 12.890 -5.855 1.00 0.00 N ATOM 851 CA ILE A 160 4.814 11.662 -6.342 1.00 0.00 C ATOM 852 C ILE A 160 5.751 10.465 -6.180 1.00 0.00 C ATOM 853 O ILE A 160 5.357 9.427 -5.651 1.00 0.00 O ATOM 854 CB ILE A 160 4.387 11.781 -7.827 1.00 0.00 C ATOM 855 CG1 ILE A 160 3.569 13.056 -8.059 1.00 0.00 C ATOM 856 CG2 ILE A 160 3.583 10.559 -8.250 1.00 0.00 C ATOM 857 CD1 ILE A 160 4.083 13.909 -9.198 1.00 0.00 C ATOM 0 HA ILE A 160 3.920 11.508 -5.738 1.00 0.00 H new ATOM 0 HB ILE A 160 5.290 11.835 -8.435 1.00 0.00 H new ATOM 0 HG12 ILE A 160 2.534 12.781 -8.261 1.00 0.00 H new ATOM 0 HG13 ILE A 160 3.569 13.649 -7.144 1.00 0.00 H new ATOM 0 HG21 ILE A 160 3.291 10.659 -9.295 1.00 0.00 H new ATOM 0 HG22 ILE A 160 4.191 9.663 -8.127 1.00 0.00 H new ATOM 0 HG23 ILE A 160 2.690 10.479 -7.630 1.00 0.00 H new ATOM 0 HD11 ILE A 160 3.455 14.793 -9.302 1.00 0.00 H new ATOM 0 HD12 ILE A 160 5.108 14.215 -8.990 1.00 0.00 H new ATOM 0 HD13 ILE A 160 4.057 13.334 -10.124 1.00 0.00 H new ATOM 869 N VAL A 161 6.998 10.622 -6.627 1.00 0.00 N ATOM 870 CA VAL A 161 7.991 9.554 -6.517 1.00 0.00 C ATOM 871 C VAL A 161 8.187 9.119 -5.060 1.00 0.00 C ATOM 872 O VAL A 161 8.206 7.926 -4.767 1.00 0.00 O ATOM 873 CB VAL A 161 9.351 9.967 -7.132 1.00 0.00 C ATOM 874 CG1 VAL A 161 9.998 11.099 -6.346 1.00 0.00 C ATOM 875 CG2 VAL A 161 10.287 8.769 -7.209 1.00 0.00 C ATOM 0 H VAL A 161 7.343 11.475 -7.067 1.00 0.00 H new ATOM 0 HA VAL A 161 7.603 8.708 -7.084 1.00 0.00 H new ATOM 0 HB VAL A 161 9.162 10.330 -8.142 1.00 0.00 H new ATOM 0 HG11 VAL A 161 10.950 11.363 -6.806 1.00 0.00 H new ATOM 0 HG12 VAL A 161 9.340 11.968 -6.350 1.00 0.00 H new ATOM 0 HG13 VAL A 161 10.168 10.778 -5.318 1.00 0.00 H new ATOM 0 HG21 VAL A 161 11.238 9.077 -7.644 1.00 0.00 H new ATOM 0 HG22 VAL A 161 10.457 8.375 -6.207 1.00 0.00 H new ATOM 0 HG23 VAL A 161 9.837 7.995 -7.832 1.00 0.00 H new ATOM 885 N ALA A 162 8.315 10.088 -4.149 1.00 0.00 N ATOM 886 CA ALA A 162 8.495 9.785 -2.729 1.00 0.00 C ATOM 887 C ALA A 162 7.254 9.099 -2.152 1.00 0.00 C ATOM 888 O ALA A 162 7.353 8.040 -1.523 1.00 0.00 O ATOM 889 CB ALA A 162 8.814 11.057 -1.954 1.00 0.00 C ATOM 0 H ALA A 162 8.297 11.084 -4.369 1.00 0.00 H new ATOM 0 HA ALA A 162 9.334 9.097 -2.631 1.00 0.00 H new ATOM 0 HB1 ALA A 162 8.945 10.817 -0.899 1.00 0.00 H new ATOM 0 HB2 ALA A 162 9.731 11.499 -2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 162 7.994 11.766 -2.065 1.00 0.00 H new ATOM 895 N GLY A 163 6.085 9.698 -2.393 1.00 0.00 N ATOM 896 CA GLY A 163 4.835 9.128 -1.913 1.00 0.00 C ATOM 897 C GLY A 163 4.595 7.740 -2.470 1.00 0.00 C ATOM 898 O GLY A 163 4.158 6.849 -1.750 1.00 0.00 O ATOM 0 H GLY A 163 5.983 10.569 -2.913 1.00 0.00 H new ATOM 0 HA2 GLY A 163 4.851 9.084 -0.824 1.00 0.00 H new ATOM 0 HA3 GLY A 163 4.008 9.780 -2.194 1.00 0.00 H new ATOM 902 N GLN A 164 4.892 7.563 -3.757 1.00 0.00 N ATOM 903 CA GLN A 164 4.726 6.272 -4.426 1.00 0.00 C ATOM 904 C GLN A 164 5.768 5.257 -3.938 1.00 0.00 C ATOM 905 O GLN A 164 5.454 4.081 -3.724 1.00 0.00 O ATOM 906 CB GLN A 164 4.834 6.455 -5.942 1.00 0.00 C ATOM 907 CG GLN A 164 4.164 5.349 -6.745 1.00 0.00 C ATOM 908 CD GLN A 164 4.986 4.919 -7.944 1.00 0.00 C ATOM 909 OE1 GLN A 164 5.323 5.729 -8.805 1.00 0.00 O ATOM 910 NE2 GLN A 164 5.317 3.639 -8.007 1.00 0.00 N ATOM 0 H GLN A 164 5.251 8.302 -4.361 1.00 0.00 H new ATOM 0 HA GLN A 164 3.738 5.883 -4.180 1.00 0.00 H new ATOM 0 HB2 GLN A 164 4.388 7.411 -6.216 1.00 0.00 H new ATOM 0 HB3 GLN A 164 5.887 6.504 -6.218 1.00 0.00 H new ATOM 0 HG2 GLN A 164 3.993 4.488 -6.099 1.00 0.00 H new ATOM 0 HG3 GLN A 164 3.186 5.692 -7.084 1.00 0.00 H new ATOM 0 HE21 GLN A 164 5.018 2.998 -7.272 1.00 0.00 H new ATOM 0 HE22 GLN A 164 5.871 3.294 -8.790 1.00 0.00 H new ATOM 919 N LEU A 165 7.011 5.712 -3.765 1.00 0.00 N ATOM 920 CA LEU A 165 8.092 4.839 -3.303 1.00 0.00 C ATOM 921 C LEU A 165 7.799 4.277 -1.912 1.00 0.00 C ATOM 922 O LEU A 165 8.025 3.094 -1.663 1.00 0.00 O ATOM 923 CB LEU A 165 9.428 5.592 -3.293 1.00 0.00 C ATOM 924 CG LEU A 165 10.663 4.726 -3.560 1.00 0.00 C ATOM 925 CD1 LEU A 165 11.864 5.597 -3.881 1.00 0.00 C ATOM 926 CD2 LEU A 165 10.962 3.834 -2.367 1.00 0.00 C ATOM 0 H LEU A 165 7.293 6.677 -3.937 1.00 0.00 H new ATOM 0 HA LEU A 165 8.160 4.004 -4.000 1.00 0.00 H new ATOM 0 HB2 LEU A 165 9.388 6.382 -4.043 1.00 0.00 H new ATOM 0 HB3 LEU A 165 9.546 6.078 -2.325 1.00 0.00 H new ATOM 0 HG LEU A 165 10.454 4.091 -4.421 1.00 0.00 H new ATOM 0 HD11 LEU A 165 12.732 4.965 -4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 165 11.653 6.195 -4.767 1.00 0.00 H new ATOM 0 HD13 LEU A 165 12.070 6.257 -3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 165 11.843 3.227 -2.578 1.00 0.00 H new ATOM 0 HD22 LEU A 165 11.149 4.452 -1.489 1.00 0.00 H new ATOM 0 HD23 LEU A 165 10.109 3.182 -2.177 1.00 0.00 H new ATOM 938 N ILE A 166 7.299 5.128 -1.009 1.00 0.00 N ATOM 939 CA ILE A 166 6.980 4.709 0.362 1.00 0.00 C ATOM 940 C ILE A 166 6.268 3.345 0.395 1.00 0.00 C ATOM 941 O ILE A 166 6.804 2.381 0.949 1.00 0.00 O ATOM 942 CB ILE A 166 6.119 5.771 1.093 1.00 0.00 C ATOM 943 CG1 ILE A 166 6.974 6.988 1.462 1.00 0.00 C ATOM 944 CG2 ILE A 166 5.468 5.183 2.339 1.00 0.00 C ATOM 945 CD1 ILE A 166 7.963 6.727 2.580 1.00 0.00 C ATOM 0 H ILE A 166 7.106 6.111 -1.202 1.00 0.00 H new ATOM 0 HA ILE A 166 7.931 4.609 0.885 1.00 0.00 H new ATOM 0 HB ILE A 166 5.327 6.090 0.416 1.00 0.00 H new ATOM 0 HG12 ILE A 166 7.519 7.318 0.578 1.00 0.00 H new ATOM 0 HG13 ILE A 166 6.316 7.806 1.755 1.00 0.00 H new ATOM 0 HG21 ILE A 166 4.870 5.949 2.833 1.00 0.00 H new ATOM 0 HG22 ILE A 166 4.827 4.349 2.055 1.00 0.00 H new ATOM 0 HG23 ILE A 166 6.241 4.830 3.022 1.00 0.00 H new ATOM 0 HD11 ILE A 166 8.530 7.635 2.783 1.00 0.00 H new ATOM 0 HD12 ILE A 166 7.425 6.427 3.479 1.00 0.00 H new ATOM 0 HD13 ILE A 166 8.646 5.931 2.283 1.00 0.00 H new ATOM 957 N PRO A 167 5.060 3.233 -0.203 1.00 0.00 N ATOM 958 CA PRO A 167 4.310 1.971 -0.233 1.00 0.00 C ATOM 959 C PRO A 167 5.063 0.868 -0.976 1.00 0.00 C ATOM 960 O PRO A 167 4.970 -0.300 -0.607 1.00 0.00 O ATOM 961 CB PRO A 167 3.009 2.330 -0.961 1.00 0.00 C ATOM 962 CG PRO A 167 3.321 3.569 -1.720 1.00 0.00 C ATOM 963 CD PRO A 167 4.340 4.310 -0.901 1.00 0.00 C ATOM 0 HA PRO A 167 4.145 1.575 0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.696 1.527 -1.628 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.195 2.494 -0.255 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.713 3.332 -2.709 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.425 4.172 -1.868 1.00 0.00 H new ATOM 0 HD2 PRO A 167 5.008 4.900 -1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 167 3.869 4.999 -0.200 1.00 0.00 H new ATOM 971 N TRP A 168 5.821 1.242 -2.011 1.00 0.00 N ATOM 972 CA TRP A 168 6.598 0.266 -2.780 1.00 0.00 C ATOM 973 C TRP A 168 7.650 -0.411 -1.891 1.00 0.00 C ATOM 974 O TRP A 168 7.722 -1.642 -1.821 1.00 0.00 O ATOM 975 CB TRP A 168 7.272 0.946 -3.977 1.00 0.00 C ATOM 976 CG TRP A 168 8.076 0.006 -4.828 1.00 0.00 C ATOM 977 CD1 TRP A 168 7.641 -1.151 -5.408 1.00 0.00 C ATOM 978 CD2 TRP A 168 9.454 0.144 -5.193 1.00 0.00 C ATOM 979 NE1 TRP A 168 8.666 -1.741 -6.112 1.00 0.00 N ATOM 980 CE2 TRP A 168 9.788 -0.963 -5.995 1.00 0.00 C ATOM 981 CE3 TRP A 168 10.438 1.100 -4.921 1.00 0.00 C ATOM 982 CZ2 TRP A 168 11.063 -1.140 -6.526 1.00 0.00 C ATOM 983 CZ3 TRP A 168 11.704 0.923 -5.448 1.00 0.00 C ATOM 984 CH2 TRP A 168 12.006 -0.188 -6.243 1.00 0.00 C ATOM 0 H TRP A 168 5.913 2.205 -2.334 1.00 0.00 H new ATOM 0 HA TRP A 168 5.916 -0.500 -3.150 1.00 0.00 H new ATOM 0 HB2 TRP A 168 6.507 1.418 -4.594 1.00 0.00 H new ATOM 0 HB3 TRP A 168 7.923 1.741 -3.613 1.00 0.00 H new ATOM 0 HD1 TRP A 168 6.639 -1.546 -5.326 1.00 0.00 H new ATOM 0 HE1 TRP A 168 8.601 -2.614 -6.635 1.00 0.00 H new ATOM 0 HE3 TRP A 168 10.213 1.962 -4.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 11.300 -1.997 -7.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 12.472 1.654 -5.243 1.00 0.00 H new ATOM 0 HH2 TRP A 168 13.004 -0.297 -6.642 1.00 0.00 H new ATOM 995 N LEU A 169 8.453 0.408 -1.206 1.00 0.00 N ATOM 996 CA LEU A 169 9.496 -0.094 -0.309 1.00 0.00 C ATOM 997 C LEU A 169 8.911 -1.026 0.753 1.00 0.00 C ATOM 998 O LEU A 169 9.500 -2.058 1.069 1.00 0.00 O ATOM 999 CB LEU A 169 10.229 1.073 0.363 1.00 0.00 C ATOM 1000 CG LEU A 169 11.729 0.859 0.577 1.00 0.00 C ATOM 1001 CD1 LEU A 169 12.516 1.346 -0.627 1.00 0.00 C ATOM 1002 CD2 LEU A 169 12.193 1.570 1.837 1.00 0.00 C ATOM 0 H LEU A 169 8.400 1.425 -1.256 1.00 0.00 H new ATOM 0 HA LEU A 169 10.206 -0.664 -0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 169 10.088 1.968 -0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 169 9.764 1.266 1.330 1.00 0.00 H new ATOM 0 HG LEU A 169 11.909 -0.209 0.696 1.00 0.00 H new ATOM 0 HD11 LEU A 169 13.580 1.185 -0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 169 12.204 0.794 -1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 169 12.329 2.409 -0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 169 13.262 1.407 1.974 1.00 0.00 H new ATOM 0 HD22 LEU A 169 11.997 2.638 1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 169 11.653 1.175 2.697 1.00 0.00 H new ATOM 1014 N VAL A 170 7.746 -0.660 1.291 1.00 0.00 N ATOM 1015 CA VAL A 170 7.078 -1.476 2.310 1.00 0.00 C ATOM 1016 C VAL A 170 6.422 -2.715 1.688 1.00 0.00 C ATOM 1017 O VAL A 170 6.409 -3.790 2.289 1.00 0.00 O ATOM 1018 CB VAL A 170 6.009 -0.662 3.076 1.00 0.00 C ATOM 1019 CG1 VAL A 170 5.373 -1.504 4.173 1.00 0.00 C ATOM 1020 CG2 VAL A 170 6.615 0.604 3.668 1.00 0.00 C ATOM 0 H VAL A 170 7.246 0.193 1.040 1.00 0.00 H new ATOM 0 HA VAL A 170 7.848 -1.795 3.012 1.00 0.00 H new ATOM 0 HB VAL A 170 5.233 -0.375 2.366 1.00 0.00 H new ATOM 0 HG11 VAL A 170 4.624 -0.911 4.699 1.00 0.00 H new ATOM 0 HG12 VAL A 170 4.898 -2.379 3.730 1.00 0.00 H new ATOM 0 HG13 VAL A 170 6.141 -1.825 4.877 1.00 0.00 H new ATOM 0 HG21 VAL A 170 5.845 1.161 4.202 1.00 0.00 H new ATOM 0 HG22 VAL A 170 7.414 0.336 4.359 1.00 0.00 H new ATOM 0 HG23 VAL A 170 7.020 1.222 2.867 1.00 0.00 H new ATOM 1030 N ALA A 171 5.875 -2.556 0.482 1.00 0.00 N ATOM 1031 CA ALA A 171 5.218 -3.657 -0.221 1.00 0.00 C ATOM 1032 C ALA A 171 6.193 -4.797 -0.520 1.00 0.00 C ATOM 1033 O ALA A 171 5.887 -5.962 -0.255 1.00 0.00 O ATOM 1034 CB ALA A 171 4.580 -3.149 -1.508 1.00 0.00 C ATOM 0 H ALA A 171 5.874 -1.673 -0.029 1.00 0.00 H new ATOM 0 HA ALA A 171 4.440 -4.054 0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 171 4.093 -3.977 -2.024 1.00 0.00 H new ATOM 0 HB2 ALA A 171 3.840 -2.384 -1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 171 5.349 -2.722 -2.152 1.00 0.00 H new ATOM 1040 N LEU A 172 7.363 -4.453 -1.076 1.00 0.00 N ATOM 1041 CA LEU A 172 8.388 -5.449 -1.420 1.00 0.00 C ATOM 1042 C LEU A 172 8.492 -6.544 -0.350 1.00 0.00 C ATOM 1043 O LEU A 172 8.233 -7.717 -0.633 1.00 0.00 O ATOM 1044 CB LEU A 172 9.749 -4.772 -1.626 1.00 0.00 C ATOM 1045 CG LEU A 172 10.378 -4.992 -3.004 1.00 0.00 C ATOM 1046 CD1 LEU A 172 11.096 -3.736 -3.470 1.00 0.00 C ATOM 1047 CD2 LEU A 172 11.336 -6.171 -2.968 1.00 0.00 C ATOM 0 H LEU A 172 7.623 -3.492 -1.297 1.00 0.00 H new ATOM 0 HA LEU A 172 8.086 -5.924 -2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 172 9.634 -3.701 -1.463 1.00 0.00 H new ATOM 0 HB3 LEU A 172 10.439 -5.138 -0.866 1.00 0.00 H new ATOM 0 HG LEU A 172 9.582 -5.215 -3.714 1.00 0.00 H new ATOM 0 HD11 LEU A 172 11.537 -3.912 -4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 172 10.385 -2.913 -3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 172 11.882 -3.482 -2.759 1.00 0.00 H new ATOM 0 HD21 LEU A 172 11.775 -6.314 -3.956 1.00 0.00 H new ATOM 0 HD22 LEU A 172 12.127 -5.975 -2.245 1.00 0.00 H new ATOM 0 HD23 LEU A 172 10.794 -7.071 -2.678 1.00 0.00 H new ATOM 1059 N PRO A 173 8.855 -6.182 0.903 1.00 0.00 N ATOM 1060 CA PRO A 173 8.961 -7.154 1.993 1.00 0.00 C ATOM 1061 C PRO A 173 7.634 -7.867 2.244 1.00 0.00 C ATOM 1062 O PRO A 173 7.610 -9.083 2.409 1.00 0.00 O ATOM 1063 CB PRO A 173 9.382 -6.320 3.210 1.00 0.00 C ATOM 1064 CG PRO A 173 9.070 -4.908 2.851 1.00 0.00 C ATOM 1065 CD PRO A 173 9.168 -4.814 1.354 1.00 0.00 C ATOM 0 HA PRO A 173 9.674 -7.946 1.765 1.00 0.00 H new ATOM 0 HB2 PRO A 173 8.838 -6.627 4.103 1.00 0.00 H new ATOM 0 HB3 PRO A 173 10.443 -6.445 3.424 1.00 0.00 H new ATOM 0 HG2 PRO A 173 8.072 -4.633 3.192 1.00 0.00 H new ATOM 0 HG3 PRO A 173 9.770 -4.223 3.329 1.00 0.00 H new ATOM 0 HD2 PRO A 173 8.463 -4.087 0.950 1.00 0.00 H new ATOM 0 HD3 PRO A 173 10.163 -4.504 1.035 1.00 0.00 H new ATOM 1073 N ILE A 174 6.527 -7.112 2.243 1.00 0.00 N ATOM 1074 CA ILE A 174 5.198 -7.704 2.441 1.00 0.00 C ATOM 1075 C ILE A 174 4.980 -8.872 1.473 1.00 0.00 C ATOM 1076 O ILE A 174 4.601 -9.971 1.882 1.00 0.00 O ATOM 1077 CB ILE A 174 4.068 -6.664 2.256 1.00 0.00 C ATOM 1078 CG1 ILE A 174 4.172 -5.563 3.314 1.00 0.00 C ATOM 1079 CG2 ILE A 174 2.704 -7.339 2.332 1.00 0.00 C ATOM 1080 CD1 ILE A 174 3.367 -4.325 2.981 1.00 0.00 C ATOM 0 H ILE A 174 6.525 -6.101 2.109 1.00 0.00 H new ATOM 0 HA ILE A 174 5.160 -8.067 3.468 1.00 0.00 H new ATOM 0 HB ILE A 174 4.179 -6.211 1.271 1.00 0.00 H new ATOM 0 HG12 ILE A 174 3.835 -5.958 4.272 1.00 0.00 H new ATOM 0 HG13 ILE A 174 5.219 -5.284 3.435 1.00 0.00 H new ATOM 0 HG21 ILE A 174 1.921 -6.593 2.200 1.00 0.00 H new ATOM 0 HG22 ILE A 174 2.626 -8.090 1.546 1.00 0.00 H new ATOM 0 HG23 ILE A 174 2.589 -7.818 3.304 1.00 0.00 H new ATOM 0 HD11 ILE A 174 3.488 -3.588 3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 174 3.719 -3.905 2.039 1.00 0.00 H new ATOM 0 HD13 ILE A 174 2.314 -4.590 2.890 1.00 0.00 H new ATOM 1092 N MET A 175 5.242 -8.622 0.186 1.00 0.00 N ATOM 1093 CA MET A 175 5.095 -9.646 -0.850 1.00 0.00 C ATOM 1094 C MET A 175 6.100 -10.771 -0.618 1.00 0.00 C ATOM 1095 O MET A 175 5.735 -11.951 -0.614 1.00 0.00 O ATOM 1096 CB MET A 175 5.285 -9.037 -2.244 1.00 0.00 C ATOM 1097 CG MET A 175 4.336 -7.885 -2.542 1.00 0.00 C ATOM 1098 SD MET A 175 3.399 -8.132 -4.064 1.00 0.00 S ATOM 1099 CE MET A 175 1.770 -7.585 -3.557 1.00 0.00 C ATOM 0 H MET A 175 5.558 -7.717 -0.162 1.00 0.00 H new ATOM 0 HA MET A 175 4.087 -10.057 -0.793 1.00 0.00 H new ATOM 0 HB2 MET A 175 6.312 -8.684 -2.340 1.00 0.00 H new ATOM 0 HB3 MET A 175 5.144 -9.816 -2.994 1.00 0.00 H new ATOM 0 HG2 MET A 175 3.643 -7.765 -1.709 1.00 0.00 H new ATOM 0 HG3 MET A 175 4.907 -6.959 -2.618 1.00 0.00 H new ATOM 0 HE1 MET A 175 1.054 -8.394 -3.701 1.00 0.00 H new ATOM 0 HE2 MET A 175 1.792 -7.303 -2.504 1.00 0.00 H new ATOM 0 HE3 MET A 175 1.472 -6.725 -4.157 1.00 0.00 H new ATOM 1109 N LEU A 176 7.363 -10.396 -0.388 1.00 0.00 N ATOM 1110 CA LEU A 176 8.410 -11.375 -0.111 1.00 0.00 C ATOM 1111 C LEU A 176 7.958 -12.288 1.027 1.00 0.00 C ATOM 1112 O LEU A 176 8.168 -13.499 0.984 1.00 0.00 O ATOM 1113 CB LEU A 176 9.721 -10.671 0.256 1.00 0.00 C ATOM 1114 CG LEU A 176 10.934 -11.593 0.407 1.00 0.00 C ATOM 1115 CD1 LEU A 176 11.499 -11.963 -0.954 1.00 0.00 C ATOM 1116 CD2 LEU A 176 12.001 -10.928 1.261 1.00 0.00 C ATOM 0 H LEU A 176 7.680 -9.427 -0.389 1.00 0.00 H new ATOM 0 HA LEU A 176 8.587 -11.973 -1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.943 -9.927 -0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 176 9.576 -10.131 1.192 1.00 0.00 H new ATOM 0 HG LEU A 176 10.610 -12.508 0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 176 12.360 -12.618 -0.824 1.00 0.00 H new ATOM 0 HD12 LEU A 176 10.736 -12.478 -1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 176 11.807 -11.058 -1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 176 12.857 -11.596 1.359 1.00 0.00 H new ATOM 0 HD22 LEU A 176 12.318 -9.998 0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 176 11.594 -10.712 2.249 1.00 0.00 H new ATOM 1128 N ILE A 177 7.302 -11.690 2.026 1.00 0.00 N ATOM 1129 CA ILE A 177 6.775 -12.427 3.167 1.00 0.00 C ATOM 1130 C ILE A 177 5.703 -13.409 2.703 1.00 0.00 C ATOM 1131 O ILE A 177 5.755 -14.591 3.028 1.00 0.00 O ATOM 1132 CB ILE A 177 6.188 -11.464 4.233 1.00 0.00 C ATOM 1133 CG1 ILE A 177 7.297 -10.940 5.146 1.00 0.00 C ATOM 1134 CG2 ILE A 177 5.101 -12.142 5.061 1.00 0.00 C ATOM 1135 CD1 ILE A 177 6.968 -9.610 5.788 1.00 0.00 C ATOM 0 H ILE A 177 7.125 -10.686 2.062 1.00 0.00 H new ATOM 0 HA ILE A 177 7.596 -12.979 3.624 1.00 0.00 H new ATOM 0 HB ILE A 177 5.734 -10.625 3.707 1.00 0.00 H new ATOM 0 HG12 ILE A 177 7.491 -11.674 5.928 1.00 0.00 H new ATOM 0 HG13 ILE A 177 8.216 -10.839 4.568 1.00 0.00 H new ATOM 0 HG21 ILE A 177 4.713 -11.438 5.797 1.00 0.00 H new ATOM 0 HG22 ILE A 177 4.292 -12.465 4.405 1.00 0.00 H new ATOM 0 HG23 ILE A 177 5.521 -13.008 5.573 1.00 0.00 H new ATOM 0 HD11 ILE A 177 7.797 -9.297 6.422 1.00 0.00 H new ATOM 0 HD12 ILE A 177 6.802 -8.863 5.012 1.00 0.00 H new ATOM 0 HD13 ILE A 177 6.067 -9.711 6.393 1.00 0.00 H new ATOM 1147 N ILE A 178 4.743 -12.917 1.918 1.00 0.00 N ATOM 1148 CA ILE A 178 3.674 -13.768 1.388 1.00 0.00 C ATOM 1149 C ILE A 178 4.266 -14.937 0.592 1.00 0.00 C ATOM 1150 O ILE A 178 3.796 -16.074 0.690 1.00 0.00 O ATOM 1151 CB ILE A 178 2.705 -12.972 0.482 1.00 0.00 C ATOM 1152 CG1 ILE A 178 2.057 -11.823 1.259 1.00 0.00 C ATOM 1153 CG2 ILE A 178 1.635 -13.889 -0.093 1.00 0.00 C ATOM 1154 CD1 ILE A 178 1.499 -10.732 0.372 1.00 0.00 C ATOM 0 H ILE A 178 4.683 -11.939 1.636 1.00 0.00 H new ATOM 0 HA ILE A 178 3.113 -14.150 2.241 1.00 0.00 H new ATOM 0 HB ILE A 178 3.281 -12.550 -0.342 1.00 0.00 H new ATOM 0 HG12 ILE A 178 1.254 -12.222 1.879 1.00 0.00 H new ATOM 0 HG13 ILE A 178 2.795 -11.389 1.933 1.00 0.00 H new ATOM 0 HG21 ILE A 178 0.963 -13.311 -0.727 1.00 0.00 H new ATOM 0 HG22 ILE A 178 2.107 -14.673 -0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 178 1.067 -14.340 0.721 1.00 0.00 H new ATOM 0 HD11 ILE A 178 1.056 -9.952 0.990 1.00 0.00 H new ATOM 0 HD12 ILE A 178 2.302 -10.306 -0.230 1.00 0.00 H new ATOM 0 HD13 ILE A 178 0.737 -11.151 -0.285 1.00 0.00 H new ATOM 1166 N MET A 179 5.305 -14.644 -0.191 1.00 0.00 N ATOM 1167 CA MET A 179 5.973 -15.663 -1.001 1.00 0.00 C ATOM 1168 C MET A 179 6.760 -16.651 -0.130 1.00 0.00 C ATOM 1169 O MET A 179 6.624 -17.867 -0.281 1.00 0.00 O ATOM 1170 CB MET A 179 6.910 -14.996 -2.017 1.00 0.00 C ATOM 1171 CG MET A 179 7.663 -15.979 -2.901 1.00 0.00 C ATOM 1172 SD MET A 179 8.836 -15.164 -4.000 1.00 0.00 S ATOM 1173 CE MET A 179 10.312 -15.164 -2.984 1.00 0.00 C ATOM 0 H MET A 179 5.702 -13.709 -0.281 1.00 0.00 H new ATOM 0 HA MET A 179 5.204 -16.225 -1.531 1.00 0.00 H new ATOM 0 HB2 MET A 179 6.326 -14.327 -2.650 1.00 0.00 H new ATOM 0 HB3 MET A 179 7.631 -14.379 -1.481 1.00 0.00 H new ATOM 0 HG2 MET A 179 8.195 -16.693 -2.273 1.00 0.00 H new ATOM 0 HG3 MET A 179 6.949 -16.548 -3.496 1.00 0.00 H new ATOM 0 HE1 MET A 179 11.109 -14.628 -3.500 1.00 0.00 H new ATOM 0 HE2 MET A 179 10.100 -14.673 -2.034 1.00 0.00 H new ATOM 0 HE3 MET A 179 10.626 -16.191 -2.799 1.00 0.00 H new ATOM 1183 N MET A 180 7.586 -16.121 0.773 1.00 0.00 N ATOM 1184 CA MET A 180 8.404 -16.949 1.663 1.00 0.00 C ATOM 1185 C MET A 180 7.538 -17.769 2.630 1.00 0.00 C ATOM 1186 O MET A 180 7.712 -18.986 2.743 1.00 0.00 O ATOM 1187 CB MET A 180 9.389 -16.065 2.436 1.00 0.00 C ATOM 1188 CG MET A 180 10.615 -15.665 1.629 1.00 0.00 C ATOM 1189 SD MET A 180 12.030 -16.738 1.938 1.00 0.00 S ATOM 1190 CE MET A 180 12.400 -16.327 3.642 1.00 0.00 C ATOM 0 H MET A 180 7.707 -15.117 0.908 1.00 0.00 H new ATOM 0 HA MET A 180 8.962 -17.656 1.050 1.00 0.00 H new ATOM 0 HB2 MET A 180 8.873 -15.164 2.766 1.00 0.00 H new ATOM 0 HB3 MET A 180 9.712 -16.594 3.333 1.00 0.00 H new ATOM 0 HG2 MET A 180 10.370 -15.690 0.567 1.00 0.00 H new ATOM 0 HG3 MET A 180 10.884 -14.637 1.870 1.00 0.00 H new ATOM 0 HE1 MET A 180 13.446 -16.551 3.851 1.00 0.00 H new ATOM 0 HE2 MET A 180 12.216 -15.266 3.809 1.00 0.00 H new ATOM 0 HE3 MET A 180 11.764 -16.914 4.304 1.00 0.00 H new ATOM 1200 N VAL A 181 6.594 -17.109 3.311 1.00 0.00 N ATOM 1201 CA VAL A 181 5.697 -17.798 4.245 1.00 0.00 C ATOM 1202 C VAL A 181 5.014 -18.975 3.554 1.00 0.00 C ATOM 1203 O VAL A 181 4.897 -20.059 4.125 1.00 0.00 O ATOM 1204 CB VAL A 181 4.626 -16.849 4.839 1.00 0.00 C ATOM 1205 CG1 VAL A 181 3.592 -16.453 3.796 1.00 0.00 C ATOM 1206 CG2 VAL A 181 3.950 -17.493 6.038 1.00 0.00 C ATOM 0 H VAL A 181 6.432 -16.105 3.234 1.00 0.00 H new ATOM 0 HA VAL A 181 6.312 -18.161 5.069 1.00 0.00 H new ATOM 0 HB VAL A 181 5.133 -15.941 5.167 1.00 0.00 H new ATOM 0 HG11 VAL A 181 2.856 -15.787 4.247 1.00 0.00 H new ATOM 0 HG12 VAL A 181 4.086 -15.941 2.970 1.00 0.00 H new ATOM 0 HG13 VAL A 181 3.092 -17.346 3.422 1.00 0.00 H new ATOM 0 HG21 VAL A 181 3.201 -16.812 6.442 1.00 0.00 H new ATOM 0 HG22 VAL A 181 3.468 -18.421 5.729 1.00 0.00 H new ATOM 0 HG23 VAL A 181 4.695 -17.708 6.804 1.00 0.00 H new ATOM 1216 N LEU A 182 4.601 -18.760 2.301 1.00 0.00 N ATOM 1217 CA LEU A 182 3.968 -19.807 1.507 1.00 0.00 C ATOM 1218 C LEU A 182 4.893 -21.023 1.416 1.00 0.00 C ATOM 1219 O LEU A 182 4.442 -22.167 1.486 1.00 0.00 O ATOM 1220 CB LEU A 182 3.635 -19.281 0.102 1.00 0.00 C ATOM 1221 CG LEU A 182 3.029 -20.302 -0.869 1.00 0.00 C ATOM 1222 CD1 LEU A 182 4.111 -21.190 -1.464 1.00 0.00 C ATOM 1223 CD2 LEU A 182 1.976 -21.145 -0.174 1.00 0.00 C ATOM 0 H LEU A 182 4.696 -17.867 1.818 1.00 0.00 H new ATOM 0 HA LEU A 182 3.039 -20.107 1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 182 2.940 -18.447 0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 182 4.548 -18.884 -0.342 1.00 0.00 H new ATOM 0 HG LEU A 182 2.551 -19.753 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 182 3.658 -21.906 -2.149 1.00 0.00 H new ATOM 0 HD12 LEU A 182 4.830 -20.575 -2.005 1.00 0.00 H new ATOM 0 HD13 LEU A 182 4.622 -21.726 -0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.559 -21.862 -0.881 1.00 0.00 H new ATOM 0 HD22 LEU A 182 2.430 -21.680 0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.181 -20.499 0.199 1.00 0.00 H new