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 81:sc= 0.136 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 97:sc= 1.18 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= -1.6! C(o=-1.6!,f=-1.6!) USER MOD Single : A 175 MET CE :methyl 161:sc= -0.0488 (180deg=-0.362) USER MOD Single : A 179 MET CE :methyl -156:sc= -0.845 (180deg=-1.73!) USER MOD Single : A 180 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 -0.113 -16.939 -6.591 1.00 0.00 N ATOM 238 CA LEU A 14 -0.499 -15.905 -7.559 1.00 0.00 C ATOM 239 C LEU A 14 -1.783 -15.166 -7.159 1.00 0.00 C ATOM 240 O LEU A 14 -1.824 -13.933 -7.187 1.00 0.00 O ATOM 241 CB LEU A 14 -0.669 -16.526 -8.951 1.00 0.00 C ATOM 242 CG LEU A 14 0.606 -17.107 -9.567 1.00 0.00 C ATOM 243 CD1 LEU A 14 0.588 -18.626 -9.502 1.00 0.00 C ATOM 244 CD2 LEU A 14 0.766 -16.639 -11.005 1.00 0.00 C ATOM 0 HA LEU A 14 0.304 -15.168 -7.574 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.416 -17.317 -8.889 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.065 -15.766 -9.624 1.00 0.00 H new ATOM 0 HG LEU A 14 1.458 -16.748 -8.990 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.503 -19.020 -9.945 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.522 -18.945 -8.462 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.274 -19.004 -10.053 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.678 -17.062 -11.426 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.091 -16.968 -11.592 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.826 -15.551 -11.029 1.00 0.00 H new ATOM 256 N THR A 15 -2.833 -15.915 -6.808 1.00 0.00 N ATOM 257 CA THR A 15 -4.119 -15.312 -6.425 1.00 0.00 C ATOM 258 C THR A 15 -3.931 -14.215 -5.379 1.00 0.00 C ATOM 259 O THR A 15 -4.419 -13.097 -5.548 1.00 0.00 O ATOM 260 CB THR A 15 -5.090 -16.372 -5.889 1.00 0.00 C ATOM 261 OG1 THR A 15 -4.636 -17.688 -6.182 1.00 0.00 O ATOM 262 CG2 THR A 15 -6.490 -16.234 -6.448 1.00 0.00 C ATOM 0 H THR A 15 -2.821 -16.935 -6.780 1.00 0.00 H new ATOM 0 HA THR A 15 -4.543 -14.867 -7.325 1.00 0.00 H new ATOM 0 HB THR A 15 -5.122 -16.205 -4.812 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.958 -17.954 -5.526 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.127 -17.013 -6.030 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.892 -15.256 -6.185 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.460 -16.334 -7.533 1.00 0.00 H new ATOM 270 N LEU A 16 -3.205 -14.535 -4.309 1.00 0.00 N ATOM 271 CA LEU A 16 -2.934 -13.570 -3.244 1.00 0.00 C ATOM 272 C LEU A 16 -2.164 -12.374 -3.799 1.00 0.00 C ATOM 273 O LEU A 16 -2.490 -11.225 -3.504 1.00 0.00 O ATOM 274 CB LEU A 16 -2.149 -14.229 -2.106 1.00 0.00 C ATOM 275 CG LEU A 16 -2.991 -14.671 -0.907 1.00 0.00 C ATOM 276 CD1 LEU A 16 -4.088 -15.629 -1.341 1.00 0.00 C ATOM 277 CD2 LEU A 16 -2.109 -15.318 0.147 1.00 0.00 C ATOM 0 H LEU A 16 -2.793 -15.456 -4.156 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.886 -13.219 -2.845 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.625 -15.099 -2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.388 -13.530 -1.758 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.462 -13.788 -0.475 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.673 -15.930 -0.472 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.738 -15.135 -2.063 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.641 -16.511 -1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.721 -15.627 0.994 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.612 -16.190 -0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.359 -14.602 0.484 1.00 0.00 H new ATOM 289 N ILE A 17 -1.155 -12.658 -4.630 1.00 0.00 N ATOM 290 CA ILE A 17 -0.355 -11.609 -5.259 1.00 0.00 C ATOM 291 C ILE A 17 -1.254 -10.707 -6.107 1.00 0.00 C ATOM 292 O ILE A 17 -1.218 -9.484 -5.980 1.00 0.00 O ATOM 293 CB ILE A 17 0.771 -12.208 -6.138 1.00 0.00 C ATOM 294 CG1 ILE A 17 1.876 -12.795 -5.259 1.00 0.00 C ATOM 295 CG2 ILE A 17 1.350 -11.158 -7.077 1.00 0.00 C ATOM 296 CD1 ILE A 17 2.833 -13.695 -6.011 1.00 0.00 C ATOM 0 H ILE A 17 -0.875 -13.606 -4.881 1.00 0.00 H new ATOM 0 HA ILE A 17 0.111 -11.021 -4.469 1.00 0.00 H new ATOM 0 HB ILE A 17 0.338 -13.005 -6.743 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.438 -11.980 -4.804 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.421 -13.361 -4.446 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.138 -11.606 -7.682 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.563 -10.779 -7.729 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.764 -10.336 -6.493 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.590 -14.075 -5.325 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.283 -14.531 -6.444 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.316 -13.128 -6.807 1.00 0.00 H new ATOM 308 N PHE A 18 -2.076 -11.322 -6.961 1.00 0.00 N ATOM 309 CA PHE A 18 -3.001 -10.573 -7.813 1.00 0.00 C ATOM 310 C PHE A 18 -3.955 -9.732 -6.961 1.00 0.00 C ATOM 311 O PHE A 18 -4.113 -8.528 -7.188 1.00 0.00 O ATOM 312 CB PHE A 18 -3.799 -11.532 -8.707 1.00 0.00 C ATOM 313 CG PHE A 18 -4.157 -10.952 -10.046 1.00 0.00 C ATOM 314 CD1 PHE A 18 -4.907 -9.789 -10.138 1.00 0.00 C ATOM 315 CD2 PHE A 18 -3.747 -11.573 -11.213 1.00 0.00 C ATOM 316 CE1 PHE A 18 -5.237 -9.258 -11.371 1.00 0.00 C ATOM 317 CE2 PHE A 18 -4.074 -11.046 -12.448 1.00 0.00 C ATOM 318 CZ PHE A 18 -4.821 -9.887 -12.527 1.00 0.00 C ATOM 0 H PHE A 18 -2.119 -12.334 -7.080 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.419 -9.904 -8.447 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.218 -12.442 -8.859 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.714 -11.821 -8.190 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.237 -9.293 -9.237 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.164 -12.481 -11.158 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.820 -8.351 -11.430 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.746 -11.540 -13.351 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.079 -9.474 -13.491 1.00 0.00 H new ATOM 328 N LEU A 19 -4.576 -10.375 -5.969 1.00 0.00 N ATOM 329 CA LEU A 19 -5.504 -9.695 -5.064 1.00 0.00 C ATOM 330 C LEU A 19 -4.814 -8.514 -4.379 1.00 0.00 C ATOM 331 O LEU A 19 -5.332 -7.393 -4.378 1.00 0.00 O ATOM 332 CB LEU A 19 -6.040 -10.677 -4.015 1.00 0.00 C ATOM 333 CG LEU A 19 -7.453 -11.207 -4.275 1.00 0.00 C ATOM 334 CD1 LEU A 19 -7.493 -12.028 -5.554 1.00 0.00 C ATOM 335 CD2 LEU A 19 -7.933 -12.039 -3.096 1.00 0.00 C ATOM 0 H LEU A 19 -4.452 -11.368 -5.772 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.342 -9.316 -5.649 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.358 -11.525 -3.953 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.027 -10.186 -3.042 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.121 -10.354 -4.394 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.506 -12.395 -5.719 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.191 -11.405 -6.396 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.811 -12.874 -5.465 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.939 -12.408 -3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.259 -12.883 -2.948 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.945 -11.423 -2.197 1.00 0.00 H new ATOM 347 N ILE A 20 -3.634 -8.770 -3.810 1.00 0.00 N ATOM 348 CA ILE A 20 -2.868 -7.727 -3.138 1.00 0.00 C ATOM 349 C ILE A 20 -2.482 -6.620 -4.118 1.00 0.00 C ATOM 350 O ILE A 20 -2.579 -5.442 -3.792 1.00 0.00 O ATOM 351 CB ILE A 20 -1.604 -8.298 -2.438 1.00 0.00 C ATOM 352 CG1 ILE A 20 -1.455 -7.686 -1.045 1.00 0.00 C ATOM 353 CG2 ILE A 20 -0.340 -8.054 -3.255 1.00 0.00 C ATOM 354 CD1 ILE A 20 -2.191 -8.452 0.033 1.00 0.00 C ATOM 0 H ILE A 20 -3.192 -9.689 -3.803 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.509 -7.302 -2.366 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.735 -9.377 -2.351 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.397 -7.640 -0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.823 -6.660 -1.066 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.519 -8.469 -2.729 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.437 -8.536 -4.228 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.197 -6.982 -3.393 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.041 -7.961 0.995 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.255 -8.476 -0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.807 -9.471 0.082 1.00 0.00 H new ATOM 366 N LEU A 21 -2.064 -7.006 -5.327 1.00 0.00 N ATOM 367 CA LEU A 21 -1.683 -6.037 -6.357 1.00 0.00 C ATOM 368 C LEU A 21 -2.828 -5.059 -6.621 1.00 0.00 C ATOM 369 O LEU A 21 -2.618 -3.842 -6.680 1.00 0.00 O ATOM 370 CB LEU A 21 -1.292 -6.757 -7.652 1.00 0.00 C ATOM 371 CG LEU A 21 0.145 -7.278 -7.692 1.00 0.00 C ATOM 372 CD1 LEU A 21 0.279 -8.396 -8.712 1.00 0.00 C ATOM 373 CD2 LEU A 21 1.111 -6.149 -8.010 1.00 0.00 C ATOM 0 H LEU A 21 -1.981 -7.981 -5.616 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.821 -5.475 -5.997 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.971 -7.596 -7.803 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.438 -6.074 -8.489 1.00 0.00 H new ATOM 0 HG LEU A 21 0.393 -7.678 -6.709 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.308 -8.754 -8.726 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.387 -9.216 -8.443 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.012 -8.021 -9.700 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.129 -6.537 -8.035 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.863 -5.720 -8.981 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.035 -5.378 -7.243 1.00 0.00 H new ATOM 385 N ALA A 22 -4.042 -5.595 -6.762 1.00 0.00 N ATOM 386 CA ALA A 22 -5.221 -4.766 -6.998 1.00 0.00 C ATOM 387 C ALA A 22 -5.478 -3.844 -5.802 1.00 0.00 C ATOM 388 O ALA A 22 -5.636 -2.631 -5.964 1.00 0.00 O ATOM 389 CB ALA A 22 -6.435 -5.641 -7.277 1.00 0.00 C ATOM 0 H ALA A 22 -4.232 -6.596 -6.717 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.039 -4.143 -7.873 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.306 -5.010 -7.451 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.248 -6.252 -8.160 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.621 -6.289 -6.420 1.00 0.00 H new ATOM 395 N SER A 23 -5.497 -4.428 -4.598 1.00 0.00 N ATOM 396 CA SER A 23 -5.717 -3.658 -3.368 1.00 0.00 C ATOM 397 C SER A 23 -4.676 -2.544 -3.236 1.00 0.00 C ATOM 398 O SER A 23 -5.022 -1.380 -3.024 1.00 0.00 O ATOM 399 CB SER A 23 -5.658 -4.578 -2.144 1.00 0.00 C ATOM 400 OG SER A 23 -6.602 -4.181 -1.161 1.00 0.00 O ATOM 0 H SER A 23 -5.363 -5.428 -4.449 1.00 0.00 H new ATOM 0 HA SER A 23 -6.707 -3.205 -3.422 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.855 -5.606 -2.448 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.655 -4.558 -1.718 1.00 0.00 H new ATOM 0 HG SER A 23 -6.546 -4.785 -0.391 1.00 0.00 H new ATOM 406 N VAL A 24 -3.403 -2.911 -3.389 1.00 0.00 N ATOM 407 CA VAL A 24 -2.302 -1.950 -3.316 1.00 0.00 C ATOM 408 C VAL A 24 -2.473 -0.871 -4.380 1.00 0.00 C ATOM 409 O VAL A 24 -2.238 0.308 -4.122 1.00 0.00 O ATOM 410 CB VAL A 24 -0.928 -2.639 -3.495 1.00 0.00 C ATOM 411 CG1 VAL A 24 0.197 -1.613 -3.516 1.00 0.00 C ATOM 412 CG2 VAL A 24 -0.692 -3.661 -2.392 1.00 0.00 C ATOM 0 H VAL A 24 -3.108 -3.871 -3.565 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.329 -1.497 -2.325 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.935 -3.158 -4.453 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.152 -2.123 -3.643 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.043 -0.921 -4.344 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.203 -1.060 -2.577 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.279 -4.134 -2.536 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.712 -3.162 -1.423 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.474 -4.420 -2.426 1.00 0.00 H new ATOM 422 N THR A 25 -2.907 -1.282 -5.575 1.00 0.00 N ATOM 423 CA THR A 25 -3.138 -0.346 -6.675 1.00 0.00 C ATOM 424 C THR A 25 -4.182 0.692 -6.268 1.00 0.00 C ATOM 425 O THR A 25 -3.956 1.898 -6.396 1.00 0.00 O ATOM 426 CB THR A 25 -3.595 -1.093 -7.934 1.00 0.00 C ATOM 427 OG1 THR A 25 -2.616 -2.032 -8.343 1.00 0.00 O ATOM 428 CG2 THR A 25 -3.861 -0.183 -9.111 1.00 0.00 C ATOM 0 H THR A 25 -3.105 -2.256 -5.804 1.00 0.00 H new ATOM 0 HA THR A 25 -2.201 0.163 -6.900 1.00 0.00 H new ATOM 0 HB THR A 25 -4.527 -1.582 -7.651 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.853 -2.921 -8.004 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.180 -0.778 -9.966 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.645 0.528 -8.851 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.950 0.358 -9.366 1.00 0.00 H new ATOM 436 N TRP A 26 -5.318 0.218 -5.747 1.00 0.00 N ATOM 437 CA TRP A 26 -6.375 1.118 -5.291 1.00 0.00 C ATOM 438 C TRP A 26 -5.856 1.992 -4.150 1.00 0.00 C ATOM 439 O TRP A 26 -6.069 3.205 -4.140 1.00 0.00 O ATOM 440 CB TRP A 26 -7.611 0.332 -4.841 1.00 0.00 C ATOM 441 CG TRP A 26 -8.828 1.195 -4.673 1.00 0.00 C ATOM 442 CD1 TRP A 26 -9.191 1.893 -3.555 1.00 0.00 C ATOM 443 CD2 TRP A 26 -9.841 1.456 -5.654 1.00 0.00 C ATOM 444 NE1 TRP A 26 -10.366 2.571 -3.782 1.00 0.00 N ATOM 445 CE2 TRP A 26 -10.784 2.319 -5.063 1.00 0.00 C ATOM 446 CE3 TRP A 26 -10.040 1.045 -6.976 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -11.907 2.776 -5.748 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -11.156 1.499 -7.654 1.00 0.00 C ATOM 449 CH2 TRP A 26 -12.077 2.358 -7.039 1.00 0.00 C ATOM 0 H TRP A 26 -5.526 -0.774 -5.632 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.669 1.756 -6.125 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -7.824 -0.448 -5.572 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -7.393 -0.167 -3.897 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -8.636 1.910 -2.629 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -10.848 3.165 -3.107 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -9.334 0.385 -7.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.619 3.437 -5.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -11.321 1.187 -8.675 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -12.938 2.697 -7.596 1.00 0.00 H new ATOM 460 N LEU A 27 -5.150 1.368 -3.200 1.00 0.00 N ATOM 461 CA LEU A 27 -4.573 2.093 -2.067 1.00 0.00 C ATOM 462 C LEU A 27 -3.645 3.204 -2.568 1.00 0.00 C ATOM 463 O LEU A 27 -3.700 4.337 -2.089 1.00 0.00 O ATOM 464 CB LEU A 27 -3.806 1.133 -1.152 1.00 0.00 C ATOM 465 CG LEU A 27 -3.473 1.686 0.235 1.00 0.00 C ATOM 466 CD1 LEU A 27 -4.135 0.852 1.318 1.00 0.00 C ATOM 467 CD2 LEU A 27 -1.968 1.729 0.445 1.00 0.00 C ATOM 0 H LEU A 27 -4.966 0.365 -3.195 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.383 2.544 -1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.394 0.223 -1.032 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.877 0.850 -1.646 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.861 2.703 0.299 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.885 1.262 2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.216 0.871 1.182 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.779 -0.176 1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.750 2.125 1.437 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.560 0.722 0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.514 2.371 -0.310 1.00 0.00 H new ATOM 479 N LEU A 28 -2.810 2.869 -3.556 1.00 0.00 N ATOM 480 CA LEU A 28 -1.883 3.829 -4.155 1.00 0.00 C ATOM 481 C LEU A 28 -2.662 4.972 -4.807 1.00 0.00 C ATOM 482 O LEU A 28 -2.380 6.149 -4.561 1.00 0.00 O ATOM 483 CB LEU A 28 -0.994 3.129 -5.191 1.00 0.00 C ATOM 484 CG LEU A 28 0.395 3.742 -5.384 1.00 0.00 C ATOM 485 CD1 LEU A 28 1.478 2.743 -5.007 1.00 0.00 C ATOM 486 CD2 LEU A 28 0.575 4.200 -6.822 1.00 0.00 C ATOM 0 H LEU A 28 -2.759 1.933 -3.959 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.246 4.242 -3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.875 2.086 -4.897 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.511 3.133 -6.151 1.00 0.00 H new ATOM 0 HG LEU A 28 0.483 4.608 -4.728 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.458 3.197 -5.151 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.361 2.456 -3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.392 1.858 -5.638 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.567 4.634 -6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.467 3.347 -7.492 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.180 4.948 -7.063 1.00 0.00 H new ATOM 498 N SER A 29 -3.667 4.614 -5.615 1.00 0.00 N ATOM 499 CA SER A 29 -4.513 5.610 -6.276 1.00 0.00 C ATOM 500 C SER A 29 -5.144 6.527 -5.229 1.00 0.00 C ATOM 501 O SER A 29 -5.096 7.755 -5.350 1.00 0.00 O ATOM 502 CB SER A 29 -5.603 4.929 -7.109 1.00 0.00 C ATOM 503 OG SER A 29 -5.821 5.622 -8.329 1.00 0.00 O ATOM 0 H SER A 29 -3.912 3.646 -5.825 1.00 0.00 H new ATOM 0 HA SER A 29 -3.893 6.204 -6.947 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.315 3.899 -7.319 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.531 4.890 -6.538 1.00 0.00 H new ATOM 0 HG SER A 29 -6.520 5.167 -8.843 1.00 0.00 H new ATOM 509 N SER A 30 -5.705 5.918 -4.180 1.00 0.00 N ATOM 510 CA SER A 30 -6.312 6.678 -3.087 1.00 0.00 C ATOM 511 C SER A 30 -5.254 7.566 -2.433 1.00 0.00 C ATOM 512 O SER A 30 -5.498 8.741 -2.152 1.00 0.00 O ATOM 513 CB SER A 30 -6.928 5.734 -2.050 1.00 0.00 C ATOM 514 OG SER A 30 -8.225 6.169 -1.672 1.00 0.00 O ATOM 0 H SER A 30 -5.751 4.905 -4.066 1.00 0.00 H new ATOM 0 HA SER A 30 -7.108 7.304 -3.491 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.984 4.725 -2.459 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.286 5.686 -1.170 1.00 0.00 H new ATOM 0 HG SER A 30 -8.598 5.549 -1.011 1.00 0.00 H new ATOM 520 N PHE A 31 -4.066 6.991 -2.226 1.00 0.00 N ATOM 521 CA PHE A 31 -2.935 7.708 -1.638 1.00 0.00 C ATOM 522 C PHE A 31 -2.608 8.953 -2.464 1.00 0.00 C ATOM 523 O PHE A 31 -2.448 10.046 -1.919 1.00 0.00 O ATOM 524 CB PHE A 31 -1.713 6.782 -1.572 1.00 0.00 C ATOM 525 CG PHE A 31 -0.639 7.242 -0.624 1.00 0.00 C ATOM 526 CD1 PHE A 31 -0.655 6.847 0.704 1.00 0.00 C ATOM 527 CD2 PHE A 31 0.389 8.059 -1.064 1.00 0.00 C ATOM 528 CE1 PHE A 31 0.334 7.261 1.576 1.00 0.00 C ATOM 529 CE2 PHE A 31 1.382 8.475 -0.198 1.00 0.00 C ATOM 530 CZ PHE A 31 1.355 8.076 1.124 1.00 0.00 C ATOM 0 H PHE A 31 -3.863 6.019 -2.461 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.201 8.022 -0.629 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -2.042 5.786 -1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.286 6.692 -2.571 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.449 6.208 1.062 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.415 8.375 -2.096 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.309 6.948 2.609 1.00 0.00 H new ATOM 0 HE2 PHE A 31 2.178 9.111 -0.554 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.130 8.400 1.803 1.00 0.00 H new ATOM 540 N VAL A 32 -2.526 8.779 -3.785 1.00 0.00 N ATOM 541 CA VAL A 32 -2.236 9.889 -4.695 1.00 0.00 C ATOM 542 C VAL A 32 -3.376 10.912 -4.695 1.00 0.00 C ATOM 543 O VAL A 32 -3.136 12.117 -4.662 1.00 0.00 O ATOM 544 CB VAL A 32 -1.989 9.390 -6.138 1.00 0.00 C ATOM 545 CG1 VAL A 32 -1.876 10.558 -7.106 1.00 0.00 C ATOM 546 CG2 VAL A 32 -0.737 8.528 -6.199 1.00 0.00 C ATOM 0 H VAL A 32 -2.656 7.880 -4.248 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.327 10.369 -4.333 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.844 8.783 -6.435 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.702 10.180 -8.114 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.800 11.135 -7.089 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.044 11.197 -6.810 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.580 8.186 -7.222 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.124 9.113 -5.876 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.857 7.666 -5.543 1.00 0.00 H new ATOM 556 N ALA A 33 -4.618 10.423 -4.726 1.00 0.00 N ATOM 557 CA ALA A 33 -5.793 11.296 -4.719 1.00 0.00 C ATOM 558 C ALA A 33 -5.895 12.086 -3.409 1.00 0.00 C ATOM 559 O ALA A 33 -6.261 13.264 -3.412 1.00 0.00 O ATOM 560 CB ALA A 33 -7.056 10.475 -4.947 1.00 0.00 C ATOM 0 H ALA A 33 -4.835 9.427 -4.756 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.685 12.015 -5.531 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -7.924 11.134 -4.940 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -6.992 9.969 -5.910 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.156 9.734 -4.154 1.00 0.00 H new ATOM 566 N TRP A 34 -5.581 11.420 -2.294 1.00 0.00 N ATOM 567 CA TRP A 34 -5.637 12.037 -0.964 1.00 0.00 C ATOM 568 C TRP A 34 -4.861 13.360 -0.907 1.00 0.00 C ATOM 569 O TRP A 34 -3.964 13.607 -1.713 1.00 0.00 O ATOM 570 CB TRP A 34 -5.086 11.068 0.087 1.00 0.00 C ATOM 571 CG TRP A 34 -5.952 10.951 1.303 1.00 0.00 C ATOM 572 CD1 TRP A 34 -5.651 11.364 2.570 1.00 0.00 C ATOM 573 CD2 TRP A 34 -7.262 10.378 1.367 1.00 0.00 C ATOM 574 NE1 TRP A 34 -6.697 11.083 3.418 1.00 0.00 N ATOM 575 CE2 TRP A 34 -7.697 10.478 2.702 1.00 0.00 C ATOM 576 CE3 TRP A 34 -8.110 9.792 0.423 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -8.943 10.011 3.114 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -9.347 9.330 0.832 1.00 0.00 C ATOM 579 CH2 TRP A 34 -9.752 9.441 2.168 1.00 0.00 C ATOM 0 H TRP A 34 -5.283 10.445 -2.286 1.00 0.00 H new ATOM 0 HA TRP A 34 -6.683 12.258 -0.752 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -4.971 10.082 -0.364 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.092 11.398 0.389 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.727 11.841 2.863 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -6.724 11.291 4.416 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -7.804 9.702 -0.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -9.260 10.096 4.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -10.011 8.877 0.111 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -10.723 9.069 2.458 1.00 0.00 H new ATOM 850 N ILE A 160 5.479 13.414 -5.758 1.00 0.00 N ATOM 851 CA ILE A 160 4.751 12.204 -6.138 1.00 0.00 C ATOM 852 C ILE A 160 5.682 10.991 -6.131 1.00 0.00 C ATOM 853 O ILE A 160 5.299 9.907 -5.690 1.00 0.00 O ATOM 854 CB ILE A 160 4.084 12.343 -7.528 1.00 0.00 C ATOM 855 CG1 ILE A 160 3.024 11.256 -7.721 1.00 0.00 C ATOM 856 CG2 ILE A 160 5.119 12.277 -8.642 1.00 0.00 C ATOM 857 CD1 ILE A 160 1.632 11.693 -7.323 1.00 0.00 C ATOM 0 HA ILE A 160 3.963 12.059 -5.399 1.00 0.00 H new ATOM 0 HB ILE A 160 3.600 13.319 -7.574 1.00 0.00 H new ATOM 0 HG12 ILE A 160 3.015 10.950 -8.767 1.00 0.00 H new ATOM 0 HG13 ILE A 160 3.303 10.380 -7.135 1.00 0.00 H new ATOM 0 HG21 ILE A 160 4.622 12.377 -9.607 1.00 0.00 H new ATOM 0 HG22 ILE A 160 5.839 13.086 -8.519 1.00 0.00 H new ATOM 0 HG23 ILE A 160 5.639 11.320 -8.599 1.00 0.00 H new ATOM 0 HD11 ILE A 160 0.933 10.873 -7.486 1.00 0.00 H new ATOM 0 HD12 ILE A 160 1.625 11.971 -6.269 1.00 0.00 H new ATOM 0 HD13 ILE A 160 1.333 12.550 -7.926 1.00 0.00 H new ATOM 869 N VAL A 161 6.917 11.190 -6.603 1.00 0.00 N ATOM 870 CA VAL A 161 7.908 10.117 -6.631 1.00 0.00 C ATOM 871 C VAL A 161 8.141 9.579 -5.221 1.00 0.00 C ATOM 872 O VAL A 161 8.072 8.373 -4.993 1.00 0.00 O ATOM 873 CB VAL A 161 9.251 10.593 -7.231 1.00 0.00 C ATOM 874 CG1 VAL A 161 10.298 9.490 -7.152 1.00 0.00 C ATOM 875 CG2 VAL A 161 9.065 11.044 -8.673 1.00 0.00 C ATOM 0 H VAL A 161 7.250 12.082 -6.969 1.00 0.00 H new ATOM 0 HA VAL A 161 7.514 9.325 -7.268 1.00 0.00 H new ATOM 0 HB VAL A 161 9.601 11.443 -6.645 1.00 0.00 H new ATOM 0 HG11 VAL A 161 11.235 9.847 -7.580 1.00 0.00 H new ATOM 0 HG12 VAL A 161 10.457 9.213 -6.110 1.00 0.00 H new ATOM 0 HG13 VAL A 161 9.952 8.620 -7.710 1.00 0.00 H new ATOM 0 HG21 VAL A 161 10.022 11.375 -9.077 1.00 0.00 H new ATOM 0 HG22 VAL A 161 8.688 10.213 -9.269 1.00 0.00 H new ATOM 0 HG23 VAL A 161 8.352 11.868 -8.708 1.00 0.00 H new ATOM 885 N ALA A 162 8.387 10.485 -4.272 1.00 0.00 N ATOM 886 CA ALA A 162 8.598 10.097 -2.878 1.00 0.00 C ATOM 887 C ALA A 162 7.330 9.464 -2.299 1.00 0.00 C ATOM 888 O ALA A 162 7.377 8.382 -1.708 1.00 0.00 O ATOM 889 CB ALA A 162 9.022 11.304 -2.052 1.00 0.00 C ATOM 0 H ALA A 162 8.445 11.489 -4.444 1.00 0.00 H new ATOM 0 HA ALA A 162 9.396 9.356 -2.840 1.00 0.00 H new ATOM 0 HB1 ALA A 162 9.176 11.000 -1.016 1.00 0.00 H new ATOM 0 HB2 ALA A 162 9.951 11.711 -2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 162 8.244 12.066 -2.095 1.00 0.00 H new ATOM 895 N GLY A 163 6.195 10.144 -2.496 1.00 0.00 N ATOM 896 CA GLY A 163 4.916 9.643 -2.016 1.00 0.00 C ATOM 897 C GLY A 163 4.636 8.240 -2.508 1.00 0.00 C ATOM 898 O GLY A 163 4.267 7.374 -1.725 1.00 0.00 O ATOM 0 H GLY A 163 6.143 11.039 -2.983 1.00 0.00 H new ATOM 0 HA2 GLY A 163 4.909 9.653 -0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 163 4.119 10.309 -2.346 1.00 0.00 H new ATOM 902 N GLN A 164 4.834 8.017 -3.807 1.00 0.00 N ATOM 903 CA GLN A 164 4.627 6.701 -4.413 1.00 0.00 C ATOM 904 C GLN A 164 5.713 5.720 -3.957 1.00 0.00 C ATOM 905 O GLN A 164 5.437 4.548 -3.696 1.00 0.00 O ATOM 906 CB GLN A 164 4.624 6.808 -5.942 1.00 0.00 C ATOM 907 CG GLN A 164 3.394 6.193 -6.595 1.00 0.00 C ATOM 908 CD GLN A 164 3.739 5.268 -7.747 1.00 0.00 C ATOM 909 OE1 GLN A 164 4.192 4.147 -7.542 1.00 0.00 O ATOM 910 NE2 GLN A 164 3.520 5.731 -8.969 1.00 0.00 N ATOM 0 H GLN A 164 5.139 8.735 -4.464 1.00 0.00 H new ATOM 0 HA GLN A 164 3.658 6.325 -4.086 1.00 0.00 H new ATOM 0 HB2 GLN A 164 4.687 7.859 -6.224 1.00 0.00 H new ATOM 0 HB3 GLN A 164 5.516 6.319 -6.334 1.00 0.00 H new ATOM 0 HG2 GLN A 164 2.830 5.637 -5.846 1.00 0.00 H new ATOM 0 HG3 GLN A 164 2.744 6.990 -6.957 1.00 0.00 H new ATOM 0 HE21 GLN A 164 3.142 6.669 -9.099 1.00 0.00 H new ATOM 0 HE22 GLN A 164 3.729 5.149 -9.780 1.00 0.00 H new ATOM 919 N LEU A 165 6.951 6.208 -3.865 1.00 0.00 N ATOM 920 CA LEU A 165 8.081 5.382 -3.439 1.00 0.00 C ATOM 921 C LEU A 165 7.853 4.796 -2.043 1.00 0.00 C ATOM 922 O LEU A 165 8.106 3.613 -1.820 1.00 0.00 O ATOM 923 CB LEU A 165 9.374 6.204 -3.457 1.00 0.00 C ATOM 924 CG LEU A 165 10.640 5.436 -3.072 1.00 0.00 C ATOM 925 CD1 LEU A 165 11.741 5.677 -4.092 1.00 0.00 C ATOM 926 CD2 LEU A 165 11.105 5.840 -1.684 1.00 0.00 C ATOM 0 H LEU A 165 7.197 7.174 -4.081 1.00 0.00 H new ATOM 0 HA LEU A 165 8.170 4.553 -4.141 1.00 0.00 H new ATOM 0 HB2 LEU A 165 9.509 6.617 -4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 165 9.259 7.047 -2.776 1.00 0.00 H new ATOM 0 HG LEU A 165 10.407 4.371 -3.062 1.00 0.00 H new ATOM 0 HD11 LEU A 165 12.634 5.123 -3.802 1.00 0.00 H new ATOM 0 HD12 LEU A 165 11.408 5.340 -5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 165 11.972 6.741 -4.133 1.00 0.00 H new ATOM 0 HD21 LEU A 165 12.006 5.284 -1.426 1.00 0.00 H new ATOM 0 HD22 LEU A 165 11.321 6.908 -1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 165 10.322 5.618 -0.959 1.00 0.00 H new ATOM 938 N ILE A 166 7.379 5.630 -1.110 1.00 0.00 N ATOM 939 CA ILE A 166 7.123 5.190 0.269 1.00 0.00 C ATOM 940 C ILE A 166 6.398 3.834 0.311 1.00 0.00 C ATOM 941 O ILE A 166 6.952 2.847 0.807 1.00 0.00 O ATOM 942 CB ILE A 166 6.311 6.247 1.060 1.00 0.00 C ATOM 943 CG1 ILE A 166 7.191 7.459 1.390 1.00 0.00 C ATOM 944 CG2 ILE A 166 5.732 5.648 2.336 1.00 0.00 C ATOM 945 CD1 ILE A 166 8.282 7.167 2.400 1.00 0.00 C ATOM 0 H ILE A 166 7.165 6.612 -1.283 1.00 0.00 H new ATOM 0 HA ILE A 166 8.097 5.072 0.744 1.00 0.00 H new ATOM 0 HB ILE A 166 5.482 6.576 0.434 1.00 0.00 H new ATOM 0 HG12 ILE A 166 7.649 7.825 0.471 1.00 0.00 H new ATOM 0 HG13 ILE A 166 6.560 8.261 1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 166 5.167 6.411 2.872 1.00 0.00 H new ATOM 0 HG22 ILE A 166 5.072 4.819 2.082 1.00 0.00 H new ATOM 0 HG23 ILE A 166 6.543 5.286 2.968 1.00 0.00 H new ATOM 0 HD11 ILE A 166 8.862 8.072 2.581 1.00 0.00 H new ATOM 0 HD12 ILE A 166 7.832 6.831 3.334 1.00 0.00 H new ATOM 0 HD13 ILE A 166 8.938 6.388 2.012 1.00 0.00 H new ATOM 957 N PRO A 167 5.155 3.754 -0.218 1.00 0.00 N ATOM 958 CA PRO A 167 4.388 2.504 -0.235 1.00 0.00 C ATOM 959 C PRO A 167 5.098 1.402 -1.020 1.00 0.00 C ATOM 960 O PRO A 167 4.990 0.229 -0.676 1.00 0.00 O ATOM 961 CB PRO A 167 3.062 2.885 -0.907 1.00 0.00 C ATOM 962 CG PRO A 167 3.338 4.158 -1.626 1.00 0.00 C ATOM 963 CD PRO A 167 4.412 4.858 -0.843 1.00 0.00 C ATOM 0 HA PRO A 167 4.256 2.099 0.768 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.733 2.107 -1.596 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.270 3.014 -0.169 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.665 3.965 -2.648 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.440 4.772 -1.689 1.00 0.00 H new ATOM 0 HD2 PRO A 167 5.053 5.458 -1.489 1.00 0.00 H new ATOM 0 HD3 PRO A 167 3.991 5.532 -0.097 1.00 0.00 H new ATOM 971 N TRP A 168 5.841 1.784 -2.063 1.00 0.00 N ATOM 972 CA TRP A 168 6.580 0.813 -2.870 1.00 0.00 C ATOM 973 C TRP A 168 7.646 0.119 -2.016 1.00 0.00 C ATOM 974 O TRP A 168 7.675 -1.113 -1.915 1.00 0.00 O ATOM 975 CB TRP A 168 7.226 1.502 -4.078 1.00 0.00 C ATOM 976 CG TRP A 168 8.013 0.568 -4.948 1.00 0.00 C ATOM 977 CD1 TRP A 168 7.531 -0.209 -5.961 1.00 0.00 C ATOM 978 CD2 TRP A 168 9.420 0.312 -4.878 1.00 0.00 C ATOM 979 NE1 TRP A 168 8.553 -0.935 -6.525 1.00 0.00 N ATOM 980 CE2 TRP A 168 9.723 -0.632 -5.878 1.00 0.00 C ATOM 981 CE3 TRP A 168 10.455 0.788 -4.067 1.00 0.00 C ATOM 982 CZ2 TRP A 168 11.015 -1.107 -6.089 1.00 0.00 C ATOM 983 CZ3 TRP A 168 11.738 0.316 -4.277 1.00 0.00 C ATOM 984 CH2 TRP A 168 12.008 -0.623 -5.281 1.00 0.00 C ATOM 0 H TRP A 168 5.945 2.752 -2.366 1.00 0.00 H new ATOM 0 HA TRP A 168 5.882 0.060 -3.236 1.00 0.00 H new ATOM 0 HB2 TRP A 168 6.447 1.974 -4.677 1.00 0.00 H new ATOM 0 HB3 TRP A 168 7.883 2.297 -3.725 1.00 0.00 H new ATOM 0 HD1 TRP A 168 6.498 -0.248 -6.274 1.00 0.00 H new ATOM 0 HE1 TRP A 168 8.456 -1.592 -7.299 1.00 0.00 H new ATOM 0 HE3 TRP A 168 10.256 1.512 -3.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 11.226 -1.831 -6.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 12.545 0.677 -3.657 1.00 0.00 H new ATOM 0 HH2 TRP A 168 13.020 -0.972 -5.420 1.00 0.00 H new ATOM 995 N LEU A 169 8.507 0.922 -1.385 1.00 0.00 N ATOM 996 CA LEU A 169 9.561 0.396 -0.520 1.00 0.00 C ATOM 997 C LEU A 169 8.960 -0.471 0.586 1.00 0.00 C ATOM 998 O LEU A 169 9.480 -1.542 0.893 1.00 0.00 O ATOM 999 CB LEU A 169 10.378 1.541 0.089 1.00 0.00 C ATOM 1000 CG LEU A 169 11.853 1.220 0.337 1.00 0.00 C ATOM 1001 CD1 LEU A 169 12.658 1.408 -0.937 1.00 0.00 C ATOM 1002 CD2 LEU A 169 12.409 2.093 1.450 1.00 0.00 C ATOM 0 H LEU A 169 8.493 1.939 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 169 10.226 -0.221 -1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 169 10.316 2.404 -0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 169 9.920 1.831 1.035 1.00 0.00 H new ATOM 0 HG LEU A 169 11.931 0.178 0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 169 13.705 1.176 -0.743 1.00 0.00 H new ATOM 0 HD12 LEU A 169 12.276 0.742 -1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 169 12.572 2.441 -1.273 1.00 0.00 H new ATOM 0 HD21 LEU A 169 13.459 1.851 1.612 1.00 0.00 H new ATOM 0 HD22 LEU A 169 12.318 3.142 1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 169 11.849 1.913 2.368 1.00 0.00 H new ATOM 1014 N VAL A 170 7.851 -0.006 1.164 1.00 0.00 N ATOM 1015 CA VAL A 170 7.162 -0.750 2.221 1.00 0.00 C ATOM 1016 C VAL A 170 6.526 -2.029 1.661 1.00 0.00 C ATOM 1017 O VAL A 170 6.506 -3.067 2.322 1.00 0.00 O ATOM 1018 CB VAL A 170 6.071 0.112 2.896 1.00 0.00 C ATOM 1019 CG1 VAL A 170 5.297 -0.696 3.927 1.00 0.00 C ATOM 1020 CG2 VAL A 170 6.684 1.345 3.541 1.00 0.00 C ATOM 0 H VAL A 170 7.411 0.881 0.919 1.00 0.00 H new ATOM 0 HA VAL A 170 7.909 -1.017 2.968 1.00 0.00 H new ATOM 0 HB VAL A 170 5.373 0.435 2.123 1.00 0.00 H new ATOM 0 HG11 VAL A 170 4.536 -0.066 4.387 1.00 0.00 H new ATOM 0 HG12 VAL A 170 4.819 -1.545 3.439 1.00 0.00 H new ATOM 0 HG13 VAL A 170 5.981 -1.057 4.695 1.00 0.00 H new ATOM 0 HG21 VAL A 170 5.899 1.938 4.010 1.00 0.00 H new ATOM 0 HG22 VAL A 170 7.408 1.039 4.296 1.00 0.00 H new ATOM 0 HG23 VAL A 170 7.185 1.943 2.780 1.00 0.00 H new ATOM 1030 N ALA A 171 6.012 -1.942 0.434 1.00 0.00 N ATOM 1031 CA ALA A 171 5.381 -3.080 -0.228 1.00 0.00 C ATOM 1032 C ALA A 171 6.370 -4.227 -0.438 1.00 0.00 C ATOM 1033 O ALA A 171 6.043 -5.380 -0.166 1.00 0.00 O ATOM 1034 CB ALA A 171 4.780 -2.644 -1.557 1.00 0.00 C ATOM 0 H ALA A 171 6.022 -1.088 -0.124 1.00 0.00 H new ATOM 0 HA ALA A 171 4.585 -3.447 0.420 1.00 0.00 H new ATOM 0 HB1 ALA A 171 4.312 -3.500 -2.043 1.00 0.00 H new ATOM 0 HB2 ALA A 171 4.031 -1.872 -1.382 1.00 0.00 H new ATOM 0 HB3 ALA A 171 5.566 -2.248 -2.199 1.00 0.00 H new ATOM 1040 N LEU A 172 7.576 -3.904 -0.922 1.00 0.00 N ATOM 1041 CA LEU A 172 8.616 -4.916 -1.168 1.00 0.00 C ATOM 1042 C LEU A 172 8.607 -6.004 -0.084 1.00 0.00 C ATOM 1043 O LEU A 172 8.334 -7.174 -0.375 1.00 0.00 O ATOM 1044 CB LEU A 172 9.999 -4.257 -1.250 1.00 0.00 C ATOM 1045 CG LEU A 172 10.566 -4.116 -2.664 1.00 0.00 C ATOM 1046 CD1 LEU A 172 10.020 -2.869 -3.337 1.00 0.00 C ATOM 1047 CD2 LEU A 172 12.084 -4.075 -2.624 1.00 0.00 C ATOM 0 H LEU A 172 7.857 -2.951 -1.152 1.00 0.00 H new ATOM 0 HA LEU A 172 8.396 -5.392 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 172 9.940 -3.267 -0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 172 10.699 -4.840 -0.651 1.00 0.00 H new ATOM 0 HG LEU A 172 10.257 -4.984 -3.246 1.00 0.00 H new ATOM 0 HD11 LEU A 172 10.435 -2.786 -4.342 1.00 0.00 H new ATOM 0 HD12 LEU A 172 8.934 -2.934 -3.397 1.00 0.00 H new ATOM 0 HD13 LEU A 172 10.299 -1.990 -2.756 1.00 0.00 H new ATOM 0 HD21 LEU A 172 12.472 -3.974 -3.638 1.00 0.00 H new ATOM 0 HD22 LEU A 172 12.409 -3.225 -2.025 1.00 0.00 H new ATOM 0 HD23 LEU A 172 12.461 -4.997 -2.181 1.00 0.00 H new ATOM 1059 N PRO A 173 8.889 -5.638 1.188 1.00 0.00 N ATOM 1060 CA PRO A 173 8.886 -6.600 2.294 1.00 0.00 C ATOM 1061 C PRO A 173 7.502 -7.217 2.504 1.00 0.00 C ATOM 1062 O PRO A 173 7.387 -8.422 2.722 1.00 0.00 O ATOM 1063 CB PRO A 173 9.310 -5.772 3.514 1.00 0.00 C ATOM 1064 CG PRO A 173 9.041 -4.355 3.138 1.00 0.00 C ATOM 1065 CD PRO A 173 9.211 -4.275 1.646 1.00 0.00 C ATOM 0 HA PRO A 173 9.552 -7.442 2.105 1.00 0.00 H new ATOM 0 HB2 PRO A 173 8.744 -6.058 4.400 1.00 0.00 H new ATOM 0 HB3 PRO A 173 10.364 -5.924 3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 173 8.034 -4.059 3.431 1.00 0.00 H new ATOM 0 HG3 PRO A 173 9.731 -3.680 3.645 1.00 0.00 H new ATOM 0 HD2 PRO A 173 8.543 -3.535 1.205 1.00 0.00 H new ATOM 0 HD3 PRO A 173 10.227 -3.990 1.373 1.00 0.00 H new ATOM 1073 N ILE A 174 6.452 -6.389 2.409 1.00 0.00 N ATOM 1074 CA ILE A 174 5.074 -6.870 2.561 1.00 0.00 C ATOM 1075 C ILE A 174 4.829 -8.077 1.656 1.00 0.00 C ATOM 1076 O ILE A 174 4.316 -9.103 2.101 1.00 0.00 O ATOM 1077 CB ILE A 174 4.041 -5.761 2.249 1.00 0.00 C ATOM 1078 CG1 ILE A 174 4.034 -4.712 3.367 1.00 0.00 C ATOM 1079 CG2 ILE A 174 2.646 -6.348 2.067 1.00 0.00 C ATOM 1080 CD1 ILE A 174 3.626 -5.265 4.717 1.00 0.00 C ATOM 0 H ILE A 174 6.531 -5.388 2.229 1.00 0.00 H new ATOM 0 HA ILE A 174 4.945 -7.166 3.602 1.00 0.00 H new ATOM 0 HB ILE A 174 4.331 -5.280 1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 174 5.029 -4.274 3.449 1.00 0.00 H new ATOM 0 HG13 ILE A 174 3.353 -3.906 3.093 1.00 0.00 H new ATOM 0 HG21 ILE A 174 1.940 -5.547 1.849 1.00 0.00 H new ATOM 0 HG22 ILE A 174 2.655 -7.059 1.241 1.00 0.00 H new ATOM 0 HG23 ILE A 174 2.344 -6.859 2.981 1.00 0.00 H new ATOM 0 HD11 ILE A 174 3.644 -4.466 5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 174 2.619 -5.677 4.652 1.00 0.00 H new ATOM 0 HD13 ILE A 174 4.321 -6.051 5.013 1.00 0.00 H new ATOM 1092 N MET A 175 5.228 -7.952 0.388 1.00 0.00 N ATOM 1093 CA MET A 175 5.080 -9.041 -0.575 1.00 0.00 C ATOM 1094 C MET A 175 5.775 -10.291 -0.043 1.00 0.00 C ATOM 1095 O MET A 175 5.175 -11.368 0.023 1.00 0.00 O ATOM 1096 CB MET A 175 5.669 -8.638 -1.931 1.00 0.00 C ATOM 1097 CG MET A 175 4.658 -8.001 -2.871 1.00 0.00 C ATOM 1098 SD MET A 175 5.441 -7.052 -4.188 1.00 0.00 S ATOM 1099 CE MET A 175 4.301 -5.680 -4.341 1.00 0.00 C ATOM 0 H MET A 175 5.655 -7.108 0.007 1.00 0.00 H new ATOM 0 HA MET A 175 4.020 -9.254 -0.713 1.00 0.00 H new ATOM 0 HB2 MET A 175 6.490 -7.940 -1.768 1.00 0.00 H new ATOM 0 HB3 MET A 175 6.092 -9.521 -2.410 1.00 0.00 H new ATOM 0 HG2 MET A 175 4.034 -8.780 -3.310 1.00 0.00 H new ATOM 0 HG3 MET A 175 3.998 -7.348 -2.300 1.00 0.00 H new ATOM 0 HE1 MET A 175 4.794 -4.853 -4.851 1.00 0.00 H new ATOM 0 HE2 MET A 175 3.429 -5.993 -4.916 1.00 0.00 H new ATOM 0 HE3 MET A 175 3.985 -5.357 -3.349 1.00 0.00 H new ATOM 1109 N LEU A 176 7.031 -10.127 0.379 1.00 0.00 N ATOM 1110 CA LEU A 176 7.794 -11.233 0.952 1.00 0.00 C ATOM 1111 C LEU A 176 7.031 -11.816 2.143 1.00 0.00 C ATOM 1112 O LEU A 176 6.957 -13.033 2.315 1.00 0.00 O ATOM 1113 CB LEU A 176 9.183 -10.755 1.390 1.00 0.00 C ATOM 1114 CG LEU A 176 10.087 -11.838 1.981 1.00 0.00 C ATOM 1115 CD1 LEU A 176 10.835 -12.568 0.878 1.00 0.00 C ATOM 1116 CD2 LEU A 176 11.065 -11.232 2.975 1.00 0.00 C ATOM 0 H LEU A 176 7.537 -9.243 0.334 1.00 0.00 H new ATOM 0 HA LEU A 176 7.923 -12.007 0.196 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.686 -10.314 0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 176 9.061 -9.963 2.129 1.00 0.00 H new ATOM 0 HG LEU A 176 9.461 -12.558 2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 176 11.473 -13.335 1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 176 10.120 -13.035 0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 176 11.449 -11.858 0.324 1.00 0.00 H new ATOM 0 HD21 LEU A 176 11.700 -12.017 3.385 1.00 0.00 H new ATOM 0 HD22 LEU A 176 11.685 -10.491 2.470 1.00 0.00 H new ATOM 0 HD23 LEU A 176 10.512 -10.753 3.783 1.00 0.00 H new ATOM 1128 N ILE A 177 6.444 -10.926 2.946 1.00 0.00 N ATOM 1129 CA ILE A 177 5.657 -11.323 4.111 1.00 0.00 C ATOM 1130 C ILE A 177 4.453 -12.169 3.673 1.00 0.00 C ATOM 1131 O ILE A 177 4.248 -13.276 4.175 1.00 0.00 O ATOM 1132 CB ILE A 177 5.183 -10.067 4.894 1.00 0.00 C ATOM 1133 CG1 ILE A 177 6.372 -9.390 5.578 1.00 0.00 C ATOM 1134 CG2 ILE A 177 4.116 -10.411 5.921 1.00 0.00 C ATOM 1135 CD1 ILE A 177 6.153 -7.920 5.861 1.00 0.00 C ATOM 0 H ILE A 177 6.501 -9.917 2.807 1.00 0.00 H new ATOM 0 HA ILE A 177 6.283 -11.925 4.770 1.00 0.00 H new ATOM 0 HB ILE A 177 4.740 -9.379 4.174 1.00 0.00 H new ATOM 0 HG12 ILE A 177 6.582 -9.904 6.516 1.00 0.00 H new ATOM 0 HG13 ILE A 177 7.255 -9.502 4.948 1.00 0.00 H new ATOM 0 HG21 ILE A 177 3.812 -9.506 6.447 1.00 0.00 H new ATOM 0 HG22 ILE A 177 3.253 -10.846 5.417 1.00 0.00 H new ATOM 0 HG23 ILE A 177 4.518 -11.128 6.637 1.00 0.00 H new ATOM 0 HD11 ILE A 177 7.037 -7.507 6.346 1.00 0.00 H new ATOM 0 HD12 ILE A 177 5.973 -7.392 4.924 1.00 0.00 H new ATOM 0 HD13 ILE A 177 5.290 -7.800 6.516 1.00 0.00 H new ATOM 1147 N ILE A 178 3.689 -11.659 2.701 1.00 0.00 N ATOM 1148 CA ILE A 178 2.530 -12.379 2.167 1.00 0.00 C ATOM 1149 C ILE A 178 2.950 -13.759 1.659 1.00 0.00 C ATOM 1150 O ILE A 178 2.290 -14.765 1.932 1.00 0.00 O ATOM 1151 CB ILE A 178 1.848 -11.592 1.022 1.00 0.00 C ATOM 1152 CG1 ILE A 178 1.389 -10.219 1.514 1.00 0.00 C ATOM 1153 CG2 ILE A 178 0.664 -12.372 0.466 1.00 0.00 C ATOM 1154 CD1 ILE A 178 1.159 -9.226 0.396 1.00 0.00 C ATOM 0 H ILE A 178 3.853 -10.750 2.269 1.00 0.00 H new ATOM 0 HA ILE A 178 1.812 -12.491 2.980 1.00 0.00 H new ATOM 0 HB ILE A 178 2.577 -11.452 0.224 1.00 0.00 H new ATOM 0 HG12 ILE A 178 0.466 -10.335 2.083 1.00 0.00 H new ATOM 0 HG13 ILE A 178 2.137 -9.818 2.198 1.00 0.00 H new ATOM 0 HG21 ILE A 178 0.198 -11.802 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 178 1.009 -13.330 0.078 1.00 0.00 H new ATOM 0 HG23 ILE A 178 -0.064 -12.543 1.259 1.00 0.00 H new ATOM 0 HD11 ILE A 178 0.835 -8.274 0.816 1.00 0.00 H new ATOM 0 HD12 ILE A 178 2.086 -9.081 -0.159 1.00 0.00 H new ATOM 0 HD13 ILE A 178 0.390 -9.606 -0.276 1.00 0.00 H new ATOM 1166 N MET A 179 4.074 -13.803 0.942 1.00 0.00 N ATOM 1167 CA MET A 179 4.606 -15.062 0.427 1.00 0.00 C ATOM 1168 C MET A 179 5.037 -15.966 1.587 1.00 0.00 C ATOM 1169 O MET A 179 4.821 -17.180 1.556 1.00 0.00 O ATOM 1170 CB MET A 179 5.792 -14.801 -0.509 1.00 0.00 C ATOM 1171 CG MET A 179 5.386 -14.329 -1.897 1.00 0.00 C ATOM 1172 SD MET A 179 6.329 -12.895 -2.446 1.00 0.00 S ATOM 1173 CE MET A 179 5.021 -11.863 -3.104 1.00 0.00 C ATOM 0 H MET A 179 4.631 -12.982 0.706 1.00 0.00 H new ATOM 0 HA MET A 179 3.822 -15.564 -0.140 1.00 0.00 H new ATOM 0 HB2 MET A 179 6.442 -14.052 -0.056 1.00 0.00 H new ATOM 0 HB3 MET A 179 6.377 -15.716 -0.603 1.00 0.00 H new ATOM 0 HG2 MET A 179 5.524 -15.143 -2.608 1.00 0.00 H new ATOM 0 HG3 MET A 179 4.324 -14.082 -1.897 1.00 0.00 H new ATOM 0 HE1 MET A 179 5.437 -11.173 -3.838 1.00 0.00 H new ATOM 0 HE2 MET A 179 4.268 -12.490 -3.581 1.00 0.00 H new ATOM 0 HE3 MET A 179 4.562 -11.297 -2.294 1.00 0.00 H new ATOM 1183 N MET A 180 5.644 -15.357 2.611 1.00 0.00 N ATOM 1184 CA MET A 180 6.108 -16.087 3.794 1.00 0.00 C ATOM 1185 C MET A 180 4.959 -16.813 4.500 1.00 0.00 C ATOM 1186 O MET A 180 5.111 -17.973 4.898 1.00 0.00 O ATOM 1187 CB MET A 180 6.795 -15.124 4.769 1.00 0.00 C ATOM 1188 CG MET A 180 7.731 -15.814 5.748 1.00 0.00 C ATOM 1189 SD MET A 180 9.401 -16.009 5.094 1.00 0.00 S ATOM 1190 CE MET A 180 10.326 -14.957 6.209 1.00 0.00 C ATOM 0 H MET A 180 5.826 -14.354 2.643 1.00 0.00 H new ATOM 0 HA MET A 180 6.822 -16.840 3.460 1.00 0.00 H new ATOM 0 HB2 MET A 180 7.359 -14.385 4.200 1.00 0.00 H new ATOM 0 HB3 MET A 180 6.033 -14.582 5.329 1.00 0.00 H new ATOM 0 HG2 MET A 180 7.772 -15.238 6.673 1.00 0.00 H new ATOM 0 HG3 MET A 180 7.327 -16.794 6.001 1.00 0.00 H new ATOM 0 HE1 MET A 180 11.380 -14.972 5.933 1.00 0.00 H new ATOM 0 HE2 MET A 180 9.949 -13.936 6.143 1.00 0.00 H new ATOM 0 HE3 MET A 180 10.213 -15.321 7.230 1.00 0.00 H new ATOM 1200 N VAL A 181 3.813 -16.136 4.654 1.00 0.00 N ATOM 1201 CA VAL A 181 2.648 -16.741 5.313 1.00 0.00 C ATOM 1202 C VAL A 181 2.276 -18.075 4.663 1.00 0.00 C ATOM 1203 O VAL A 181 1.945 -19.040 5.354 1.00 0.00 O ATOM 1204 CB VAL A 181 1.421 -15.793 5.314 1.00 0.00 C ATOM 1205 CG1 VAL A 181 0.563 -15.971 4.069 1.00 0.00 C ATOM 1206 CG2 VAL A 181 0.582 -16.010 6.563 1.00 0.00 C ATOM 0 H VAL A 181 3.668 -15.178 4.335 1.00 0.00 H new ATOM 0 HA VAL A 181 2.935 -16.921 6.349 1.00 0.00 H new ATOM 0 HB VAL A 181 1.801 -14.771 5.310 1.00 0.00 H new ATOM 0 HG11 VAL A 181 -0.285 -15.288 4.111 1.00 0.00 H new ATOM 0 HG12 VAL A 181 1.159 -15.755 3.182 1.00 0.00 H new ATOM 0 HG13 VAL A 181 0.200 -16.998 4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 181 -0.275 -15.337 6.547 1.00 0.00 H new ATOM 0 HG22 VAL A 181 0.232 -17.042 6.591 1.00 0.00 H new ATOM 0 HG23 VAL A 181 1.186 -15.807 7.447 1.00 0.00 H new ATOM 1216 N LEU A 182 2.352 -18.128 3.330 1.00 0.00 N ATOM 1217 CA LEU A 182 2.044 -19.348 2.587 1.00 0.00 C ATOM 1218 C LEU A 182 3.123 -20.405 2.819 1.00 0.00 C ATOM 1219 O LEU A 182 2.823 -21.591 2.961 1.00 0.00 O ATOM 1220 CB LEU A 182 1.917 -19.048 1.087 1.00 0.00 C ATOM 1221 CG LEU A 182 0.489 -19.054 0.535 1.00 0.00 C ATOM 1222 CD1 LEU A 182 -0.215 -20.359 0.874 1.00 0.00 C ATOM 1223 CD2 LEU A 182 -0.297 -17.871 1.077 1.00 0.00 C ATOM 0 H LEU A 182 2.625 -17.338 2.745 1.00 0.00 H new ATOM 0 HA LEU A 182 1.091 -19.735 2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 182 2.360 -18.072 0.890 1.00 0.00 H new ATOM 0 HB3 LEU A 182 2.505 -19.782 0.536 1.00 0.00 H new ATOM 0 HG LEU A 182 0.543 -18.966 -0.550 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -1.228 -20.341 0.472 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.334 -21.193 0.437 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.256 -20.480 1.957 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -1.310 -17.892 0.674 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.338 -17.929 2.165 1.00 0.00 H new ATOM 0 HD23 LEU A 182 0.192 -16.943 0.782 1.00 0.00 H new