USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 383 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0458 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0259 X(o=-0.026,f=-0.026) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 68:sc= 0.326 USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 76 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000681) USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 8.816 6.722 8.461 1.00 0.00 N ATOM 275 CA ILE A 19 9.311 5.347 8.603 1.00 0.00 C ATOM 276 C ILE A 19 8.248 4.335 8.159 1.00 0.00 C ATOM 277 O ILE A 19 8.577 3.410 7.423 1.00 0.00 O ATOM 278 CB ILE A 19 9.845 5.062 10.030 1.00 0.00 C ATOM 279 CG1 ILE A 19 10.998 6.027 10.416 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.376 3.619 10.123 1.00 0.00 C ATOM 281 CD1 ILE A 19 10.544 7.248 11.226 1.00 0.00 C ATOM 0 HA ILE A 19 10.166 5.232 7.937 1.00 0.00 H new ATOM 0 HB ILE A 19 9.011 5.209 10.716 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.741 5.477 10.993 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.491 6.370 9.506 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.748 3.432 11.130 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.571 2.920 9.898 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.186 3.482 9.406 1.00 0.00 H new ATOM 0 HD11 ILE A 19 11.407 7.873 11.457 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.824 7.824 10.644 1.00 0.00 H new ATOM 0 HD13 ILE A 19 10.078 6.916 12.154 1.00 0.00 H new ATOM 293 N GLU A 20 6.975 4.521 8.522 1.00 0.00 N ATOM 294 CA GLU A 20 5.877 3.675 8.029 1.00 0.00 C ATOM 295 C GLU A 20 5.755 3.693 6.498 1.00 0.00 C ATOM 296 O GLU A 20 5.629 2.635 5.889 1.00 0.00 O ATOM 297 CB GLU A 20 4.537 4.116 8.631 1.00 0.00 C ATOM 298 CG GLU A 20 4.269 3.553 10.034 1.00 0.00 C ATOM 299 CD GLU A 20 3.882 2.063 10.073 1.00 0.00 C ATOM 300 OE1 GLU A 20 3.787 1.372 9.031 1.00 0.00 O ATOM 301 OE2 GLU A 20 3.647 1.541 11.186 1.00 0.00 O ATOM 0 H GLU A 20 6.675 5.257 9.162 1.00 0.00 H new ATOM 0 HA GLU A 20 6.117 2.659 8.342 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.511 5.205 8.676 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.731 3.805 7.966 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.161 3.698 10.644 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.470 4.133 10.496 1.00 0.00 H new ATOM 308 N ALA A 21 5.802 4.871 5.865 1.00 0.00 N ATOM 309 CA ALA A 21 5.711 5.001 4.409 1.00 0.00 C ATOM 310 C ALA A 21 6.860 4.269 3.683 1.00 0.00 C ATOM 311 O ALA A 21 6.622 3.499 2.745 1.00 0.00 O ATOM 312 CB ALA A 21 5.663 6.491 4.051 1.00 0.00 C ATOM 0 H ALA A 21 5.904 5.762 6.351 1.00 0.00 H new ATOM 0 HA ALA A 21 4.796 4.518 4.066 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.595 6.603 2.969 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.792 6.950 4.519 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.568 6.981 4.410 1.00 0.00 H new ATOM 318 N LYS A 22 8.100 4.474 4.146 1.00 0.00 N ATOM 319 CA LYS A 22 9.312 3.783 3.673 1.00 0.00 C ATOM 320 C LYS A 22 9.199 2.267 3.868 1.00 0.00 C ATOM 321 O LYS A 22 9.298 1.512 2.901 1.00 0.00 O ATOM 322 CB LYS A 22 10.546 4.356 4.398 1.00 0.00 C ATOM 323 CG LYS A 22 10.854 5.825 4.041 1.00 0.00 C ATOM 324 CD LYS A 22 11.482 6.044 2.656 1.00 0.00 C ATOM 325 CE LYS A 22 12.913 5.493 2.592 1.00 0.00 C ATOM 326 NZ LYS A 22 13.586 5.867 1.322 1.00 0.00 N ATOM 0 H LYS A 22 8.296 5.148 4.886 1.00 0.00 H new ATOM 0 HA LYS A 22 9.424 3.956 2.603 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.391 4.279 5.474 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.415 3.744 4.156 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.928 6.398 4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.527 6.232 4.796 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.870 5.557 1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.491 7.109 2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.488 5.874 3.436 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.890 4.407 2.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.551 5.478 1.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.050 5.482 0.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.630 6.903 1.244 1.00 0.00 H new ATOM 340 N GLU A 23 8.952 1.820 5.100 1.00 0.00 N ATOM 341 CA GLU A 23 8.821 0.404 5.456 1.00 0.00 C ATOM 342 C GLU A 23 7.671 -0.294 4.719 1.00 0.00 C ATOM 343 O GLU A 23 7.852 -1.429 4.303 1.00 0.00 O ATOM 344 CB GLU A 23 8.645 0.224 6.973 1.00 0.00 C ATOM 345 CG GLU A 23 9.923 0.491 7.782 1.00 0.00 C ATOM 346 CD GLU A 23 10.938 -0.660 7.644 1.00 0.00 C ATOM 347 OE1 GLU A 23 10.829 -1.662 8.394 1.00 0.00 O ATOM 348 OE2 GLU A 23 11.857 -0.571 6.796 1.00 0.00 O ATOM 0 H GLU A 23 8.835 2.446 5.897 1.00 0.00 H new ATOM 0 HA GLU A 23 9.751 -0.069 5.140 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.860 0.895 7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.306 -0.793 7.172 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.380 1.421 7.444 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.667 0.626 8.833 1.00 0.00 H new ATOM 355 N ALA A 24 6.519 0.347 4.497 1.00 0.00 N ATOM 356 CA ALA A 24 5.429 -0.211 3.694 1.00 0.00 C ATOM 357 C ALA A 24 5.888 -0.555 2.267 1.00 0.00 C ATOM 358 O ALA A 24 5.737 -1.692 1.818 1.00 0.00 O ATOM 359 CB ALA A 24 4.247 0.769 3.696 1.00 0.00 C ATOM 0 H ALA A 24 6.316 1.274 4.872 1.00 0.00 H new ATOM 0 HA ALA A 24 5.106 -1.151 4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.433 0.358 3.099 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.905 0.924 4.719 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.563 1.722 3.271 1.00 0.00 H new ATOM 365 N CYS A 25 6.487 0.416 1.574 1.00 0.00 N ATOM 366 CA CYS A 25 7.052 0.250 0.235 1.00 0.00 C ATOM 367 C CYS A 25 8.131 -0.854 0.194 1.00 0.00 C ATOM 368 O CYS A 25 8.042 -1.785 -0.611 1.00 0.00 O ATOM 369 CB CYS A 25 7.577 1.624 -0.208 1.00 0.00 C ATOM 370 SG CYS A 25 8.084 1.581 -1.950 1.00 0.00 S ATOM 0 H CYS A 25 6.595 1.363 1.938 1.00 0.00 H new ATOM 0 HA CYS A 25 6.289 -0.092 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.803 2.378 -0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.422 1.915 0.416 1.00 0.00 H new ATOM 0 HG CYS A 25 8.522 2.753 -2.303 1.00 0.00 H new ATOM 376 N ASP A 26 9.130 -0.788 1.081 1.00 0.00 N ATOM 377 CA ASP A 26 10.241 -1.751 1.141 1.00 0.00 C ATOM 378 C ASP A 26 9.833 -3.156 1.633 1.00 0.00 C ATOM 379 O ASP A 26 10.454 -4.147 1.243 1.00 0.00 O ATOM 380 CB ASP A 26 11.375 -1.192 2.016 1.00 0.00 C ATOM 381 CG ASP A 26 12.137 -0.028 1.353 1.00 0.00 C ATOM 382 OD1 ASP A 26 12.447 -0.111 0.139 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.486 0.950 2.058 1.00 0.00 O ATOM 0 H ASP A 26 9.193 -0.055 1.788 1.00 0.00 H new ATOM 0 HA ASP A 26 10.583 -1.882 0.114 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.959 -0.852 2.964 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.077 -1.994 2.245 1.00 0.00 H new ATOM 388 N TRP A 27 8.788 -3.282 2.453 1.00 0.00 N ATOM 389 CA TRP A 27 8.272 -4.571 2.920 1.00 0.00 C ATOM 390 C TRP A 27 7.486 -5.310 1.831 1.00 0.00 C ATOM 391 O TRP A 27 7.665 -6.516 1.667 1.00 0.00 O ATOM 392 CB TRP A 27 7.411 -4.385 4.174 1.00 0.00 C ATOM 393 CG TRP A 27 6.902 -5.667 4.744 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.557 -6.433 5.647 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.692 -6.401 4.384 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.845 -7.597 5.861 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.713 -7.646 5.076 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.601 -6.163 3.518 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.724 -8.618 4.894 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.594 -7.130 3.337 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.655 -8.358 4.016 1.00 0.00 C ATOM 0 H TRP A 27 8.270 -2.482 2.816 1.00 0.00 H new ATOM 0 HA TRP A 27 9.133 -5.190 3.171 1.00 0.00 H new ATOM 0 HB2 TRP A 27 7.997 -3.867 4.933 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.564 -3.743 3.931 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.490 -6.175 6.125 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.122 -8.328 6.517 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.539 -5.225 2.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 4.780 -9.559 5.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.768 -6.926 2.671 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.885 -9.100 3.865 1.00 0.00 H new ATOM 412 N LEU A 28 6.643 -4.613 1.058 1.00 0.00 N ATOM 413 CA LEU A 28 5.834 -5.218 -0.013 1.00 0.00 C ATOM 414 C LEU A 28 6.698 -5.961 -1.050 1.00 0.00 C ATOM 415 O LEU A 28 6.388 -7.102 -1.405 1.00 0.00 O ATOM 416 CB LEU A 28 4.961 -4.129 -0.664 1.00 0.00 C ATOM 417 CG LEU A 28 3.722 -3.729 0.162 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.120 -2.437 -0.398 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.632 -4.804 0.135 1.00 0.00 C ATOM 0 H LEU A 28 6.501 -3.608 1.157 1.00 0.00 H new ATOM 0 HA LEU A 28 5.186 -5.976 0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.572 -3.242 -0.832 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.633 -4.480 -1.642 1.00 0.00 H new ATOM 0 HG LEU A 28 4.059 -3.597 1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.245 -2.159 0.189 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.860 -1.639 -0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.826 -2.593 -1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.781 -4.474 0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.311 -4.971 -0.893 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.026 -5.733 0.548 1.00 0.00 H new ATOM 431 N ARG A 29 7.819 -5.367 -1.491 1.00 0.00 N ATOM 432 CA ARG A 29 8.821 -6.053 -2.332 1.00 0.00 C ATOM 433 C ARG A 29 9.466 -7.263 -1.636 1.00 0.00 C ATOM 434 O ARG A 29 9.556 -8.326 -2.247 1.00 0.00 O ATOM 435 CB ARG A 29 9.864 -5.065 -2.901 1.00 0.00 C ATOM 436 CG ARG A 29 10.633 -4.253 -1.849 1.00 0.00 C ATOM 437 CD ARG A 29 11.752 -3.390 -2.439 1.00 0.00 C ATOM 438 NE ARG A 29 12.952 -4.195 -2.754 1.00 0.00 N ATOM 439 CZ ARG A 29 14.208 -3.781 -2.784 1.00 0.00 C ATOM 440 NH1 ARG A 29 14.534 -2.535 -2.585 1.00 0.00 N ATOM 441 NH2 ARG A 29 15.173 -4.626 -3.012 1.00 0.00 N ATOM 0 H ARG A 29 8.058 -4.399 -1.276 1.00 0.00 H new ATOM 0 HA ARG A 29 8.279 -6.466 -3.183 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.581 -5.624 -3.502 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.357 -4.372 -3.573 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.933 -3.610 -1.315 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.061 -4.937 -1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.395 -2.899 -3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.016 -2.603 -1.733 1.00 0.00 H new ATOM 0 HE ARG A 29 12.794 -5.179 -2.972 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.809 -1.842 -2.398 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.514 -2.253 -2.616 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.962 -5.612 -3.168 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.140 -4.302 -3.034 1.00 0.00 H new ATOM 455 N ALA A 30 9.862 -7.139 -0.367 1.00 0.00 N ATOM 456 CA ALA A 30 10.477 -8.219 0.418 1.00 0.00 C ATOM 457 C ALA A 30 9.531 -9.419 0.654 1.00 0.00 C ATOM 458 O ALA A 30 9.974 -10.570 0.654 1.00 0.00 O ATOM 459 CB ALA A 30 10.976 -7.637 1.746 1.00 0.00 C ATOM 0 H ALA A 30 9.763 -6.269 0.156 1.00 0.00 H new ATOM 0 HA ALA A 30 11.312 -8.620 -0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.435 -8.427 2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.712 -6.858 1.548 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.136 -7.212 2.295 1.00 0.00 H new ATOM 465 N ALA A 31 8.227 -9.164 0.794 1.00 0.00 N ATOM 466 CA ALA A 31 7.156 -10.162 0.866 1.00 0.00 C ATOM 467 C ALA A 31 6.894 -10.905 -0.467 1.00 0.00 C ATOM 468 O ALA A 31 6.108 -11.853 -0.497 1.00 0.00 O ATOM 469 CB ALA A 31 5.889 -9.446 1.351 1.00 0.00 C ATOM 0 H ALA A 31 7.872 -8.210 0.864 1.00 0.00 H new ATOM 0 HA ALA A 31 7.465 -10.943 1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.069 -10.161 1.416 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.070 -9.011 2.334 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.626 -8.656 0.648 1.00 0.00 H new ATOM 475 N GLY A 32 7.536 -10.490 -1.567 1.00 0.00 N ATOM 476 CA GLY A 32 7.386 -11.076 -2.903 1.00 0.00 C ATOM 477 C GLY A 32 6.333 -10.390 -3.783 1.00 0.00 C ATOM 478 O GLY A 32 5.986 -10.930 -4.836 1.00 0.00 O ATOM 0 H GLY A 32 8.195 -9.712 -1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.349 -11.038 -3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.123 -12.128 -2.797 1.00 0.00 H new ATOM 482 N PHE A 33 5.828 -9.215 -3.382 1.00 0.00 N ATOM 483 CA PHE A 33 4.776 -8.465 -4.083 1.00 0.00 C ATOM 484 C PHE A 33 5.190 -7.003 -4.397 1.00 0.00 C ATOM 485 O PHE A 33 4.509 -6.058 -3.979 1.00 0.00 O ATOM 486 CB PHE A 33 3.470 -8.548 -3.271 1.00 0.00 C ATOM 487 CG PHE A 33 3.043 -9.933 -2.812 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.753 -10.939 -3.751 1.00 0.00 C ATOM 489 CD2 PHE A 33 2.914 -10.208 -1.435 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.344 -12.215 -3.319 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.497 -11.481 -1.004 1.00 0.00 C ATOM 492 CZ PHE A 33 2.214 -12.484 -1.946 1.00 0.00 C ATOM 0 H PHE A 33 6.150 -8.746 -2.535 1.00 0.00 H new ATOM 0 HA PHE A 33 4.612 -8.925 -5.058 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.575 -7.914 -2.390 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.666 -8.126 -3.874 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.844 -10.732 -4.807 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.136 -9.440 -0.709 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.130 -12.987 -4.043 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.395 -11.687 0.051 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.897 -13.462 -1.615 1.00 0.00 H new ATOM 502 N PRO A 34 6.275 -6.771 -5.171 1.00 0.00 N ATOM 503 CA PRO A 34 6.736 -5.421 -5.528 1.00 0.00 C ATOM 504 C PRO A 34 5.741 -4.656 -6.416 1.00 0.00 C ATOM 505 O PRO A 34 5.753 -3.424 -6.440 1.00 0.00 O ATOM 506 CB PRO A 34 8.075 -5.626 -6.245 1.00 0.00 C ATOM 507 CG PRO A 34 7.946 -7.020 -6.855 1.00 0.00 C ATOM 508 CD PRO A 34 7.119 -7.772 -5.813 1.00 0.00 C ATOM 0 HA PRO A 34 6.833 -4.804 -4.635 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.240 -4.867 -7.010 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.914 -5.568 -5.552 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.447 -6.993 -7.824 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.920 -7.485 -7.011 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.515 -8.549 -6.281 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.763 -8.264 -5.085 1.00 0.00 H new ATOM 516 N GLN A 35 4.844 -5.371 -7.107 1.00 0.00 N ATOM 517 CA GLN A 35 3.756 -4.803 -7.908 1.00 0.00 C ATOM 518 C GLN A 35 2.864 -3.840 -7.107 1.00 0.00 C ATOM 519 O GLN A 35 2.509 -2.778 -7.615 1.00 0.00 O ATOM 520 CB GLN A 35 2.949 -5.935 -8.574 1.00 0.00 C ATOM 521 CG GLN A 35 2.192 -6.860 -7.599 1.00 0.00 C ATOM 522 CD GLN A 35 1.578 -8.060 -8.316 1.00 0.00 C ATOM 523 OE1 GLN A 35 2.265 -8.932 -8.834 1.00 0.00 O ATOM 524 NE2 GLN A 35 0.266 -8.165 -8.378 1.00 0.00 N ATOM 0 H GLN A 35 4.857 -6.391 -7.124 1.00 0.00 H new ATOM 0 HA GLN A 35 4.202 -4.191 -8.692 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.229 -5.491 -9.262 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.629 -6.542 -9.172 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.876 -7.210 -6.825 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.406 -6.295 -7.098 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.324 -7.449 -7.953 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.160 -8.962 -8.851 1.00 0.00 H new ATOM 533 N TYR A 36 2.543 -4.161 -5.846 1.00 0.00 N ATOM 534 CA TYR A 36 1.769 -3.275 -4.976 1.00 0.00 C ATOM 535 C TYR A 36 2.540 -1.983 -4.672 1.00 0.00 C ATOM 536 O TYR A 36 2.008 -0.900 -4.899 1.00 0.00 O ATOM 537 CB TYR A 36 1.360 -3.995 -3.684 1.00 0.00 C ATOM 538 CG TYR A 36 0.416 -5.177 -3.853 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.752 -5.065 -4.637 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.690 -6.388 -3.187 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.615 -6.169 -4.783 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.167 -7.495 -3.332 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.323 -7.389 -4.138 1.00 0.00 C ATOM 544 OH TYR A 36 -2.153 -8.456 -4.297 1.00 0.00 O ATOM 0 H TYR A 36 2.813 -5.040 -5.405 1.00 0.00 H new ATOM 0 HA TYR A 36 0.858 -2.997 -5.506 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.263 -4.345 -3.184 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.889 -3.270 -3.020 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.985 -4.131 -5.126 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.565 -6.468 -2.560 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.503 -6.081 -5.391 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.058 -8.423 -2.828 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.807 -9.218 -3.787 1.00 0.00 H new ATOM 554 N ALA A 37 3.800 -2.077 -4.233 1.00 0.00 N ATOM 555 CA ALA A 37 4.659 -0.921 -3.951 1.00 0.00 C ATOM 556 C ALA A 37 4.787 0.040 -5.152 1.00 0.00 C ATOM 557 O ALA A 37 4.630 1.253 -5.002 1.00 0.00 O ATOM 558 CB ALA A 37 6.032 -1.430 -3.498 1.00 0.00 C ATOM 0 H ALA A 37 4.259 -2.972 -4.061 1.00 0.00 H new ATOM 0 HA ALA A 37 4.196 -0.336 -3.157 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.682 -0.582 -3.285 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.917 -2.035 -2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.474 -2.036 -4.289 1.00 0.00 H new ATOM 564 N GLN A 38 5.018 -0.500 -6.355 1.00 0.00 N ATOM 565 CA GLN A 38 5.089 0.266 -7.608 1.00 0.00 C ATOM 566 C GLN A 38 3.801 1.051 -7.933 1.00 0.00 C ATOM 567 O GLN A 38 3.873 2.108 -8.559 1.00 0.00 O ATOM 568 CB GLN A 38 5.439 -0.692 -8.762 1.00 0.00 C ATOM 569 CG GLN A 38 6.941 -1.015 -8.824 1.00 0.00 C ATOM 570 CD GLN A 38 7.760 0.160 -9.364 1.00 0.00 C ATOM 571 OE1 GLN A 38 7.663 0.542 -10.524 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.593 0.789 -8.560 1.00 0.00 N ATOM 0 H GLN A 38 5.164 -1.501 -6.489 1.00 0.00 H new ATOM 0 HA GLN A 38 5.867 1.019 -7.480 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.876 -1.618 -8.645 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.127 -0.247 -9.707 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.297 -1.277 -7.827 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.098 -1.888 -9.458 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.690 0.489 -7.590 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.140 1.576 -8.907 1.00 0.00 H new ATOM 581 N LEU A 39 2.633 0.579 -7.483 1.00 0.00 N ATOM 582 CA LEU A 39 1.326 1.217 -7.691 1.00 0.00 C ATOM 583 C LEU A 39 1.024 2.381 -6.715 1.00 0.00 C ATOM 584 O LEU A 39 -0.038 2.999 -6.823 1.00 0.00 O ATOM 585 CB LEU A 39 0.239 0.119 -7.668 1.00 0.00 C ATOM 586 CG LEU A 39 0.240 -0.792 -8.915 1.00 0.00 C ATOM 587 CD1 LEU A 39 -0.680 -1.991 -8.675 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.235 -0.082 -10.185 1.00 0.00 C ATOM 0 H LEU A 39 2.568 -0.286 -6.946 1.00 0.00 H new ATOM 0 HA LEU A 39 1.337 1.704 -8.666 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.379 -0.498 -6.780 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.739 0.592 -7.577 1.00 0.00 H new ATOM 0 HG LEU A 39 1.275 -1.099 -9.068 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.678 -2.633 -9.556 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.324 -2.556 -7.813 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.694 -1.639 -8.484 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.210 -0.779 -11.023 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.254 0.276 -10.042 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.420 0.763 -10.396 1.00 0.00 H new ATOM 600 N TYR A 40 1.935 2.723 -5.791 1.00 0.00 N ATOM 601 CA TYR A 40 1.790 3.876 -4.884 1.00 0.00 C ATOM 602 C TYR A 40 1.710 5.213 -5.639 1.00 0.00 C ATOM 603 O TYR A 40 0.700 5.915 -5.561 1.00 0.00 O ATOM 604 CB TYR A 40 2.931 3.906 -3.852 1.00 0.00 C ATOM 605 CG TYR A 40 2.863 5.075 -2.881 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.673 5.351 -2.175 1.00 0.00 C ATOM 607 CD2 TYR A 40 3.990 5.902 -2.695 1.00 0.00 C ATOM 608 CE1 TYR A 40 1.599 6.464 -1.315 1.00 0.00 C ATOM 609 CE2 TYR A 40 3.926 7.006 -1.823 1.00 0.00 C ATOM 610 CZ TYR A 40 2.726 7.297 -1.137 1.00 0.00 C ATOM 611 OH TYR A 40 2.650 8.368 -0.300 1.00 0.00 O ATOM 0 H TYR A 40 2.801 2.203 -5.650 1.00 0.00 H new ATOM 0 HA TYR A 40 0.843 3.747 -4.360 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.917 2.976 -3.284 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.883 3.942 -4.381 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.815 4.706 -2.295 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.907 5.688 -3.224 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.680 6.681 -0.791 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.795 7.631 -1.679 1.00 0.00 H new ATOM 0 HH TYR A 40 3.511 8.836 -0.289 1.00 0.00 H new ATOM 621 N GLU A 41 2.762 5.577 -6.379 1.00 0.00 N ATOM 622 CA GLU A 41 2.852 6.864 -7.094 1.00 0.00 C ATOM 623 C GLU A 41 1.865 6.973 -8.274 1.00 0.00 C ATOM 624 O GLU A 41 1.478 8.076 -8.665 1.00 0.00 O ATOM 625 CB GLU A 41 4.291 7.101 -7.579 1.00 0.00 C ATOM 626 CG GLU A 41 5.292 7.201 -6.418 1.00 0.00 C ATOM 627 CD GLU A 41 6.693 7.598 -6.924 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.437 6.719 -7.423 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.063 8.794 -6.826 1.00 0.00 O ATOM 0 H GLU A 41 3.584 4.986 -6.503 1.00 0.00 H new ATOM 0 HA GLU A 41 2.570 7.639 -6.381 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.587 6.287 -8.241 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.327 8.019 -8.166 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.942 7.937 -5.694 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.347 6.244 -5.898 1.00 0.00 H new ATOM 636 N ASP A 42 1.400 5.838 -8.806 1.00 0.00 N ATOM 637 CA ASP A 42 0.293 5.737 -9.770 1.00 0.00 C ATOM 638 C ASP A 42 -1.098 6.000 -9.145 1.00 0.00 C ATOM 639 O ASP A 42 -2.092 6.096 -9.867 1.00 0.00 O ATOM 640 CB ASP A 42 0.333 4.352 -10.441 1.00 0.00 C ATOM 641 CG ASP A 42 1.394 4.292 -11.554 1.00 0.00 C ATOM 642 OD1 ASP A 42 2.589 4.058 -11.257 1.00 0.00 O ATOM 643 OD2 ASP A 42 1.032 4.477 -12.743 1.00 0.00 O ATOM 0 H ASP A 42 1.797 4.929 -8.570 1.00 0.00 H new ATOM 0 HA ASP A 42 0.436 6.523 -10.511 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.548 3.590 -9.692 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.647 4.121 -10.859 1.00 0.00 H new ATOM 648 N SER A 43 -1.183 6.149 -7.815 1.00 0.00 N ATOM 649 CA SER A 43 -2.413 6.335 -7.027 1.00 0.00 C ATOM 650 C SER A 43 -3.399 5.157 -7.163 1.00 0.00 C ATOM 651 O SER A 43 -4.607 5.329 -7.336 1.00 0.00 O ATOM 652 CB SER A 43 -3.031 7.711 -7.326 1.00 0.00 C ATOM 653 OG SER A 43 -3.751 8.201 -6.206 1.00 0.00 O ATOM 0 H SER A 43 -0.350 6.143 -7.227 1.00 0.00 H new ATOM 0 HA SER A 43 -2.147 6.329 -5.970 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.244 8.416 -7.593 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.697 7.635 -8.186 1.00 0.00 H new ATOM 0 HG SER A 43 -4.133 9.078 -6.421 1.00 0.00 H new ATOM 659 N GLN A 44 -2.863 3.931 -7.097 1.00 0.00 N ATOM 660 CA GLN A 44 -3.566 2.659 -7.335 1.00 0.00 C ATOM 661 C GLN A 44 -3.486 1.687 -6.133 1.00 0.00 C ATOM 662 O GLN A 44 -3.763 0.497 -6.278 1.00 0.00 O ATOM 663 CB GLN A 44 -3.029 2.043 -8.646 1.00 0.00 C ATOM 664 CG GLN A 44 -3.471 2.767 -9.930 1.00 0.00 C ATOM 665 CD GLN A 44 -4.899 2.453 -10.381 1.00 0.00 C ATOM 666 OE1 GLN A 44 -5.786 2.095 -9.614 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.183 2.559 -11.663 1.00 0.00 N ATOM 0 H GLN A 44 -1.880 3.790 -6.865 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.632 2.857 -7.444 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.940 2.035 -8.607 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.354 1.004 -8.702 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.382 3.842 -9.774 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.784 2.504 -10.734 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.463 2.855 -12.322 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.123 2.345 -11.997 1.00 0.00 H new ATOM 676 N PHE A 45 -3.119 2.168 -4.937 1.00 0.00 N ATOM 677 CA PHE A 45 -3.128 1.396 -3.679 1.00 0.00 C ATOM 678 C PHE A 45 -4.518 0.847 -3.272 1.00 0.00 C ATOM 679 O PHE A 45 -4.628 -0.365 -3.061 1.00 0.00 O ATOM 680 CB PHE A 45 -2.486 2.217 -2.538 1.00 0.00 C ATOM 681 CG PHE A 45 -1.120 1.722 -2.099 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.100 1.523 -3.048 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.861 1.463 -0.739 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.166 1.076 -2.636 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.406 1.001 -0.336 1.00 0.00 C ATOM 686 CZ PHE A 45 1.421 0.809 -1.284 1.00 0.00 C ATOM 0 H PHE A 45 -2.799 3.128 -4.811 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.524 0.508 -3.868 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.396 3.255 -2.860 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.156 2.207 -1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.291 1.714 -4.094 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.636 1.619 -0.004 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.949 0.937 -3.367 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.597 0.794 0.707 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.394 0.457 -0.974 1.00 0.00 H new ATOM 696 N PRO A 46 -5.578 1.676 -3.122 1.00 0.00 N ATOM 697 CA PRO A 46 -6.904 1.206 -2.712 1.00 0.00 C ATOM 698 C PRO A 46 -7.654 0.500 -3.858 1.00 0.00 C ATOM 699 O PRO A 46 -8.495 1.090 -4.543 1.00 0.00 O ATOM 700 CB PRO A 46 -7.628 2.448 -2.181 1.00 0.00 C ATOM 701 CG PRO A 46 -7.007 3.593 -2.976 1.00 0.00 C ATOM 702 CD PRO A 46 -5.566 3.135 -3.197 1.00 0.00 C ATOM 0 HA PRO A 46 -6.842 0.439 -1.940 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.704 2.385 -2.343 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.474 2.574 -1.109 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.526 3.753 -3.921 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.049 4.533 -2.426 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.197 3.471 -4.166 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.905 3.557 -2.440 1.00 0.00 H new ATOM 710 N ILE A 47 -7.362 -0.790 -4.048 1.00 0.00 N ATOM 711 CA ILE A 47 -8.001 -1.693 -5.023 1.00 0.00 C ATOM 712 C ILE A 47 -8.508 -2.971 -4.335 1.00 0.00 C ATOM 713 O ILE A 47 -7.920 -4.047 -4.450 1.00 0.00 O ATOM 714 CB ILE A 47 -7.089 -1.971 -6.244 1.00 0.00 C ATOM 715 CG1 ILE A 47 -5.658 -2.420 -5.861 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.049 -0.722 -7.144 1.00 0.00 C ATOM 717 CD1 ILE A 47 -4.910 -3.106 -7.011 1.00 0.00 C ATOM 0 H ILE A 47 -6.640 -1.260 -3.502 1.00 0.00 H new ATOM 0 HA ILE A 47 -8.878 -1.189 -5.429 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.523 -2.812 -6.785 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.088 -1.551 -5.533 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.714 -3.104 -5.014 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.408 -0.914 -8.004 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.057 -0.488 -7.487 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.654 0.122 -6.578 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.914 -3.396 -6.676 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.460 -3.994 -7.324 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -4.824 -2.417 -7.851 1.00 0.00 H new ATOM 729 N ASN A 48 -9.618 -2.837 -3.600 1.00 0.00 N ATOM 730 CA ASN A 48 -10.269 -3.900 -2.823 1.00 0.00 C ATOM 731 C ASN A 48 -9.272 -4.634 -1.893 1.00 0.00 C ATOM 732 O ASN A 48 -9.013 -5.830 -2.046 1.00 0.00 O ATOM 733 CB ASN A 48 -11.041 -4.848 -3.771 1.00 0.00 C ATOM 734 CG ASN A 48 -12.068 -4.153 -4.655 1.00 0.00 C ATOM 735 OD1 ASN A 48 -11.749 -3.492 -5.635 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.341 -4.289 -4.357 1.00 0.00 N ATOM 0 H ASN A 48 -10.109 -1.946 -3.527 1.00 0.00 H new ATOM 0 HA ASN A 48 -10.999 -3.449 -2.151 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -10.325 -5.369 -4.407 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.547 -5.606 -3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.051 -3.846 -4.940 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.618 -4.837 -3.543 1.00 0.00 H new ATOM 743 N ILE A 49 -8.706 -3.914 -0.914 1.00 0.00 N ATOM 744 CA ILE A 49 -7.665 -4.431 0.002 1.00 0.00 C ATOM 745 C ILE A 49 -8.130 -5.701 0.743 1.00 0.00 C ATOM 746 O ILE A 49 -7.343 -6.628 0.920 1.00 0.00 O ATOM 747 CB ILE A 49 -7.173 -3.319 0.968 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.503 -2.174 0.164 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.179 -3.875 2.010 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.179 -0.917 0.986 1.00 0.00 C ATOM 0 H ILE A 49 -8.958 -2.943 -0.729 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.808 -4.732 -0.600 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.042 -2.932 1.501 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.580 -2.550 -0.278 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.160 -1.894 -0.659 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.855 -3.070 2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.666 -4.653 2.599 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.313 -4.296 1.499 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.713 -0.171 0.342 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.099 -0.510 1.406 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.495 -1.177 1.794 1.00 0.00 H new ATOM 762 N VAL A 50 -9.412 -5.793 1.118 1.00 0.00 N ATOM 763 CA VAL A 50 -10.012 -6.994 1.741 1.00 0.00 C ATOM 764 C VAL A 50 -10.037 -8.199 0.785 1.00 0.00 C ATOM 765 O VAL A 50 -9.815 -9.332 1.218 1.00 0.00 O ATOM 766 CB VAL A 50 -11.434 -6.696 2.271 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.057 -7.900 2.992 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.419 -5.530 3.271 1.00 0.00 C ATOM 0 H VAL A 50 -10.076 -5.028 0.998 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.373 -7.260 2.583 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.027 -6.449 1.390 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.054 -7.637 3.344 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.126 -8.741 2.302 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -11.434 -8.177 3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.432 -5.343 3.627 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -10.779 -5.783 4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.036 -4.635 2.781 1.00 0.00 H new ATOM 969 N LEU A 63 1.212 -13.576 7.179 1.00 0.00 N ATOM 970 CA LEU A 63 1.564 -12.650 6.091 1.00 0.00 C ATOM 971 C LEU A 63 0.423 -11.667 5.742 1.00 0.00 C ATOM 972 O LEU A 63 0.674 -10.575 5.230 1.00 0.00 O ATOM 973 CB LEU A 63 1.969 -13.496 4.864 1.00 0.00 C ATOM 974 CG LEU A 63 2.593 -12.718 3.690 1.00 0.00 C ATOM 975 CD1 LEU A 63 3.897 -12.036 4.090 1.00 0.00 C ATOM 976 CD2 LEU A 63 2.907 -13.673 2.539 1.00 0.00 C ATOM 0 HA LEU A 63 2.393 -12.022 6.417 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.679 -14.257 5.189 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.085 -14.019 4.499 1.00 0.00 H new ATOM 0 HG LEU A 63 1.867 -11.962 3.390 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.304 -11.499 3.234 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.706 -11.334 4.902 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.614 -12.787 4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.348 -13.115 1.713 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.610 -14.434 2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 63 1.988 -14.153 2.203 1.00 0.00 H new ATOM 988 N VAL A 64 -0.832 -12.034 6.029 1.00 0.00 N ATOM 989 CA VAL A 64 -2.038 -11.258 5.690 1.00 0.00 C ATOM 990 C VAL A 64 -2.182 -9.994 6.550 1.00 0.00 C ATOM 991 O VAL A 64 -2.620 -8.960 6.046 1.00 0.00 O ATOM 992 CB VAL A 64 -3.296 -12.148 5.795 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.574 -11.382 5.449 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.213 -13.347 4.838 1.00 0.00 C ATOM 0 H VAL A 64 -1.046 -12.904 6.517 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.930 -10.922 4.659 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.333 -12.483 6.832 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.432 -12.048 5.537 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.693 -10.544 6.136 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.508 -11.007 4.428 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -4.113 -13.954 4.936 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -3.127 -12.989 3.812 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.340 -13.951 5.086 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.776 -10.043 7.824 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.720 -8.884 8.732 1.00 0.00 C ATOM 1006 C GLU A 65 -0.905 -7.712 8.140 1.00 0.00 C ATOM 1007 O GLU A 65 -1.501 -6.666 7.866 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.217 -9.312 10.128 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.352 -9.679 11.099 1.00 0.00 C ATOM 1010 CD GLU A 65 -2.774 -8.491 11.994 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -3.020 -7.376 11.471 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -2.850 -8.669 13.235 1.00 0.00 O ATOM 0 H GLU A 65 -1.469 -10.909 8.266 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.735 -8.504 8.851 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.551 -10.168 10.020 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.628 -8.502 10.558 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.215 -10.025 10.530 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.032 -10.509 11.729 1.00 0.00 H new ATOM 1019 N PRO A 66 0.415 -7.842 7.880 1.00 0.00 N ATOM 1020 CA PRO A 66 1.205 -6.773 7.274 1.00 0.00 C ATOM 1021 C PRO A 66 0.786 -6.447 5.831 1.00 0.00 C ATOM 1022 O PRO A 66 0.823 -5.274 5.464 1.00 0.00 O ATOM 1023 CB PRO A 66 2.667 -7.208 7.384 1.00 0.00 C ATOM 1024 CG PRO A 66 2.584 -8.732 7.454 1.00 0.00 C ATOM 1025 CD PRO A 66 1.270 -8.977 8.186 1.00 0.00 C ATOM 0 HA PRO A 66 1.038 -5.834 7.802 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.249 -6.877 6.524 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.144 -6.791 8.271 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.581 -9.181 6.461 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.431 -9.157 7.993 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.810 -9.910 7.858 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.433 -9.062 9.260 1.00 0.00 H new ATOM 1033 N LEU A 67 0.315 -7.416 5.030 1.00 0.00 N ATOM 1034 CA LEU A 67 -0.260 -7.149 3.700 1.00 0.00 C ATOM 1035 C LEU A 67 -1.413 -6.131 3.780 1.00 0.00 C ATOM 1036 O LEU A 67 -1.388 -5.115 3.088 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.692 -8.474 3.041 1.00 0.00 C ATOM 1038 CG LEU A 67 -1.379 -8.331 1.667 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.466 -7.704 0.611 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.822 -9.708 1.168 1.00 0.00 C ATOM 0 H LEU A 67 0.321 -8.404 5.284 1.00 0.00 H new ATOM 0 HA LEU A 67 0.504 -6.695 3.069 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.188 -9.107 2.925 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.372 -8.993 3.717 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.233 -7.669 1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.002 -7.628 -0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -0.163 -6.709 0.937 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.418 -8.327 0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.307 -9.605 0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.952 -10.357 1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.523 -10.144 1.879 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.400 -6.372 4.647 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.488 -5.432 4.917 1.00 0.00 C ATOM 1054 C CYS A 68 -2.966 -4.101 5.496 1.00 0.00 C ATOM 1055 O CYS A 68 -3.258 -3.026 4.966 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.488 -6.114 5.862 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.970 -5.079 6.030 1.00 0.00 S ATOM 0 H CYS A 68 -2.466 -7.235 5.186 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.987 -5.173 3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.760 -7.095 5.473 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -4.031 -6.273 6.839 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.816 -5.659 6.829 1.00 0.00 H new ATOM 1063 N ARG A 69 -2.171 -4.171 6.575 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.665 -3.022 7.342 1.00 0.00 C ATOM 1065 C ARG A 69 -0.852 -2.042 6.492 1.00 0.00 C ATOM 1066 O ARG A 69 -1.187 -0.862 6.460 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.874 -3.533 8.557 1.00 0.00 C ATOM 1068 CG ARG A 69 -0.554 -2.427 9.571 1.00 0.00 C ATOM 1069 CD ARG A 69 0.339 -2.987 10.689 1.00 0.00 C ATOM 1070 NE ARG A 69 0.725 -1.952 11.668 1.00 0.00 N ATOM 1071 CZ ARG A 69 1.586 -0.964 11.493 1.00 0.00 C ATOM 1072 NH1 ARG A 69 2.227 -0.778 10.375 1.00 0.00 N ATOM 1073 NH2 ARG A 69 1.844 -0.116 12.441 1.00 0.00 N ATOM 0 H ARG A 69 -1.851 -5.063 6.951 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.521 -2.445 7.691 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -1.446 -4.318 9.052 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.057 -3.985 8.214 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -0.051 -1.598 9.072 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.477 -2.031 9.994 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.187 -3.792 11.203 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.237 -3.422 10.250 1.00 0.00 H new ATOM 0 HE ARG A 69 0.277 -2.005 12.583 1.00 0.00 H new ATOM 0 HH11 ARG A 69 2.074 -1.409 9.588 1.00 0.00 H new ATOM 0 HH12 ARG A 69 2.882 -0.001 10.286 1.00 0.00 H new ATOM 0 HH21 ARG A 69 1.379 -0.204 13.344 1.00 0.00 H new ATOM 0 HH22 ARG A 69 2.512 0.638 12.283 1.00 0.00 H new ATOM 1087 N ARG A 70 0.197 -2.496 5.793 1.00 0.00 N ATOM 1088 CA ARG A 70 1.073 -1.629 4.976 1.00 0.00 C ATOM 1089 C ARG A 70 0.311 -0.911 3.854 1.00 0.00 C ATOM 1090 O ARG A 70 0.556 0.274 3.620 1.00 0.00 O ATOM 1091 CB ARG A 70 2.259 -2.429 4.404 1.00 0.00 C ATOM 1092 CG ARG A 70 3.250 -2.995 5.441 1.00 0.00 C ATOM 1093 CD ARG A 70 3.747 -2.004 6.507 1.00 0.00 C ATOM 1094 NE ARG A 70 4.894 -2.578 7.233 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.690 -1.998 8.113 1.00 0.00 C ATOM 1096 NH1 ARG A 70 5.529 -0.780 8.543 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.700 -2.663 8.597 1.00 0.00 N ATOM 0 H ARG A 70 0.468 -3.479 5.775 1.00 0.00 H new ATOM 0 HA ARG A 70 1.459 -0.857 5.642 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.864 -3.258 3.817 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.809 -1.786 3.717 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.775 -3.835 5.947 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.115 -3.391 4.909 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.037 -1.065 6.035 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.942 -1.774 7.205 1.00 0.00 H new ATOM 0 HE ARG A 70 5.101 -3.556 7.028 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.752 -0.216 8.199 1.00 0.00 H new ATOM 0 HH12 ARG A 70 6.180 -0.390 9.224 1.00 0.00 H new ATOM 0 HH21 ARG A 70 6.870 -3.623 8.296 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.321 -2.224 9.277 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.641 -1.592 3.206 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.571 -0.977 2.250 1.00 0.00 C ATOM 1113 C LEU A 71 -2.434 0.105 2.927 1.00 0.00 C ATOM 1114 O LEU A 71 -2.458 1.248 2.467 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.420 -2.056 1.546 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.631 -3.003 0.617 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.559 -4.085 0.057 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -0.998 -2.284 -0.574 1.00 0.00 C ATOM 0 H LEU A 71 -0.789 -2.593 3.331 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.990 -0.471 1.479 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.924 -2.653 2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.197 -1.562 0.962 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.837 -3.429 1.230 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.992 -4.748 -0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.983 -4.662 0.879 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.363 -3.617 -0.510 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.458 -3.004 -1.189 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.778 -1.811 -1.170 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.306 -1.523 -0.214 1.00 0.00 H new ATOM 1130 N ASN A 72 -3.096 -0.217 4.043 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.910 0.720 4.829 1.00 0.00 C ATOM 1132 C ASN A 72 -3.137 1.974 5.298 1.00 0.00 C ATOM 1133 O ASN A 72 -3.664 3.084 5.205 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.538 -0.042 6.011 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.289 0.876 6.962 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -4.815 1.225 8.032 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -6.473 1.320 6.598 1.00 0.00 N ATOM 0 H ASN A 72 -3.081 -1.158 4.435 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.694 1.110 4.179 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -5.221 -0.801 5.628 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.755 -0.565 6.559 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -6.990 1.953 7.208 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -6.873 1.032 5.705 1.00 0.00 H new ATOM 1144 N THR A 73 -1.897 1.830 5.774 1.00 0.00 N ATOM 1145 CA THR A 73 -1.090 2.955 6.278 1.00 0.00 C ATOM 1146 C THR A 73 -0.814 4.007 5.199 1.00 0.00 C ATOM 1147 O THR A 73 -1.007 5.198 5.447 1.00 0.00 O ATOM 1148 CB THR A 73 0.227 2.477 6.907 1.00 0.00 C ATOM 1149 OG1 THR A 73 -0.032 1.552 7.943 1.00 0.00 O ATOM 1150 CG2 THR A 73 0.993 3.634 7.545 1.00 0.00 C ATOM 0 H THR A 73 -1.420 0.930 5.823 1.00 0.00 H new ATOM 0 HA THR A 73 -1.689 3.429 7.056 1.00 0.00 H new ATOM 0 HB THR A 73 0.811 2.028 6.104 1.00 0.00 H new ATOM 0 HG1 THR A 73 -0.397 0.727 7.561 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.920 3.261 7.981 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.224 4.380 6.785 1.00 0.00 H new ATOM 0 HG23 THR A 73 0.382 4.088 8.325 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.410 3.600 3.989 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.248 4.529 2.860 1.00 0.00 C ATOM 1160 C LEU A 74 -1.590 5.029 2.288 1.00 0.00 C ATOM 1161 O LEU A 74 -1.649 6.153 1.791 1.00 0.00 O ATOM 1162 CB LEU A 74 0.627 3.882 1.773 1.00 0.00 C ATOM 1163 CG LEU A 74 2.137 3.879 2.094 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.913 3.119 1.017 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.707 5.299 2.157 1.00 0.00 C ATOM 0 H LEU A 74 -0.188 2.630 3.765 1.00 0.00 H new ATOM 0 HA LEU A 74 0.255 5.419 3.239 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.297 2.854 1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.468 4.410 0.833 1.00 0.00 H new ATOM 0 HG LEU A 74 2.247 3.397 3.065 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.976 3.127 1.260 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.559 2.089 0.972 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.758 3.598 0.050 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.772 5.254 2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.562 5.792 1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.193 5.863 2.935 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.682 4.264 2.407 1.00 0.00 N ATOM 1178 CA ASN A 75 -4.026 4.680 1.978 1.00 0.00 C ATOM 1179 C ASN A 75 -4.515 5.962 2.699 1.00 0.00 C ATOM 1180 O ASN A 75 -5.147 6.820 2.078 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.994 3.494 2.162 1.00 0.00 C ATOM 1182 CG ASN A 75 -6.317 3.630 1.427 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -6.562 4.533 0.642 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -7.217 2.697 1.641 1.00 0.00 N ATOM 0 H ASN A 75 -2.658 3.327 2.809 1.00 0.00 H new ATOM 0 HA ASN A 75 -3.990 4.951 0.923 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.499 2.584 1.824 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -5.197 3.371 3.226 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -8.112 2.730 1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -7.021 1.939 2.295 1.00 0.00 H new ATOM 1191 N LYS A 76 -4.145 6.151 3.978 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.369 7.394 4.750 1.00 0.00 C ATOM 1193 C LYS A 76 -3.819 8.639 4.033 1.00 0.00 C ATOM 1194 O LYS A 76 -4.489 9.671 3.999 1.00 0.00 O ATOM 1195 CB LYS A 76 -3.759 7.223 6.157 1.00 0.00 C ATOM 1196 CG LYS A 76 -3.942 8.427 7.109 1.00 0.00 C ATOM 1197 CD LYS A 76 -4.720 8.096 8.396 1.00 0.00 C ATOM 1198 CE LYS A 76 -6.214 7.817 8.161 1.00 0.00 C ATOM 1199 NZ LYS A 76 -6.966 9.048 7.789 1.00 0.00 N ATOM 0 H LYS A 76 -3.670 5.429 4.520 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.442 7.562 4.840 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -4.202 6.343 6.622 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -2.693 7.024 6.051 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -2.960 8.815 7.380 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -4.463 9.222 6.576 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -4.267 7.225 8.870 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -4.620 8.927 9.094 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -6.323 7.074 7.371 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -6.648 7.388 9.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -7.971 8.814 7.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -6.871 9.755 8.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -6.582 9.435 6.904 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.629 8.537 3.435 1.00 0.00 N ATOM 1214 CA CYS A 77 -1.978 9.617 2.681 1.00 0.00 C ATOM 1215 C CYS A 77 -2.372 9.662 1.186 1.00 0.00 C ATOM 1216 O CYS A 77 -2.225 10.709 0.549 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.457 9.473 2.834 1.00 0.00 C ATOM 1218 SG CYS A 77 0.011 9.647 4.582 1.00 0.00 S ATOM 0 H CYS A 77 -2.076 7.680 3.461 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.324 10.562 3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.136 8.502 2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.050 10.230 2.236 1.00 0.00 H new ATOM 0 HG CYS A 77 1.299 9.521 4.701 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.879 8.561 0.619 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.345 8.481 -0.771 1.00 0.00 C ATOM 1226 C ALA A 78 -4.624 9.305 -1.042 1.00 0.00 C ATOM 1227 O ALA A 78 -4.829 9.768 -2.165 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.569 7.006 -1.130 1.00 0.00 C ATOM 0 H ALA A 78 -2.979 7.681 1.125 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.573 8.920 -1.403 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.916 6.931 -2.161 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.633 6.459 -1.021 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -4.318 6.579 -0.463 1.00 0.00 H new