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 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= -0.0147 X(o=-0.015,f=-0.015) 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=-1.6!) USER MOD Single : A 48 ASN : amide:sc= -0.0791 K(o=-0.079,f=-1.8) 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 62:sc= 0.359 USER MOD Single : A 75 ASN : amide:sc= -0.0714 X(o=-0.071,f=0) USER MOD Single : A 76 LYS NZ :NH3+ -162:sc= -0.0402 (180deg=-0.542) USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 8.620 7.054 8.426 1.00 0.00 N ATOM 275 CA ILE A 19 9.420 5.838 8.215 1.00 0.00 C ATOM 276 C ILE A 19 8.498 4.647 7.919 1.00 0.00 C ATOM 277 O ILE A 19 8.812 3.855 7.033 1.00 0.00 O ATOM 278 CB ILE A 19 10.380 5.566 9.403 1.00 0.00 C ATOM 279 CG1 ILE A 19 11.435 6.688 9.571 1.00 0.00 C ATOM 280 CG2 ILE A 19 11.138 4.241 9.190 1.00 0.00 C ATOM 281 CD1 ILE A 19 10.979 7.894 10.402 1.00 0.00 C ATOM 0 HA ILE A 19 10.059 5.989 7.345 1.00 0.00 H new ATOM 0 HB ILE A 19 9.758 5.521 10.297 1.00 0.00 H new ATOM 0 HG12 ILE A 19 12.324 6.262 10.036 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.729 7.039 8.582 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.807 4.065 10.032 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.424 3.421 9.117 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.720 4.299 8.270 1.00 0.00 H new ATOM 0 HD11 ILE A 19 11.788 8.622 10.460 1.00 0.00 H new ATOM 0 HD12 ILE A 19 10.110 8.353 9.930 1.00 0.00 H new ATOM 0 HD13 ILE A 19 10.714 7.564 11.407 1.00 0.00 H new ATOM 293 N GLU A 20 7.323 4.556 8.555 1.00 0.00 N ATOM 294 CA GLU A 20 6.306 3.542 8.220 1.00 0.00 C ATOM 295 C GLU A 20 5.895 3.579 6.731 1.00 0.00 C ATOM 296 O GLU A 20 5.634 2.530 6.143 1.00 0.00 O ATOM 297 CB GLU A 20 5.064 3.672 9.124 1.00 0.00 C ATOM 298 CG GLU A 20 5.142 2.863 10.426 1.00 0.00 C ATOM 299 CD GLU A 20 6.099 3.467 11.471 1.00 0.00 C ATOM 300 OE1 GLU A 20 5.663 4.347 12.252 1.00 0.00 O ATOM 301 OE2 GLU A 20 7.270 3.022 11.556 1.00 0.00 O ATOM 0 H GLU A 20 7.048 5.179 9.314 1.00 0.00 H new ATOM 0 HA GLU A 20 6.771 2.573 8.403 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.918 4.723 9.372 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.186 3.352 8.563 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.144 2.790 10.859 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.464 1.848 10.194 1.00 0.00 H new ATOM 308 N ALA A 21 5.908 4.756 6.094 1.00 0.00 N ATOM 309 CA ALA A 21 5.714 4.925 4.651 1.00 0.00 C ATOM 310 C ALA A 21 6.781 4.190 3.805 1.00 0.00 C ATOM 311 O ALA A 21 6.446 3.418 2.900 1.00 0.00 O ATOM 312 CB ALA A 21 5.699 6.430 4.351 1.00 0.00 C ATOM 0 H ALA A 21 6.058 5.639 6.582 1.00 0.00 H new ATOM 0 HA ALA A 21 4.765 4.469 4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.556 6.586 3.282 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.884 6.902 4.899 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.647 6.872 4.659 1.00 0.00 H new ATOM 318 N LYS A 22 8.069 4.409 4.103 1.00 0.00 N ATOM 319 CA LYS A 22 9.207 3.733 3.451 1.00 0.00 C ATOM 320 C LYS A 22 9.214 2.226 3.727 1.00 0.00 C ATOM 321 O LYS A 22 9.389 1.431 2.804 1.00 0.00 O ATOM 322 CB LYS A 22 10.533 4.375 3.894 1.00 0.00 C ATOM 323 CG LYS A 22 10.711 5.778 3.287 1.00 0.00 C ATOM 324 CD LYS A 22 12.077 6.399 3.625 1.00 0.00 C ATOM 325 CE LYS A 22 12.249 6.786 5.103 1.00 0.00 C ATOM 326 NZ LYS A 22 11.417 7.961 5.478 1.00 0.00 N ATOM 0 H LYS A 22 8.359 5.075 4.819 1.00 0.00 H new ATOM 0 HA LYS A 22 9.094 3.861 2.374 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.561 4.442 4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.365 3.739 3.593 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.601 5.718 2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.919 6.431 3.652 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.861 5.692 3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.221 7.287 3.010 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.981 5.937 5.732 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.298 7.009 5.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.566 8.185 6.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.690 8.779 4.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.413 7.741 5.317 1.00 0.00 H new ATOM 340 N GLU A 23 8.974 1.834 4.977 1.00 0.00 N ATOM 341 CA GLU A 23 8.865 0.434 5.402 1.00 0.00 C ATOM 342 C GLU A 23 7.715 -0.302 4.702 1.00 0.00 C ATOM 343 O GLU A 23 7.891 -1.457 4.334 1.00 0.00 O ATOM 344 CB GLU A 23 8.698 0.346 6.928 1.00 0.00 C ATOM 345 CG GLU A 23 9.973 0.700 7.705 1.00 0.00 C ATOM 346 CD GLU A 23 11.070 -0.368 7.526 1.00 0.00 C ATOM 347 OE1 GLU A 23 10.975 -1.451 8.155 1.00 0.00 O ATOM 348 OE2 GLU A 23 12.037 -0.135 6.761 1.00 0.00 O ATOM 0 H GLU A 23 8.846 2.495 5.743 1.00 0.00 H new ATOM 0 HA GLU A 23 9.792 -0.060 5.110 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.896 1.016 7.237 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.389 -0.665 7.194 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.348 1.666 7.367 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.736 0.803 8.764 1.00 0.00 H new ATOM 355 N ALA A 24 6.561 0.335 4.475 1.00 0.00 N ATOM 356 CA ALA A 24 5.469 -0.229 3.676 1.00 0.00 C ATOM 357 C ALA A 24 5.911 -0.563 2.242 1.00 0.00 C ATOM 358 O ALA A 24 5.747 -1.700 1.791 1.00 0.00 O ATOM 359 CB ALA A 24 4.272 0.734 3.699 1.00 0.00 C ATOM 0 H ALA A 24 6.358 1.264 4.844 1.00 0.00 H new ATOM 0 HA ALA A 24 5.167 -1.177 4.121 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.458 0.317 3.106 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.937 0.874 4.727 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.570 1.695 3.281 1.00 0.00 H new ATOM 365 N CYS A 25 6.496 0.413 1.540 1.00 0.00 N ATOM 366 CA CYS A 25 7.015 0.253 0.181 1.00 0.00 C ATOM 367 C CYS A 25 8.054 -0.884 0.089 1.00 0.00 C ATOM 368 O CYS A 25 7.900 -1.805 -0.713 1.00 0.00 O ATOM 369 CB CYS A 25 7.575 1.607 -0.280 1.00 0.00 C ATOM 370 SG CYS A 25 8.032 1.535 -2.035 1.00 0.00 S ATOM 0 H CYS A 25 6.624 1.355 1.910 1.00 0.00 H new ATOM 0 HA CYS A 25 6.209 -0.046 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.831 2.388 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.446 1.871 0.319 1.00 0.00 H new ATOM 0 HG CYS A 25 8.502 2.688 -2.409 1.00 0.00 H new ATOM 376 N ASP A 26 9.101 -0.845 0.919 1.00 0.00 N ATOM 377 CA ASP A 26 10.173 -1.849 0.926 1.00 0.00 C ATOM 378 C ASP A 26 9.689 -3.254 1.338 1.00 0.00 C ATOM 379 O ASP A 26 10.033 -4.240 0.681 1.00 0.00 O ATOM 380 CB ASP A 26 11.307 -1.365 1.839 1.00 0.00 C ATOM 381 CG ASP A 26 12.533 -2.291 1.749 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.270 -2.215 0.738 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.770 -3.082 2.694 1.00 0.00 O ATOM 0 H ASP A 26 9.231 -0.108 1.613 1.00 0.00 H new ATOM 0 HA ASP A 26 10.536 -1.954 -0.096 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.593 -0.351 1.560 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.954 -1.324 2.870 1.00 0.00 H new ATOM 388 N TRP A 27 8.864 -3.360 2.388 1.00 0.00 N ATOM 389 CA TRP A 27 8.326 -4.637 2.869 1.00 0.00 C ATOM 390 C TRP A 27 7.484 -5.356 1.813 1.00 0.00 C ATOM 391 O TRP A 27 7.655 -6.559 1.632 1.00 0.00 O ATOM 392 CB TRP A 27 7.515 -4.452 4.157 1.00 0.00 C ATOM 393 CG TRP A 27 6.929 -5.725 4.687 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.553 -6.591 5.518 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.646 -6.337 4.356 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.749 -7.697 5.717 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.578 -7.609 4.995 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.545 -5.966 3.551 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.490 -8.476 4.824 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.438 -6.820 3.392 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.410 -8.077 4.018 1.00 0.00 C ATOM 0 H TRP A 27 8.550 -2.556 2.931 1.00 0.00 H new ATOM 0 HA TRP A 27 9.188 -5.268 3.084 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.157 -4.012 4.920 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.710 -3.742 3.970 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.528 -6.441 5.958 1.00 0.00 H new ATOM 0 HE1 TRP A 27 6.992 -8.481 6.323 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.554 -5.010 3.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 4.482 -9.442 5.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.603 -6.506 2.783 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.563 -8.733 3.881 1.00 0.00 H new ATOM 412 N LEU A 28 6.609 -4.649 1.084 1.00 0.00 N ATOM 413 CA LEU A 28 5.785 -5.254 0.026 1.00 0.00 C ATOM 414 C LEU A 28 6.637 -5.953 -1.050 1.00 0.00 C ATOM 415 O LEU A 28 6.289 -7.049 -1.496 1.00 0.00 O ATOM 416 CB LEU A 28 4.870 -4.175 -0.587 1.00 0.00 C ATOM 417 CG LEU A 28 3.637 -3.827 0.267 1.00 0.00 C ATOM 418 CD1 LEU A 28 2.986 -2.540 -0.239 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.579 -4.933 0.230 1.00 0.00 C ATOM 0 H LEU A 28 6.452 -3.649 1.209 1.00 0.00 H new ATOM 0 HA LEU A 28 5.168 -6.034 0.473 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.454 -3.269 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.534 -4.514 -1.567 1.00 0.00 H new ATOM 0 HG LEU A 28 3.993 -3.707 1.290 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.116 -2.307 0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.703 -1.721 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.674 -2.673 -1.275 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.728 -4.643 0.847 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.248 -5.085 -0.797 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.007 -5.859 0.614 1.00 0.00 H new ATOM 431 N ARG A 29 7.789 -5.371 -1.421 1.00 0.00 N ATOM 432 CA ARG A 29 8.770 -6.007 -2.320 1.00 0.00 C ATOM 433 C ARG A 29 9.424 -7.233 -1.677 1.00 0.00 C ATOM 434 O ARG A 29 9.398 -8.315 -2.264 1.00 0.00 O ATOM 435 CB ARG A 29 9.826 -5.001 -2.819 1.00 0.00 C ATOM 436 CG ARG A 29 9.202 -3.731 -3.425 1.00 0.00 C ATOM 437 CD ARG A 29 10.082 -3.045 -4.478 1.00 0.00 C ATOM 438 NE ARG A 29 11.371 -2.568 -3.939 1.00 0.00 N ATOM 439 CZ ARG A 29 11.612 -1.442 -3.290 1.00 0.00 C ATOM 440 NH1 ARG A 29 10.660 -0.640 -2.908 1.00 0.00 N ATOM 441 NH2 ARG A 29 12.836 -1.093 -3.017 1.00 0.00 N ATOM 0 H ARG A 29 8.069 -4.442 -1.105 1.00 0.00 H new ATOM 0 HA ARG A 29 8.218 -6.357 -3.192 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.475 -4.721 -1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.455 -5.483 -3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.245 -3.990 -3.879 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.994 -3.023 -2.623 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.273 -3.743 -5.293 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.538 -2.201 -4.902 1.00 0.00 H new ATOM 0 HE ARG A 29 12.173 -3.182 -4.085 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.687 -0.872 -3.108 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.887 0.220 -2.409 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.612 -1.689 -3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.019 -0.223 -2.516 1.00 0.00 H new ATOM 455 N ALA A 30 9.966 -7.091 -0.467 1.00 0.00 N ATOM 456 CA ALA A 30 10.626 -8.172 0.279 1.00 0.00 C ATOM 457 C ALA A 30 9.706 -9.380 0.580 1.00 0.00 C ATOM 458 O ALA A 30 10.159 -10.527 0.562 1.00 0.00 O ATOM 459 CB ALA A 30 11.208 -7.580 1.567 1.00 0.00 C ATOM 0 H ALA A 30 9.960 -6.204 0.036 1.00 0.00 H new ATOM 0 HA ALA A 30 11.417 -8.579 -0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.703 -8.366 2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.930 -6.803 1.316 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.405 -7.149 2.165 1.00 0.00 H new ATOM 465 N ALA A 31 8.410 -9.139 0.804 1.00 0.00 N ATOM 466 CA ALA A 31 7.360 -10.143 1.000 1.00 0.00 C ATOM 467 C ALA A 31 6.984 -10.932 -0.278 1.00 0.00 C ATOM 468 O ALA A 31 6.194 -11.877 -0.205 1.00 0.00 O ATOM 469 CB ALA A 31 6.134 -9.424 1.582 1.00 0.00 C ATOM 0 H ALA A 31 8.046 -8.187 0.856 1.00 0.00 H new ATOM 0 HA ALA A 31 7.743 -10.901 1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.331 -10.144 1.741 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.400 -8.962 2.533 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.799 -8.655 0.886 1.00 0.00 H new ATOM 475 N GLY A 32 7.537 -10.567 -1.442 1.00 0.00 N ATOM 476 CA GLY A 32 7.331 -11.251 -2.725 1.00 0.00 C ATOM 477 C GLY A 32 6.222 -10.660 -3.606 1.00 0.00 C ATOM 478 O GLY A 32 5.890 -11.260 -4.631 1.00 0.00 O ATOM 0 H GLY A 32 8.159 -9.763 -1.519 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.267 -11.232 -3.284 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.099 -12.298 -2.528 1.00 0.00 H new ATOM 482 N PHE A 33 5.661 -9.496 -3.247 1.00 0.00 N ATOM 483 CA PHE A 33 4.597 -8.807 -3.995 1.00 0.00 C ATOM 484 C PHE A 33 4.966 -7.345 -4.347 1.00 0.00 C ATOM 485 O PHE A 33 4.257 -6.408 -3.959 1.00 0.00 O ATOM 486 CB PHE A 33 3.272 -8.920 -3.219 1.00 0.00 C ATOM 487 CG PHE A 33 2.825 -10.325 -2.842 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.670 -11.319 -3.828 1.00 0.00 C ATOM 489 CD2 PHE A 33 2.525 -10.630 -1.500 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.237 -12.611 -3.474 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.082 -11.918 -1.147 1.00 0.00 C ATOM 492 CZ PHE A 33 1.942 -12.910 -2.133 1.00 0.00 C ATOM 0 H PHE A 33 5.942 -8.993 -2.405 1.00 0.00 H new ATOM 0 HA PHE A 33 4.473 -9.301 -4.959 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.361 -8.333 -2.305 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.485 -8.461 -3.818 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.884 -11.089 -4.861 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.635 -9.872 -0.739 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.132 -13.372 -4.233 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.849 -12.145 -0.117 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.608 -13.900 -1.860 1.00 0.00 H new ATOM 502 N PRO A 34 6.049 -7.107 -5.126 1.00 0.00 N ATOM 503 CA PRO A 34 6.502 -5.758 -5.484 1.00 0.00 C ATOM 504 C PRO A 34 5.523 -4.988 -6.382 1.00 0.00 C ATOM 505 O PRO A 34 5.575 -3.758 -6.435 1.00 0.00 O ATOM 506 CB PRO A 34 7.859 -5.953 -6.175 1.00 0.00 C ATOM 507 CG PRO A 34 7.754 -7.353 -6.772 1.00 0.00 C ATOM 508 CD PRO A 34 6.923 -8.103 -5.734 1.00 0.00 C ATOM 0 HA PRO A 34 6.573 -5.141 -4.588 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.030 -5.200 -6.944 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.685 -5.879 -5.467 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.268 -7.341 -7.747 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.735 -7.808 -6.910 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.343 -8.900 -6.200 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.563 -8.570 -4.985 1.00 0.00 H new ATOM 516 N GLN A 35 4.595 -5.691 -7.040 1.00 0.00 N ATOM 517 CA GLN A 35 3.493 -5.116 -7.817 1.00 0.00 C ATOM 518 C GLN A 35 2.689 -4.075 -7.022 1.00 0.00 C ATOM 519 O GLN A 35 2.395 -2.999 -7.540 1.00 0.00 O ATOM 520 CB GLN A 35 2.603 -6.244 -8.374 1.00 0.00 C ATOM 521 CG GLN A 35 1.862 -7.086 -7.314 1.00 0.00 C ATOM 522 CD GLN A 35 1.194 -8.318 -7.922 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.843 -9.282 -8.310 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.119 -8.346 -8.032 1.00 0.00 N ATOM 0 H GLN A 35 4.591 -6.711 -7.046 1.00 0.00 H new ATOM 0 HA GLN A 35 3.920 -4.569 -8.657 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.865 -5.804 -9.045 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.223 -6.910 -8.974 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.566 -7.399 -6.544 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.108 -6.470 -6.825 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.674 -7.552 -7.714 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.580 -9.162 -8.435 1.00 0.00 H new ATOM 533 N TYR A 36 2.378 -4.355 -5.749 1.00 0.00 N ATOM 534 CA TYR A 36 1.651 -3.427 -4.882 1.00 0.00 C ATOM 535 C TYR A 36 2.487 -2.180 -4.570 1.00 0.00 C ATOM 536 O TYR A 36 1.992 -1.069 -4.736 1.00 0.00 O ATOM 537 CB TYR A 36 1.204 -4.138 -3.597 1.00 0.00 C ATOM 538 CG TYR A 36 0.301 -5.347 -3.806 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.827 -5.264 -4.649 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.591 -6.560 -3.149 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.637 -6.396 -4.865 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.222 -7.690 -3.355 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.332 -7.616 -4.223 1.00 0.00 C ATOM 544 OH TYR A 36 -2.096 -8.722 -4.440 1.00 0.00 O ATOM 0 H TYR A 36 2.625 -5.234 -5.294 1.00 0.00 H new ATOM 0 HA TYR A 36 0.761 -3.090 -5.413 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.091 -4.457 -3.050 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.682 -3.419 -2.966 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.071 -4.329 -5.131 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.440 -6.622 -2.485 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.492 -6.331 -5.522 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.004 -8.616 -2.848 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.741 -9.472 -3.918 1.00 0.00 H new ATOM 554 N ALA A 37 3.761 -2.344 -4.190 1.00 0.00 N ATOM 555 CA ALA A 37 4.681 -1.236 -3.908 1.00 0.00 C ATOM 556 C ALA A 37 4.803 -0.253 -5.088 1.00 0.00 C ATOM 557 O ALA A 37 4.681 0.960 -4.907 1.00 0.00 O ATOM 558 CB ALA A 37 6.052 -1.810 -3.535 1.00 0.00 C ATOM 0 H ALA A 37 4.187 -3.263 -4.068 1.00 0.00 H new ATOM 0 HA ALA A 37 4.276 -0.662 -3.074 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.743 -0.994 -3.324 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.954 -2.441 -2.651 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.435 -2.404 -4.364 1.00 0.00 H new ATOM 564 N GLN A 38 5.007 -0.769 -6.307 1.00 0.00 N ATOM 565 CA GLN A 38 5.116 0.033 -7.534 1.00 0.00 C ATOM 566 C GLN A 38 3.856 0.871 -7.836 1.00 0.00 C ATOM 567 O GLN A 38 3.969 1.991 -8.336 1.00 0.00 O ATOM 568 CB GLN A 38 5.450 -0.898 -8.713 1.00 0.00 C ATOM 569 CG GLN A 38 6.904 -1.401 -8.687 1.00 0.00 C ATOM 570 CD GLN A 38 7.903 -0.306 -9.067 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.057 0.059 -10.227 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.615 0.272 -8.122 1.00 0.00 N ATOM 0 H GLN A 38 5.103 -1.771 -6.472 1.00 0.00 H new ATOM 0 HA GLN A 38 5.918 0.756 -7.383 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.775 -1.754 -8.696 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.271 -0.369 -9.649 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.139 -1.775 -7.690 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.008 -2.240 -9.375 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.503 -0.016 -7.150 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.279 1.008 -8.362 1.00 0.00 H new ATOM 581 N LEU A 39 2.664 0.373 -7.487 1.00 0.00 N ATOM 582 CA LEU A 39 1.374 1.060 -7.658 1.00 0.00 C ATOM 583 C LEU A 39 1.153 2.252 -6.696 1.00 0.00 C ATOM 584 O LEU A 39 0.176 2.985 -6.863 1.00 0.00 O ATOM 585 CB LEU A 39 0.239 0.014 -7.564 1.00 0.00 C ATOM 586 CG LEU A 39 0.148 -0.924 -8.786 1.00 0.00 C ATOM 587 CD1 LEU A 39 -0.819 -2.069 -8.485 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.341 -0.229 -10.062 1.00 0.00 C ATOM 0 H LEU A 39 2.565 -0.550 -7.064 1.00 0.00 H new ATOM 0 HA LEU A 39 1.374 1.521 -8.646 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.386 -0.588 -6.667 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.712 0.534 -7.446 1.00 0.00 H new ATOM 0 HG LEU A 39 1.163 -1.279 -8.964 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.881 -2.730 -9.350 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.460 -2.632 -7.624 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.807 -1.663 -8.267 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.379 -0.951 -10.878 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.337 0.182 -9.894 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.345 0.577 -10.323 1.00 0.00 H new ATOM 600 N TYR A 40 2.051 2.501 -5.731 1.00 0.00 N ATOM 601 CA TYR A 40 2.006 3.687 -4.858 1.00 0.00 C ATOM 602 C TYR A 40 2.085 5.003 -5.649 1.00 0.00 C ATOM 603 O TYR A 40 1.201 5.852 -5.545 1.00 0.00 O ATOM 604 CB TYR A 40 3.124 3.638 -3.802 1.00 0.00 C ATOM 605 CG TYR A 40 3.185 4.846 -2.877 1.00 0.00 C ATOM 606 CD1 TYR A 40 2.019 5.339 -2.252 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.419 5.484 -2.645 1.00 0.00 C ATOM 608 CE1 TYR A 40 2.082 6.479 -1.428 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.489 6.614 -1.807 1.00 0.00 C ATOM 610 CZ TYR A 40 3.317 7.129 -1.215 1.00 0.00 C ATOM 611 OH TYR A 40 3.379 8.254 -0.451 1.00 0.00 O ATOM 0 H TYR A 40 2.836 1.881 -5.532 1.00 0.00 H new ATOM 0 HA TYR A 40 1.039 3.664 -4.355 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.993 2.741 -3.196 1.00 0.00 H new ATOM 0 HB3 TYR A 40 4.082 3.541 -4.313 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.074 4.839 -2.407 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.316 5.105 -3.112 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.185 6.856 -0.959 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.441 7.087 -1.618 1.00 0.00 H new ATOM 0 HH TYR A 40 4.306 8.570 -0.408 1.00 0.00 H new ATOM 621 N GLU A 41 3.132 5.174 -6.461 1.00 0.00 N ATOM 622 CA GLU A 41 3.383 6.405 -7.232 1.00 0.00 C ATOM 623 C GLU A 41 2.382 6.618 -8.389 1.00 0.00 C ATOM 624 O GLU A 41 2.207 7.743 -8.862 1.00 0.00 O ATOM 625 CB GLU A 41 4.825 6.400 -7.762 1.00 0.00 C ATOM 626 CG GLU A 41 5.865 6.375 -6.631 1.00 0.00 C ATOM 627 CD GLU A 41 7.291 6.550 -7.188 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.901 5.549 -7.639 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.821 7.689 -7.173 1.00 0.00 O ATOM 0 H GLU A 41 3.841 4.455 -6.606 1.00 0.00 H new ATOM 0 HA GLU A 41 3.239 7.243 -6.549 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.970 5.531 -8.404 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.985 7.284 -8.380 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.650 7.170 -5.917 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.796 5.432 -6.089 1.00 0.00 H new ATOM 636 N ASP A 42 1.683 5.561 -8.817 1.00 0.00 N ATOM 637 CA ASP A 42 0.540 5.610 -9.743 1.00 0.00 C ATOM 638 C ASP A 42 -0.801 5.955 -9.052 1.00 0.00 C ATOM 639 O ASP A 42 -1.830 6.065 -9.725 1.00 0.00 O ATOM 640 CB ASP A 42 0.441 4.268 -10.491 1.00 0.00 C ATOM 641 CG ASP A 42 1.524 4.137 -11.574 1.00 0.00 C ATOM 642 OD1 ASP A 42 1.432 4.845 -12.608 1.00 0.00 O ATOM 643 OD2 ASP A 42 2.458 3.317 -11.416 1.00 0.00 O ATOM 0 H ASP A 42 1.904 4.611 -8.518 1.00 0.00 H new ATOM 0 HA ASP A 42 0.724 6.423 -10.446 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.537 3.448 -9.780 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.544 4.179 -10.949 1.00 0.00 H new ATOM 648 N SER A 43 -0.813 6.135 -7.723 1.00 0.00 N ATOM 649 CA SER A 43 -2.003 6.373 -6.879 1.00 0.00 C ATOM 650 C SER A 43 -3.046 5.240 -6.951 1.00 0.00 C ATOM 651 O SER A 43 -4.255 5.477 -6.906 1.00 0.00 O ATOM 652 CB SER A 43 -2.619 7.761 -7.150 1.00 0.00 C ATOM 653 OG SER A 43 -1.660 8.804 -7.006 1.00 0.00 O ATOM 0 H SER A 43 0.048 6.118 -7.176 1.00 0.00 H new ATOM 0 HA SER A 43 -1.651 6.368 -5.847 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.032 7.784 -8.158 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.447 7.931 -6.462 1.00 0.00 H new ATOM 0 HG SER A 43 -2.086 9.668 -7.187 1.00 0.00 H new ATOM 659 N GLN A 44 -2.579 3.990 -7.061 1.00 0.00 N ATOM 660 CA GLN A 44 -3.376 2.770 -7.274 1.00 0.00 C ATOM 661 C GLN A 44 -3.360 1.807 -6.062 1.00 0.00 C ATOM 662 O GLN A 44 -3.741 0.644 -6.186 1.00 0.00 O ATOM 663 CB GLN A 44 -2.903 2.104 -8.582 1.00 0.00 C ATOM 664 CG GLN A 44 -3.348 2.826 -9.866 1.00 0.00 C ATOM 665 CD GLN A 44 -4.791 2.529 -10.288 1.00 0.00 C ATOM 666 OE1 GLN A 44 -5.687 2.298 -9.486 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.077 2.509 -11.574 1.00 0.00 N ATOM 0 H GLN A 44 -1.581 3.789 -7.001 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.426 3.046 -7.371 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.815 2.046 -8.572 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.276 1.080 -8.609 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.238 3.901 -9.721 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.679 2.543 -10.679 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.348 2.698 -12.262 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.028 2.304 -11.882 1.00 0.00 H new ATOM 676 N PHE A 45 -2.941 2.271 -4.879 1.00 0.00 N ATOM 677 CA PHE A 45 -3.069 1.552 -3.598 1.00 0.00 C ATOM 678 C PHE A 45 -4.517 1.161 -3.210 1.00 0.00 C ATOM 679 O PHE A 45 -4.733 -0.005 -2.861 1.00 0.00 O ATOM 680 CB PHE A 45 -2.388 2.352 -2.468 1.00 0.00 C ATOM 681 CG PHE A 45 -1.065 1.776 -1.993 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.048 1.480 -2.919 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.843 1.544 -0.622 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.178 0.959 -2.475 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.390 1.024 -0.183 1.00 0.00 C ATOM 686 CZ PHE A 45 1.400 0.729 -1.110 1.00 0.00 C ATOM 0 H PHE A 45 -2.491 3.181 -4.779 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.556 0.601 -3.742 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.222 3.373 -2.813 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.070 2.409 -1.619 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.210 1.654 -3.972 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.620 1.765 0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.955 0.734 -3.190 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.558 0.852 0.870 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.344 0.327 -0.774 1.00 0.00 H new ATOM 696 N PRO A 46 -5.517 2.075 -3.216 1.00 0.00 N ATOM 697 CA PRO A 46 -6.889 1.763 -2.798 1.00 0.00 C ATOM 698 C PRO A 46 -7.676 0.990 -3.880 1.00 0.00 C ATOM 699 O PRO A 46 -8.495 1.557 -4.608 1.00 0.00 O ATOM 700 CB PRO A 46 -7.513 3.120 -2.436 1.00 0.00 C ATOM 701 CG PRO A 46 -6.795 4.097 -3.365 1.00 0.00 C ATOM 702 CD PRO A 46 -5.389 3.511 -3.461 1.00 0.00 C ATOM 0 HA PRO A 46 -6.911 1.085 -1.945 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.590 3.125 -2.603 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.352 3.370 -1.387 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.276 4.153 -4.341 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.784 5.108 -2.957 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.957 3.699 -4.444 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.726 3.972 -2.728 1.00 0.00 H new ATOM 710 N ILE A 47 -7.439 -0.325 -3.976 1.00 0.00 N ATOM 711 CA ILE A 47 -8.062 -1.252 -4.945 1.00 0.00 C ATOM 712 C ILE A 47 -8.633 -2.511 -4.260 1.00 0.00 C ATOM 713 O ILE A 47 -8.226 -3.640 -4.535 1.00 0.00 O ATOM 714 CB ILE A 47 -7.103 -1.569 -6.125 1.00 0.00 C ATOM 715 CG1 ILE A 47 -5.723 -2.102 -5.667 1.00 0.00 C ATOM 716 CG2 ILE A 47 -6.957 -0.319 -7.013 1.00 0.00 C ATOM 717 CD1 ILE A 47 -4.875 -2.673 -6.810 1.00 0.00 C ATOM 0 H ILE A 47 -6.781 -0.797 -3.356 1.00 0.00 H new ATOM 0 HA ILE A 47 -8.923 -0.746 -5.382 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.548 -2.379 -6.703 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.172 -1.294 -5.186 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.873 -2.877 -4.915 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.284 -0.538 -7.842 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -7.934 -0.034 -7.404 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.549 0.501 -6.422 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.923 -3.027 -6.415 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.405 -3.503 -7.277 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -4.693 -1.895 -7.552 1.00 0.00 H new ATOM 729 N ASN A 48 -9.610 -2.305 -3.366 1.00 0.00 N ATOM 730 CA ASN A 48 -10.286 -3.324 -2.546 1.00 0.00 C ATOM 731 C ASN A 48 -9.311 -4.280 -1.819 1.00 0.00 C ATOM 732 O ASN A 48 -9.096 -5.425 -2.223 1.00 0.00 O ATOM 733 CB ASN A 48 -11.354 -4.043 -3.403 1.00 0.00 C ATOM 734 CG ASN A 48 -12.215 -5.021 -2.615 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.137 -5.148 -1.401 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.080 -5.748 -3.287 1.00 0.00 N ATOM 0 H ASN A 48 -9.972 -1.369 -3.184 1.00 0.00 H new ATOM 0 HA ASN A 48 -10.797 -2.823 -1.724 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.999 -3.296 -3.865 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -10.857 -4.580 -4.211 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -13.679 -6.411 -2.796 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.152 -5.649 -4.300 1.00 0.00 H new ATOM 743 N ILE A 49 -8.735 -3.810 -0.704 1.00 0.00 N ATOM 744 CA ILE A 49 -7.754 -4.551 0.117 1.00 0.00 C ATOM 745 C ILE A 49 -8.308 -5.909 0.600 1.00 0.00 C ATOM 746 O ILE A 49 -7.570 -6.891 0.679 1.00 0.00 O ATOM 747 CB ILE A 49 -7.250 -3.662 1.286 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.544 -2.395 0.735 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.293 -4.439 2.213 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.175 -1.348 1.795 1.00 0.00 C ATOM 0 H ILE A 49 -8.940 -2.882 -0.335 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.896 -4.790 -0.511 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.118 -3.362 1.872 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.636 -2.700 0.215 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.193 -1.928 -0.005 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.959 -3.787 3.020 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.813 -5.300 2.633 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.430 -4.780 1.641 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.687 -0.500 1.314 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.079 -1.008 2.300 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.497 -1.792 2.524 1.00 0.00 H new ATOM 762 N VAL A 50 -9.615 -6.008 0.869 1.00 0.00 N ATOM 763 CA VAL A 50 -10.278 -7.255 1.308 1.00 0.00 C ATOM 764 C VAL A 50 -10.143 -8.383 0.270 1.00 0.00 C ATOM 765 O VAL A 50 -9.992 -9.548 0.645 1.00 0.00 O ATOM 766 CB VAL A 50 -11.759 -7.004 1.672 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.405 -8.239 2.315 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.908 -5.846 2.671 1.00 0.00 C ATOM 0 H VAL A 50 -10.255 -5.218 0.789 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.762 -7.588 2.208 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.256 -6.763 0.732 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.446 -8.021 2.556 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.361 -9.077 1.619 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -11.868 -8.497 3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.963 -5.699 2.903 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.365 -6.083 3.586 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.502 -4.934 2.234 1.00 0.00 H new ATOM 969 N LEU A 63 1.175 -13.556 7.039 1.00 0.00 N ATOM 970 CA LEU A 63 1.533 -12.492 6.088 1.00 0.00 C ATOM 971 C LEU A 63 0.360 -11.538 5.768 1.00 0.00 C ATOM 972 O LEU A 63 0.573 -10.410 5.321 1.00 0.00 O ATOM 973 CB LEU A 63 2.055 -13.169 4.801 1.00 0.00 C ATOM 974 CG LEU A 63 2.942 -12.265 3.923 1.00 0.00 C ATOM 975 CD1 LEU A 63 4.347 -12.117 4.517 1.00 0.00 C ATOM 976 CD2 LEU A 63 3.092 -12.874 2.531 1.00 0.00 C ATOM 0 HA LEU A 63 2.300 -11.864 6.542 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.623 -14.058 5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.203 -13.506 4.211 1.00 0.00 H new ATOM 0 HG LEU A 63 2.459 -11.289 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.948 -11.474 3.874 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.277 -11.674 5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.817 -13.098 4.589 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.720 -12.229 1.917 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.553 -13.858 2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.110 -12.970 2.068 1.00 0.00 H new ATOM 988 N VAL A 64 -0.885 -11.967 6.002 1.00 0.00 N ATOM 989 CA VAL A 64 -2.107 -11.218 5.655 1.00 0.00 C ATOM 990 C VAL A 64 -2.328 -9.999 6.570 1.00 0.00 C ATOM 991 O VAL A 64 -2.844 -8.974 6.122 1.00 0.00 O ATOM 992 CB VAL A 64 -3.325 -12.169 5.646 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.618 -11.453 5.258 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.128 -13.310 4.632 1.00 0.00 C ATOM 0 H VAL A 64 -1.080 -12.864 6.447 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.981 -10.813 4.651 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.404 -12.553 6.663 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.444 -12.164 5.266 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.820 -10.654 5.971 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.514 -11.030 4.259 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -4.000 -13.964 4.646 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -3.005 -12.892 3.633 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.240 -13.883 4.897 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.879 -10.060 7.827 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.844 -8.917 8.756 1.00 0.00 C ATOM 1006 C GLU A 65 -0.980 -7.750 8.230 1.00 0.00 C ATOM 1007 O GLU A 65 -1.534 -6.672 7.994 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.408 -9.375 10.165 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.579 -9.845 11.037 1.00 0.00 C ATOM 1010 CD GLU A 65 -3.278 -8.667 11.743 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -3.992 -7.881 11.074 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -3.119 -8.508 12.979 1.00 0.00 O ATOM 0 H GLU A 65 -1.521 -10.921 8.240 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.858 -8.524 8.829 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.686 -10.186 10.069 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.898 -8.552 10.666 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.301 -10.378 10.419 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.215 -10.552 11.783 1.00 0.00 H new ATOM 1019 N PRO A 66 0.342 -7.905 8.001 1.00 0.00 N ATOM 1020 CA PRO A 66 1.167 -6.828 7.459 1.00 0.00 C ATOM 1021 C PRO A 66 0.771 -6.421 6.031 1.00 0.00 C ATOM 1022 O PRO A 66 0.867 -5.236 5.715 1.00 0.00 O ATOM 1023 CB PRO A 66 2.619 -7.296 7.578 1.00 0.00 C ATOM 1024 CG PRO A 66 2.508 -8.817 7.606 1.00 0.00 C ATOM 1025 CD PRO A 66 1.175 -9.058 8.309 1.00 0.00 C ATOM 0 HA PRO A 66 1.018 -5.909 8.026 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.220 -6.954 6.736 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.090 -6.912 8.483 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.515 -9.240 6.601 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.337 -9.271 8.149 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.710 -9.979 7.958 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.315 -9.161 9.385 1.00 0.00 H new ATOM 1033 N LEU A 67 0.238 -7.330 5.199 1.00 0.00 N ATOM 1034 CA LEU A 67 -0.373 -6.984 3.905 1.00 0.00 C ATOM 1035 C LEU A 67 -1.481 -5.930 4.074 1.00 0.00 C ATOM 1036 O LEU A 67 -1.448 -4.893 3.413 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.883 -8.262 3.208 1.00 0.00 C ATOM 1038 CG LEU A 67 -1.594 -8.041 1.856 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.673 -7.429 0.798 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -2.114 -9.379 1.328 1.00 0.00 C ATOM 0 H LEU A 67 0.219 -8.329 5.405 1.00 0.00 H new ATOM 0 HA LEU A 67 0.385 -6.533 3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -0.037 -8.931 3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.571 -8.773 3.882 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.411 -7.342 2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.225 -7.296 -0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -0.311 -6.462 1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.174 -8.093 0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.616 -9.223 0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -1.279 -10.065 1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.818 -9.803 2.043 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.432 -6.161 4.987 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.457 -5.179 5.345 1.00 0.00 C ATOM 1054 C CYS A 68 -2.840 -3.873 5.880 1.00 0.00 C ATOM 1055 O CYS A 68 -3.117 -2.796 5.348 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.418 -5.815 6.358 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.835 -4.714 6.648 1.00 0.00 S ATOM 0 H CYS A 68 -2.511 -7.039 5.499 1.00 0.00 H new ATOM 0 HA CYS A 68 -4.013 -4.901 4.450 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.766 -6.779 5.986 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -3.897 -6.005 7.296 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.643 -5.263 7.506 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.989 -3.963 6.913 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.374 -2.812 7.602 1.00 0.00 C ATOM 1065 C ARG A 69 -0.595 -1.890 6.659 1.00 0.00 C ATOM 1066 O ARG A 69 -0.903 -0.704 6.604 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.487 -3.280 8.766 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.298 -3.859 9.938 1.00 0.00 C ATOM 1069 CD ARG A 69 -0.350 -4.400 11.016 1.00 0.00 C ATOM 1070 NE ARG A 69 -1.086 -4.862 12.209 1.00 0.00 N ATOM 1071 CZ ARG A 69 -0.588 -5.106 13.409 1.00 0.00 C ATOM 1072 NH1 ARG A 69 0.688 -5.006 13.664 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -1.369 -5.455 14.390 1.00 0.00 N ATOM 0 H ARG A 69 -1.700 -4.860 7.304 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.197 -2.219 8.001 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.210 -4.036 8.404 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.110 -2.440 9.123 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.941 -3.088 10.362 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.949 -4.657 9.581 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.234 -5.225 10.607 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.356 -3.621 11.303 1.00 0.00 H new ATOM 0 HE ARG A 69 -2.089 -5.009 12.095 1.00 0.00 H new ATOM 0 HH11 ARG A 69 1.336 -4.732 12.925 1.00 0.00 H new ATOM 0 HH12 ARG A 69 1.038 -5.202 14.602 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -2.374 -5.542 14.236 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -0.976 -5.641 15.313 1.00 0.00 H new ATOM 1087 N ARG A 70 0.385 -2.407 5.905 1.00 0.00 N ATOM 1088 CA ARG A 70 1.229 -1.605 4.996 1.00 0.00 C ATOM 1089 C ARG A 70 0.418 -0.879 3.917 1.00 0.00 C ATOM 1090 O ARG A 70 0.691 0.287 3.635 1.00 0.00 O ATOM 1091 CB ARG A 70 2.327 -2.474 4.352 1.00 0.00 C ATOM 1092 CG ARG A 70 3.385 -3.064 5.304 1.00 0.00 C ATOM 1093 CD ARG A 70 3.919 -2.114 6.387 1.00 0.00 C ATOM 1094 NE ARG A 70 5.240 -2.561 6.875 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.506 -3.526 7.738 1.00 0.00 C ATOM 1096 NH1 ARG A 70 4.567 -4.203 8.336 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.739 -3.831 8.021 1.00 0.00 N ATOM 0 H ARG A 70 0.619 -3.400 5.906 1.00 0.00 H new ATOM 0 HA ARG A 70 1.700 -0.837 5.610 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.845 -3.298 3.826 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.841 -1.873 3.601 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.957 -3.938 5.794 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.228 -3.414 4.707 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.998 -1.104 5.984 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.215 -2.071 7.218 1.00 0.00 H new ATOM 0 HE ARG A 70 6.047 -2.063 6.499 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.587 -3.995 8.144 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.812 -4.941 8.996 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.505 -3.325 7.576 1.00 0.00 H new ATOM 0 HH22 ARG A 70 6.940 -4.576 8.688 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.600 -1.536 3.349 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.556 -0.905 2.433 1.00 0.00 C ATOM 1113 C LEU A 71 -2.349 0.212 3.139 1.00 0.00 C ATOM 1114 O LEU A 71 -2.368 1.344 2.655 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.461 -1.970 1.781 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.723 -2.939 0.830 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.685 -4.021 0.338 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.141 -2.244 -0.402 1.00 0.00 C ATOM 0 H LEU A 71 -0.784 -2.526 3.513 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.006 -0.421 1.626 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.944 -2.550 2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.252 -1.466 1.225 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.902 -3.362 1.409 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.157 -4.700 -0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.071 -4.580 1.191 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.513 -3.556 -0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.636 -2.978 -1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.945 -1.774 -0.969 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.427 -1.483 -0.087 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.947 -0.073 4.301 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.704 0.875 5.132 1.00 0.00 C ATOM 1132 C ASN A 72 -2.897 2.124 5.563 1.00 0.00 C ATOM 1133 O ASN A 72 -3.457 3.222 5.603 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.260 0.106 6.343 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.071 0.985 7.284 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -6.101 1.538 6.928 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -4.630 1.148 8.512 1.00 0.00 N ATOM 0 H ASN A 72 -2.917 -1.008 4.706 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.516 1.282 4.530 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.886 -0.713 5.990 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.432 -0.340 6.894 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -5.147 1.735 9.166 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -3.770 0.687 8.811 1.00 0.00 H new ATOM 1144 N THR A 73 -1.593 1.990 5.843 1.00 0.00 N ATOM 1145 CA THR A 73 -0.684 3.108 6.173 1.00 0.00 C ATOM 1146 C THR A 73 -0.700 4.181 5.081 1.00 0.00 C ATOM 1147 O THR A 73 -1.082 5.325 5.333 1.00 0.00 O ATOM 1148 CB THR A 73 0.762 2.619 6.392 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.827 1.664 7.428 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.730 3.744 6.772 1.00 0.00 C ATOM 0 H THR A 73 -1.126 1.083 5.848 1.00 0.00 H new ATOM 0 HA THR A 73 -1.049 3.544 7.103 1.00 0.00 H new ATOM 0 HB THR A 73 1.058 2.192 5.434 1.00 0.00 H new ATOM 0 HG1 THR A 73 0.290 0.881 7.185 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.730 3.332 6.912 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.752 4.489 5.977 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.398 4.212 7.699 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.293 3.821 3.859 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.206 4.750 2.727 1.00 0.00 C ATOM 1160 C LEU A 74 -1.584 5.153 2.171 1.00 0.00 C ATOM 1161 O LEU A 74 -1.705 6.218 1.563 1.00 0.00 O ATOM 1162 CB LEU A 74 0.698 4.134 1.645 1.00 0.00 C ATOM 1163 CG LEU A 74 2.183 4.034 2.054 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.984 3.272 0.999 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.814 5.418 2.226 1.00 0.00 C ATOM 0 H LEU A 74 -0.012 2.869 3.626 1.00 0.00 H new ATOM 0 HA LEU A 74 0.237 5.681 3.080 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.330 3.137 1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.621 4.732 0.737 1.00 0.00 H new ATOM 0 HG LEU A 74 2.212 3.503 3.006 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.028 3.213 1.307 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.580 2.265 0.892 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.916 3.793 0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.859 5.308 2.514 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.752 5.965 1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.280 5.968 3.001 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.639 4.376 2.447 1.00 0.00 N ATOM 1178 CA ASN A 75 -4.034 4.723 2.140 1.00 0.00 C ATOM 1179 C ASN A 75 -4.452 6.069 2.764 1.00 0.00 C ATOM 1180 O ASN A 75 -5.129 6.873 2.121 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.951 3.583 2.619 1.00 0.00 C ATOM 1182 CG ASN A 75 -6.194 3.433 1.765 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -7.133 4.212 1.831 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.237 2.416 0.936 1.00 0.00 N ATOM 0 H ASN A 75 -2.545 3.467 2.901 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.130 4.844 1.061 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.394 2.646 2.610 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -5.245 3.769 3.652 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -7.056 2.274 0.345 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -5.451 1.767 0.883 1.00 0.00 H new ATOM 1191 N LYS A 76 -3.994 6.343 3.998 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.245 7.590 4.743 1.00 0.00 C ATOM 1193 C LYS A 76 -3.797 8.833 3.962 1.00 0.00 C ATOM 1194 O LYS A 76 -4.539 9.814 3.876 1.00 0.00 O ATOM 1195 CB LYS A 76 -3.548 7.498 6.118 1.00 0.00 C ATOM 1196 CG LYS A 76 -4.170 8.413 7.189 1.00 0.00 C ATOM 1197 CD LYS A 76 -5.533 7.941 7.734 1.00 0.00 C ATOM 1198 CE LYS A 76 -5.452 6.968 8.925 1.00 0.00 C ATOM 1199 NZ LYS A 76 -4.983 5.607 8.552 1.00 0.00 N ATOM 0 H LYS A 76 -3.420 5.682 4.521 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.319 7.702 4.889 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -3.587 6.466 6.467 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -2.495 7.755 6.000 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -3.472 8.499 8.022 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -4.289 9.411 6.768 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -6.110 8.815 8.036 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -6.084 7.459 6.926 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -4.779 7.382 9.676 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -6.436 6.890 9.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -5.235 4.935 9.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -5.435 5.316 7.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -3.950 5.617 8.429 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.613 8.770 3.350 1.00 0.00 N ATOM 1214 CA CYS A 77 -2.076 9.787 2.443 1.00 0.00 C ATOM 1215 C CYS A 77 -2.809 9.792 1.088 1.00 0.00 C ATOM 1216 O CYS A 77 -3.285 10.839 0.644 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.571 9.539 2.251 1.00 0.00 C ATOM 1218 SG CYS A 77 0.300 9.635 3.846 1.00 0.00 S ATOM 0 H CYS A 77 -1.979 7.981 3.477 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.233 10.770 2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.412 8.559 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.160 10.276 1.561 1.00 0.00 H new ATOM 0 HG CYS A 77 1.569 9.420 3.661 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.920 8.627 0.433 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.491 8.466 -0.910 1.00 0.00 C ATOM 1226 C ALA A 78 -4.964 8.918 -1.036 1.00 0.00 C ATOM 1227 O ALA A 78 -5.394 9.323 -2.118 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.327 6.999 -1.328 1.00 0.00 C ATOM 0 H ALA A 78 -2.605 7.745 0.837 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.944 9.129 -1.581 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.745 6.856 -2.324 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.268 6.740 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.851 6.358 -0.619 1.00 0.00 H new