USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=7 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 172:sc= -0.0575 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= -0.0178 X(o=-0.018,f=-0.018) 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 X(o=0,f=0) 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 180:sc= 0 USER MOD Single : A 75 ASN : amide:sc= -0.475 X(o=-0.48,f=-0.63) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 7.776 7.570 8.505 1.00 0.00 N ATOM 275 CA ILE A 19 8.891 6.615 8.437 1.00 0.00 C ATOM 276 C ILE A 19 8.352 5.201 8.159 1.00 0.00 C ATOM 277 O ILE A 19 8.915 4.475 7.339 1.00 0.00 O ATOM 278 CB ILE A 19 9.761 6.679 9.721 1.00 0.00 C ATOM 279 CG1 ILE A 19 10.375 8.085 9.960 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.924 5.673 9.620 1.00 0.00 C ATOM 281 CD1 ILE A 19 9.494 9.069 10.745 1.00 0.00 C ATOM 0 HA ILE A 19 9.546 6.887 7.610 1.00 0.00 H new ATOM 0 HB ILE A 19 9.097 6.441 10.552 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.318 7.964 10.493 1.00 0.00 H new ATOM 0 HG13 ILE A 19 10.611 8.528 8.992 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.529 5.725 10.525 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.525 4.665 9.508 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.542 5.917 8.756 1.00 0.00 H new ATOM 0 HD11 ILE A 19 10.018 10.018 10.855 1.00 0.00 H new ATOM 0 HD12 ILE A 19 8.560 9.230 10.207 1.00 0.00 H new ATOM 0 HD13 ILE A 19 9.278 8.657 11.731 1.00 0.00 H new ATOM 293 N GLU A 20 7.208 4.832 8.748 1.00 0.00 N ATOM 294 CA GLU A 20 6.467 3.611 8.391 1.00 0.00 C ATOM 295 C GLU A 20 6.110 3.556 6.893 1.00 0.00 C ATOM 296 O GLU A 20 6.125 2.479 6.300 1.00 0.00 O ATOM 297 CB GLU A 20 5.181 3.488 9.227 1.00 0.00 C ATOM 298 CG GLU A 20 5.422 3.222 10.719 1.00 0.00 C ATOM 299 CD GLU A 20 5.972 1.804 10.963 1.00 0.00 C ATOM 300 OE1 GLU A 20 5.179 0.832 10.944 1.00 0.00 O ATOM 301 OE2 GLU A 20 7.199 1.652 11.176 1.00 0.00 O ATOM 0 H GLU A 20 6.766 5.374 9.490 1.00 0.00 H new ATOM 0 HA GLU A 20 7.129 2.773 8.610 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.604 4.407 9.122 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.572 2.681 8.820 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.125 3.957 11.111 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.488 3.350 11.267 1.00 0.00 H new ATOM 308 N ALA A 21 5.855 4.705 6.258 1.00 0.00 N ATOM 309 CA ALA A 21 5.601 4.820 4.822 1.00 0.00 C ATOM 310 C ALA A 21 6.756 4.291 3.939 1.00 0.00 C ATOM 311 O ALA A 21 6.509 3.611 2.938 1.00 0.00 O ATOM 312 CB ALA A 21 5.287 6.290 4.509 1.00 0.00 C ATOM 0 H ALA A 21 5.819 5.602 6.743 1.00 0.00 H new ATOM 0 HA ALA A 21 4.752 4.183 4.576 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.094 6.402 3.442 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.407 6.602 5.072 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.137 6.912 4.791 1.00 0.00 H new ATOM 318 N LYS A 22 8.016 4.562 4.314 1.00 0.00 N ATOM 319 CA LYS A 22 9.222 4.028 3.652 1.00 0.00 C ATOM 320 C LYS A 22 9.287 2.502 3.776 1.00 0.00 C ATOM 321 O LYS A 22 9.435 1.792 2.779 1.00 0.00 O ATOM 322 CB LYS A 22 10.471 4.702 4.255 1.00 0.00 C ATOM 323 CG LYS A 22 11.765 4.329 3.514 1.00 0.00 C ATOM 324 CD LYS A 22 12.987 4.941 4.212 1.00 0.00 C ATOM 325 CE LYS A 22 14.268 4.568 3.457 1.00 0.00 C ATOM 326 NZ LYS A 22 15.482 5.067 4.155 1.00 0.00 N ATOM 0 H LYS A 22 8.232 5.172 5.103 1.00 0.00 H new ATOM 0 HA LYS A 22 9.181 4.256 2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.342 5.784 4.230 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.562 4.416 5.303 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.868 3.245 3.475 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.714 4.681 2.484 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.885 6.025 4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.045 4.584 5.240 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.327 3.485 3.353 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.231 4.983 2.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 16.329 4.796 3.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.437 6.103 4.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.531 4.651 5.107 1.00 0.00 H new ATOM 340 N GLU A 23 9.150 2.002 5.004 1.00 0.00 N ATOM 341 CA GLU A 23 9.164 0.568 5.321 1.00 0.00 C ATOM 342 C GLU A 23 8.015 -0.206 4.657 1.00 0.00 C ATOM 343 O GLU A 23 8.204 -1.365 4.294 1.00 0.00 O ATOM 344 CB GLU A 23 9.120 0.368 6.846 1.00 0.00 C ATOM 345 CG GLU A 23 10.418 0.789 7.554 1.00 0.00 C ATOM 346 CD GLU A 23 11.583 -0.162 7.221 1.00 0.00 C ATOM 347 OE1 GLU A 23 11.671 -1.256 7.831 1.00 0.00 O ATOM 348 OE2 GLU A 23 12.422 0.178 6.352 1.00 0.00 O ATOM 0 H GLU A 23 9.023 2.593 5.826 1.00 0.00 H new ATOM 0 HA GLU A 23 10.092 0.164 4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.289 0.941 7.256 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.921 -0.682 7.062 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.681 1.804 7.258 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.256 0.803 8.632 1.00 0.00 H new ATOM 355 N ALA A 24 6.843 0.409 4.460 1.00 0.00 N ATOM 356 CA ALA A 24 5.687 -0.200 3.803 1.00 0.00 C ATOM 357 C ALA A 24 5.992 -0.660 2.368 1.00 0.00 C ATOM 358 O ALA A 24 5.870 -1.849 2.064 1.00 0.00 O ATOM 359 CB ALA A 24 4.504 0.775 3.868 1.00 0.00 C ATOM 0 H ALA A 24 6.671 1.368 4.762 1.00 0.00 H new ATOM 0 HA ALA A 24 5.423 -1.112 4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.637 0.329 3.380 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.264 0.987 4.910 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.769 1.702 3.360 1.00 0.00 H new ATOM 365 N CYS A 25 6.418 0.262 1.496 1.00 0.00 N ATOM 366 CA CYS A 25 6.829 -0.053 0.124 1.00 0.00 C ATOM 367 C CYS A 25 7.942 -1.114 0.091 1.00 0.00 C ATOM 368 O CYS A 25 7.811 -2.123 -0.599 1.00 0.00 O ATOM 369 CB CYS A 25 7.279 1.232 -0.586 1.00 0.00 C ATOM 370 SG CYS A 25 5.847 2.270 -0.996 1.00 0.00 S ATOM 0 H CYS A 25 6.487 1.254 1.725 1.00 0.00 H new ATOM 0 HA CYS A 25 5.972 -0.474 -0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.965 1.786 0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.824 0.980 -1.495 1.00 0.00 H new ATOM 0 HG CYS A 25 6.258 3.419 -1.445 1.00 0.00 H new ATOM 376 N ASP A 26 9.031 -0.905 0.835 1.00 0.00 N ATOM 377 CA ASP A 26 10.181 -1.819 0.825 1.00 0.00 C ATOM 378 C ASP A 26 9.834 -3.233 1.331 1.00 0.00 C ATOM 379 O ASP A 26 10.267 -4.221 0.732 1.00 0.00 O ATOM 380 CB ASP A 26 11.333 -1.198 1.623 1.00 0.00 C ATOM 381 CG ASP A 26 12.645 -1.965 1.394 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.199 -1.891 0.270 1.00 0.00 O ATOM 383 OD2 ASP A 26 13.134 -2.630 2.339 1.00 0.00 O ATOM 0 H ASP A 26 9.143 -0.105 1.457 1.00 0.00 H new ATOM 0 HA ASP A 26 10.492 -1.952 -0.211 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.462 -0.156 1.330 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.087 -1.202 2.685 1.00 0.00 H new ATOM 388 N TRP A 27 9.005 -3.352 2.378 1.00 0.00 N ATOM 389 CA TRP A 27 8.509 -4.639 2.875 1.00 0.00 C ATOM 390 C TRP A 27 7.669 -5.380 1.826 1.00 0.00 C ATOM 391 O TRP A 27 7.887 -6.577 1.630 1.00 0.00 O ATOM 392 CB TRP A 27 7.734 -4.478 4.191 1.00 0.00 C ATOM 393 CG TRP A 27 7.258 -5.782 4.761 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.952 -6.576 5.611 1.00 0.00 C ATOM 395 CD2 TRP A 27 6.040 -6.518 4.438 1.00 0.00 C ATOM 396 NE1 TRP A 27 7.258 -7.758 5.809 1.00 0.00 N ATOM 397 CE2 TRP A 27 6.095 -7.795 5.066 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.916 -6.246 3.633 1.00 0.00 C ATOM 399 CZ2 TRP A 27 5.108 -8.773 4.861 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.907 -7.204 3.433 1.00 0.00 C ATOM 401 CH2 TRP A 27 4.010 -8.471 4.032 1.00 0.00 C ATOM 0 H TRP A 27 8.659 -2.551 2.906 1.00 0.00 H new ATOM 0 HA TRP A 27 9.386 -5.253 3.079 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.372 -3.981 4.922 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.876 -3.828 4.022 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.900 -6.326 6.064 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.568 -8.508 6.427 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.828 -5.280 3.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 5.190 -9.742 5.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.052 -6.966 2.818 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.246 -9.214 3.857 1.00 0.00 H new ATOM 412 N LEU A 28 6.756 -4.700 1.111 1.00 0.00 N ATOM 413 CA LEU A 28 5.975 -5.319 0.025 1.00 0.00 C ATOM 414 C LEU A 28 6.890 -5.975 -1.029 1.00 0.00 C ATOM 415 O LEU A 28 6.651 -7.118 -1.430 1.00 0.00 O ATOM 416 CB LEU A 28 5.033 -4.290 -0.650 1.00 0.00 C ATOM 417 CG LEU A 28 3.542 -4.279 -0.266 1.00 0.00 C ATOM 418 CD1 LEU A 28 2.915 -5.673 -0.269 1.00 0.00 C ATOM 419 CD2 LEU A 28 3.290 -3.594 1.072 1.00 0.00 C ATOM 0 H LEU A 28 6.540 -3.715 1.267 1.00 0.00 H new ATOM 0 HA LEU A 28 5.364 -6.100 0.478 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.432 -3.296 -0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.094 -4.445 -1.727 1.00 0.00 H new ATOM 0 HG LEU A 28 3.053 -3.695 -1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.864 -5.600 0.009 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.997 -6.107 -1.266 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.437 -6.308 0.447 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.223 -3.614 1.296 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.835 -4.118 1.857 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.631 -2.560 1.021 1.00 0.00 H new ATOM 431 N ARG A 29 7.952 -5.275 -1.458 1.00 0.00 N ATOM 432 CA ARG A 29 8.957 -5.811 -2.398 1.00 0.00 C ATOM 433 C ARG A 29 9.696 -7.019 -1.816 1.00 0.00 C ATOM 434 O ARG A 29 9.719 -8.077 -2.444 1.00 0.00 O ATOM 435 CB ARG A 29 9.945 -4.725 -2.873 1.00 0.00 C ATOM 436 CG ARG A 29 9.248 -3.468 -3.425 1.00 0.00 C ATOM 437 CD ARG A 29 9.987 -2.799 -4.589 1.00 0.00 C ATOM 438 NE ARG A 29 11.319 -2.293 -4.205 1.00 0.00 N ATOM 439 CZ ARG A 29 12.137 -1.576 -4.958 1.00 0.00 C ATOM 440 NH1 ARG A 29 11.827 -1.218 -6.172 1.00 0.00 N ATOM 441 NH2 ARG A 29 13.296 -1.201 -4.501 1.00 0.00 N ATOM 0 H ARG A 29 8.141 -4.317 -1.163 1.00 0.00 H new ATOM 0 HA ARG A 29 8.409 -6.155 -3.275 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.588 -4.440 -2.041 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.590 -5.143 -3.646 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.244 -3.738 -3.754 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.135 -2.745 -2.617 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.096 -3.515 -5.404 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.385 -1.973 -4.969 1.00 0.00 H new ATOM 0 HE ARG A 29 11.642 -2.519 -3.264 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.929 -1.491 -6.570 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.483 -0.665 -6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.580 -1.460 -3.556 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.921 -0.648 -5.088 1.00 0.00 H new ATOM 455 N ALA A 30 10.255 -6.883 -0.611 1.00 0.00 N ATOM 456 CA ALA A 30 10.989 -7.937 0.096 1.00 0.00 C ATOM 457 C ALA A 30 10.163 -9.226 0.295 1.00 0.00 C ATOM 458 O ALA A 30 10.654 -10.327 0.034 1.00 0.00 O ATOM 459 CB ALA A 30 11.472 -7.366 1.434 1.00 0.00 C ATOM 0 H ALA A 30 10.208 -6.011 -0.084 1.00 0.00 H new ATOM 0 HA ALA A 30 11.838 -8.239 -0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.022 -8.133 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.125 -6.512 1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.613 -7.046 2.024 1.00 0.00 H new ATOM 465 N ALA A 31 8.899 -9.093 0.711 1.00 0.00 N ATOM 466 CA ALA A 31 7.944 -10.185 0.929 1.00 0.00 C ATOM 467 C ALA A 31 7.536 -10.953 -0.353 1.00 0.00 C ATOM 468 O ALA A 31 6.855 -11.979 -0.260 1.00 0.00 O ATOM 469 CB ALA A 31 6.713 -9.597 1.632 1.00 0.00 C ATOM 0 H ALA A 31 8.495 -8.179 0.914 1.00 0.00 H new ATOM 0 HA ALA A 31 8.437 -10.937 1.545 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.983 -10.387 1.808 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.012 -9.160 2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.269 -8.826 1.003 1.00 0.00 H new ATOM 475 N GLY A 32 7.947 -10.486 -1.540 1.00 0.00 N ATOM 476 CA GLY A 32 7.711 -11.140 -2.831 1.00 0.00 C ATOM 477 C GLY A 32 6.556 -10.552 -3.653 1.00 0.00 C ATOM 478 O GLY A 32 6.168 -11.155 -4.656 1.00 0.00 O ATOM 0 H GLY A 32 8.470 -9.615 -1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.625 -11.083 -3.423 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.511 -12.197 -2.655 1.00 0.00 H new ATOM 482 N PHE A 33 6.014 -9.390 -3.262 1.00 0.00 N ATOM 483 CA PHE A 33 4.878 -8.728 -3.922 1.00 0.00 C ATOM 484 C PHE A 33 5.187 -7.258 -4.303 1.00 0.00 C ATOM 485 O PHE A 33 4.477 -6.340 -3.874 1.00 0.00 O ATOM 486 CB PHE A 33 3.627 -8.870 -3.035 1.00 0.00 C ATOM 487 CG PHE A 33 3.347 -10.268 -2.510 1.00 0.00 C ATOM 488 CD1 PHE A 33 3.007 -11.305 -3.400 1.00 0.00 C ATOM 489 CD2 PHE A 33 3.433 -10.533 -1.129 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.766 -12.601 -2.911 1.00 0.00 C ATOM 491 CE2 PHE A 33 3.186 -11.828 -0.641 1.00 0.00 C ATOM 492 CZ PHE A 33 2.852 -12.863 -1.533 1.00 0.00 C ATOM 0 H PHE A 33 6.362 -8.870 -2.457 1.00 0.00 H new ATOM 0 HA PHE A 33 4.684 -9.224 -4.873 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.729 -8.196 -2.184 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.760 -8.535 -3.605 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.931 -11.105 -4.459 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.689 -9.739 -0.443 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.514 -13.397 -3.596 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.253 -12.028 0.418 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.662 -13.858 -1.159 1.00 0.00 H new ATOM 502 N PRO A 34 6.223 -6.993 -5.130 1.00 0.00 N ATOM 503 CA PRO A 34 6.626 -5.632 -5.499 1.00 0.00 C ATOM 504 C PRO A 34 5.598 -4.892 -6.365 1.00 0.00 C ATOM 505 O PRO A 34 5.597 -3.661 -6.383 1.00 0.00 O ATOM 506 CB PRO A 34 7.967 -5.784 -6.228 1.00 0.00 C ATOM 507 CG PRO A 34 7.885 -7.184 -6.830 1.00 0.00 C ATOM 508 CD PRO A 34 7.105 -7.962 -5.772 1.00 0.00 C ATOM 0 HA PRO A 34 6.706 -5.014 -4.605 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.095 -5.023 -6.997 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.810 -5.690 -5.543 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.371 -7.182 -7.791 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.874 -7.610 -6.999 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.532 -8.771 -6.226 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.779 -8.417 -5.046 1.00 0.00 H new ATOM 516 N GLN A 35 4.694 -5.613 -7.038 1.00 0.00 N ATOM 517 CA GLN A 35 3.582 -5.040 -7.803 1.00 0.00 C ATOM 518 C GLN A 35 2.740 -4.086 -6.943 1.00 0.00 C ATOM 519 O GLN A 35 2.492 -2.952 -7.352 1.00 0.00 O ATOM 520 CB GLN A 35 2.741 -6.179 -8.401 1.00 0.00 C ATOM 521 CG GLN A 35 1.611 -5.663 -9.306 1.00 0.00 C ATOM 522 CD GLN A 35 0.875 -6.809 -9.997 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.237 -7.257 -11.079 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.180 -7.334 -9.409 1.00 0.00 N ATOM 0 H GLN A 35 4.716 -6.632 -7.066 1.00 0.00 H new ATOM 0 HA GLN A 35 3.980 -4.438 -8.620 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.388 -6.842 -8.975 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.313 -6.773 -7.593 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.905 -5.082 -8.712 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.025 -4.990 -10.057 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.494 -6.973 -8.508 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.683 -8.102 -9.854 1.00 0.00 H new ATOM 533 N TYR A 36 2.346 -4.508 -5.734 1.00 0.00 N ATOM 534 CA TYR A 36 1.604 -3.654 -4.801 1.00 0.00 C ATOM 535 C TYR A 36 2.389 -2.385 -4.448 1.00 0.00 C ATOM 536 O TYR A 36 1.845 -1.297 -4.599 1.00 0.00 O ATOM 537 CB TYR A 36 1.190 -4.431 -3.542 1.00 0.00 C ATOM 538 CG TYR A 36 0.238 -5.597 -3.776 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.932 -5.432 -4.546 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.512 -6.850 -3.192 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.803 -6.519 -4.761 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.355 -7.940 -3.402 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.514 -7.780 -4.191 1.00 0.00 C ATOM 544 OH TYR A 36 -2.343 -8.840 -4.398 1.00 0.00 O ATOM 0 H TYR A 36 2.532 -5.446 -5.378 1.00 0.00 H new ATOM 0 HA TYR A 36 0.691 -3.336 -5.305 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.090 -4.811 -3.058 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.722 -3.736 -2.845 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.162 -4.467 -4.973 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.393 -6.975 -2.579 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.691 -6.389 -5.361 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.133 -8.899 -2.959 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.990 -9.627 -3.933 1.00 0.00 H new ATOM 554 N ALA A 37 3.666 -2.493 -4.054 1.00 0.00 N ATOM 555 CA ALA A 37 4.521 -1.343 -3.728 1.00 0.00 C ATOM 556 C ALA A 37 4.598 -0.302 -4.861 1.00 0.00 C ATOM 557 O ALA A 37 4.393 0.890 -4.628 1.00 0.00 O ATOM 558 CB ALA A 37 5.932 -1.833 -3.383 1.00 0.00 C ATOM 0 H ALA A 37 4.139 -3.391 -3.952 1.00 0.00 H new ATOM 0 HA ALA A 37 4.067 -0.844 -2.872 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.565 -0.979 -3.142 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.885 -2.504 -2.525 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.351 -2.365 -4.237 1.00 0.00 H new ATOM 564 N GLN A 38 4.890 -0.748 -6.088 1.00 0.00 N ATOM 565 CA GLN A 38 5.035 0.119 -7.265 1.00 0.00 C ATOM 566 C GLN A 38 3.757 0.918 -7.584 1.00 0.00 C ATOM 567 O GLN A 38 3.844 2.060 -8.038 1.00 0.00 O ATOM 568 CB GLN A 38 5.467 -0.733 -8.472 1.00 0.00 C ATOM 569 CG GLN A 38 6.910 -1.261 -8.365 1.00 0.00 C ATOM 570 CD GLN A 38 7.955 -0.161 -8.542 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.315 0.225 -9.647 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.489 0.390 -7.471 1.00 0.00 N ATOM 0 H GLN A 38 5.035 -1.736 -6.295 1.00 0.00 H new ATOM 0 HA GLN A 38 5.802 0.860 -7.040 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.786 -1.578 -8.573 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.373 -0.137 -9.380 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.048 -1.735 -7.393 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.068 -2.031 -9.120 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.202 0.082 -6.542 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.189 1.125 -7.571 1.00 0.00 H new ATOM 581 N LEU A 39 2.577 0.362 -7.287 1.00 0.00 N ATOM 582 CA LEU A 39 1.274 1.011 -7.465 1.00 0.00 C ATOM 583 C LEU A 39 1.002 2.189 -6.496 1.00 0.00 C ATOM 584 O LEU A 39 -0.017 2.865 -6.651 1.00 0.00 O ATOM 585 CB LEU A 39 0.169 -0.068 -7.407 1.00 0.00 C ATOM 586 CG LEU A 39 0.142 -1.017 -8.625 1.00 0.00 C ATOM 587 CD1 LEU A 39 -0.797 -2.195 -8.346 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.333 -0.346 -9.916 1.00 0.00 C ATOM 0 H LEU A 39 2.501 -0.581 -6.905 1.00 0.00 H new ATOM 0 HA LEU A 39 1.277 1.487 -8.446 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.304 -0.661 -6.502 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.800 0.425 -7.324 1.00 0.00 H new ATOM 0 HG LEU A 39 1.173 -1.340 -8.770 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.812 -2.861 -9.209 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.445 -2.742 -7.472 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.804 -1.821 -8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.326 -1.073 -10.728 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.345 0.033 -9.778 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.334 0.480 -10.163 1.00 0.00 H new ATOM 600 N TYR A 40 1.886 2.485 -5.529 1.00 0.00 N ATOM 601 CA TYR A 40 1.765 3.645 -4.627 1.00 0.00 C ATOM 602 C TYR A 40 1.770 4.982 -5.386 1.00 0.00 C ATOM 603 O TYR A 40 0.792 5.729 -5.345 1.00 0.00 O ATOM 604 CB TYR A 40 2.877 3.626 -3.561 1.00 0.00 C ATOM 605 CG TYR A 40 2.853 4.790 -2.578 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.644 5.210 -1.983 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.054 5.450 -2.250 1.00 0.00 C ATOM 608 CE1 TYR A 40 1.634 6.299 -1.090 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.051 6.531 -1.348 1.00 0.00 C ATOM 610 CZ TYR A 40 2.836 6.966 -0.771 1.00 0.00 C ATOM 611 OH TYR A 40 2.815 8.016 0.095 1.00 0.00 O ATOM 0 H TYR A 40 2.715 1.919 -5.349 1.00 0.00 H new ATOM 0 HA TYR A 40 0.798 3.560 -4.132 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.804 2.695 -2.999 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.843 3.618 -4.066 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.723 4.694 -2.213 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.983 5.124 -2.694 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.704 6.625 -0.648 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.977 7.028 -1.097 1.00 0.00 H new ATOM 0 HH TYR A 40 3.724 8.364 0.209 1.00 0.00 H new ATOM 621 N GLU A 41 2.859 5.285 -6.098 1.00 0.00 N ATOM 622 CA GLU A 41 3.018 6.536 -6.859 1.00 0.00 C ATOM 623 C GLU A 41 2.121 6.606 -8.115 1.00 0.00 C ATOM 624 O GLU A 41 1.867 7.692 -8.638 1.00 0.00 O ATOM 625 CB GLU A 41 4.498 6.724 -7.244 1.00 0.00 C ATOM 626 CG GLU A 41 5.427 6.983 -6.042 1.00 0.00 C ATOM 627 CD GLU A 41 5.211 8.342 -5.331 1.00 0.00 C ATOM 628 OE1 GLU A 41 4.514 9.240 -5.861 1.00 0.00 O ATOM 629 OE2 GLU A 41 5.780 8.534 -4.227 1.00 0.00 O ATOM 0 H GLU A 41 3.666 4.665 -6.166 1.00 0.00 H new ATOM 0 HA GLU A 41 2.694 7.348 -6.208 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.842 5.834 -7.772 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.579 7.559 -7.940 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.288 6.183 -5.315 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.461 6.928 -6.382 1.00 0.00 H new ATOM 636 N ASP A 42 1.585 5.468 -8.575 1.00 0.00 N ATOM 637 CA ASP A 42 0.519 5.391 -9.588 1.00 0.00 C ATOM 638 C ASP A 42 -0.897 5.641 -9.014 1.00 0.00 C ATOM 639 O ASP A 42 -1.876 5.621 -9.763 1.00 0.00 O ATOM 640 CB ASP A 42 0.583 4.032 -10.310 1.00 0.00 C ATOM 641 CG ASP A 42 1.819 3.891 -11.219 1.00 0.00 C ATOM 642 OD1 ASP A 42 2.078 4.799 -12.046 1.00 0.00 O ATOM 643 OD2 ASP A 42 2.509 2.847 -11.149 1.00 0.00 O ATOM 0 H ASP A 42 1.887 4.551 -8.246 1.00 0.00 H new ATOM 0 HA ASP A 42 0.699 6.197 -10.299 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.591 3.233 -9.569 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.318 3.902 -10.909 1.00 0.00 H new ATOM 648 N SER A 43 -1.025 5.893 -7.704 1.00 0.00 N ATOM 649 CA SER A 43 -2.284 6.147 -6.972 1.00 0.00 C ATOM 650 C SER A 43 -3.282 4.975 -7.027 1.00 0.00 C ATOM 651 O SER A 43 -4.496 5.172 -7.107 1.00 0.00 O ATOM 652 CB SER A 43 -2.916 7.484 -7.400 1.00 0.00 C ATOM 653 OG SER A 43 -1.998 8.558 -7.224 1.00 0.00 O ATOM 0 H SER A 43 -0.212 5.928 -7.089 1.00 0.00 H new ATOM 0 HA SER A 43 -2.015 6.231 -5.919 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.222 7.429 -8.445 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.816 7.670 -6.814 1.00 0.00 H new ATOM 0 HG SER A 43 -2.419 9.398 -7.504 1.00 0.00 H new ATOM 659 N GLN A 44 -2.769 3.741 -6.980 1.00 0.00 N ATOM 660 CA GLN A 44 -3.508 2.482 -7.180 1.00 0.00 C ATOM 661 C GLN A 44 -3.427 1.520 -5.969 1.00 0.00 C ATOM 662 O GLN A 44 -3.760 0.342 -6.085 1.00 0.00 O ATOM 663 CB GLN A 44 -3.023 1.841 -8.496 1.00 0.00 C ATOM 664 CG GLN A 44 -3.536 2.531 -9.770 1.00 0.00 C ATOM 665 CD GLN A 44 -4.943 2.088 -10.178 1.00 0.00 C ATOM 666 OE1 GLN A 44 -5.886 2.070 -9.395 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.149 1.707 -11.422 1.00 0.00 N ATOM 0 H GLN A 44 -1.779 3.581 -6.793 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.572 2.705 -7.259 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.933 1.848 -8.508 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.335 0.797 -8.513 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.534 3.610 -9.616 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.847 2.324 -10.589 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.379 1.714 -12.091 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.078 1.405 -11.716 1.00 0.00 H new ATOM 676 N PHE A 45 -3.007 2.003 -4.793 1.00 0.00 N ATOM 677 CA PHE A 45 -3.081 1.276 -3.512 1.00 0.00 C ATOM 678 C PHE A 45 -4.514 0.855 -3.093 1.00 0.00 C ATOM 679 O PHE A 45 -4.711 -0.328 -2.794 1.00 0.00 O ATOM 680 CB PHE A 45 -2.390 2.092 -2.399 1.00 0.00 C ATOM 681 CG PHE A 45 -1.051 1.541 -1.939 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.045 1.237 -2.875 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.798 1.347 -0.568 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.196 0.743 -2.440 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.441 0.832 -0.142 1.00 0.00 C ATOM 686 CZ PHE A 45 1.437 0.518 -1.078 1.00 0.00 C ATOM 0 H PHE A 45 -2.596 2.932 -4.700 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.548 0.338 -3.665 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.244 3.112 -2.754 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.059 2.146 -1.540 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.227 1.384 -3.929 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.557 1.594 0.160 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.972 0.535 -3.162 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.625 0.678 0.911 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.381 0.107 -0.752 1.00 0.00 H new ATOM 696 N PRO A 46 -5.519 1.760 -3.025 1.00 0.00 N ATOM 697 CA PRO A 46 -6.880 1.415 -2.600 1.00 0.00 C ATOM 698 C PRO A 46 -7.667 0.683 -3.710 1.00 0.00 C ATOM 699 O PRO A 46 -8.485 1.274 -4.418 1.00 0.00 O ATOM 700 CB PRO A 46 -7.518 2.742 -2.168 1.00 0.00 C ATOM 701 CG PRO A 46 -6.823 3.768 -3.053 1.00 0.00 C ATOM 702 CD PRO A 46 -5.413 3.204 -3.213 1.00 0.00 C ATOM 0 HA PRO A 46 -6.883 0.703 -1.774 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.597 2.740 -2.325 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.350 2.944 -1.110 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.325 3.874 -4.015 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.810 4.755 -2.590 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.011 3.438 -4.199 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.735 3.642 -2.480 1.00 0.00 H new ATOM 710 N ILE A 47 -7.427 -0.625 -3.845 1.00 0.00 N ATOM 711 CA ILE A 47 -8.086 -1.535 -4.805 1.00 0.00 C ATOM 712 C ILE A 47 -8.685 -2.763 -4.092 1.00 0.00 C ATOM 713 O ILE A 47 -8.371 -3.913 -4.400 1.00 0.00 O ATOM 714 CB ILE A 47 -7.156 -1.886 -5.994 1.00 0.00 C ATOM 715 CG1 ILE A 47 -5.790 -2.472 -5.561 1.00 0.00 C ATOM 716 CG2 ILE A 47 -6.975 -0.641 -6.885 1.00 0.00 C ATOM 717 CD1 ILE A 47 -4.983 -3.063 -6.725 1.00 0.00 C ATOM 0 H ILE A 47 -6.739 -1.106 -3.266 1.00 0.00 H new ATOM 0 HA ILE A 47 -8.932 -1.010 -5.249 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.640 -2.680 -6.562 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.202 -1.689 -5.082 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.956 -3.248 -4.813 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.321 -0.885 -7.722 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -7.946 -0.320 -7.264 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.530 0.164 -6.300 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.038 -3.455 -6.350 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.552 -3.868 -7.190 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -4.786 -2.285 -7.463 1.00 0.00 H new ATOM 729 N ASN A 48 -9.576 -2.504 -3.127 1.00 0.00 N ATOM 730 CA ASN A 48 -10.262 -3.486 -2.273 1.00 0.00 C ATOM 731 C ASN A 48 -9.286 -4.443 -1.550 1.00 0.00 C ATOM 732 O ASN A 48 -9.241 -5.640 -1.839 1.00 0.00 O ATOM 733 CB ASN A 48 -11.354 -4.219 -3.089 1.00 0.00 C ATOM 734 CG ASN A 48 -12.324 -3.289 -3.799 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.880 -2.364 -3.224 1.00 0.00 O ATOM 736 ND2 ASN A 48 -12.560 -3.500 -5.076 1.00 0.00 N ATOM 0 H ASN A 48 -9.855 -1.548 -2.907 1.00 0.00 H new ATOM 0 HA ASN A 48 -10.757 -2.949 -1.464 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -10.872 -4.858 -3.829 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.916 -4.872 -2.421 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -13.205 -2.893 -5.583 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -12.098 -4.270 -5.559 1.00 0.00 H new ATOM 743 N ILE A 49 -8.518 -3.918 -0.583 1.00 0.00 N ATOM 744 CA ILE A 49 -7.481 -4.641 0.190 1.00 0.00 C ATOM 745 C ILE A 49 -8.016 -5.976 0.739 1.00 0.00 C ATOM 746 O ILE A 49 -7.417 -7.029 0.520 1.00 0.00 O ATOM 747 CB ILE A 49 -6.903 -3.744 1.318 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.229 -2.474 0.741 1.00 0.00 C ATOM 749 CG2 ILE A 49 -5.874 -4.519 2.171 1.00 0.00 C ATOM 750 CD1 ILE A 49 -5.998 -1.371 1.784 1.00 0.00 C ATOM 0 H ILE A 49 -8.601 -2.941 -0.303 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.664 -4.881 -0.490 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.742 -3.445 1.947 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.272 -2.750 0.299 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.849 -2.078 -0.063 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.485 -3.867 2.953 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.356 -5.384 2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.053 -4.853 1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.523 -0.513 1.308 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.954 -1.066 2.209 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.353 -1.749 2.577 1.00 0.00 H new ATOM 762 N VAL A 50 -9.169 -5.943 1.420 1.00 0.00 N ATOM 763 CA VAL A 50 -9.837 -7.127 1.991 1.00 0.00 C ATOM 764 C VAL A 50 -10.223 -8.181 0.940 1.00 0.00 C ATOM 765 O VAL A 50 -10.171 -9.374 1.231 1.00 0.00 O ATOM 766 CB VAL A 50 -11.039 -6.707 2.864 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.188 -6.064 2.074 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.594 -7.877 3.685 1.00 0.00 C ATOM 0 H VAL A 50 -9.677 -5.076 1.595 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.106 -7.621 2.631 1.00 0.00 H new ATOM 0 HB VAL A 50 -10.631 -5.949 3.533 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -12.994 -5.797 2.757 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -11.826 -5.167 1.571 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.560 -6.771 1.332 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.438 -7.534 4.283 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.924 -8.669 3.013 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.815 -8.261 4.344 1.00 0.00 H new ATOM 969 N LEU A 63 1.040 -13.845 7.095 1.00 0.00 N ATOM 970 CA LEU A 63 1.500 -12.942 6.027 1.00 0.00 C ATOM 971 C LEU A 63 0.430 -11.896 5.624 1.00 0.00 C ATOM 972 O LEU A 63 0.756 -10.831 5.098 1.00 0.00 O ATOM 973 CB LEU A 63 1.915 -13.821 4.819 1.00 0.00 C ATOM 974 CG LEU A 63 3.217 -13.460 4.075 1.00 0.00 C ATOM 975 CD1 LEU A 63 3.197 -12.054 3.491 1.00 0.00 C ATOM 976 CD2 LEU A 63 4.453 -13.597 4.968 1.00 0.00 C ATOM 0 HA LEU A 63 2.347 -12.360 6.389 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.005 -14.849 5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.100 -13.801 4.095 1.00 0.00 H new ATOM 0 HG LEU A 63 3.277 -14.179 3.258 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.140 -11.859 2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.375 -11.967 2.781 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.062 -11.329 4.293 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.344 -13.332 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.358 -12.930 5.825 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.538 -14.626 5.316 1.00 0.00 H new ATOM 988 N VAL A 64 -0.854 -12.174 5.885 1.00 0.00 N ATOM 989 CA VAL A 64 -1.994 -11.316 5.511 1.00 0.00 C ATOM 990 C VAL A 64 -2.112 -10.073 6.409 1.00 0.00 C ATOM 991 O VAL A 64 -2.551 -9.025 5.937 1.00 0.00 O ATOM 992 CB VAL A 64 -3.306 -12.134 5.476 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.519 -11.303 5.058 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.198 -13.290 4.469 1.00 0.00 C ATOM 0 H VAL A 64 -1.140 -13.022 6.374 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.806 -10.942 4.504 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.447 -12.494 6.495 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.408 -11.934 5.053 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.659 -10.484 5.763 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.356 -10.898 4.059 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -4.131 -13.853 4.460 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -3.006 -12.889 3.474 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.380 -13.949 4.758 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.667 -10.129 7.671 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.606 -8.956 8.563 1.00 0.00 C ATOM 1006 C GLU A 65 -0.717 -7.816 8.024 1.00 0.00 C ATOM 1007 O GLU A 65 -1.246 -6.722 7.818 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.206 -9.333 10.001 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.402 -9.827 10.823 1.00 0.00 C ATOM 1010 CD GLU A 65 -2.059 -9.845 12.325 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -2.155 -8.780 12.981 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -1.706 -10.924 12.864 1.00 0.00 O ATOM 0 H GLU A 65 -1.337 -10.990 8.107 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.625 -8.570 8.589 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.441 -10.109 9.972 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.762 -8.467 10.492 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.262 -9.180 10.649 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.685 -10.828 10.497 1.00 0.00 H new ATOM 1019 N PRO A 66 0.594 -8.006 7.758 1.00 0.00 N ATOM 1020 CA PRO A 66 1.427 -6.945 7.193 1.00 0.00 C ATOM 1021 C PRO A 66 1.003 -6.552 5.766 1.00 0.00 C ATOM 1022 O PRO A 66 1.041 -5.366 5.443 1.00 0.00 O ATOM 1023 CB PRO A 66 2.868 -7.449 7.283 1.00 0.00 C ATOM 1024 CG PRO A 66 2.722 -8.969 7.292 1.00 0.00 C ATOM 1025 CD PRO A 66 1.400 -9.186 8.025 1.00 0.00 C ATOM 0 HA PRO A 66 1.314 -6.016 7.752 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.464 -7.109 6.436 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.362 -7.089 8.185 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.694 -9.377 6.282 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.553 -9.451 7.808 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.901 -10.088 7.670 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.564 -9.312 9.095 1.00 0.00 H new ATOM 1033 N LEU A 67 0.502 -7.489 4.944 1.00 0.00 N ATOM 1034 CA LEU A 67 -0.116 -7.176 3.641 1.00 0.00 C ATOM 1035 C LEU A 67 -1.326 -6.226 3.777 1.00 0.00 C ATOM 1036 O LEU A 67 -1.554 -5.396 2.903 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.487 -8.494 2.931 1.00 0.00 C ATOM 1038 CG LEU A 67 -1.167 -8.349 1.551 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.297 -7.611 0.531 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.485 -9.733 0.983 1.00 0.00 C ATOM 0 H LEU A 67 0.513 -8.485 5.162 1.00 0.00 H new ATOM 0 HA LEU A 67 0.608 -6.636 3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.420 -9.085 2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.151 -9.061 3.584 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.073 -7.765 1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.829 -7.541 -0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -0.077 -6.609 0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.635 -8.157 0.385 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.964 -9.626 0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.562 -10.302 0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.156 -10.260 1.662 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.081 -6.297 4.877 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.129 -5.331 5.208 1.00 0.00 C ATOM 1054 C CYS A 68 -2.548 -4.014 5.768 1.00 0.00 C ATOM 1055 O CYS A 68 -2.848 -2.939 5.248 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.114 -6.003 6.175 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.661 -5.055 6.238 1.00 0.00 S ATOM 0 H CYS A 68 -1.979 -7.037 5.571 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.662 -5.041 4.302 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.316 -7.024 5.851 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -3.675 -6.065 7.171 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.490 -5.631 7.057 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.712 -4.076 6.816 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.154 -2.909 7.536 1.00 0.00 C ATOM 1065 C ARG A 69 -0.301 -1.984 6.660 1.00 0.00 C ATOM 1066 O ARG A 69 -0.491 -0.767 6.699 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.353 -3.373 8.769 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.259 -3.868 9.909 1.00 0.00 C ATOM 1069 CD ARG A 69 -0.428 -4.233 11.150 1.00 0.00 C ATOM 1070 NE ARG A 69 -1.281 -4.485 12.330 1.00 0.00 N ATOM 1071 CZ ARG A 69 -1.809 -3.592 13.150 1.00 0.00 C ATOM 1072 NH1 ARG A 69 -1.636 -2.309 12.993 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -2.535 -3.974 14.162 1.00 0.00 N ATOM 0 H ARG A 69 -1.393 -4.965 7.202 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.011 -2.314 7.852 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.327 -4.173 8.476 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.262 -2.548 9.130 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.983 -3.095 10.166 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.826 -4.738 9.577 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.170 -5.119 10.939 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.268 -3.424 11.371 1.00 0.00 H new ATOM 0 HE ARG A 69 -1.487 -5.463 12.536 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -1.076 -1.961 12.215 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -2.061 -1.653 13.648 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -2.699 -4.967 14.326 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -2.939 -3.280 14.791 1.00 0.00 H new ATOM 1087 N ARG A 70 0.624 -2.531 5.860 1.00 0.00 N ATOM 1088 CA ARG A 70 1.488 -1.748 4.952 1.00 0.00 C ATOM 1089 C ARG A 70 0.701 -1.088 3.811 1.00 0.00 C ATOM 1090 O ARG A 70 1.037 0.022 3.407 1.00 0.00 O ATOM 1091 CB ARG A 70 2.619 -2.623 4.386 1.00 0.00 C ATOM 1092 CG ARG A 70 3.619 -3.202 5.408 1.00 0.00 C ATOM 1093 CD ARG A 70 4.085 -2.232 6.506 1.00 0.00 C ATOM 1094 NE ARG A 70 5.394 -2.634 7.062 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.661 -3.648 7.866 1.00 0.00 C ATOM 1096 NH1 ARG A 70 4.731 -4.427 8.342 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.889 -3.908 8.214 1.00 0.00 N ATOM 0 H ARG A 70 0.799 -3.535 5.821 1.00 0.00 H new ATOM 0 HA ARG A 70 1.922 -0.945 5.548 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.168 -3.453 3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.177 -2.032 3.660 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.162 -4.069 5.885 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.496 -3.560 4.868 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.156 -1.224 6.097 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.343 -2.200 7.304 1.00 0.00 H new ATOM 0 HE ARG A 70 6.190 -2.057 6.791 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.754 -4.264 8.096 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.980 -5.199 8.960 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.652 -3.327 7.866 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.088 -4.692 8.835 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.376 -1.719 3.339 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.352 -1.095 2.438 1.00 0.00 C ATOM 1113 C LEU A 71 -2.111 0.047 3.151 1.00 0.00 C ATOM 1114 O LEU A 71 -2.159 1.169 2.648 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.285 -2.171 1.847 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.813 -2.875 0.552 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -1.988 -1.988 -0.691 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -0.354 -3.328 0.564 1.00 0.00 C ATOM 0 H LEU A 71 -0.599 -2.687 3.573 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.831 -0.630 1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.447 -2.934 2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.252 -1.709 1.648 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.455 -3.755 0.509 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.643 -2.526 -1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.041 -1.733 -0.810 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -1.405 -1.075 -0.572 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.115 -3.810 -0.384 1.00 0.00 H new ATOM 0 HD22 LEU A 71 0.294 -2.463 0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.199 -4.035 1.379 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.665 -0.210 4.341 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.430 0.757 5.140 1.00 0.00 C ATOM 1132 C ASN A 72 -2.657 2.045 5.501 1.00 0.00 C ATOM 1133 O ASN A 72 -3.210 3.137 5.369 1.00 0.00 O ATOM 1134 CB ASN A 72 -3.965 0.050 6.397 1.00 0.00 C ATOM 1135 CG ASN A 72 -4.756 0.995 7.287 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -4.269 1.498 8.288 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -5.989 1.290 6.939 1.00 0.00 N ATOM 0 H ASN A 72 -2.592 -1.123 4.789 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.255 1.105 4.519 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.599 -0.786 6.101 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.131 -0.367 6.961 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -6.537 1.938 7.505 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -6.397 0.871 6.103 1.00 0.00 H new ATOM 1144 N THR A 73 -1.393 1.952 5.940 1.00 0.00 N ATOM 1145 CA THR A 73 -0.617 3.134 6.372 1.00 0.00 C ATOM 1146 C THR A 73 -0.419 4.169 5.250 1.00 0.00 C ATOM 1147 O THR A 73 -0.507 5.375 5.497 1.00 0.00 O ATOM 1148 CB THR A 73 0.712 2.730 7.044 1.00 0.00 C ATOM 1149 OG1 THR A 73 1.249 3.812 7.774 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.805 2.254 6.086 1.00 0.00 C ATOM 0 H THR A 73 -0.882 1.072 6.007 1.00 0.00 H new ATOM 0 HA THR A 73 -1.218 3.637 7.129 1.00 0.00 H new ATOM 0 HB THR A 73 0.438 1.890 7.682 1.00 0.00 H new ATOM 0 HG1 THR A 73 2.091 3.537 8.194 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.698 1.994 6.654 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.454 1.378 5.540 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.043 3.050 5.381 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.246 3.722 3.998 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.172 4.593 2.815 1.00 0.00 C ATOM 1160 C LEU A 74 -1.548 5.021 2.277 1.00 0.00 C ATOM 1161 O LEU A 74 -1.649 6.080 1.658 1.00 0.00 O ATOM 1162 CB LEU A 74 0.614 3.882 1.702 1.00 0.00 C ATOM 1163 CG LEU A 74 2.092 3.575 2.014 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.797 2.984 0.785 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.856 4.819 2.462 1.00 0.00 C ATOM 0 H LEU A 74 -0.152 2.731 3.775 1.00 0.00 H new ATOM 0 HA LEU A 74 0.336 5.504 3.131 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.109 2.944 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.572 4.498 0.804 1.00 0.00 H new ATOM 0 HG LEU A 74 2.091 2.852 2.830 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.839 2.775 1.028 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.301 2.059 0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.753 3.697 -0.038 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.892 4.554 2.671 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.825 5.569 1.672 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.396 5.223 3.364 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.611 4.248 2.522 1.00 0.00 N ATOM 1178 CA ASN A 75 -3.982 4.536 2.077 1.00 0.00 C ATOM 1179 C ASN A 75 -4.466 5.927 2.543 1.00 0.00 C ATOM 1180 O ASN A 75 -5.007 6.703 1.751 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.890 3.399 2.583 1.00 0.00 C ATOM 1182 CG ASN A 75 -6.221 3.312 1.865 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -7.011 4.243 1.822 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.528 2.170 1.297 1.00 0.00 N ATOM 0 H ASN A 75 -2.541 3.379 3.051 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.017 4.575 0.988 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.365 2.450 2.471 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -5.071 3.539 3.649 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -7.424 2.061 0.821 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -5.871 1.391 1.331 1.00 0.00 H new ATOM 1191 N LYS A 76 -4.182 6.273 3.809 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.432 7.587 4.428 1.00 0.00 C ATOM 1193 C LYS A 76 -3.838 8.747 3.612 1.00 0.00 C ATOM 1194 O LYS A 76 -4.520 9.741 3.364 1.00 0.00 O ATOM 1195 CB LYS A 76 -3.873 7.555 5.867 1.00 0.00 C ATOM 1196 CG LYS A 76 -4.133 8.824 6.702 1.00 0.00 C ATOM 1197 CD LYS A 76 -5.617 9.160 6.943 1.00 0.00 C ATOM 1198 CE LYS A 76 -6.427 8.044 7.621 1.00 0.00 C ATOM 1199 NZ LYS A 76 -5.977 7.777 9.015 1.00 0.00 N ATOM 0 H LYS A 76 -3.752 5.615 4.459 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.506 7.772 4.450 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -4.306 6.702 6.389 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -2.797 7.386 5.818 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -3.642 8.710 7.668 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -3.662 9.671 6.202 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -5.677 10.058 7.558 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -6.082 9.397 5.986 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -7.482 8.319 7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -6.341 7.130 7.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -6.555 7.017 9.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -4.978 7.487 9.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -6.083 8.640 9.585 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.582 8.611 3.188 1.00 0.00 N ATOM 1214 CA CYS A 77 -1.852 9.598 2.386 1.00 0.00 C ATOM 1215 C CYS A 77 -2.288 9.615 0.906 1.00 0.00 C ATOM 1216 O CYS A 77 -2.322 10.681 0.286 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.347 9.306 2.500 1.00 0.00 C ATOM 1218 SG CYS A 77 0.186 9.327 4.238 1.00 0.00 S ATOM 0 H CYS A 77 -2.024 7.784 3.399 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.083 10.588 2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.126 8.334 2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.216 10.048 1.934 1.00 0.00 H new ATOM 0 HG CYS A 77 1.460 9.075 4.304 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.623 8.451 0.335 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.076 8.293 -1.049 1.00 0.00 C ATOM 1226 C ALA A 78 -4.443 8.957 -1.316 1.00 0.00 C ATOM 1227 O ALA A 78 -4.617 9.590 -2.359 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.113 6.795 -1.384 1.00 0.00 C ATOM 0 H ALA A 78 -2.584 7.566 0.841 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.369 8.808 -1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.449 6.660 -2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.115 6.372 -1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.802 6.288 -0.708 1.00 0.00 H new