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+ -153:sc= -0.136 (180deg=-1.07) USER MOD Single : A 25 CYS SG : rot -24:sc= 0.526 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= -0.0387 X(o=-0.039,f=-0.039) 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=-0.68) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.074) USER MOD Single : A 68 CYS SG : rot -57:sc= 0.77 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 59:sc= 0.285 USER MOD Single : A 75 ASN : amide:sc= -0.0352 X(o=-0.035,f=-0.5) 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 8.298 8.011 7.240 1.00 0.00 N ATOM 275 CA ILE A 19 8.952 6.782 7.728 1.00 0.00 C ATOM 276 C ILE A 19 7.956 5.614 7.769 1.00 0.00 C ATOM 277 O ILE A 19 8.306 4.498 7.393 1.00 0.00 O ATOM 278 CB ILE A 19 9.636 7.006 9.102 1.00 0.00 C ATOM 279 CG1 ILE A 19 10.625 8.197 9.021 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.368 5.729 9.559 1.00 0.00 C ATOM 281 CD1 ILE A 19 11.354 8.528 10.331 1.00 0.00 C ATOM 0 HA ILE A 19 9.741 6.519 7.023 1.00 0.00 H new ATOM 0 HB ILE A 19 8.866 7.241 9.837 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.369 7.980 8.254 1.00 0.00 H new ATOM 0 HG13 ILE A 19 10.078 9.082 8.694 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.841 5.907 10.525 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.652 4.912 9.651 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.129 5.464 8.825 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.022 9.374 10.172 1.00 0.00 H new ATOM 0 HD12 ILE A 19 10.624 8.782 11.100 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.934 7.663 10.653 1.00 0.00 H new ATOM 293 N GLU A 20 6.696 5.868 8.136 1.00 0.00 N ATOM 294 CA GLU A 20 5.611 4.879 8.047 1.00 0.00 C ATOM 295 C GLU A 20 5.462 4.345 6.607 1.00 0.00 C ATOM 296 O GLU A 20 5.516 3.135 6.376 1.00 0.00 O ATOM 297 CB GLU A 20 4.288 5.491 8.548 1.00 0.00 C ATOM 298 CG GLU A 20 4.082 5.394 10.066 1.00 0.00 C ATOM 299 CD GLU A 20 4.995 6.337 10.874 1.00 0.00 C ATOM 300 OE1 GLU A 20 4.658 7.539 11.002 1.00 0.00 O ATOM 301 OE2 GLU A 20 6.024 5.871 11.422 1.00 0.00 O ATOM 0 H GLU A 20 6.396 6.770 8.506 1.00 0.00 H new ATOM 0 HA GLU A 20 5.865 4.034 8.687 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.253 6.540 8.255 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.458 4.992 8.048 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.042 5.622 10.298 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.262 4.367 10.384 1.00 0.00 H new ATOM 308 N ALA A 21 5.339 5.249 5.627 1.00 0.00 N ATOM 309 CA ALA A 21 5.311 4.917 4.200 1.00 0.00 C ATOM 310 C ALA A 21 6.584 4.175 3.736 1.00 0.00 C ATOM 311 O ALA A 21 6.487 3.197 2.987 1.00 0.00 O ATOM 312 CB ALA A 21 5.090 6.214 3.412 1.00 0.00 C ATOM 0 H ALA A 21 5.255 6.249 5.809 1.00 0.00 H new ATOM 0 HA ALA A 21 4.492 4.223 4.013 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.065 5.992 2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.143 6.664 3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.904 6.909 3.619 1.00 0.00 H new ATOM 318 N LYS A 22 7.769 4.598 4.208 1.00 0.00 N ATOM 319 CA LYS A 22 9.065 3.950 3.938 1.00 0.00 C ATOM 320 C LYS A 22 9.064 2.480 4.360 1.00 0.00 C ATOM 321 O LYS A 22 9.324 1.602 3.540 1.00 0.00 O ATOM 322 CB LYS A 22 10.210 4.722 4.629 1.00 0.00 C ATOM 323 CG LYS A 22 11.559 4.555 3.912 1.00 0.00 C ATOM 324 CD LYS A 22 11.706 5.383 2.619 1.00 0.00 C ATOM 325 CE LYS A 22 12.138 6.844 2.848 1.00 0.00 C ATOM 326 NZ LYS A 22 11.036 7.724 3.323 1.00 0.00 N ATOM 0 H LYS A 22 7.855 5.422 4.804 1.00 0.00 H new ATOM 0 HA LYS A 22 9.230 3.976 2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.955 5.781 4.671 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.306 4.376 5.658 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.358 4.834 4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.699 3.501 3.671 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.436 4.898 1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.755 5.377 2.087 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.948 6.864 3.577 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.537 7.246 1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.225 8.704 3.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.136 7.407 2.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.976 7.676 4.360 1.00 0.00 H new ATOM 340 N GLU A 23 8.735 2.208 5.624 1.00 0.00 N ATOM 341 CA GLU A 23 8.653 0.853 6.181 1.00 0.00 C ATOM 342 C GLU A 23 7.675 -0.031 5.398 1.00 0.00 C ATOM 343 O GLU A 23 8.005 -1.172 5.087 1.00 0.00 O ATOM 344 CB GLU A 23 8.251 0.904 7.665 1.00 0.00 C ATOM 345 CG GLU A 23 9.359 1.432 8.589 1.00 0.00 C ATOM 346 CD GLU A 23 10.543 0.452 8.684 1.00 0.00 C ATOM 347 OE1 GLU A 23 10.433 -0.569 9.404 1.00 0.00 O ATOM 348 OE2 GLU A 23 11.594 0.700 8.042 1.00 0.00 O ATOM 0 H GLU A 23 8.514 2.936 6.304 1.00 0.00 H new ATOM 0 HA GLU A 23 9.644 0.407 6.094 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.370 1.536 7.772 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.966 -0.097 7.989 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.713 2.394 8.218 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.950 1.605 9.584 1.00 0.00 H new ATOM 355 N ALA A 24 6.500 0.485 5.031 1.00 0.00 N ATOM 356 CA ALA A 24 5.521 -0.235 4.219 1.00 0.00 C ATOM 357 C ALA A 24 6.036 -0.605 2.811 1.00 0.00 C ATOM 358 O ALA A 24 5.999 -1.782 2.438 1.00 0.00 O ATOM 359 CB ALA A 24 4.237 0.598 4.182 1.00 0.00 C ATOM 0 H ALA A 24 6.200 1.424 5.293 1.00 0.00 H new ATOM 0 HA ALA A 24 5.321 -1.202 4.680 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.487 0.084 3.581 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.861 0.732 5.196 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.448 1.573 3.742 1.00 0.00 H new ATOM 365 N CYS A 25 6.524 0.362 2.023 1.00 0.00 N ATOM 366 CA CYS A 25 7.008 0.105 0.657 1.00 0.00 C ATOM 367 C CYS A 25 8.309 -0.728 0.595 1.00 0.00 C ATOM 368 O CYS A 25 8.559 -1.407 -0.406 1.00 0.00 O ATOM 369 CB CYS A 25 7.121 1.434 -0.111 1.00 0.00 C ATOM 370 SG CYS A 25 8.538 2.428 0.441 1.00 0.00 S ATOM 0 H CYS A 25 6.595 1.338 2.310 1.00 0.00 H new ATOM 0 HA CYS A 25 6.267 -0.526 0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.217 1.228 -1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.204 2.007 0.022 1.00 0.00 H new ATOM 0 HG CYS A 25 8.860 2.089 1.654 1.00 0.00 H new ATOM 376 N ASP A 26 9.121 -0.722 1.658 1.00 0.00 N ATOM 377 CA ASP A 26 10.278 -1.608 1.843 1.00 0.00 C ATOM 378 C ASP A 26 9.867 -3.023 2.297 1.00 0.00 C ATOM 379 O ASP A 26 10.426 -4.017 1.827 1.00 0.00 O ATOM 380 CB ASP A 26 11.236 -0.976 2.860 1.00 0.00 C ATOM 381 CG ASP A 26 12.529 -1.793 3.009 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.375 -1.759 2.083 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.715 -2.453 4.059 1.00 0.00 O ATOM 0 H ASP A 26 8.987 -0.080 2.439 1.00 0.00 H new ATOM 0 HA ASP A 26 10.775 -1.721 0.880 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.481 0.039 2.547 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.740 -0.900 3.828 1.00 0.00 H new ATOM 388 N TRP A 27 8.869 -3.141 3.179 1.00 0.00 N ATOM 389 CA TRP A 27 8.351 -4.431 3.641 1.00 0.00 C ATOM 390 C TRP A 27 7.671 -5.225 2.518 1.00 0.00 C ATOM 391 O TRP A 27 7.961 -6.406 2.356 1.00 0.00 O ATOM 392 CB TRP A 27 7.407 -4.239 4.835 1.00 0.00 C ATOM 393 CG TRP A 27 6.916 -5.528 5.414 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.535 -6.230 6.392 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.781 -6.344 4.987 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.864 -7.421 6.598 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.804 -7.560 5.730 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.764 -6.200 4.018 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.888 -8.594 5.499 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.829 -7.226 3.790 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.899 -8.424 4.516 1.00 0.00 C ATOM 0 H TRP A 27 8.396 -2.339 3.594 1.00 0.00 H new ATOM 0 HA TRP A 27 9.206 -5.023 3.967 1.00 0.00 H new ATOM 0 HB2 TRP A 27 7.924 -3.674 5.611 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.552 -3.641 4.521 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.416 -5.909 6.928 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.122 -8.110 7.304 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.703 -5.288 3.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 4.941 -9.510 6.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.053 -7.090 3.052 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.192 -9.216 4.319 1.00 0.00 H new ATOM 412 N LEU A 28 6.797 -4.600 1.717 1.00 0.00 N ATOM 413 CA LEU A 28 6.042 -5.267 0.642 1.00 0.00 C ATOM 414 C LEU A 28 6.952 -5.983 -0.377 1.00 0.00 C ATOM 415 O LEU A 28 6.710 -7.145 -0.723 1.00 0.00 O ATOM 416 CB LEU A 28 5.121 -4.233 -0.038 1.00 0.00 C ATOM 417 CG LEU A 28 3.857 -3.889 0.774 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.206 -2.617 0.232 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.814 -5.007 0.711 1.00 0.00 C ATOM 0 H LEU A 28 6.590 -3.604 1.797 1.00 0.00 H new ATOM 0 HA LEU A 28 5.436 -6.056 1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.687 -3.318 -0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.821 -4.615 -1.014 1.00 0.00 H new ATOM 0 HG LEU A 28 4.179 -3.753 1.807 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.315 -2.387 0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.911 -1.788 0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.928 -2.767 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.940 -4.723 1.297 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.519 -5.171 -0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.240 -5.925 1.117 1.00 0.00 H new ATOM 431 N ARG A 29 8.027 -5.320 -0.825 1.00 0.00 N ATOM 432 CA ARG A 29 9.050 -5.919 -1.706 1.00 0.00 C ATOM 433 C ARG A 29 9.863 -7.031 -1.025 1.00 0.00 C ATOM 434 O ARG A 29 10.127 -8.053 -1.657 1.00 0.00 O ATOM 435 CB ARG A 29 9.943 -4.827 -2.334 1.00 0.00 C ATOM 436 CG ARG A 29 10.823 -4.068 -1.326 1.00 0.00 C ATOM 437 CD ARG A 29 11.691 -2.987 -1.973 1.00 0.00 C ATOM 438 NE ARG A 29 10.928 -1.753 -2.242 1.00 0.00 N ATOM 439 CZ ARG A 29 11.365 -0.687 -2.887 1.00 0.00 C ATOM 440 NH1 ARG A 29 12.562 -0.631 -3.403 1.00 0.00 N ATOM 441 NH2 ARG A 29 10.603 0.359 -3.023 1.00 0.00 N ATOM 0 H ARG A 29 8.216 -4.346 -0.587 1.00 0.00 H new ATOM 0 HA ARG A 29 8.519 -6.417 -2.517 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.586 -5.288 -3.084 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.308 -4.111 -2.855 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.185 -3.608 -0.571 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.467 -4.779 -0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.532 -2.758 -1.319 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.107 -3.367 -2.906 1.00 0.00 H new ATOM 0 HE ARG A 29 9.969 -1.720 -1.896 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.193 -1.427 -3.315 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.867 0.209 -3.895 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.662 0.359 -2.630 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.947 1.179 -3.522 1.00 0.00 H new ATOM 455 N ALA A 30 10.225 -6.867 0.251 1.00 0.00 N ATOM 456 CA ALA A 30 10.977 -7.858 1.032 1.00 0.00 C ATOM 457 C ALA A 30 10.154 -9.127 1.346 1.00 0.00 C ATOM 458 O ALA A 30 10.688 -10.238 1.322 1.00 0.00 O ATOM 459 CB ALA A 30 11.467 -7.190 2.322 1.00 0.00 C ATOM 0 H ALA A 30 10.000 -6.026 0.782 1.00 0.00 H new ATOM 0 HA ALA A 30 11.823 -8.195 0.433 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.028 -7.912 2.915 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.111 -6.346 2.073 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.611 -6.836 2.896 1.00 0.00 H new ATOM 465 N ALA A 31 8.854 -8.964 1.608 1.00 0.00 N ATOM 466 CA ALA A 31 7.881 -10.029 1.830 1.00 0.00 C ATOM 467 C ALA A 31 7.750 -10.954 0.605 1.00 0.00 C ATOM 468 O ALA A 31 7.795 -12.179 0.738 1.00 0.00 O ATOM 469 CB ALA A 31 6.543 -9.367 2.189 1.00 0.00 C ATOM 0 H ALA A 31 8.434 -8.037 1.674 1.00 0.00 H new ATOM 0 HA ALA A 31 8.213 -10.670 2.647 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.791 -10.137 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.664 -8.768 3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.223 -8.725 1.368 1.00 0.00 H new ATOM 475 N GLY A 32 7.616 -10.366 -0.591 1.00 0.00 N ATOM 476 CA GLY A 32 7.488 -11.083 -1.867 1.00 0.00 C ATOM 477 C GLY A 32 6.400 -10.546 -2.807 1.00 0.00 C ATOM 478 O GLY A 32 6.128 -11.179 -3.829 1.00 0.00 O ATOM 0 H GLY A 32 7.593 -9.352 -0.701 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.446 -11.045 -2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.280 -12.132 -1.658 1.00 0.00 H new ATOM 482 N PHE A 33 5.788 -9.398 -2.494 1.00 0.00 N ATOM 483 CA PHE A 33 4.755 -8.745 -3.310 1.00 0.00 C ATOM 484 C PHE A 33 5.134 -7.282 -3.649 1.00 0.00 C ATOM 485 O PHE A 33 4.427 -6.348 -3.251 1.00 0.00 O ATOM 486 CB PHE A 33 3.390 -8.867 -2.609 1.00 0.00 C ATOM 487 CG PHE A 33 2.951 -10.270 -2.224 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.628 -11.212 -3.220 1.00 0.00 C ATOM 489 CD2 PHE A 33 2.820 -10.624 -0.865 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.182 -12.498 -2.862 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.365 -11.905 -0.508 1.00 0.00 C ATOM 492 CZ PHE A 33 2.050 -12.845 -1.506 1.00 0.00 C ATOM 0 H PHE A 33 6.003 -8.882 -1.641 1.00 0.00 H new ATOM 0 HA PHE A 33 4.681 -9.255 -4.270 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.414 -8.257 -1.706 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.631 -8.439 -3.263 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.723 -10.946 -4.263 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.070 -9.908 -0.096 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.941 -13.219 -3.629 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.257 -12.168 0.534 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.707 -13.832 -1.231 1.00 0.00 H new ATOM 502 N PRO A 34 6.222 -7.046 -4.416 1.00 0.00 N ATOM 503 CA PRO A 34 6.662 -5.698 -4.798 1.00 0.00 C ATOM 504 C PRO A 34 5.657 -4.967 -5.701 1.00 0.00 C ATOM 505 O PRO A 34 5.652 -3.735 -5.746 1.00 0.00 O ATOM 506 CB PRO A 34 8.010 -5.891 -5.507 1.00 0.00 C ATOM 507 CG PRO A 34 7.927 -7.310 -6.062 1.00 0.00 C ATOM 508 CD PRO A 34 7.107 -8.046 -5.006 1.00 0.00 C ATOM 0 HA PRO A 34 6.747 -5.064 -3.916 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.153 -5.158 -6.301 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.846 -5.780 -4.816 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.442 -7.334 -7.038 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.915 -7.753 -6.186 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.535 -8.859 -5.453 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.754 -8.490 -4.249 1.00 0.00 H new ATOM 516 N GLN A 35 4.769 -5.704 -6.382 1.00 0.00 N ATOM 517 CA GLN A 35 3.687 -5.161 -7.209 1.00 0.00 C ATOM 518 C GLN A 35 2.825 -4.130 -6.460 1.00 0.00 C ATOM 519 O GLN A 35 2.553 -3.060 -7.003 1.00 0.00 O ATOM 520 CB GLN A 35 2.851 -6.308 -7.811 1.00 0.00 C ATOM 521 CG GLN A 35 2.116 -7.203 -6.791 1.00 0.00 C ATOM 522 CD GLN A 35 1.401 -8.369 -7.475 1.00 0.00 C ATOM 523 OE1 GLN A 35 2.014 -9.299 -7.985 1.00 0.00 O ATOM 524 NE2 GLN A 35 0.085 -8.374 -7.516 1.00 0.00 N ATOM 0 H GLN A 35 4.786 -6.724 -6.371 1.00 0.00 H new ATOM 0 HA GLN A 35 4.141 -4.608 -8.031 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.113 -5.879 -8.489 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.508 -6.937 -8.412 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.831 -7.590 -6.065 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.391 -6.605 -6.238 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.441 -7.608 -7.096 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.408 -9.144 -7.967 1.00 0.00 H new ATOM 533 N TYR A 36 2.445 -4.401 -5.204 1.00 0.00 N ATOM 534 CA TYR A 36 1.658 -3.461 -4.401 1.00 0.00 C ATOM 535 C TYR A 36 2.426 -2.159 -4.154 1.00 0.00 C ATOM 536 O TYR A 36 1.900 -1.091 -4.448 1.00 0.00 O ATOM 537 CB TYR A 36 1.204 -4.109 -3.086 1.00 0.00 C ATOM 538 CG TYR A 36 0.250 -5.277 -3.267 1.00 0.00 C ATOM 539 CD1 TYR A 36 -1.000 -5.084 -3.888 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.614 -6.557 -2.811 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.874 -6.174 -4.070 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.255 -7.651 -2.994 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.503 -7.462 -3.627 1.00 0.00 C ATOM 544 OH TYR A 36 -2.352 -8.510 -3.814 1.00 0.00 O ATOM 0 H TYR A 36 2.673 -5.270 -4.721 1.00 0.00 H new ATOM 0 HA TYR A 36 0.763 -3.204 -4.968 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.083 -4.453 -2.541 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.721 -3.352 -2.468 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.289 -4.099 -4.225 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.564 -6.702 -2.318 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.830 -6.024 -4.550 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.033 -8.633 -2.650 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.948 -9.327 -3.454 1.00 0.00 H new ATOM 554 N ALA A 37 3.686 -2.229 -3.702 1.00 0.00 N ATOM 555 CA ALA A 37 4.546 -1.056 -3.502 1.00 0.00 C ATOM 556 C ALA A 37 4.683 -0.189 -4.771 1.00 0.00 C ATOM 557 O ALA A 37 4.551 1.035 -4.701 1.00 0.00 O ATOM 558 CB ALA A 37 5.914 -1.519 -2.985 1.00 0.00 C ATOM 0 H ALA A 37 4.140 -3.110 -3.463 1.00 0.00 H new ATOM 0 HA ALA A 37 4.074 -0.412 -2.759 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.558 -0.653 -2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.786 -2.045 -2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.371 -2.188 -3.714 1.00 0.00 H new ATOM 564 N GLN A 38 4.895 -0.809 -5.939 1.00 0.00 N ATOM 565 CA GLN A 38 4.975 -0.113 -7.234 1.00 0.00 C ATOM 566 C GLN A 38 3.674 0.620 -7.625 1.00 0.00 C ATOM 567 O GLN A 38 3.730 1.652 -8.299 1.00 0.00 O ATOM 568 CB GLN A 38 5.385 -1.111 -8.332 1.00 0.00 C ATOM 569 CG GLN A 38 6.842 -1.591 -8.215 1.00 0.00 C ATOM 570 CD GLN A 38 7.853 -0.469 -8.458 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.417 0.111 -7.540 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.116 -0.110 -9.697 1.00 0.00 N ATOM 0 H GLN A 38 5.017 -1.819 -6.014 1.00 0.00 H new ATOM 0 HA GLN A 38 5.733 0.663 -7.129 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.722 -1.975 -8.292 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.242 -0.645 -9.307 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.003 -2.012 -7.222 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.015 -2.393 -8.933 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.655 -0.583 -10.474 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.781 0.641 -9.880 1.00 0.00 H new ATOM 581 N LEU A 39 2.509 0.143 -7.172 1.00 0.00 N ATOM 582 CA LEU A 39 1.192 0.764 -7.388 1.00 0.00 C ATOM 583 C LEU A 39 0.947 2.054 -6.566 1.00 0.00 C ATOM 584 O LEU A 39 -0.088 2.698 -6.755 1.00 0.00 O ATOM 585 CB LEU A 39 0.088 -0.302 -7.167 1.00 0.00 C ATOM 586 CG LEU A 39 -0.467 -0.910 -8.471 1.00 0.00 C ATOM 587 CD1 LEU A 39 0.555 -1.691 -9.296 1.00 0.00 C ATOM 588 CD2 LEU A 39 -1.622 -1.861 -8.148 1.00 0.00 C ATOM 0 H LEU A 39 2.453 -0.716 -6.625 1.00 0.00 H new ATOM 0 HA LEU A 39 1.161 1.112 -8.420 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.490 -1.103 -6.547 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.733 0.150 -6.611 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.784 -0.056 -9.069 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.076 -2.082 -10.194 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.374 -1.031 -9.580 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.945 -2.519 -8.703 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.011 -2.288 -9.072 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.264 -2.662 -7.501 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.415 -1.311 -7.641 1.00 0.00 H new ATOM 600 N TYR A 40 1.869 2.479 -5.687 1.00 0.00 N ATOM 601 CA TYR A 40 1.756 3.748 -4.941 1.00 0.00 C ATOM 602 C TYR A 40 1.786 4.983 -5.853 1.00 0.00 C ATOM 603 O TYR A 40 0.921 5.853 -5.747 1.00 0.00 O ATOM 604 CB TYR A 40 2.856 3.865 -3.872 1.00 0.00 C ATOM 605 CG TYR A 40 2.805 5.136 -3.034 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.585 5.596 -2.492 1.00 0.00 C ATOM 607 CD2 TYR A 40 3.989 5.861 -2.798 1.00 0.00 C ATOM 608 CE1 TYR A 40 1.545 6.794 -1.751 1.00 0.00 C ATOM 609 CE2 TYR A 40 3.956 7.050 -2.044 1.00 0.00 C ATOM 610 CZ TYR A 40 2.731 7.524 -1.525 1.00 0.00 C ATOM 611 OH TYR A 40 2.690 8.677 -0.802 1.00 0.00 O ATOM 0 H TYR A 40 2.716 1.953 -5.472 1.00 0.00 H new ATOM 0 HA TYR A 40 0.781 3.723 -4.455 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.787 3.005 -3.206 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.827 3.810 -4.364 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.680 5.028 -2.646 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.927 5.504 -3.197 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.606 7.153 -1.356 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.868 7.600 -1.863 1.00 0.00 H new ATOM 0 HH TYR A 40 3.592 9.055 -0.738 1.00 0.00 H new ATOM 621 N GLU A 41 2.759 5.070 -6.766 1.00 0.00 N ATOM 622 CA GLU A 41 2.929 6.228 -7.662 1.00 0.00 C ATOM 623 C GLU A 41 1.770 6.378 -8.671 1.00 0.00 C ATOM 624 O GLU A 41 1.428 7.494 -9.068 1.00 0.00 O ATOM 625 CB GLU A 41 4.270 6.117 -8.407 1.00 0.00 C ATOM 626 CG GLU A 41 5.500 6.240 -7.492 1.00 0.00 C ATOM 627 CD GLU A 41 5.675 7.670 -6.943 1.00 0.00 C ATOM 628 OE1 GLU A 41 6.239 8.535 -7.660 1.00 0.00 O ATOM 629 OE2 GLU A 41 5.264 7.943 -5.790 1.00 0.00 O ATOM 0 H GLU A 41 3.456 4.339 -6.908 1.00 0.00 H new ATOM 0 HA GLU A 41 2.922 7.122 -7.039 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.309 5.159 -8.926 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.317 6.894 -9.170 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.403 5.542 -6.660 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.394 5.953 -8.046 1.00 0.00 H new ATOM 636 N ASP A 42 1.125 5.270 -9.046 1.00 0.00 N ATOM 637 CA ASP A 42 -0.119 5.229 -9.832 1.00 0.00 C ATOM 638 C ASP A 42 -1.388 5.521 -8.997 1.00 0.00 C ATOM 639 O ASP A 42 -2.482 5.658 -9.549 1.00 0.00 O ATOM 640 CB ASP A 42 -0.227 3.859 -10.521 1.00 0.00 C ATOM 641 CG ASP A 42 0.703 3.763 -11.746 1.00 0.00 C ATOM 642 OD1 ASP A 42 0.269 4.141 -12.866 1.00 0.00 O ATOM 643 OD2 ASP A 42 1.862 3.310 -11.610 1.00 0.00 O ATOM 0 H ASP A 42 1.465 4.340 -8.803 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.065 6.027 -10.572 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.026 3.073 -9.810 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.258 3.688 -10.832 1.00 0.00 H new ATOM 648 N SER A 43 -1.256 5.639 -7.669 1.00 0.00 N ATOM 649 CA SER A 43 -2.334 5.759 -6.676 1.00 0.00 C ATOM 650 C SER A 43 -3.402 4.656 -6.798 1.00 0.00 C ATOM 651 O SER A 43 -4.600 4.911 -6.950 1.00 0.00 O ATOM 652 CB SER A 43 -2.907 7.180 -6.686 1.00 0.00 C ATOM 653 OG SER A 43 -3.572 7.394 -5.455 1.00 0.00 O ATOM 0 H SER A 43 -0.335 5.654 -7.231 1.00 0.00 H new ATOM 0 HA SER A 43 -1.901 5.591 -5.690 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.110 7.911 -6.820 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.598 7.306 -7.519 1.00 0.00 H new ATOM 0 HG SER A 43 -3.946 8.300 -5.438 1.00 0.00 H new ATOM 659 N GLN A 44 -2.953 3.397 -6.731 1.00 0.00 N ATOM 660 CA GLN A 44 -3.776 2.182 -6.862 1.00 0.00 C ATOM 661 C GLN A 44 -3.694 1.256 -5.628 1.00 0.00 C ATOM 662 O GLN A 44 -4.102 0.098 -5.691 1.00 0.00 O ATOM 663 CB GLN A 44 -3.416 1.460 -8.173 1.00 0.00 C ATOM 664 CG GLN A 44 -3.828 2.246 -9.426 1.00 0.00 C ATOM 665 CD GLN A 44 -3.545 1.482 -10.722 1.00 0.00 C ATOM 666 OE1 GLN A 44 -2.461 0.965 -10.958 1.00 0.00 O ATOM 667 NE2 GLN A 44 -4.501 1.376 -11.623 1.00 0.00 N ATOM 0 H GLN A 44 -1.967 3.185 -6.578 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.822 2.484 -6.907 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.341 1.283 -8.200 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.901 0.484 -8.188 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.892 2.478 -9.371 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.295 3.196 -9.445 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.413 1.798 -11.450 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.328 0.872 -12.493 1.00 0.00 H new ATOM 676 N PHE A 45 -3.188 1.752 -4.492 1.00 0.00 N ATOM 677 CA PHE A 45 -3.221 1.071 -3.187 1.00 0.00 C ATOM 678 C PHE A 45 -4.638 0.750 -2.656 1.00 0.00 C ATOM 679 O PHE A 45 -4.877 -0.410 -2.299 1.00 0.00 O ATOM 680 CB PHE A 45 -2.418 1.876 -2.149 1.00 0.00 C ATOM 681 CG PHE A 45 -1.059 1.288 -1.836 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.004 1.425 -2.749 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.848 0.602 -0.626 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.268 0.921 -2.431 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.429 0.100 -0.310 1.00 0.00 C ATOM 686 CZ PHE A 45 1.489 0.262 -1.212 1.00 0.00 C ATOM 0 H PHE A 45 -2.731 2.663 -4.452 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.756 0.099 -3.351 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.287 2.894 -2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.996 1.941 -1.227 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.169 1.918 -3.696 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.668 0.460 0.063 1.00 0.00 H new ATOM 0 HE1 PHE A 45 2.082 1.042 -3.130 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.592 -0.410 0.628 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.471 -0.118 -0.970 1.00 0.00 H new ATOM 696 N PRO A 46 -5.584 1.715 -2.563 1.00 0.00 N ATOM 697 CA PRO A 46 -6.920 1.477 -2.005 1.00 0.00 C ATOM 698 C PRO A 46 -7.838 0.727 -2.993 1.00 0.00 C ATOM 699 O PRO A 46 -8.711 1.315 -3.634 1.00 0.00 O ATOM 700 CB PRO A 46 -7.445 2.866 -1.605 1.00 0.00 C ATOM 701 CG PRO A 46 -6.767 3.800 -2.602 1.00 0.00 C ATOM 702 CD PRO A 46 -5.406 3.144 -2.819 1.00 0.00 C ATOM 0 HA PRO A 46 -6.891 0.817 -1.138 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.531 2.921 -1.677 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.181 3.115 -0.577 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.331 3.876 -3.532 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.669 4.811 -2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.052 3.314 -3.836 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.660 3.568 -2.147 1.00 0.00 H new ATOM 710 N ILE A 47 -7.645 -0.593 -3.106 1.00 0.00 N ATOM 711 CA ILE A 47 -8.419 -1.513 -3.961 1.00 0.00 C ATOM 712 C ILE A 47 -8.986 -2.694 -3.154 1.00 0.00 C ATOM 713 O ILE A 47 -8.526 -3.831 -3.257 1.00 0.00 O ATOM 714 CB ILE A 47 -7.622 -1.956 -5.213 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.228 -2.552 -4.893 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.496 -0.769 -6.187 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.679 -3.424 -6.028 1.00 0.00 C ATOM 0 H ILE A 47 -6.914 -1.074 -2.582 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.279 -0.962 -4.340 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.185 -2.767 -5.675 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.528 -1.740 -4.694 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.293 -3.148 -3.982 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.935 -1.080 -7.069 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.490 -0.438 -6.487 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.973 0.051 -5.695 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.701 -3.814 -5.747 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.361 -4.254 -6.212 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.584 -2.825 -6.934 1.00 0.00 H new ATOM 729 N ASN A 48 -10.019 -2.414 -2.351 1.00 0.00 N ATOM 730 CA ASN A 48 -10.770 -3.387 -1.544 1.00 0.00 C ATOM 731 C ASN A 48 -9.848 -4.277 -0.677 1.00 0.00 C ATOM 732 O ASN A 48 -9.773 -5.490 -0.876 1.00 0.00 O ATOM 733 CB ASN A 48 -11.716 -4.206 -2.460 1.00 0.00 C ATOM 734 CG ASN A 48 -12.655 -3.369 -3.316 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.273 -2.766 -4.310 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.926 -3.320 -2.982 1.00 0.00 N ATOM 0 H ASN A 48 -10.371 -1.463 -2.240 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.384 -2.841 -0.828 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.112 -4.833 -3.115 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.312 -4.875 -1.839 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.582 -2.783 -3.549 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.256 -3.819 -2.156 1.00 0.00 H new ATOM 743 N ILE A 49 -9.149 -3.680 0.302 1.00 0.00 N ATOM 744 CA ILE A 49 -8.173 -4.368 1.179 1.00 0.00 C ATOM 745 C ILE A 49 -8.766 -5.644 1.801 1.00 0.00 C ATOM 746 O ILE A 49 -8.147 -6.707 1.743 1.00 0.00 O ATOM 747 CB ILE A 49 -7.587 -3.401 2.242 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.763 -2.300 1.530 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.708 -4.156 3.260 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.171 -1.230 2.456 1.00 0.00 C ATOM 0 H ILE A 49 -9.244 -2.687 0.514 1.00 0.00 H new ATOM 0 HA ILE A 49 -7.339 -4.691 0.556 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.410 -2.945 2.793 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.949 -2.774 0.981 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.400 -1.810 0.794 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.312 -3.452 3.992 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.308 -4.910 3.770 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.882 -4.641 2.739 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.612 -0.505 1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.976 -0.722 2.986 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.503 -1.702 3.177 1.00 0.00 H new ATOM 762 N VAL A 50 -9.989 -5.559 2.339 1.00 0.00 N ATOM 763 CA VAL A 50 -10.727 -6.697 2.920 1.00 0.00 C ATOM 764 C VAL A 50 -10.986 -7.837 1.920 1.00 0.00 C ATOM 765 O VAL A 50 -10.966 -9.005 2.306 1.00 0.00 O ATOM 766 CB VAL A 50 -12.024 -6.214 3.599 1.00 0.00 C ATOM 767 CG1 VAL A 50 -13.066 -5.658 2.619 1.00 0.00 C ATOM 768 CG2 VAL A 50 -12.673 -7.313 4.449 1.00 0.00 C ATOM 0 H VAL A 50 -10.507 -4.682 2.386 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.082 -7.132 3.684 1.00 0.00 H new ATOM 0 HB VAL A 50 -11.704 -5.395 4.243 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.950 -5.339 3.171 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.645 -4.807 2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -13.344 -6.433 1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -13.583 -6.928 4.908 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -12.919 -8.165 3.816 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.979 -7.628 5.228 1.00 0.00 H new ATOM 969 N LEU A 63 1.556 -14.318 5.762 1.00 0.00 N ATOM 970 CA LEU A 63 2.161 -13.082 5.257 1.00 0.00 C ATOM 971 C LEU A 63 1.111 -12.030 4.848 1.00 0.00 C ATOM 972 O LEU A 63 1.421 -10.845 4.745 1.00 0.00 O ATOM 973 CB LEU A 63 3.054 -13.486 4.065 1.00 0.00 C ATOM 974 CG LEU A 63 4.142 -12.482 3.656 1.00 0.00 C ATOM 975 CD1 LEU A 63 5.177 -12.258 4.760 1.00 0.00 C ATOM 976 CD2 LEU A 63 4.872 -13.054 2.440 1.00 0.00 C ATOM 0 HA LEU A 63 2.745 -12.603 6.043 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.536 -14.434 4.305 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.412 -13.665 3.202 1.00 0.00 H new ATOM 0 HG LEU A 63 3.659 -11.527 3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.923 -11.540 4.419 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.681 -11.871 5.650 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.665 -13.203 4.998 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.653 -12.361 2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.321 -14.012 2.703 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.163 -13.197 1.624 1.00 0.00 H new ATOM 988 N VAL A 64 -0.143 -12.439 4.639 1.00 0.00 N ATOM 989 CA VAL A 64 -1.260 -11.569 4.231 1.00 0.00 C ATOM 990 C VAL A 64 -1.861 -10.783 5.417 1.00 0.00 C ATOM 991 O VAL A 64 -2.467 -9.728 5.217 1.00 0.00 O ATOM 992 CB VAL A 64 -2.307 -12.402 3.455 1.00 0.00 C ATOM 993 CG1 VAL A 64 -3.517 -11.589 2.998 1.00 0.00 C ATOM 994 CG2 VAL A 64 -1.685 -13.007 2.186 1.00 0.00 C ATOM 0 H VAL A 64 -0.422 -13.414 4.751 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.879 -10.801 3.558 1.00 0.00 H new ATOM 0 HB VAL A 64 -2.634 -13.167 4.159 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -4.209 -12.237 2.461 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.019 -11.163 3.867 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -3.188 -10.785 2.340 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -2.437 -13.589 1.654 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -1.323 -12.206 1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -0.853 -13.655 2.462 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.630 -11.213 6.663 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.950 -10.438 7.877 1.00 0.00 C ATOM 1006 C GLU A 65 -1.187 -9.094 7.972 1.00 0.00 C ATOM 1007 O GLU A 65 -1.844 -8.052 7.995 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.760 -11.284 9.150 1.00 0.00 C ATOM 1009 CG GLU A 65 -3.005 -12.115 9.477 1.00 0.00 C ATOM 1010 CD GLU A 65 -2.834 -12.874 10.808 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -2.932 -12.242 11.890 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -2.621 -14.109 10.788 1.00 0.00 O ATOM 0 H GLU A 65 -1.210 -12.121 6.864 1.00 0.00 H new ATOM 0 HA GLU A 65 -3.005 -10.176 7.795 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.905 -11.947 9.020 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.530 -10.629 9.990 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.876 -11.462 9.537 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.193 -12.825 8.672 1.00 0.00 H new ATOM 1019 N PRO A 66 0.163 -9.048 8.008 1.00 0.00 N ATOM 1020 CA PRO A 66 0.901 -7.779 8.042 1.00 0.00 C ATOM 1021 C PRO A 66 0.719 -6.934 6.767 1.00 0.00 C ATOM 1022 O PRO A 66 0.779 -5.704 6.831 1.00 0.00 O ATOM 1023 CB PRO A 66 2.369 -8.153 8.284 1.00 0.00 C ATOM 1024 CG PRO A 66 2.465 -9.599 7.803 1.00 0.00 C ATOM 1025 CD PRO A 66 1.084 -10.170 8.106 1.00 0.00 C ATOM 0 HA PRO A 66 0.516 -7.139 8.836 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.044 -7.502 7.728 1.00 0.00 H new ATOM 0 HB3 PRO A 66 2.635 -8.064 9.337 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.697 -9.653 6.739 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.249 -10.145 8.328 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.821 -10.955 7.397 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.054 -10.615 9.100 1.00 0.00 H new ATOM 1033 N LEU A 67 0.428 -7.564 5.622 1.00 0.00 N ATOM 1034 CA LEU A 67 0.145 -6.892 4.350 1.00 0.00 C ATOM 1035 C LEU A 67 -1.021 -5.892 4.449 1.00 0.00 C ATOM 1036 O LEU A 67 -0.880 -4.768 3.969 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.073 -7.964 3.268 1.00 0.00 C ATOM 1038 CG LEU A 67 -0.281 -7.404 1.845 1.00 0.00 C ATOM 1039 CD1 LEU A 67 0.657 -8.082 0.848 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.714 -7.643 1.371 1.00 0.00 C ATOM 0 H LEU A 67 0.382 -8.581 5.554 1.00 0.00 H new ATOM 0 HA LEU A 67 1.002 -6.279 4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.787 -8.633 3.259 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -0.941 -8.564 3.539 1.00 0.00 H new ATOM 0 HG LEU A 67 -0.071 -6.335 1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 67 0.490 -7.669 -0.147 1.00 0.00 H new ATOM 0 HD12 LEU A 67 1.691 -7.907 1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.460 -9.154 0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.837 -7.240 0.366 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -1.920 -8.713 1.360 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.409 -7.147 2.048 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.146 -6.241 5.088 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.288 -5.319 5.188 1.00 0.00 C ATOM 1054 C CYS A 68 -2.969 -4.038 5.986 1.00 0.00 C ATOM 1055 O CYS A 68 -3.464 -2.964 5.631 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.541 -6.047 5.706 1.00 0.00 C ATOM 1057 SG CYS A 68 -4.507 -6.331 7.502 1.00 0.00 S ATOM 0 H CYS A 68 -2.290 -7.144 5.539 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.505 -4.973 4.178 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -5.425 -5.462 5.453 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -4.636 -7.005 5.194 1.00 0.00 H new ATOM 0 HG CYS A 68 -3.444 -7.012 7.814 1.00 0.00 H new ATOM 1063 N ARG A 69 -2.098 -4.118 7.008 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.557 -2.941 7.714 1.00 0.00 C ATOM 1065 C ARG A 69 -0.763 -2.057 6.754 1.00 0.00 C ATOM 1066 O ARG A 69 -1.103 -0.885 6.609 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.704 -3.326 8.937 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.527 -3.951 10.073 1.00 0.00 C ATOM 1069 CD ARG A 69 -0.665 -4.073 11.338 1.00 0.00 C ATOM 1070 NE ARG A 69 -1.428 -4.629 12.473 1.00 0.00 N ATOM 1071 CZ ARG A 69 -1.084 -4.616 13.751 1.00 0.00 C ATOM 1072 NH1 ARG A 69 0.032 -4.081 14.164 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -1.863 -5.146 14.652 1.00 0.00 N ATOM 0 H ARG A 69 -1.748 -5.005 7.370 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.409 -2.376 8.091 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.069 -4.029 8.627 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -0.195 -2.438 9.311 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.404 -3.337 10.278 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.889 -4.934 9.773 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.195 -4.711 11.131 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.276 -3.091 11.608 1.00 0.00 H new ATOM 0 HE ARG A 69 -2.319 -5.072 12.247 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.672 -3.655 13.494 1.00 0.00 H new ATOM 0 HH12 ARG A 69 0.265 -4.089 15.157 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -2.746 -5.575 14.374 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.590 -5.131 15.635 1.00 0.00 H new ATOM 1087 N ARG A 70 0.242 -2.613 6.062 1.00 0.00 N ATOM 1088 CA ARG A 70 1.080 -1.878 5.091 1.00 0.00 C ATOM 1089 C ARG A 70 0.272 -1.245 3.951 1.00 0.00 C ATOM 1090 O ARG A 70 0.567 -0.118 3.557 1.00 0.00 O ATOM 1091 CB ARG A 70 2.198 -2.773 4.526 1.00 0.00 C ATOM 1092 CG ARG A 70 3.183 -3.366 5.550 1.00 0.00 C ATOM 1093 CD ARG A 70 3.622 -2.413 6.671 1.00 0.00 C ATOM 1094 NE ARG A 70 4.851 -2.902 7.328 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.550 -2.294 8.268 1.00 0.00 C ATOM 1096 NH1 ARG A 70 5.184 -1.152 8.773 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.642 -2.834 8.728 1.00 0.00 N ATOM 0 H ARG A 70 0.502 -3.595 6.158 1.00 0.00 H new ATOM 0 HA ARG A 70 1.532 -1.058 5.649 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.735 -3.596 3.981 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.768 -2.192 3.801 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.724 -4.245 6.003 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.071 -3.708 5.018 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.795 -1.418 6.261 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.824 -2.319 7.407 1.00 0.00 H new ATOM 0 HE ARG A 70 5.198 -3.811 7.021 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.332 -0.698 8.443 1.00 0.00 H new ATOM 0 HH12 ARG A 70 5.749 -0.711 9.499 1.00 0.00 H new ATOM 0 HH21 ARG A 70 6.961 -3.731 8.362 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.179 -2.360 9.454 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.770 -1.919 3.456 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.732 -1.339 2.510 1.00 0.00 C ATOM 1113 C LEU A 71 -2.439 -0.105 3.103 1.00 0.00 C ATOM 1114 O LEU A 71 -2.430 0.966 2.494 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.742 -2.396 2.021 1.00 0.00 C ATOM 1116 CG LEU A 71 -2.182 -3.490 1.088 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -3.311 -4.448 0.705 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.589 -2.938 -0.209 1.00 0.00 C ATOM 0 H LEU A 71 -0.972 -2.888 3.701 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.171 -0.997 1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.181 -2.881 2.893 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.551 -1.883 1.501 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.384 -3.986 1.640 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.922 -5.224 0.046 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.719 -4.908 1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -4.098 -3.896 0.191 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -1.214 -3.761 -0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.360 -2.400 -0.762 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.770 -2.258 0.026 1.00 0.00 H new ATOM 1130 N ASN A 72 -3.007 -0.220 4.308 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.649 0.903 4.998 1.00 0.00 C ATOM 1132 C ASN A 72 -2.680 2.062 5.341 1.00 0.00 C ATOM 1133 O ASN A 72 -3.113 3.212 5.431 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.379 0.382 6.244 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.300 1.442 6.832 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -6.271 1.860 6.216 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -5.032 1.918 8.027 1.00 0.00 N ATOM 0 H ASN A 72 -3.034 -1.095 4.832 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.370 1.341 4.308 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.960 -0.503 5.984 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.649 0.075 6.993 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -5.632 2.633 8.438 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -4.224 1.572 8.544 1.00 0.00 H new ATOM 1144 N THR A 73 -1.375 1.800 5.488 1.00 0.00 N ATOM 1145 CA THR A 73 -0.346 2.832 5.710 1.00 0.00 C ATOM 1146 C THR A 73 -0.290 3.847 4.561 1.00 0.00 C ATOM 1147 O THR A 73 -0.434 5.048 4.796 1.00 0.00 O ATOM 1148 CB THR A 73 1.050 2.218 5.931 1.00 0.00 C ATOM 1149 OG1 THR A 73 1.026 1.203 6.912 1.00 0.00 O ATOM 1150 CG2 THR A 73 2.050 3.257 6.423 1.00 0.00 C ATOM 0 H THR A 73 -0.996 0.854 5.456 1.00 0.00 H new ATOM 0 HA THR A 73 -0.640 3.357 6.619 1.00 0.00 H new ATOM 0 HB THR A 73 1.346 1.817 4.961 1.00 0.00 H new ATOM 0 HG1 THR A 73 0.406 0.496 6.636 1.00 0.00 H new ATOM 0 HG21 THR A 73 3.022 2.786 6.567 1.00 0.00 H new ATOM 0 HG22 THR A 73 2.139 4.054 5.685 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.705 3.675 7.369 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.104 3.391 3.314 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.034 4.282 2.144 1.00 0.00 C ATOM 1160 C LEU A 74 -1.380 4.938 1.801 1.00 0.00 C ATOM 1161 O LEU A 74 -1.380 6.025 1.222 1.00 0.00 O ATOM 1162 CB LEU A 74 0.508 3.537 0.907 1.00 0.00 C ATOM 1163 CG LEU A 74 2.024 3.272 0.817 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.872 4.532 0.995 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.520 2.244 1.828 1.00 0.00 C ATOM 0 H LEU A 74 0.002 2.402 3.088 1.00 0.00 H new ATOM 0 HA LEU A 74 0.656 5.079 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 74 -0.001 2.575 0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.217 4.105 0.023 1.00 0.00 H new ATOM 0 HG LEU A 74 2.149 2.884 -0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.928 4.273 0.920 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.619 5.253 0.218 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.674 4.969 1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.595 2.106 1.709 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.309 2.596 2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.012 1.294 1.661 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.519 4.346 2.195 1.00 0.00 N ATOM 1178 CA ASN A 75 -3.847 4.946 1.996 1.00 0.00 C ATOM 1179 C ASN A 75 -3.960 6.366 2.582 1.00 0.00 C ATOM 1180 O ASN A 75 -4.665 7.194 2.005 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.961 4.052 2.575 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.313 2.837 1.736 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -4.728 2.537 0.707 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.334 2.117 2.140 1.00 0.00 N ATOM 0 H ASN A 75 -2.545 3.439 2.660 1.00 0.00 H new ATOM 0 HA ASN A 75 -3.976 5.026 0.917 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.656 3.714 3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -5.859 4.656 2.706 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -6.636 1.310 1.595 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -6.825 2.365 2.999 1.00 0.00 H new ATOM 1191 N LYS A 76 -3.236 6.678 3.667 1.00 0.00 N ATOM 1192 CA LYS A 76 -3.155 8.025 4.264 1.00 0.00 C ATOM 1193 C LYS A 76 -2.816 9.095 3.215 1.00 0.00 C ATOM 1194 O LYS A 76 -3.528 10.091 3.084 1.00 0.00 O ATOM 1195 CB LYS A 76 -2.126 8.010 5.409 1.00 0.00 C ATOM 1196 CG LYS A 76 -2.164 9.309 6.231 1.00 0.00 C ATOM 1197 CD LYS A 76 -0.942 9.433 7.148 1.00 0.00 C ATOM 1198 CE LYS A 76 -1.061 10.722 7.970 1.00 0.00 C ATOM 1199 NZ LYS A 76 0.203 11.036 8.679 1.00 0.00 N ATOM 0 H LYS A 76 -2.677 5.987 4.167 1.00 0.00 H new ATOM 0 HA LYS A 76 -4.133 8.290 4.667 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -2.323 7.161 6.063 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -1.127 7.870 4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -2.203 10.165 5.558 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -3.074 9.334 6.831 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -0.879 8.569 7.810 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.027 9.448 6.556 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -1.326 11.550 7.313 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -1.869 10.619 8.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 0.086 11.914 9.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.442 10.256 9.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.969 11.159 7.986 1.00 0.00 H new ATOM 1213 N CYS A 77 -1.736 8.874 2.462 1.00 0.00 N ATOM 1214 CA CYS A 77 -1.257 9.781 1.416 1.00 0.00 C ATOM 1215 C CYS A 77 -1.966 9.567 0.065 1.00 0.00 C ATOM 1216 O CYS A 77 -2.236 10.540 -0.634 1.00 0.00 O ATOM 1217 CB CYS A 77 0.263 9.616 1.279 1.00 0.00 C ATOM 1218 SG CYS A 77 1.089 10.161 2.805 1.00 0.00 S ATOM 0 H CYS A 77 -1.157 8.041 2.565 1.00 0.00 H new ATOM 0 HA CYS A 77 -1.497 10.802 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 77 0.507 8.573 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.625 10.198 0.432 1.00 0.00 H new ATOM 0 HG CYS A 77 2.375 10.015 2.679 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.304 8.322 -0.298 1.00 0.00 N ATOM 1225 CA ALA A 78 -2.982 7.989 -1.559 1.00 0.00 C ATOM 1226 C ALA A 78 -4.450 8.472 -1.628 1.00 0.00 C ATOM 1227 O ALA A 78 -4.968 8.726 -2.717 1.00 0.00 O ATOM 1228 CB ALA A 78 -2.889 6.473 -1.778 1.00 0.00 C ATOM 0 H ALA A 78 -2.112 7.507 0.284 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.472 8.525 -2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.388 6.209 -2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.841 6.177 -1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.372 5.955 -0.949 1.00 0.00 H new