USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 275 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 32 GLN : amide:sc= -9.12! C(o=-9.1!,f=-22!) USER MOD Single : A 34 GLN : amide:sc= -11.7! C(o=-12!,f=-17!) USER MOD Single : A 35 LYS NZ :NH3+ 155:sc= 0.313 (180deg=-0.02) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 377 N GLU A 30 11.328 -1.627 8.425 1.00 0.00 N ATOM 378 CA GLU A 30 10.947 -0.277 8.803 1.00 0.00 C ATOM 379 C GLU A 30 10.555 0.530 7.563 1.00 0.00 C ATOM 380 O GLU A 30 9.416 0.980 7.447 1.00 0.00 O ATOM 381 CB GLU A 30 12.073 0.415 9.573 1.00 0.00 C ATOM 382 CG GLU A 30 11.775 0.441 11.074 1.00 0.00 C ATOM 383 CD GLU A 30 13.052 0.682 11.882 1.00 0.00 C ATOM 384 OE1 GLU A 30 14.067 0.035 11.546 1.00 0.00 O ATOM 385 OE2 GLU A 30 12.983 1.508 12.818 1.00 0.00 O ATOM 0 HA GLU A 30 10.082 -0.336 9.464 1.00 0.00 H new ATOM 0 HB2 GLU A 30 13.014 -0.105 9.394 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.197 1.434 9.205 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.050 1.225 11.291 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.323 -0.504 11.375 1.00 0.00 H new ATOM 392 N GLU A 31 11.519 0.687 6.669 1.00 0.00 N ATOM 393 CA GLU A 31 11.289 1.431 5.442 1.00 0.00 C ATOM 394 C GLU A 31 9.861 1.203 4.943 1.00 0.00 C ATOM 395 O GLU A 31 9.147 2.156 4.634 1.00 0.00 O ATOM 396 CB GLU A 31 12.312 1.051 4.370 1.00 0.00 C ATOM 397 CG GLU A 31 12.891 2.298 3.699 1.00 0.00 C ATOM 398 CD GLU A 31 13.324 1.997 2.263 1.00 0.00 C ATOM 399 OE1 GLU A 31 13.514 0.797 1.967 1.00 0.00 O ATOM 400 OE2 GLU A 31 13.455 2.973 1.493 1.00 0.00 O ATOM 0 H GLU A 31 12.462 0.312 6.769 1.00 0.00 H new ATOM 0 HA GLU A 31 11.413 2.493 5.655 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.116 0.469 4.820 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.840 0.416 3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.146 3.094 3.699 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.745 2.660 4.272 1.00 0.00 H new ATOM 407 N GLN A 32 9.486 -0.067 4.880 1.00 0.00 N ATOM 408 CA GLN A 32 8.156 -0.433 4.424 1.00 0.00 C ATOM 409 C GLN A 32 7.092 0.268 5.272 1.00 0.00 C ATOM 410 O GLN A 32 6.184 0.901 4.736 1.00 0.00 O ATOM 411 CB GLN A 32 7.965 -1.951 4.451 1.00 0.00 C ATOM 412 CG GLN A 32 8.956 -2.644 3.514 1.00 0.00 C ATOM 413 CD GLN A 32 8.294 -3.814 2.783 1.00 0.00 C ATOM 414 OE1 GLN A 32 7.108 -3.810 2.499 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.125 -4.812 2.496 1.00 0.00 N ATOM 0 H GLN A 32 10.080 -0.855 5.137 1.00 0.00 H new ATOM 0 HA GLN A 32 8.045 -0.104 3.391 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.101 -2.320 5.468 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.945 -2.198 4.155 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.338 -1.926 2.788 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.811 -3.005 4.086 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.108 -4.750 2.763 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.780 -5.639 2.009 1.00 0.00 H new ATOM 424 N ILE A 33 7.240 0.131 6.582 1.00 0.00 N ATOM 425 CA ILE A 33 6.304 0.743 7.509 1.00 0.00 C ATOM 426 C ILE A 33 6.155 2.228 7.171 1.00 0.00 C ATOM 427 O ILE A 33 5.039 2.733 7.055 1.00 0.00 O ATOM 428 CB ILE A 33 6.733 0.482 8.954 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.629 -1.006 9.296 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.935 1.351 9.928 1.00 0.00 C ATOM 431 CD1 ILE A 33 8.004 -1.591 9.622 1.00 0.00 C ATOM 0 H ILE A 33 7.994 -0.395 7.023 1.00 0.00 H new ATOM 0 HA ILE A 33 5.317 0.292 7.407 1.00 0.00 H new ATOM 0 HB ILE A 33 7.781 0.764 9.056 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.961 -1.141 10.147 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.190 -1.546 8.457 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.259 1.146 10.948 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.103 2.403 9.698 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.873 1.124 9.832 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.902 -2.649 9.861 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.662 -1.476 8.761 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.430 -1.065 10.477 1.00 0.00 H new ATOM 443 N GLN A 34 7.296 2.885 7.021 1.00 0.00 N ATOM 444 CA GLN A 34 7.306 4.302 6.699 1.00 0.00 C ATOM 445 C GLN A 34 6.765 4.529 5.286 1.00 0.00 C ATOM 446 O GLN A 34 5.842 5.318 5.090 1.00 0.00 O ATOM 447 CB GLN A 34 8.711 4.888 6.848 1.00 0.00 C ATOM 448 CG GLN A 34 9.235 4.700 8.273 1.00 0.00 C ATOM 449 CD GLN A 34 9.972 3.366 8.415 1.00 0.00 C ATOM 450 OE1 GLN A 34 10.935 3.084 7.722 1.00 0.00 O ATOM 451 NE2 GLN A 34 9.466 2.566 9.349 1.00 0.00 N ATOM 0 H GLN A 34 8.219 2.462 7.116 1.00 0.00 H new ATOM 0 HA GLN A 34 6.655 4.819 7.404 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.387 4.406 6.142 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.695 5.949 6.600 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.907 5.520 8.528 1.00 0.00 H new ATOM 0 HG3 GLN A 34 8.404 4.737 8.978 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.657 2.866 9.893 1.00 0.00 H new ATOM 0 HE22 GLN A 34 9.887 1.653 9.521 1.00 0.00 H new ATOM 460 N LYS A 35 7.362 3.821 4.337 1.00 0.00 N ATOM 461 CA LYS A 35 6.951 3.936 2.948 1.00 0.00 C ATOM 462 C LYS A 35 5.428 3.824 2.860 1.00 0.00 C ATOM 463 O LYS A 35 4.819 4.321 1.914 1.00 0.00 O ATOM 464 CB LYS A 35 7.693 2.914 2.085 1.00 0.00 C ATOM 465 CG LYS A 35 8.835 3.576 1.311 1.00 0.00 C ATOM 466 CD LYS A 35 10.119 2.751 1.415 1.00 0.00 C ATOM 467 CE LYS A 35 10.218 1.743 0.269 1.00 0.00 C ATOM 468 NZ LYS A 35 11.377 2.055 -0.597 1.00 0.00 N ATOM 0 H LYS A 35 8.126 3.166 4.503 1.00 0.00 H new ATOM 0 HA LYS A 35 7.222 4.914 2.550 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.090 2.119 2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.997 2.449 1.387 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.553 3.686 0.264 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.010 4.579 1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.984 3.414 1.396 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.141 2.225 2.369 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.318 0.735 0.671 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.301 1.762 -0.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.691 1.190 -1.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.101 2.767 -1.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.155 2.427 -0.015 1.00 0.00 H new ATOM 482 N LEU A 36 4.855 3.169 3.860 1.00 0.00 N ATOM 483 CA LEU A 36 3.415 2.986 3.907 1.00 0.00 C ATOM 484 C LEU A 36 2.798 4.059 4.806 1.00 0.00 C ATOM 485 O LEU A 36 1.862 4.748 4.404 1.00 0.00 O ATOM 486 CB LEU A 36 3.070 1.556 4.331 1.00 0.00 C ATOM 487 CG LEU A 36 3.512 0.448 3.373 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.156 -0.932 3.931 1.00 0.00 C ATOM 489 CD2 LEU A 36 2.931 0.668 1.975 1.00 0.00 C ATOM 0 H LEU A 36 5.363 2.759 4.644 1.00 0.00 H new ATOM 0 HA LEU A 36 2.982 3.113 2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.521 1.368 5.305 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.990 1.487 4.461 1.00 0.00 H new ATOM 0 HG LEU A 36 4.597 0.489 3.280 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.481 -1.702 3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.656 -1.077 4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.077 -1.001 4.071 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.261 -0.133 1.314 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.842 0.669 2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.276 1.625 1.584 1.00 0.00 H new ATOM 501 N VAL A 37 3.348 4.168 6.007 1.00 0.00 N ATOM 502 CA VAL A 37 2.864 5.146 6.966 1.00 0.00 C ATOM 503 C VAL A 37 2.866 6.533 6.319 1.00 0.00 C ATOM 504 O VAL A 37 2.009 7.363 6.618 1.00 0.00 O ATOM 505 CB VAL A 37 3.699 5.082 8.246 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.449 6.309 9.125 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.423 3.790 9.016 1.00 0.00 C ATOM 0 H VAL A 37 4.124 3.595 6.337 1.00 0.00 H new ATOM 0 HA VAL A 37 1.836 4.923 7.253 1.00 0.00 H new ATOM 0 HB VAL A 37 4.751 5.083 7.961 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.055 6.239 10.029 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.719 7.211 8.576 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.395 6.353 9.398 1.00 0.00 H new ATOM 0 HG21 VAL A 37 4.029 3.770 9.922 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.368 3.745 9.285 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.675 2.933 8.391 1.00 0.00 H new ATOM 517 N ALA A 38 3.839 6.741 5.445 1.00 0.00 N ATOM 518 CA ALA A 38 3.965 8.013 4.753 1.00 0.00 C ATOM 519 C ALA A 38 2.762 8.206 3.827 1.00 0.00 C ATOM 520 O ALA A 38 2.255 9.318 3.686 1.00 0.00 O ATOM 521 CB ALA A 38 5.295 8.055 3.998 1.00 0.00 C ATOM 0 H ALA A 38 4.548 6.050 5.200 1.00 0.00 H new ATOM 0 HA ALA A 38 3.969 8.838 5.465 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.389 9.009 3.479 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.118 7.943 4.704 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.327 7.243 3.272 1.00 0.00 H new ATOM 527 N MET A 39 2.341 7.106 3.220 1.00 0.00 N ATOM 528 CA MET A 39 1.207 7.140 2.312 1.00 0.00 C ATOM 529 C MET A 39 -0.083 7.486 3.058 1.00 0.00 C ATOM 530 O MET A 39 -1.052 7.942 2.452 1.00 0.00 O ATOM 531 CB MET A 39 1.055 5.778 1.633 1.00 0.00 C ATOM 532 CG MET A 39 2.207 5.518 0.660 1.00 0.00 C ATOM 533 SD MET A 39 1.567 5.234 -0.982 1.00 0.00 S ATOM 534 CE MET A 39 1.798 3.468 -1.102 1.00 0.00 C ATOM 0 H MET A 39 2.765 6.186 3.339 1.00 0.00 H new ATOM 0 HA MET A 39 1.389 7.911 1.563 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.028 4.992 2.388 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.106 5.739 1.098 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.887 6.370 0.652 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.784 4.654 0.989 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.448 3.120 -2.074 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.856 3.231 -0.992 1.00 0.00 H new ATOM 0 HE3 MET A 39 1.231 2.973 -0.314 1.00 0.00 H new ATOM 544 N GLY A 40 -0.055 7.255 4.362 1.00 0.00 N ATOM 545 CA GLY A 40 -1.210 7.536 5.198 1.00 0.00 C ATOM 546 C GLY A 40 -1.751 6.255 5.834 1.00 0.00 C ATOM 547 O GLY A 40 -2.957 6.116 6.032 1.00 0.00 O ATOM 0 H GLY A 40 0.750 6.876 4.861 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.935 8.245 5.978 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.990 8.007 4.600 1.00 0.00 H new ATOM 551 N PHE A 41 -0.832 5.349 6.138 1.00 0.00 N ATOM 552 CA PHE A 41 -1.202 4.084 6.749 1.00 0.00 C ATOM 553 C PHE A 41 -0.728 4.017 8.202 1.00 0.00 C ATOM 554 O PHE A 41 0.145 4.782 8.610 1.00 0.00 O ATOM 555 CB PHE A 41 -0.508 2.981 5.947 1.00 0.00 C ATOM 556 CG PHE A 41 -1.126 2.729 4.570 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.472 2.580 4.446 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.329 2.656 3.470 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.045 2.346 3.168 1.00 0.00 C ATOM 560 CE2 PHE A 41 -0.902 2.423 2.192 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.248 2.273 2.068 1.00 0.00 C ATOM 0 H PHE A 41 0.168 5.466 5.972 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.286 3.971 6.744 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.542 3.245 5.820 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.537 2.055 6.522 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.105 2.640 5.319 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.740 2.775 3.569 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.114 2.226 3.069 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.269 2.365 1.319 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.684 2.096 1.096 1.00 0.00 H new ATOM 571 N ASP A 42 -1.324 3.094 8.943 1.00 0.00 N ATOM 572 CA ASP A 42 -0.974 2.918 10.342 1.00 0.00 C ATOM 573 C ASP A 42 0.078 1.814 10.465 1.00 0.00 C ATOM 574 O ASP A 42 -0.092 0.726 9.917 1.00 0.00 O ATOM 575 CB ASP A 42 -2.194 2.501 11.167 1.00 0.00 C ATOM 576 CG ASP A 42 -2.178 2.967 12.624 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.700 4.099 12.853 1.00 0.00 O ATOM 578 OD2 ASP A 42 -2.646 2.181 13.476 1.00 0.00 O ATOM 0 H ASP A 42 -2.047 2.461 8.601 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.593 3.868 10.716 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.090 2.892 10.686 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.271 1.414 11.150 1.00 0.00 H new ATOM 583 N ARG A 43 1.142 2.132 11.187 1.00 0.00 N ATOM 584 CA ARG A 43 2.222 1.181 11.388 1.00 0.00 C ATOM 585 C ARG A 43 1.660 -0.230 11.567 1.00 0.00 C ATOM 586 O ARG A 43 2.091 -1.164 10.892 1.00 0.00 O ATOM 587 CB ARG A 43 3.059 1.549 12.615 1.00 0.00 C ATOM 588 CG ARG A 43 4.349 0.728 12.666 1.00 0.00 C ATOM 589 CD ARG A 43 5.516 1.572 13.182 1.00 0.00 C ATOM 590 NE ARG A 43 6.723 0.729 13.333 1.00 0.00 N ATOM 591 CZ ARG A 43 7.915 1.189 13.734 1.00 0.00 C ATOM 592 NH1 ARG A 43 8.068 2.487 14.027 1.00 0.00 N ATOM 593 NH2 ARG A 43 8.955 0.351 13.843 1.00 0.00 N ATOM 0 H ARG A 43 1.279 3.035 11.640 1.00 0.00 H new ATOM 0 HA ARG A 43 2.860 1.212 10.505 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.301 2.612 12.589 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.478 1.376 13.521 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.208 -0.138 13.313 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.582 0.348 11.671 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.718 2.390 12.490 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.255 2.022 14.140 1.00 0.00 H new ATOM 0 HE ARG A 43 6.642 -0.265 13.118 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.277 3.125 13.945 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.976 2.837 14.332 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.839 -0.638 13.620 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.863 0.702 14.148 1.00 0.00 H new ATOM 607 N THR A 44 0.706 -0.342 12.479 1.00 0.00 N ATOM 608 CA THR A 44 0.080 -1.624 12.755 1.00 0.00 C ATOM 609 C THR A 44 -0.425 -2.261 11.459 1.00 0.00 C ATOM 610 O THR A 44 -0.052 -3.386 11.129 1.00 0.00 O ATOM 611 CB THR A 44 -1.023 -1.398 13.791 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.316 -1.108 14.993 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.795 -2.679 14.113 1.00 0.00 C ATOM 0 H THR A 44 0.351 0.435 13.037 1.00 0.00 H new ATOM 0 HA THR A 44 0.796 -2.333 13.171 1.00 0.00 H new ATOM 0 HB THR A 44 -1.715 -0.639 13.425 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.956 -0.946 15.718 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.566 -2.463 14.853 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.261 -3.061 13.205 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.109 -3.427 14.511 1.00 0.00 H new ATOM 621 N GLN A 45 -1.265 -1.514 10.758 1.00 0.00 N ATOM 622 CA GLN A 45 -1.825 -1.991 9.505 1.00 0.00 C ATOM 623 C GLN A 45 -0.713 -2.505 8.589 1.00 0.00 C ATOM 624 O GLN A 45 -0.882 -3.516 7.909 1.00 0.00 O ATOM 625 CB GLN A 45 -2.641 -0.895 8.816 1.00 0.00 C ATOM 626 CG GLN A 45 -3.836 -0.479 9.676 1.00 0.00 C ATOM 627 CD GLN A 45 -5.141 -0.573 8.883 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.904 -1.518 9.003 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.355 0.457 8.069 1.00 0.00 N ATOM 0 H GLN A 45 -1.572 -0.581 11.034 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.501 -2.818 9.723 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.006 -0.029 8.626 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.992 -1.252 7.848 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.895 -1.118 10.557 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.695 0.542 10.032 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.675 1.216 8.017 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.199 0.488 7.497 1.00 0.00 H new ATOM 638 N VAL A 46 0.399 -1.785 8.600 1.00 0.00 N ATOM 639 CA VAL A 46 1.539 -2.155 7.778 1.00 0.00 C ATOM 640 C VAL A 46 2.136 -3.463 8.302 1.00 0.00 C ATOM 641 O VAL A 46 2.053 -4.496 7.640 1.00 0.00 O ATOM 642 CB VAL A 46 2.551 -1.008 7.739 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.662 -1.291 6.726 1.00 0.00 C ATOM 644 CG2 VAL A 46 1.860 0.323 7.438 1.00 0.00 C ATOM 0 H VAL A 46 0.535 -0.947 9.165 1.00 0.00 H new ATOM 0 HA VAL A 46 1.227 -2.329 6.748 1.00 0.00 H new ATOM 0 HB VAL A 46 3.009 -0.932 8.725 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.368 -0.460 6.718 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.183 -2.207 7.004 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.228 -1.408 5.733 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.602 1.121 7.416 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.362 0.264 6.470 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.123 0.534 8.213 1.00 0.00 H new ATOM 654 N GLU A 47 2.726 -3.374 9.485 1.00 0.00 N ATOM 655 CA GLU A 47 3.337 -4.538 10.105 1.00 0.00 C ATOM 656 C GLU A 47 2.502 -5.789 9.824 1.00 0.00 C ATOM 657 O GLU A 47 3.021 -6.788 9.328 1.00 0.00 O ATOM 658 CB GLU A 47 3.519 -4.325 11.609 1.00 0.00 C ATOM 659 CG GLU A 47 4.601 -3.281 11.889 1.00 0.00 C ATOM 660 CD GLU A 47 5.465 -3.693 13.082 1.00 0.00 C ATOM 661 OE1 GLU A 47 5.056 -3.370 14.218 1.00 0.00 O ATOM 662 OE2 GLU A 47 6.517 -4.322 12.831 1.00 0.00 O ATOM 0 H GLU A 47 2.794 -2.515 10.030 1.00 0.00 H new ATOM 0 HA GLU A 47 4.326 -4.681 9.670 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.576 -4.004 12.051 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.788 -5.269 12.083 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.229 -3.157 11.007 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.137 -2.315 12.088 1.00 0.00 H new ATOM 669 N VAL A 48 1.223 -5.694 10.155 1.00 0.00 N ATOM 670 CA VAL A 48 0.311 -6.805 9.944 1.00 0.00 C ATOM 671 C VAL A 48 0.423 -7.284 8.496 1.00 0.00 C ATOM 672 O VAL A 48 0.645 -8.468 8.245 1.00 0.00 O ATOM 673 CB VAL A 48 -1.112 -6.396 10.331 1.00 0.00 C ATOM 674 CG1 VAL A 48 -2.131 -7.429 9.845 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.229 -6.178 11.840 1.00 0.00 C ATOM 0 H VAL A 48 0.796 -4.865 10.568 1.00 0.00 H new ATOM 0 HA VAL A 48 0.578 -7.645 10.585 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.334 -5.449 9.838 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.134 -7.114 10.133 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.075 -7.513 8.760 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.911 -8.397 10.296 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.250 -5.888 12.088 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.977 -7.101 12.362 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.543 -5.389 12.148 1.00 0.00 H new ATOM 685 N ALA A 49 0.264 -6.340 7.580 1.00 0.00 N ATOM 686 CA ALA A 49 0.344 -6.651 6.163 1.00 0.00 C ATOM 687 C ALA A 49 1.687 -7.322 5.867 1.00 0.00 C ATOM 688 O ALA A 49 1.728 -8.469 5.425 1.00 0.00 O ATOM 689 CB ALA A 49 0.139 -5.372 5.347 1.00 0.00 C ATOM 0 H ALA A 49 0.080 -5.359 7.792 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.443 -7.349 5.879 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.199 -5.605 4.284 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -0.841 -4.950 5.571 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.913 -4.649 5.604 1.00 0.00 H new ATOM 695 N LEU A 50 2.753 -6.578 6.124 1.00 0.00 N ATOM 696 CA LEU A 50 4.094 -7.086 5.891 1.00 0.00 C ATOM 697 C LEU A 50 4.151 -8.563 6.287 1.00 0.00 C ATOM 698 O LEU A 50 4.857 -9.351 5.660 1.00 0.00 O ATOM 699 CB LEU A 50 5.129 -6.217 6.608 1.00 0.00 C ATOM 700 CG LEU A 50 5.463 -4.882 5.939 1.00 0.00 C ATOM 701 CD1 LEU A 50 6.544 -5.060 4.871 1.00 0.00 C ATOM 702 CD2 LEU A 50 4.204 -4.221 5.375 1.00 0.00 C ATOM 0 H LEU A 50 2.715 -5.627 6.491 1.00 0.00 H new ATOM 0 HA LEU A 50 4.344 -7.029 4.832 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.769 -6.015 7.617 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.050 -6.791 6.708 1.00 0.00 H new ATOM 0 HG LEU A 50 5.866 -4.211 6.698 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.763 -4.096 4.411 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.449 -5.456 5.332 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.191 -5.754 4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.470 -3.274 4.905 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.749 -4.878 4.634 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.495 -4.039 6.183 1.00 0.00 H new ATOM 714 N ALA A 51 3.398 -8.893 7.326 1.00 0.00 N ATOM 715 CA ALA A 51 3.354 -10.261 7.813 1.00 0.00 C ATOM 716 C ALA A 51 2.775 -11.167 6.725 1.00 0.00 C ATOM 717 O ALA A 51 3.410 -12.140 6.320 1.00 0.00 O ATOM 718 CB ALA A 51 2.542 -10.316 9.109 1.00 0.00 C ATOM 0 H ALA A 51 2.814 -8.237 7.844 1.00 0.00 H new ATOM 0 HA ALA A 51 4.358 -10.619 8.041 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.509 -11.342 9.474 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.010 -9.679 9.859 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.528 -9.966 8.918 1.00 0.00 H new ATOM 724 N ALA A 52 1.577 -10.816 6.282 1.00 0.00 N ATOM 725 CA ALA A 52 0.906 -11.585 5.248 1.00 0.00 C ATOM 726 C ALA A 52 1.526 -11.255 3.889 1.00 0.00 C ATOM 727 O ALA A 52 1.161 -11.849 2.875 1.00 0.00 O ATOM 728 CB ALA A 52 -0.596 -11.296 5.290 1.00 0.00 C ATOM 0 H ALA A 52 1.053 -10.009 6.620 1.00 0.00 H new ATOM 0 HA ALA A 52 1.037 -12.654 5.419 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.099 -11.873 4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.993 -11.576 6.266 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.767 -10.233 5.120 1.00 0.00 H new ATOM 734 N ALA A 53 2.452 -10.308 3.911 1.00 0.00 N ATOM 735 CA ALA A 53 3.126 -9.891 2.693 1.00 0.00 C ATOM 736 C ALA A 53 4.418 -10.694 2.530 1.00 0.00 C ATOM 737 O ALA A 53 4.847 -10.966 1.410 1.00 0.00 O ATOM 738 CB ALA A 53 3.379 -8.383 2.740 1.00 0.00 C ATOM 0 H ALA A 53 2.752 -9.817 4.753 1.00 0.00 H new ATOM 0 HA ALA A 53 2.502 -10.090 1.822 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.885 -8.070 1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.428 -7.857 2.827 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.005 -8.146 3.600 1.00 0.00 H new ATOM 744 N ASP A 54 5.003 -11.049 3.665 1.00 0.00 N ATOM 745 CA ASP A 54 6.238 -11.815 3.662 1.00 0.00 C ATOM 746 C ASP A 54 7.417 -10.873 3.411 1.00 0.00 C ATOM 747 O ASP A 54 8.355 -11.223 2.696 1.00 0.00 O ATOM 748 CB ASP A 54 6.230 -12.868 2.552 1.00 0.00 C ATOM 749 CG ASP A 54 6.955 -14.172 2.893 1.00 0.00 C ATOM 750 OD1 ASP A 54 7.501 -14.242 4.015 1.00 0.00 O ATOM 751 OD2 ASP A 54 6.947 -15.070 2.023 1.00 0.00 O ATOM 0 H ASP A 54 4.645 -10.820 4.592 1.00 0.00 H new ATOM 0 HA ASP A 54 6.330 -12.310 4.629 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.195 -13.100 2.300 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.687 -12.438 1.661 1.00 0.00 H new ATOM 756 N ASP A 55 7.331 -9.696 4.014 1.00 0.00 N ATOM 757 CA ASP A 55 8.379 -8.701 3.865 1.00 0.00 C ATOM 758 C ASP A 55 8.287 -8.073 2.472 1.00 0.00 C ATOM 759 O ASP A 55 9.291 -7.625 1.922 1.00 0.00 O ATOM 760 CB ASP A 55 9.765 -9.335 4.007 1.00 0.00 C ATOM 761 CG ASP A 55 10.888 -8.360 4.365 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.573 -7.159 4.510 1.00 0.00 O ATOM 763 OD2 ASP A 55 12.037 -8.838 4.486 1.00 0.00 O ATOM 0 H ASP A 55 6.552 -9.409 4.607 1.00 0.00 H new ATOM 0 HA ASP A 55 8.244 -7.950 4.644 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.717 -10.108 4.774 1.00 0.00 H new ATOM 0 HB3 ASP A 55 10.019 -9.830 3.070 1.00 0.00 H new ATOM 768 N ASP A 56 7.072 -8.062 1.943 1.00 0.00 N ATOM 769 CA ASP A 56 6.835 -7.497 0.626 1.00 0.00 C ATOM 770 C ASP A 56 6.069 -6.180 0.770 1.00 0.00 C ATOM 771 O ASP A 56 5.110 -6.097 1.536 1.00 0.00 O ATOM 772 CB ASP A 56 5.995 -8.441 -0.236 1.00 0.00 C ATOM 773 CG ASP A 56 5.799 -7.992 -1.685 1.00 0.00 C ATOM 774 OD1 ASP A 56 5.468 -6.801 -1.871 1.00 0.00 O ATOM 775 OD2 ASP A 56 5.984 -8.850 -2.575 1.00 0.00 O ATOM 0 H ASP A 56 6.242 -8.435 2.403 1.00 0.00 H new ATOM 0 HA ASP A 56 7.802 -7.338 0.149 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.466 -9.424 -0.237 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.016 -8.557 0.228 1.00 0.00 H new ATOM 780 N LEU A 57 6.521 -5.184 0.023 1.00 0.00 N ATOM 781 CA LEU A 57 5.890 -3.876 0.059 1.00 0.00 C ATOM 782 C LEU A 57 4.753 -3.835 -0.964 1.00 0.00 C ATOM 783 O LEU A 57 3.593 -3.648 -0.600 1.00 0.00 O ATOM 784 CB LEU A 57 6.932 -2.773 -0.137 1.00 0.00 C ATOM 785 CG LEU A 57 6.488 -1.357 0.234 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.317 -1.390 1.218 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.663 -0.535 0.768 1.00 0.00 C ATOM 0 H LEU A 57 7.317 -5.256 -0.611 1.00 0.00 H new ATOM 0 HA LEU A 57 5.446 -3.694 1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.812 -3.023 0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.240 -2.773 -1.183 1.00 0.00 H new ATOM 0 HG LEU A 57 6.135 -0.862 -0.671 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.021 -0.371 1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.475 -1.913 0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.620 -1.910 2.127 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.319 0.467 1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.070 -1.017 1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.438 -0.469 0.004 1.00 0.00 H new ATOM 799 N THR A 58 5.125 -4.013 -2.223 1.00 0.00 N ATOM 800 CA THR A 58 4.150 -3.999 -3.300 1.00 0.00 C ATOM 801 C THR A 58 2.898 -4.781 -2.897 1.00 0.00 C ATOM 802 O THR A 58 1.781 -4.380 -3.220 1.00 0.00 O ATOM 803 CB THR A 58 4.828 -4.545 -4.558 1.00 0.00 C ATOM 804 OG1 THR A 58 5.580 -3.441 -5.055 1.00 0.00 O ATOM 805 CG2 THR A 58 3.829 -4.849 -5.677 1.00 0.00 C ATOM 0 H THR A 58 6.088 -4.168 -2.521 1.00 0.00 H new ATOM 0 HA THR A 58 3.808 -2.986 -3.511 1.00 0.00 H new ATOM 0 HB THR A 58 5.380 -5.451 -4.308 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.053 -3.708 -5.870 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.362 -5.234 -6.546 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.112 -5.594 -5.332 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.300 -3.936 -5.951 1.00 0.00 H new ATOM 813 N VAL A 59 3.127 -5.881 -2.196 1.00 0.00 N ATOM 814 CA VAL A 59 2.031 -6.723 -1.745 1.00 0.00 C ATOM 815 C VAL A 59 1.353 -6.067 -0.540 1.00 0.00 C ATOM 816 O VAL A 59 0.132 -5.920 -0.514 1.00 0.00 O ATOM 817 CB VAL A 59 2.542 -8.134 -1.449 1.00 0.00 C ATOM 818 CG1 VAL A 59 1.402 -9.046 -0.993 1.00 0.00 C ATOM 819 CG2 VAL A 59 3.263 -8.722 -2.663 1.00 0.00 C ATOM 0 H VAL A 59 4.055 -6.209 -1.929 1.00 0.00 H new ATOM 0 HA VAL A 59 1.279 -6.823 -2.527 1.00 0.00 H new ATOM 0 HB VAL A 59 3.262 -8.065 -0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.793 -10.043 -0.789 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.952 -8.641 -0.087 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.648 -9.105 -1.778 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.616 -9.725 -2.426 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.575 -8.770 -3.507 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.112 -8.090 -2.923 1.00 0.00 H new ATOM 829 N ALA A 60 2.175 -5.691 0.429 1.00 0.00 N ATOM 830 CA ALA A 60 1.670 -5.055 1.634 1.00 0.00 C ATOM 831 C ALA A 60 0.652 -3.980 1.249 1.00 0.00 C ATOM 832 O ALA A 60 -0.495 -4.020 1.692 1.00 0.00 O ATOM 833 CB ALA A 60 2.840 -4.488 2.441 1.00 0.00 C ATOM 0 H ALA A 60 3.187 -5.815 0.404 1.00 0.00 H new ATOM 0 HA ALA A 60 1.160 -5.781 2.267 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.461 -4.011 3.345 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.519 -5.296 2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.375 -3.753 1.839 1.00 0.00 H new ATOM 839 N VAL A 61 1.108 -3.045 0.430 1.00 0.00 N ATOM 840 CA VAL A 61 0.251 -1.961 -0.019 1.00 0.00 C ATOM 841 C VAL A 61 -1.149 -2.508 -0.306 1.00 0.00 C ATOM 842 O VAL A 61 -2.135 -2.020 0.244 1.00 0.00 O ATOM 843 CB VAL A 61 0.879 -1.263 -1.227 1.00 0.00 C ATOM 844 CG1 VAL A 61 -0.098 -0.266 -1.854 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.191 -0.577 -0.843 1.00 0.00 C ATOM 0 H VAL A 61 2.060 -3.015 0.065 1.00 0.00 H new ATOM 0 HA VAL A 61 0.151 -1.206 0.761 1.00 0.00 H new ATOM 0 HB VAL A 61 1.105 -2.025 -1.973 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.374 0.216 -2.710 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.994 -0.792 -2.182 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.370 0.489 -1.117 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.616 -0.089 -1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.000 0.167 -0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.893 -1.320 -0.465 1.00 0.00 H new ATOM 855 N GLU A 62 -1.191 -3.514 -1.167 1.00 0.00 N ATOM 856 CA GLU A 62 -2.453 -4.134 -1.534 1.00 0.00 C ATOM 857 C GLU A 62 -3.281 -4.433 -0.282 1.00 0.00 C ATOM 858 O GLU A 62 -4.488 -4.199 -0.261 1.00 0.00 O ATOM 859 CB GLU A 62 -2.223 -5.403 -2.355 1.00 0.00 C ATOM 860 CG GLU A 62 -1.485 -5.087 -3.658 1.00 0.00 C ATOM 861 CD GLU A 62 -2.460 -4.620 -4.741 1.00 0.00 C ATOM 862 OE1 GLU A 62 -3.320 -3.777 -4.405 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.324 -5.117 -5.880 1.00 0.00 O ATOM 0 H GLU A 62 -0.371 -3.916 -1.621 1.00 0.00 H new ATOM 0 HA GLU A 62 -3.011 -3.435 -2.157 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.646 -6.119 -1.770 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.180 -5.873 -2.580 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.738 -4.314 -3.479 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.951 -5.973 -4.002 1.00 0.00 H new ATOM 870 N ILE A 63 -2.598 -4.946 0.731 1.00 0.00 N ATOM 871 CA ILE A 63 -3.255 -5.279 1.984 1.00 0.00 C ATOM 872 C ILE A 63 -3.749 -3.996 2.653 1.00 0.00 C ATOM 873 O ILE A 63 -4.901 -3.916 3.077 1.00 0.00 O ATOM 874 CB ILE A 63 -2.329 -6.117 2.868 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.176 -7.535 2.313 1.00 0.00 C ATOM 876 CG2 ILE A 63 -2.811 -6.119 4.320 1.00 0.00 C ATOM 877 CD1 ILE A 63 -0.889 -8.187 2.824 1.00 0.00 C ATOM 0 H ILE A 63 -1.597 -5.139 0.710 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.132 -5.901 1.801 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.340 -5.659 2.858 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.035 -8.139 2.606 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.165 -7.504 1.224 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.135 -6.722 4.927 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.826 -5.097 4.700 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.815 -6.539 4.369 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.804 -9.194 2.415 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.031 -7.594 2.509 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.915 -8.238 3.912 1.00 0.00 H new ATOM 889 N LEU A 64 -2.853 -3.022 2.727 1.00 0.00 N ATOM 890 CA LEU A 64 -3.184 -1.746 3.338 1.00 0.00 C ATOM 891 C LEU A 64 -4.364 -1.119 2.593 1.00 0.00 C ATOM 892 O LEU A 64 -5.306 -0.629 3.214 1.00 0.00 O ATOM 893 CB LEU A 64 -1.948 -0.846 3.400 1.00 0.00 C ATOM 894 CG LEU A 64 -0.884 -1.238 4.427 1.00 0.00 C ATOM 895 CD1 LEU A 64 -1.080 -0.476 5.739 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.861 -2.753 4.642 1.00 0.00 C ATOM 0 H LEU A 64 -1.899 -3.091 2.374 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.499 -1.889 4.372 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.484 -0.831 2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.274 0.172 3.615 1.00 0.00 H new ATOM 0 HG LEU A 64 0.092 -0.954 4.033 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.310 -0.774 6.451 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -1.007 0.595 5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.063 -0.706 6.150 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.096 -3.005 5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.834 -3.084 5.004 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.636 -3.251 3.699 1.00 0.00 H new ATOM 908 N MET A 65 -4.275 -1.156 1.271 1.00 0.00 N ATOM 909 CA MET A 65 -5.324 -0.597 0.435 1.00 0.00 C ATOM 910 C MET A 65 -6.690 -1.175 0.810 1.00 0.00 C ATOM 911 O MET A 65 -7.664 -0.436 0.948 1.00 0.00 O ATOM 912 CB MET A 65 -5.025 -0.906 -1.033 1.00 0.00 C ATOM 913 CG MET A 65 -3.816 -0.108 -1.526 1.00 0.00 C ATOM 914 SD MET A 65 -4.319 1.541 -1.986 1.00 0.00 S ATOM 915 CE MET A 65 -3.210 1.833 -3.355 1.00 0.00 C ATOM 0 H MET A 65 -3.493 -1.564 0.759 1.00 0.00 H new ATOM 0 HA MET A 65 -5.351 0.481 0.591 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.834 -1.973 -1.152 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.896 -0.668 -1.643 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.058 -0.061 -0.744 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.362 -0.610 -2.380 1.00 0.00 H new ATOM 0 HE1 MET A 65 -3.391 2.827 -3.764 1.00 0.00 H new ATOM 0 HE2 MET A 65 -2.179 1.765 -3.009 1.00 0.00 H new ATOM 0 HE3 MET A 65 -3.383 1.085 -4.129 1.00 0.00 H new