USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=2 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= -7.2! C(o=-7.2!,f=-6.7!) USER MOD Single : A 34 GLN : amide:sc= -0.231 K(o=-0.23,f=-2) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.00168 USER MOD Single : A 45 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.02) 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 11.095 -0.969 8.930 1.00 0.00 N ATOM 378 CA GLU A 30 10.850 0.461 9.020 1.00 0.00 C ATOM 379 C GLU A 30 10.663 1.056 7.623 1.00 0.00 C ATOM 380 O GLU A 30 9.730 1.823 7.391 1.00 0.00 O ATOM 381 CB GLU A 30 11.984 1.165 9.769 1.00 0.00 C ATOM 382 CG GLU A 30 11.515 2.505 10.338 1.00 0.00 C ATOM 383 CD GLU A 30 12.541 3.607 10.065 1.00 0.00 C ATOM 384 OE1 GLU A 30 13.744 3.319 10.248 1.00 0.00 O ATOM 385 OE2 GLU A 30 12.100 4.711 9.680 1.00 0.00 O ATOM 0 HA GLU A 30 9.932 0.618 9.586 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.342 0.527 10.578 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.825 1.326 9.095 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.557 2.777 9.894 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.354 2.411 11.412 1.00 0.00 H new ATOM 392 N GLU A 31 11.566 0.680 6.729 1.00 0.00 N ATOM 393 CA GLU A 31 11.512 1.168 5.361 1.00 0.00 C ATOM 394 C GLU A 31 10.082 1.079 4.822 1.00 0.00 C ATOM 395 O GLU A 31 9.545 2.063 4.315 1.00 0.00 O ATOM 396 CB GLU A 31 12.484 0.397 4.465 1.00 0.00 C ATOM 397 CG GLU A 31 13.731 1.230 4.165 1.00 0.00 C ATOM 398 CD GLU A 31 14.735 1.150 5.316 1.00 0.00 C ATOM 399 OE1 GLU A 31 15.080 0.009 5.690 1.00 0.00 O ATOM 400 OE2 GLU A 31 15.135 2.233 5.796 1.00 0.00 O ATOM 0 H GLU A 31 12.339 0.044 6.925 1.00 0.00 H new ATOM 0 HA GLU A 31 11.817 2.214 5.357 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.773 -0.534 4.952 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.989 0.128 3.532 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.197 0.875 3.246 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.447 2.269 3.997 1.00 0.00 H new ATOM 407 N GLN A 32 9.508 -0.108 4.950 1.00 0.00 N ATOM 408 CA GLN A 32 8.152 -0.337 4.482 1.00 0.00 C ATOM 409 C GLN A 32 7.150 0.398 5.376 1.00 0.00 C ATOM 410 O GLN A 32 6.358 1.206 4.893 1.00 0.00 O ATOM 411 CB GLN A 32 7.838 -1.833 4.423 1.00 0.00 C ATOM 412 CG GLN A 32 8.920 -2.590 3.650 1.00 0.00 C ATOM 413 CD GLN A 32 9.071 -4.019 4.175 1.00 0.00 C ATOM 414 OE1 GLN A 32 9.336 -4.254 5.342 1.00 0.00 O ATOM 415 NE2 GLN A 32 8.887 -4.957 3.251 1.00 0.00 N ATOM 0 H GLN A 32 9.957 -0.921 5.371 1.00 0.00 H new ATOM 0 HA GLN A 32 8.066 0.060 3.470 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.762 -2.232 5.434 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.870 -1.987 3.946 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.666 -2.613 2.590 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.871 -2.064 3.739 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.667 -4.691 2.291 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.965 -5.943 3.502 1.00 0.00 H new ATOM 424 N ILE A 33 7.219 0.092 6.663 1.00 0.00 N ATOM 425 CA ILE A 33 6.329 0.714 7.629 1.00 0.00 C ATOM 426 C ILE A 33 6.197 2.204 7.309 1.00 0.00 C ATOM 427 O ILE A 33 5.091 2.743 7.286 1.00 0.00 O ATOM 428 CB ILE A 33 6.804 0.431 9.055 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.583 -1.037 9.426 1.00 0.00 C ATOM 430 CG2 ILE A 33 6.138 1.380 10.053 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.914 -1.739 9.704 1.00 0.00 C ATOM 0 H ILE A 33 7.877 -0.578 7.060 1.00 0.00 H new ATOM 0 HA ILE A 33 5.330 0.283 7.559 1.00 0.00 H new ATOM 0 HB ILE A 33 7.877 0.617 9.100 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.943 -1.101 10.306 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.062 -1.546 8.615 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.493 1.157 11.059 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.389 2.410 9.799 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.057 1.250 10.013 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.728 -2.781 9.965 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.542 -1.694 8.814 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.421 -1.242 10.531 1.00 0.00 H new ATOM 443 N GLN A 34 7.341 2.829 7.070 1.00 0.00 N ATOM 444 CA GLN A 34 7.367 4.247 6.752 1.00 0.00 C ATOM 445 C GLN A 34 6.784 4.489 5.359 1.00 0.00 C ATOM 446 O GLN A 34 5.860 5.286 5.199 1.00 0.00 O ATOM 447 CB GLN A 34 8.787 4.806 6.858 1.00 0.00 C ATOM 448 CG GLN A 34 9.290 4.757 8.302 1.00 0.00 C ATOM 449 CD GLN A 34 8.602 5.823 9.158 1.00 0.00 C ATOM 450 OE1 GLN A 34 7.808 6.618 8.685 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.951 5.793 10.441 1.00 0.00 N ATOM 0 H GLN A 34 8.256 2.380 7.090 1.00 0.00 H new ATOM 0 HA GLN A 34 6.749 4.775 7.479 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.456 4.232 6.217 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.804 5.835 6.498 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.102 3.770 8.723 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.369 4.911 8.321 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.623 5.100 10.771 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.547 6.463 11.095 1.00 0.00 H new ATOM 460 N LYS A 35 7.348 3.788 4.386 1.00 0.00 N ATOM 461 CA LYS A 35 6.896 3.918 3.012 1.00 0.00 C ATOM 462 C LYS A 35 5.367 3.871 2.976 1.00 0.00 C ATOM 463 O LYS A 35 4.747 4.415 2.063 1.00 0.00 O ATOM 464 CB LYS A 35 7.564 2.864 2.126 1.00 0.00 C ATOM 465 CG LYS A 35 8.648 3.493 1.249 1.00 0.00 C ATOM 466 CD LYS A 35 9.662 2.443 0.791 1.00 0.00 C ATOM 467 CE LYS A 35 9.425 2.051 -0.669 1.00 0.00 C ATOM 468 NZ LYS A 35 10.705 1.708 -1.328 1.00 0.00 N ATOM 0 H LYS A 35 8.114 3.128 4.523 1.00 0.00 H new ATOM 0 HA LYS A 35 7.196 4.883 2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.002 2.085 2.749 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.814 2.385 1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.189 3.964 0.380 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.159 4.279 1.805 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.673 2.834 0.907 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.587 1.560 1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.745 1.201 -0.718 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.945 2.874 -1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.526 1.444 -2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.342 2.530 -1.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.148 0.909 -0.832 1.00 0.00 H new ATOM 482 N LEU A 36 4.803 3.215 3.979 1.00 0.00 N ATOM 483 CA LEU A 36 3.359 3.090 4.074 1.00 0.00 C ATOM 484 C LEU A 36 2.818 4.172 5.011 1.00 0.00 C ATOM 485 O LEU A 36 1.909 4.916 4.646 1.00 0.00 O ATOM 486 CB LEU A 36 2.970 1.668 4.487 1.00 0.00 C ATOM 487 CG LEU A 36 3.238 0.573 3.453 1.00 0.00 C ATOM 488 CD1 LEU A 36 2.706 -0.778 3.935 1.00 0.00 C ATOM 489 CD2 LEU A 36 2.670 0.958 2.085 1.00 0.00 C ATOM 0 H LEU A 36 5.320 2.764 4.734 1.00 0.00 H new ATOM 0 HA LEU A 36 2.898 3.252 3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.508 1.416 5.401 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.907 1.659 4.729 1.00 0.00 H new ATOM 0 HG LEU A 36 4.317 0.471 3.336 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.909 -1.539 3.182 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.198 -1.051 4.868 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.631 -0.708 4.099 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.875 0.162 1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.593 1.105 2.166 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.137 1.882 1.744 1.00 0.00 H new ATOM 501 N VAL A 37 3.399 4.224 6.201 1.00 0.00 N ATOM 502 CA VAL A 37 2.986 5.202 7.192 1.00 0.00 C ATOM 503 C VAL A 37 3.014 6.598 6.568 1.00 0.00 C ATOM 504 O VAL A 37 2.276 7.487 6.991 1.00 0.00 O ATOM 505 CB VAL A 37 3.866 5.087 8.439 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.646 6.275 9.377 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.620 3.762 9.163 1.00 0.00 C ATOM 0 H VAL A 37 4.152 3.605 6.501 1.00 0.00 H new ATOM 0 HA VAL A 37 1.962 5.010 7.514 1.00 0.00 H new ATOM 0 HB VAL A 37 4.907 5.104 8.117 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.283 6.168 10.255 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.896 7.200 8.857 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.602 6.304 9.688 1.00 0.00 H new ATOM 0 HG21 VAL A 37 4.258 3.706 10.045 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.575 3.702 9.466 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.852 2.933 8.494 1.00 0.00 H new ATOM 517 N ALA A 38 3.874 6.749 5.571 1.00 0.00 N ATOM 518 CA ALA A 38 4.008 8.022 4.884 1.00 0.00 C ATOM 519 C ALA A 38 2.832 8.203 3.922 1.00 0.00 C ATOM 520 O ALA A 38 2.398 9.327 3.671 1.00 0.00 O ATOM 521 CB ALA A 38 5.360 8.077 4.169 1.00 0.00 C ATOM 0 H ALA A 38 4.485 6.010 5.223 1.00 0.00 H new ATOM 0 HA ALA A 38 3.982 8.847 5.596 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.460 9.032 3.654 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.162 7.973 4.899 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.422 7.265 3.444 1.00 0.00 H new ATOM 527 N MET A 39 2.350 7.081 3.409 1.00 0.00 N ATOM 528 CA MET A 39 1.233 7.102 2.480 1.00 0.00 C ATOM 529 C MET A 39 -0.070 7.462 3.197 1.00 0.00 C ATOM 530 O MET A 39 -0.987 8.010 2.587 1.00 0.00 O ATOM 531 CB MET A 39 1.091 5.729 1.821 1.00 0.00 C ATOM 532 CG MET A 39 2.276 5.439 0.897 1.00 0.00 C ATOM 533 SD MET A 39 1.730 5.402 -0.802 1.00 0.00 S ATOM 534 CE MET A 39 2.753 4.079 -1.427 1.00 0.00 C ATOM 0 H MET A 39 2.713 6.151 3.619 1.00 0.00 H new ATOM 0 HA MET A 39 1.430 7.860 1.722 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.027 4.958 2.589 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.163 5.689 1.251 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.043 6.203 1.025 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.730 4.484 1.163 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.539 3.922 -2.484 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.804 4.343 -1.305 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.542 3.164 -0.874 1.00 0.00 H new ATOM 544 N GLY A 40 -0.109 7.139 4.481 1.00 0.00 N ATOM 545 CA GLY A 40 -1.285 7.422 5.288 1.00 0.00 C ATOM 546 C GLY A 40 -1.833 6.143 5.924 1.00 0.00 C ATOM 547 O GLY A 40 -3.047 5.962 6.016 1.00 0.00 O ATOM 0 H GLY A 40 0.654 6.684 4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.031 8.140 6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.054 7.883 4.668 1.00 0.00 H new ATOM 551 N PHE A 41 -0.913 5.288 6.346 1.00 0.00 N ATOM 552 CA PHE A 41 -1.290 4.031 6.970 1.00 0.00 C ATOM 553 C PHE A 41 -0.751 3.946 8.400 1.00 0.00 C ATOM 554 O PHE A 41 0.208 4.633 8.747 1.00 0.00 O ATOM 555 CB PHE A 41 -0.665 2.912 6.135 1.00 0.00 C ATOM 556 CG PHE A 41 -1.369 2.666 4.798 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.726 2.589 4.748 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.637 2.524 3.661 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.379 2.361 3.508 1.00 0.00 C ATOM 560 CE2 PHE A 41 -1.290 2.296 2.421 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.647 2.219 2.371 1.00 0.00 C ATOM 0 H PHE A 41 0.092 5.441 6.268 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.376 3.948 7.014 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.380 3.155 5.944 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.677 1.989 6.715 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.307 2.701 5.652 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.441 2.585 3.701 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.457 2.300 3.468 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.709 2.184 1.517 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.143 2.045 1.428 1.00 0.00 H new ATOM 571 N ASP A 42 -1.391 3.096 9.190 1.00 0.00 N ATOM 572 CA ASP A 42 -0.988 2.912 10.573 1.00 0.00 C ATOM 573 C ASP A 42 0.097 1.836 10.645 1.00 0.00 C ATOM 574 O ASP A 42 -0.040 0.770 10.047 1.00 0.00 O ATOM 575 CB ASP A 42 -2.167 2.453 11.434 1.00 0.00 C ATOM 576 CG ASP A 42 -2.104 2.885 12.900 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.515 2.119 13.693 1.00 0.00 O ATOM 578 OD2 ASP A 42 -2.647 3.972 13.195 1.00 0.00 O ATOM 0 H ASP A 42 -2.186 2.527 8.898 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.619 3.867 10.946 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.088 2.838 10.997 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.225 1.365 11.394 1.00 0.00 H new ATOM 583 N ARG A 43 1.152 2.153 11.382 1.00 0.00 N ATOM 584 CA ARG A 43 2.260 1.226 11.540 1.00 0.00 C ATOM 585 C ARG A 43 1.740 -0.207 11.663 1.00 0.00 C ATOM 586 O ARG A 43 2.198 -1.101 10.953 1.00 0.00 O ATOM 587 CB ARG A 43 3.091 1.568 12.778 1.00 0.00 C ATOM 588 CG ARG A 43 4.350 0.701 12.849 1.00 0.00 C ATOM 589 CD ARG A 43 5.499 1.457 13.521 1.00 0.00 C ATOM 590 NE ARG A 43 6.776 0.745 13.291 1.00 0.00 N ATOM 591 CZ ARG A 43 7.973 1.204 13.681 1.00 0.00 C ATOM 592 NH1 ARG A 43 8.064 2.377 14.322 1.00 0.00 N ATOM 593 NH2 ARG A 43 9.079 0.490 13.429 1.00 0.00 N ATOM 0 H ARG A 43 1.263 3.038 11.876 1.00 0.00 H new ATOM 0 HA ARG A 43 2.893 1.311 10.656 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.371 2.621 12.753 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.491 1.419 13.676 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.136 -0.212 13.405 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.646 0.400 11.844 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.561 2.470 13.123 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.310 1.546 14.591 1.00 0.00 H new ATOM 0 HE ARG A 43 6.743 -0.151 12.805 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.222 2.920 14.513 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.975 2.727 14.619 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.009 -0.403 12.940 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.990 0.839 13.726 1.00 0.00 H new ATOM 607 N THR A 44 0.790 -0.382 12.569 1.00 0.00 N ATOM 608 CA THR A 44 0.203 -1.692 12.795 1.00 0.00 C ATOM 609 C THR A 44 -0.319 -2.276 11.480 1.00 0.00 C ATOM 610 O THR A 44 0.008 -3.407 11.126 1.00 0.00 O ATOM 611 CB THR A 44 -0.879 -1.548 13.867 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.197 -0.958 14.971 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.357 -2.899 14.403 1.00 0.00 C ATOM 0 H THR A 44 0.412 0.362 13.156 1.00 0.00 H new ATOM 0 HA THR A 44 0.947 -2.401 13.158 1.00 0.00 H new ATOM 0 HB THR A 44 -1.727 -1.001 13.455 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.825 -0.827 15.712 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.124 -2.739 15.161 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.772 -3.489 13.585 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.516 -3.433 14.845 1.00 0.00 H new ATOM 621 N GLN A 45 -1.123 -1.477 10.793 1.00 0.00 N ATOM 622 CA GLN A 45 -1.693 -1.901 9.525 1.00 0.00 C ATOM 623 C GLN A 45 -0.598 -2.443 8.605 1.00 0.00 C ATOM 624 O GLN A 45 -0.782 -3.469 7.952 1.00 0.00 O ATOM 625 CB GLN A 45 -2.454 -0.754 8.856 1.00 0.00 C ATOM 626 CG GLN A 45 -3.666 -0.338 9.692 1.00 0.00 C ATOM 627 CD GLN A 45 -4.954 -0.425 8.871 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.938 -1.023 9.274 1.00 0.00 O ATOM 629 NE2 GLN A 45 -4.892 0.203 7.700 1.00 0.00 N ATOM 0 H GLN A 45 -1.393 -0.539 11.090 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.406 -2.702 9.719 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.789 0.100 8.723 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.781 -1.061 7.863 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.745 -0.981 10.569 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.530 0.681 10.055 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.036 0.685 7.424 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.700 0.203 7.078 1.00 0.00 H new ATOM 638 N VAL A 46 0.518 -1.730 8.582 1.00 0.00 N ATOM 639 CA VAL A 46 1.643 -2.127 7.753 1.00 0.00 C ATOM 640 C VAL A 46 2.193 -3.465 8.252 1.00 0.00 C ATOM 641 O VAL A 46 2.075 -4.481 7.570 1.00 0.00 O ATOM 642 CB VAL A 46 2.697 -1.017 7.735 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.750 -1.279 6.656 1.00 0.00 C ATOM 644 CG2 VAL A 46 2.046 0.354 7.545 1.00 0.00 C ATOM 0 H VAL A 46 0.667 -0.879 9.124 1.00 0.00 H new ATOM 0 HA VAL A 46 1.324 -2.272 6.721 1.00 0.00 H new ATOM 0 HB VAL A 46 3.201 -1.017 8.702 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.487 -0.476 6.664 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.246 -2.229 6.855 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.268 -1.319 5.679 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.817 1.125 7.536 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.504 0.372 6.599 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.353 0.544 8.364 1.00 0.00 H new ATOM 654 N GLU A 47 2.780 -3.421 9.439 1.00 0.00 N ATOM 655 CA GLU A 47 3.348 -4.617 10.038 1.00 0.00 C ATOM 656 C GLU A 47 2.457 -5.828 9.752 1.00 0.00 C ATOM 657 O GLU A 47 2.922 -6.834 9.219 1.00 0.00 O ATOM 658 CB GLU A 47 3.555 -4.432 11.542 1.00 0.00 C ATOM 659 CG GLU A 47 4.661 -3.412 11.821 1.00 0.00 C ATOM 660 CD GLU A 47 5.463 -3.800 13.066 1.00 0.00 C ATOM 661 OE1 GLU A 47 4.905 -3.637 14.173 1.00 0.00 O ATOM 662 OE2 GLU A 47 6.614 -4.249 12.882 1.00 0.00 O ATOM 0 H GLU A 47 2.875 -2.576 10.002 1.00 0.00 H new ATOM 0 HA GLU A 47 4.325 -4.795 9.590 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.625 -4.100 12.003 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.813 -5.388 11.998 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.327 -3.348 10.960 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.223 -2.424 11.960 1.00 0.00 H new ATOM 669 N VAL A 48 1.191 -5.690 10.119 1.00 0.00 N ATOM 670 CA VAL A 48 0.230 -6.760 9.909 1.00 0.00 C ATOM 671 C VAL A 48 0.312 -7.235 8.457 1.00 0.00 C ATOM 672 O VAL A 48 0.372 -8.435 8.195 1.00 0.00 O ATOM 673 CB VAL A 48 -1.171 -6.291 10.307 1.00 0.00 C ATOM 674 CG1 VAL A 48 -2.229 -7.317 9.897 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.245 -5.996 11.806 1.00 0.00 C ATOM 0 H VAL A 48 0.809 -4.854 10.560 1.00 0.00 H new ATOM 0 HA VAL A 48 0.464 -7.614 10.544 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.379 -5.364 9.773 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.216 -6.960 10.191 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.201 -7.456 8.816 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.025 -8.267 10.391 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.251 -5.665 12.062 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.007 -6.900 12.367 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.530 -5.213 12.059 1.00 0.00 H new ATOM 685 N ALA A 49 0.311 -6.268 7.551 1.00 0.00 N ATOM 686 CA ALA A 49 0.384 -6.572 6.132 1.00 0.00 C ATOM 687 C ALA A 49 1.717 -7.259 5.829 1.00 0.00 C ATOM 688 O ALA A 49 1.743 -8.418 5.421 1.00 0.00 O ATOM 689 CB ALA A 49 0.193 -5.287 5.323 1.00 0.00 C ATOM 0 H ALA A 49 0.261 -5.274 7.772 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.413 -7.259 5.846 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.248 -5.516 4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -0.781 -4.855 5.552 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.976 -4.574 5.582 1.00 0.00 H new ATOM 695 N LEU A 50 2.792 -6.513 6.043 1.00 0.00 N ATOM 696 CA LEU A 50 4.125 -7.036 5.798 1.00 0.00 C ATOM 697 C LEU A 50 4.184 -8.499 6.241 1.00 0.00 C ATOM 698 O LEU A 50 4.813 -9.326 5.583 1.00 0.00 O ATOM 699 CB LEU A 50 5.179 -6.149 6.464 1.00 0.00 C ATOM 700 CG LEU A 50 5.488 -4.828 5.756 1.00 0.00 C ATOM 701 CD1 LEU A 50 6.454 -5.045 4.590 1.00 0.00 C ATOM 702 CD2 LEU A 50 4.201 -4.129 5.313 1.00 0.00 C ATOM 0 H LEU A 50 2.766 -5.552 6.383 1.00 0.00 H new ATOM 0 HA LEU A 50 4.352 -7.016 4.732 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.849 -5.926 7.479 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.104 -6.719 6.548 1.00 0.00 H new ATOM 0 HG LEU A 50 5.984 -4.167 6.466 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.657 -4.091 4.104 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.387 -5.468 4.964 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.007 -5.731 3.870 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.449 -3.193 4.813 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.655 -4.774 4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.581 -3.921 6.185 1.00 0.00 H new ATOM 714 N ALA A 51 3.520 -8.774 7.355 1.00 0.00 N ATOM 715 CA ALA A 51 3.490 -10.123 7.894 1.00 0.00 C ATOM 716 C ALA A 51 2.891 -11.070 6.852 1.00 0.00 C ATOM 717 O ALA A 51 3.505 -12.074 6.494 1.00 0.00 O ATOM 718 CB ALA A 51 2.705 -10.130 9.208 1.00 0.00 C ATOM 0 H ALA A 51 2.999 -8.086 7.898 1.00 0.00 H new ATOM 0 HA ALA A 51 4.499 -10.471 8.115 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.682 -11.142 9.613 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.187 -9.464 9.923 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.686 -9.789 9.025 1.00 0.00 H new ATOM 724 N ALA A 52 1.698 -10.718 6.395 1.00 0.00 N ATOM 725 CA ALA A 52 1.010 -11.524 5.401 1.00 0.00 C ATOM 726 C ALA A 52 1.597 -11.233 4.019 1.00 0.00 C ATOM 727 O ALA A 52 1.191 -11.839 3.028 1.00 0.00 O ATOM 728 CB ALA A 52 -0.493 -11.242 5.467 1.00 0.00 C ATOM 0 H ALA A 52 1.191 -9.886 6.695 1.00 0.00 H new ATOM 0 HA ALA A 52 1.152 -12.586 5.602 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.010 -11.846 4.721 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.867 -11.492 6.460 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.674 -10.186 5.267 1.00 0.00 H new ATOM 734 N ALA A 53 2.544 -10.307 3.996 1.00 0.00 N ATOM 735 CA ALA A 53 3.191 -9.929 2.751 1.00 0.00 C ATOM 736 C ALA A 53 4.525 -10.670 2.629 1.00 0.00 C ATOM 737 O ALA A 53 5.021 -10.883 1.525 1.00 0.00 O ATOM 738 CB ALA A 53 3.362 -8.409 2.706 1.00 0.00 C ATOM 0 H ALA A 53 2.879 -9.807 4.820 1.00 0.00 H new ATOM 0 HA ALA A 53 2.577 -10.214 1.897 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.847 -8.125 1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.384 -7.931 2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.976 -8.087 3.547 1.00 0.00 H new ATOM 744 N ASP A 54 5.066 -11.041 3.780 1.00 0.00 N ATOM 745 CA ASP A 54 6.332 -11.753 3.816 1.00 0.00 C ATOM 746 C ASP A 54 7.460 -10.801 3.413 1.00 0.00 C ATOM 747 O ASP A 54 8.325 -11.160 2.616 1.00 0.00 O ATOM 748 CB ASP A 54 6.332 -12.927 2.835 1.00 0.00 C ATOM 749 CG ASP A 54 7.110 -14.159 3.301 1.00 0.00 C ATOM 750 OD1 ASP A 54 8.347 -14.033 3.430 1.00 0.00 O ATOM 751 OD2 ASP A 54 6.451 -15.199 3.517 1.00 0.00 O ATOM 0 H ASP A 54 4.651 -10.862 4.694 1.00 0.00 H new ATOM 0 HA ASP A 54 6.478 -12.129 4.829 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.300 -13.219 2.642 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.750 -12.589 1.887 1.00 0.00 H new ATOM 756 N ASP A 55 7.413 -9.605 3.983 1.00 0.00 N ATOM 757 CA ASP A 55 8.420 -8.599 3.693 1.00 0.00 C ATOM 758 C ASP A 55 8.240 -8.101 2.257 1.00 0.00 C ATOM 759 O ASP A 55 9.209 -7.724 1.601 1.00 0.00 O ATOM 760 CB ASP A 55 9.831 -9.179 3.818 1.00 0.00 C ATOM 761 CG ASP A 55 10.949 -8.141 3.934 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.965 -7.436 4.966 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.762 -8.075 2.987 1.00 0.00 O ATOM 0 H ASP A 55 6.694 -9.311 4.644 1.00 0.00 H new ATOM 0 HA ASP A 55 8.299 -7.786 4.409 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.865 -9.827 4.694 1.00 0.00 H new ATOM 0 HB3 ASP A 55 10.028 -9.807 2.949 1.00 0.00 H new ATOM 768 N ASP A 56 6.992 -8.118 1.812 1.00 0.00 N ATOM 769 CA ASP A 56 6.672 -7.673 0.466 1.00 0.00 C ATOM 770 C ASP A 56 5.798 -6.419 0.543 1.00 0.00 C ATOM 771 O ASP A 56 4.660 -6.478 1.005 1.00 0.00 O ATOM 772 CB ASP A 56 5.893 -8.745 -0.298 1.00 0.00 C ATOM 773 CG ASP A 56 5.829 -8.542 -1.813 1.00 0.00 C ATOM 774 OD1 ASP A 56 5.655 -7.374 -2.222 1.00 0.00 O ATOM 775 OD2 ASP A 56 5.956 -9.560 -2.528 1.00 0.00 O ATOM 0 H ASP A 56 6.191 -8.433 2.359 1.00 0.00 H new ATOM 0 HA ASP A 56 7.608 -7.469 -0.053 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.346 -9.715 -0.096 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.876 -8.781 0.092 1.00 0.00 H new ATOM 780 N LEU A 57 6.365 -5.313 0.082 1.00 0.00 N ATOM 781 CA LEU A 57 5.652 -4.047 0.092 1.00 0.00 C ATOM 782 C LEU A 57 4.534 -4.088 -0.952 1.00 0.00 C ATOM 783 O LEU A 57 3.357 -3.978 -0.611 1.00 0.00 O ATOM 784 CB LEU A 57 6.626 -2.882 -0.095 1.00 0.00 C ATOM 785 CG LEU A 57 6.638 -1.833 1.018 1.00 0.00 C ATOM 786 CD1 LEU A 57 7.801 -0.855 0.838 1.00 0.00 C ATOM 787 CD2 LEU A 57 5.292 -1.111 1.106 1.00 0.00 C ATOM 0 H LEU A 57 7.309 -5.268 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 57 5.179 -3.884 1.060 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.632 -3.288 -0.195 1.00 0.00 H new ATOM 0 HB3 LEU A 57 6.389 -2.383 -1.035 1.00 0.00 H new ATOM 0 HG LEU A 57 6.792 -2.346 1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 57 7.786 -0.120 1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 57 8.744 -1.402 0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 57 7.703 -0.346 -0.121 1.00 0.00 H new ATOM 0 HD21 LEU A 57 5.328 -0.371 1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 57 5.084 -0.613 0.159 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.504 -1.834 1.317 1.00 0.00 H new ATOM 799 N THR A 58 4.942 -4.245 -2.203 1.00 0.00 N ATOM 800 CA THR A 58 3.989 -4.302 -3.299 1.00 0.00 C ATOM 801 C THR A 58 2.730 -5.059 -2.873 1.00 0.00 C ATOM 802 O THR A 58 1.617 -4.662 -3.214 1.00 0.00 O ATOM 803 CB THR A 58 4.694 -4.924 -4.506 1.00 0.00 C ATOM 804 OG1 THR A 58 5.546 -3.887 -4.983 1.00 0.00 O ATOM 805 CG2 THR A 58 3.737 -5.187 -5.671 1.00 0.00 C ATOM 0 H THR A 58 5.919 -4.334 -2.482 1.00 0.00 H new ATOM 0 HA THR A 58 3.650 -3.305 -3.581 1.00 0.00 H new ATOM 0 HB THR A 58 5.168 -5.859 -4.208 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.043 -4.206 -5.765 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.288 -5.629 -6.502 1.00 0.00 H new ATOM 0 HG22 THR A 58 2.953 -5.873 -5.350 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.288 -4.247 -5.992 1.00 0.00 H new ATOM 813 N VAL A 59 2.948 -6.136 -2.133 1.00 0.00 N ATOM 814 CA VAL A 59 1.845 -6.953 -1.656 1.00 0.00 C ATOM 815 C VAL A 59 1.187 -6.265 -0.459 1.00 0.00 C ATOM 816 O VAL A 59 -0.037 -6.150 -0.400 1.00 0.00 O ATOM 817 CB VAL A 59 2.339 -8.365 -1.337 1.00 0.00 C ATOM 818 CG1 VAL A 59 1.182 -9.265 -0.898 1.00 0.00 C ATOM 819 CG2 VAL A 59 3.081 -8.970 -2.531 1.00 0.00 C ATOM 0 H VAL A 59 3.873 -6.462 -1.852 1.00 0.00 H new ATOM 0 HA VAL A 59 1.084 -7.057 -2.430 1.00 0.00 H new ATOM 0 HB VAL A 59 3.042 -8.294 -0.507 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.561 -10.263 -0.677 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.715 -8.848 -0.005 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.444 -9.326 -1.698 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.421 -9.974 -2.277 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.410 -9.020 -3.389 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.941 -8.347 -2.779 1.00 0.00 H new ATOM 829 N ALA A 60 2.027 -5.826 0.466 1.00 0.00 N ATOM 830 CA ALA A 60 1.542 -5.152 1.659 1.00 0.00 C ATOM 831 C ALA A 60 0.571 -4.042 1.253 1.00 0.00 C ATOM 832 O ALA A 60 -0.575 -4.021 1.699 1.00 0.00 O ATOM 833 CB ALA A 60 2.730 -4.622 2.464 1.00 0.00 C ATOM 0 H ALA A 60 3.041 -5.924 0.414 1.00 0.00 H new ATOM 0 HA ALA A 60 0.999 -5.847 2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.367 -4.116 3.359 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.374 -5.453 2.753 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.297 -3.918 1.855 1.00 0.00 H new ATOM 839 N VAL A 61 1.064 -3.146 0.410 1.00 0.00 N ATOM 840 CA VAL A 61 0.254 -2.036 -0.061 1.00 0.00 C ATOM 841 C VAL A 61 -1.145 -2.545 -0.415 1.00 0.00 C ATOM 842 O VAL A 61 -2.144 -2.003 0.054 1.00 0.00 O ATOM 843 CB VAL A 61 0.951 -1.339 -1.232 1.00 0.00 C ATOM 844 CG1 VAL A 61 0.075 -0.225 -1.806 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.320 -0.800 -0.812 1.00 0.00 C ATOM 0 H VAL A 61 2.015 -3.167 0.041 1.00 0.00 H new ATOM 0 HA VAL A 61 0.139 -1.288 0.723 1.00 0.00 H new ATOM 0 HB VAL A 61 1.109 -2.078 -2.017 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.593 0.254 -2.637 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.865 -0.648 -2.160 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.129 0.514 -1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.794 -0.310 -1.662 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.195 -0.082 -0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.947 -1.624 -0.473 1.00 0.00 H new ATOM 855 N GLU A 62 -1.171 -3.581 -1.240 1.00 0.00 N ATOM 856 CA GLU A 62 -2.431 -4.170 -1.663 1.00 0.00 C ATOM 857 C GLU A 62 -3.322 -4.444 -0.449 1.00 0.00 C ATOM 858 O GLU A 62 -4.533 -4.241 -0.506 1.00 0.00 O ATOM 859 CB GLU A 62 -2.195 -5.448 -2.470 1.00 0.00 C ATOM 860 CG GLU A 62 -1.399 -5.153 -3.743 1.00 0.00 C ATOM 861 CD GLU A 62 -2.280 -4.482 -4.798 1.00 0.00 C ATOM 862 OE1 GLU A 62 -2.955 -5.232 -5.535 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.258 -3.233 -4.845 1.00 0.00 O ATOM 0 H GLU A 62 -0.340 -4.028 -1.627 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.943 -3.459 -2.312 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.657 -6.173 -1.860 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.152 -5.899 -2.732 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.554 -4.507 -3.506 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.989 -6.080 -4.143 1.00 0.00 H new ATOM 870 N ILE A 63 -2.687 -4.902 0.619 1.00 0.00 N ATOM 871 CA ILE A 63 -3.407 -5.207 1.844 1.00 0.00 C ATOM 872 C ILE A 63 -3.901 -3.905 2.477 1.00 0.00 C ATOM 873 O ILE A 63 -5.077 -3.783 2.816 1.00 0.00 O ATOM 874 CB ILE A 63 -2.540 -6.054 2.778 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.291 -7.443 2.186 1.00 0.00 C ATOM 876 CG2 ILE A 63 -3.155 -6.130 4.178 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.095 -8.119 2.858 1.00 0.00 C ATOM 0 H ILE A 63 -1.682 -5.069 0.662 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.288 -5.812 1.628 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.570 -5.568 2.878 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.180 -8.061 2.312 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.111 -7.358 1.114 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.519 -6.738 4.822 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.239 -5.126 4.594 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.146 -6.581 4.116 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.940 -9.104 2.419 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.203 -7.511 2.709 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.289 -8.224 3.925 1.00 0.00 H new ATOM 889 N LEU A 64 -2.979 -2.964 2.617 1.00 0.00 N ATOM 890 CA LEU A 64 -3.306 -1.676 3.203 1.00 0.00 C ATOM 891 C LEU A 64 -4.431 -1.024 2.396 1.00 0.00 C ATOM 892 O LEU A 64 -5.356 -0.449 2.966 1.00 0.00 O ATOM 893 CB LEU A 64 -2.052 -0.807 3.323 1.00 0.00 C ATOM 894 CG LEU A 64 -1.028 -1.249 4.371 1.00 0.00 C ATOM 895 CD1 LEU A 64 -1.191 -0.453 5.667 1.00 0.00 C ATOM 896 CD2 LEU A 64 -1.106 -2.758 4.611 1.00 0.00 C ATOM 0 H LEU A 64 -2.005 -3.068 2.334 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.675 -1.804 4.221 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.559 -0.779 2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.361 0.213 3.553 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.031 -1.035 3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.451 -0.787 6.395 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -1.046 0.608 5.463 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.192 -0.612 6.068 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.368 -3.046 5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -2.103 -3.019 4.965 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.902 -3.286 3.679 1.00 0.00 H new ATOM 908 N MET A 65 -4.313 -1.136 1.081 1.00 0.00 N ATOM 909 CA MET A 65 -5.308 -0.564 0.189 1.00 0.00 C ATOM 910 C MET A 65 -6.614 -1.360 0.244 1.00 0.00 C ATOM 911 O MET A 65 -7.653 -0.886 -0.214 1.00 0.00 O ATOM 912 CB MET A 65 -4.770 -0.564 -1.243 1.00 0.00 C ATOM 913 CG MET A 65 -3.619 0.434 -1.396 1.00 0.00 C ATOM 914 SD MET A 65 -4.114 1.777 -2.462 1.00 0.00 S ATOM 915 CE MET A 65 -2.571 2.090 -3.303 1.00 0.00 C ATOM 0 H MET A 65 -3.544 -1.614 0.612 1.00 0.00 H new ATOM 0 HA MET A 65 -5.512 0.458 0.509 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.426 -1.564 -1.506 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.571 -0.310 -1.937 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.330 0.822 -0.419 1.00 0.00 H new ATOM 0 HG3 MET A 65 -2.745 -0.067 -1.811 1.00 0.00 H new ATOM 0 HE1 MET A 65 -2.702 2.907 -4.012 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.808 2.362 -2.574 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.259 1.193 -3.837 1.00 0.00 H new