USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=4 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= -0.0696 K(o=-0.07,f=-0.95) USER MOD Single : A 34 GLN : amide:sc= -0.0675 K(o=-0.067,f=-1.2) USER MOD Single : A 35 LYS NZ :NH3+ -116:sc= 0.146 (180deg=-0.219) 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 164:sc= -1.18 (180deg=-1.75) USER MOD ----------------------------------------------------------------- ATOM 377 N GLU A 30 11.415 -0.674 9.327 1.00 0.00 N ATOM 378 CA GLU A 30 10.952 0.686 9.543 1.00 0.00 C ATOM 379 C GLU A 30 10.723 1.388 8.203 1.00 0.00 C ATOM 380 O GLU A 30 9.690 2.023 8.000 1.00 0.00 O ATOM 381 CB GLU A 30 11.939 1.469 10.411 1.00 0.00 C ATOM 382 CG GLU A 30 11.269 2.695 11.035 1.00 0.00 C ATOM 383 CD GLU A 30 12.070 3.965 10.744 1.00 0.00 C ATOM 384 OE1 GLU A 30 13.312 3.847 10.664 1.00 0.00 O ATOM 385 OE2 GLU A 30 11.423 5.026 10.609 1.00 0.00 O ATOM 0 HA GLU A 30 10.002 0.646 10.076 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.328 0.823 11.198 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.790 1.783 9.807 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.258 2.801 10.642 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.180 2.556 12.112 1.00 0.00 H new ATOM 392 N GLU A 31 11.705 1.251 7.324 1.00 0.00 N ATOM 393 CA GLU A 31 11.623 1.864 6.009 1.00 0.00 C ATOM 394 C GLU A 31 10.232 1.651 5.409 1.00 0.00 C ATOM 395 O GLU A 31 9.588 2.603 4.970 1.00 0.00 O ATOM 396 CB GLU A 31 12.710 1.318 5.081 1.00 0.00 C ATOM 397 CG GLU A 31 13.513 2.457 4.449 1.00 0.00 C ATOM 398 CD GLU A 31 14.189 1.998 3.155 1.00 0.00 C ATOM 399 OE1 GLU A 31 14.500 0.790 3.074 1.00 0.00 O ATOM 400 OE2 GLU A 31 14.379 2.866 2.275 1.00 0.00 O ATOM 0 H GLU A 31 12.561 0.725 7.497 1.00 0.00 H new ATOM 0 HA GLU A 31 11.789 2.936 6.119 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.378 0.665 5.642 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.254 0.711 4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.854 3.300 4.240 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.267 2.809 5.153 1.00 0.00 H new ATOM 407 N GLN A 32 9.808 0.395 5.410 1.00 0.00 N ATOM 408 CA GLN A 32 8.505 0.044 4.871 1.00 0.00 C ATOM 409 C GLN A 32 7.400 0.771 5.640 1.00 0.00 C ATOM 410 O GLN A 32 6.632 1.534 5.056 1.00 0.00 O ATOM 411 CB GLN A 32 8.289 -1.470 4.900 1.00 0.00 C ATOM 412 CG GLN A 32 9.407 -2.198 4.151 1.00 0.00 C ATOM 413 CD GLN A 32 9.478 -3.669 4.567 1.00 0.00 C ATOM 414 OE1 GLN A 32 9.349 -4.019 5.728 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.691 -4.507 3.556 1.00 0.00 N ATOM 0 H GLN A 32 10.344 -0.392 5.776 1.00 0.00 H new ATOM 0 HA GLN A 32 8.466 0.363 3.829 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.253 -1.816 5.933 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.327 -1.712 4.449 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.236 -2.128 3.077 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.362 -1.712 4.354 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.790 -4.147 2.607 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.755 -5.510 3.730 1.00 0.00 H new ATOM 424 N ILE A 33 7.355 0.508 6.938 1.00 0.00 N ATOM 425 CA ILE A 33 6.357 1.128 7.792 1.00 0.00 C ATOM 426 C ILE A 33 6.200 2.599 7.402 1.00 0.00 C ATOM 427 O ILE A 33 5.082 3.101 7.299 1.00 0.00 O ATOM 428 CB ILE A 33 6.708 0.917 9.266 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.551 -0.553 9.662 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.886 1.843 10.164 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.848 -1.102 10.260 1.00 0.00 C ATOM 0 H ILE A 33 7.994 -0.126 7.419 1.00 0.00 H new ATOM 0 HA ILE A 33 5.386 0.655 7.648 1.00 0.00 H new ATOM 0 HB ILE A 33 7.757 1.179 9.408 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.742 -0.654 10.385 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.272 -1.141 8.788 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.155 1.672 11.206 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.091 2.881 9.901 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.825 1.637 10.025 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.709 -2.148 10.533 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.650 -1.022 9.526 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.111 -0.527 11.148 1.00 0.00 H new ATOM 443 N GLN A 34 7.336 3.248 7.197 1.00 0.00 N ATOM 444 CA GLN A 34 7.339 4.652 6.821 1.00 0.00 C ATOM 445 C GLN A 34 6.884 4.813 5.369 1.00 0.00 C ATOM 446 O GLN A 34 6.109 5.715 5.053 1.00 0.00 O ATOM 447 CB GLN A 34 8.720 5.274 7.035 1.00 0.00 C ATOM 448 CG GLN A 34 9.121 5.223 8.511 1.00 0.00 C ATOM 449 CD GLN A 34 8.294 6.209 9.339 1.00 0.00 C ATOM 450 OE1 GLN A 34 7.771 7.192 8.840 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.204 5.891 10.627 1.00 0.00 N ATOM 0 H GLN A 34 8.261 2.828 7.284 1.00 0.00 H new ATOM 0 HA GLN A 34 6.635 5.182 7.463 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.459 4.743 6.435 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.714 6.308 6.691 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.980 4.213 8.895 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.181 5.457 8.612 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.667 5.053 10.979 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.672 6.485 11.263 1.00 0.00 H new ATOM 460 N LYS A 35 7.386 3.925 4.523 1.00 0.00 N ATOM 461 CA LYS A 35 7.041 3.957 3.112 1.00 0.00 C ATOM 462 C LYS A 35 5.524 3.830 2.959 1.00 0.00 C ATOM 463 O LYS A 35 4.953 4.307 1.979 1.00 0.00 O ATOM 464 CB LYS A 35 7.828 2.893 2.344 1.00 0.00 C ATOM 465 CG LYS A 35 8.860 3.538 1.416 1.00 0.00 C ATOM 466 CD LYS A 35 9.579 2.480 0.576 1.00 0.00 C ATOM 467 CE LYS A 35 10.759 1.880 1.344 1.00 0.00 C ATOM 468 NZ LYS A 35 12.001 1.979 0.544 1.00 0.00 N ATOM 0 H LYS A 35 8.029 3.179 4.788 1.00 0.00 H new ATOM 0 HA LYS A 35 7.327 4.912 2.671 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.331 2.229 3.047 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.142 2.279 1.760 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.366 4.255 0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.588 4.095 2.006 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.879 1.690 0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.934 2.927 -0.352 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.887 2.402 2.292 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.554 0.836 1.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.344 1.024 0.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.806 2.497 -0.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.727 2.486 1.091 1.00 0.00 H new ATOM 482 N LEU A 36 4.914 3.185 3.942 1.00 0.00 N ATOM 483 CA LEU A 36 3.475 2.989 3.929 1.00 0.00 C ATOM 484 C LEU A 36 2.808 4.083 4.766 1.00 0.00 C ATOM 485 O LEU A 36 1.889 4.754 4.299 1.00 0.00 O ATOM 486 CB LEU A 36 3.123 1.570 4.380 1.00 0.00 C ATOM 487 CG LEU A 36 3.645 0.436 3.495 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.212 -0.927 4.037 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.218 0.636 2.039 1.00 0.00 C ATOM 0 H LEU A 36 5.391 2.791 4.753 1.00 0.00 H new ATOM 0 HA LEU A 36 3.087 3.082 2.914 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.509 1.424 5.389 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.038 1.488 4.439 1.00 0.00 H new ATOM 0 HG LEU A 36 4.735 0.459 3.517 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.596 -1.715 3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.607 -1.060 5.044 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.124 -0.979 4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.602 -0.183 1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.130 0.654 1.978 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.618 1.580 1.669 1.00 0.00 H new ATOM 501 N VAL A 37 3.297 4.229 5.989 1.00 0.00 N ATOM 502 CA VAL A 37 2.760 5.230 6.895 1.00 0.00 C ATOM 503 C VAL A 37 2.736 6.588 6.191 1.00 0.00 C ATOM 504 O VAL A 37 1.853 7.407 6.443 1.00 0.00 O ATOM 505 CB VAL A 37 3.566 5.245 8.195 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.248 6.491 9.023 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.322 3.971 9.006 1.00 0.00 C ATOM 0 H VAL A 37 4.059 3.671 6.373 1.00 0.00 H new ATOM 0 HA VAL A 37 1.733 4.987 7.168 1.00 0.00 H new ATOM 0 HB VAL A 37 4.624 5.278 7.933 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.834 6.477 9.942 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.496 7.383 8.448 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.186 6.502 9.270 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.907 4.007 9.925 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.263 3.894 9.252 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.622 3.103 8.419 1.00 0.00 H new ATOM 517 N ALA A 38 3.717 6.786 5.322 1.00 0.00 N ATOM 518 CA ALA A 38 3.819 8.031 4.580 1.00 0.00 C ATOM 519 C ALA A 38 2.612 8.166 3.649 1.00 0.00 C ATOM 520 O ALA A 38 2.151 9.274 3.382 1.00 0.00 O ATOM 521 CB ALA A 38 5.147 8.066 3.822 1.00 0.00 C ATOM 0 H ALA A 38 4.448 6.105 5.115 1.00 0.00 H new ATOM 0 HA ALA A 38 3.808 8.884 5.259 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.224 9.000 3.265 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.972 7.997 4.531 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.193 7.226 3.129 1.00 0.00 H new ATOM 527 N MET A 39 2.136 7.022 3.181 1.00 0.00 N ATOM 528 CA MET A 39 0.992 6.998 2.285 1.00 0.00 C ATOM 529 C MET A 39 -0.304 7.293 3.043 1.00 0.00 C ATOM 530 O MET A 39 -1.268 7.789 2.462 1.00 0.00 O ATOM 531 CB MET A 39 0.893 5.623 1.621 1.00 0.00 C ATOM 532 CG MET A 39 2.133 5.333 0.773 1.00 0.00 C ATOM 533 SD MET A 39 1.658 5.046 -0.924 1.00 0.00 S ATOM 534 CE MET A 39 1.493 3.269 -0.903 1.00 0.00 C ATOM 0 H MET A 39 2.521 6.105 3.405 1.00 0.00 H new ATOM 0 HA MET A 39 1.131 7.769 1.527 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.782 4.853 2.385 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.002 5.581 0.995 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.826 6.172 0.828 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.656 4.461 1.165 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.199 2.919 -1.892 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.446 2.818 -0.628 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.733 2.983 -0.176 1.00 0.00 H new ATOM 544 N GLY A 40 -0.285 6.977 4.330 1.00 0.00 N ATOM 545 CA GLY A 40 -1.446 7.203 5.173 1.00 0.00 C ATOM 546 C GLY A 40 -1.944 5.891 5.783 1.00 0.00 C ATOM 547 O GLY A 40 -3.147 5.636 5.818 1.00 0.00 O ATOM 0 H GLY A 40 0.516 6.566 4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.192 7.904 5.968 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.242 7.661 4.586 1.00 0.00 H new ATOM 551 N PHE A 41 -0.994 5.092 6.247 1.00 0.00 N ATOM 552 CA PHE A 41 -1.322 3.813 6.853 1.00 0.00 C ATOM 553 C PHE A 41 -0.784 3.729 8.283 1.00 0.00 C ATOM 554 O PHE A 41 0.214 4.369 8.613 1.00 0.00 O ATOM 555 CB PHE A 41 -0.651 2.731 6.004 1.00 0.00 C ATOM 556 CG PHE A 41 -1.329 2.491 4.654 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.682 2.366 4.584 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.579 2.402 3.523 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.311 2.142 3.331 1.00 0.00 C ATOM 560 CE2 PHE A 41 -1.209 2.178 2.269 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.561 2.053 2.200 1.00 0.00 C ATOM 0 H PHE A 41 0.003 5.306 6.215 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.404 3.687 6.893 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.388 3.011 5.832 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.641 1.797 6.565 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.278 2.437 5.482 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.495 2.502 3.578 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.385 2.042 3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.614 2.107 1.371 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.040 1.883 1.247 1.00 0.00 H new ATOM 571 N ASP A 42 -1.467 2.935 9.093 1.00 0.00 N ATOM 572 CA ASP A 42 -1.070 2.759 10.480 1.00 0.00 C ATOM 573 C ASP A 42 0.127 1.809 10.546 1.00 0.00 C ATOM 574 O ASP A 42 0.131 0.763 9.898 1.00 0.00 O ATOM 575 CB ASP A 42 -2.205 2.149 11.304 1.00 0.00 C ATOM 576 CG ASP A 42 -2.306 2.661 12.743 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.636 3.675 13.033 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.052 2.026 13.520 1.00 0.00 O ATOM 0 H ASP A 42 -2.294 2.406 8.816 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.816 3.738 10.886 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.149 2.347 10.797 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.076 1.067 11.327 1.00 0.00 H new ATOM 583 N ARG A 43 1.114 2.206 11.336 1.00 0.00 N ATOM 584 CA ARG A 43 2.314 1.403 11.495 1.00 0.00 C ATOM 585 C ARG A 43 1.954 -0.083 11.553 1.00 0.00 C ATOM 586 O ARG A 43 2.592 -0.906 10.898 1.00 0.00 O ATOM 587 CB ARG A 43 3.069 1.788 12.769 1.00 0.00 C ATOM 588 CG ARG A 43 4.280 0.878 12.984 1.00 0.00 C ATOM 589 CD ARG A 43 5.349 1.578 13.827 1.00 0.00 C ATOM 590 NE ARG A 43 6.050 0.591 14.677 1.00 0.00 N ATOM 591 CZ ARG A 43 5.487 -0.039 15.717 1.00 0.00 C ATOM 592 NH1 ARG A 43 4.212 0.212 16.042 1.00 0.00 N ATOM 593 NH2 ARG A 43 6.200 -0.919 16.433 1.00 0.00 N ATOM 0 H ARG A 43 1.107 3.073 11.873 1.00 0.00 H new ATOM 0 HA ARG A 43 2.956 1.592 10.635 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.396 2.826 12.703 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.401 1.719 13.627 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.966 -0.041 13.479 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.701 0.593 12.020 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.064 2.083 13.177 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.888 2.345 14.450 1.00 0.00 H new ATOM 0 HE ARG A 43 7.023 0.377 14.458 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.670 0.883 15.498 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.784 -0.268 16.834 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.171 -1.109 16.186 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.771 -1.399 17.225 1.00 0.00 H new ATOM 607 N THR A 44 0.934 -0.382 12.344 1.00 0.00 N ATOM 608 CA THR A 44 0.482 -1.754 12.496 1.00 0.00 C ATOM 609 C THR A 44 -0.015 -2.304 11.157 1.00 0.00 C ATOM 610 O THR A 44 0.544 -3.265 10.631 1.00 0.00 O ATOM 611 CB THR A 44 -0.582 -1.782 13.596 1.00 0.00 C ATOM 612 OG1 THR A 44 0.065 -1.189 14.719 1.00 0.00 O ATOM 613 CG2 THR A 44 -0.906 -3.204 14.061 1.00 0.00 C ATOM 0 H THR A 44 0.408 0.303 12.887 1.00 0.00 H new ATOM 0 HA THR A 44 1.300 -2.408 12.797 1.00 0.00 H new ATOM 0 HB THR A 44 -1.491 -1.302 13.234 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.554 -1.165 15.478 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.666 -3.167 14.842 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.279 -3.786 13.218 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.004 -3.672 14.455 1.00 0.00 H new ATOM 621 N GLN A 45 -1.058 -1.669 10.644 1.00 0.00 N ATOM 622 CA GLN A 45 -1.636 -2.082 9.376 1.00 0.00 C ATOM 623 C GLN A 45 -0.531 -2.466 8.389 1.00 0.00 C ATOM 624 O GLN A 45 -0.735 -3.315 7.523 1.00 0.00 O ATOM 625 CB GLN A 45 -2.531 -0.985 8.798 1.00 0.00 C ATOM 626 CG GLN A 45 -3.674 -0.647 9.758 1.00 0.00 C ATOM 627 CD GLN A 45 -5.025 -0.696 9.041 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.629 -1.743 8.872 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.463 0.490 8.630 1.00 0.00 N ATOM 0 H GLN A 45 -1.518 -0.872 11.083 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.260 -2.958 9.552 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.938 -0.091 8.604 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.939 -1.310 7.841 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.674 -1.350 10.591 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.518 0.346 10.180 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.907 1.327 8.804 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.355 0.563 8.140 1.00 0.00 H new ATOM 638 N VAL A 46 0.614 -1.821 8.553 1.00 0.00 N ATOM 639 CA VAL A 46 1.751 -2.084 7.688 1.00 0.00 C ATOM 640 C VAL A 46 2.390 -3.418 8.082 1.00 0.00 C ATOM 641 O VAL A 46 2.517 -4.318 7.253 1.00 0.00 O ATOM 642 CB VAL A 46 2.733 -0.912 7.743 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.938 -1.162 6.833 1.00 0.00 C ATOM 644 CG2 VAL A 46 2.038 0.403 7.384 1.00 0.00 C ATOM 0 H VAL A 46 0.779 -1.117 9.272 1.00 0.00 H new ATOM 0 HA VAL A 46 1.428 -2.172 6.651 1.00 0.00 H new ATOM 0 HB VAL A 46 3.098 -0.829 8.767 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.620 -0.314 6.891 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.455 -2.066 7.154 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.598 -1.285 5.805 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.758 1.220 7.431 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.631 0.336 6.375 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.229 0.592 8.090 1.00 0.00 H new ATOM 654 N GLU A 47 2.774 -3.502 9.347 1.00 0.00 N ATOM 655 CA GLU A 47 3.396 -4.711 9.861 1.00 0.00 C ATOM 656 C GLU A 47 2.500 -5.923 9.595 1.00 0.00 C ATOM 657 O GLU A 47 2.937 -6.901 8.991 1.00 0.00 O ATOM 658 CB GLU A 47 3.706 -4.575 11.353 1.00 0.00 C ATOM 659 CG GLU A 47 4.703 -3.442 11.605 1.00 0.00 C ATOM 660 CD GLU A 47 5.561 -3.730 12.839 1.00 0.00 C ATOM 661 OE1 GLU A 47 4.976 -3.756 13.943 1.00 0.00 O ATOM 662 OE2 GLU A 47 6.782 -3.919 12.649 1.00 0.00 O ATOM 0 H GLU A 47 2.667 -2.753 10.031 1.00 0.00 H new ATOM 0 HA GLU A 47 4.341 -4.861 9.339 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.785 -4.383 11.903 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.113 -5.513 11.730 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.345 -3.317 10.733 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.165 -2.504 11.742 1.00 0.00 H new ATOM 669 N VAL A 48 1.264 -5.818 10.060 1.00 0.00 N ATOM 670 CA VAL A 48 0.304 -6.893 9.880 1.00 0.00 C ATOM 671 C VAL A 48 0.409 -7.432 8.452 1.00 0.00 C ATOM 672 O VAL A 48 0.775 -8.588 8.246 1.00 0.00 O ATOM 673 CB VAL A 48 -1.103 -6.404 10.232 1.00 0.00 C ATOM 674 CG1 VAL A 48 -1.400 -6.612 11.718 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.287 -4.937 9.837 1.00 0.00 C ATOM 0 H VAL A 48 0.905 -5.005 10.561 1.00 0.00 H new ATOM 0 HA VAL A 48 0.525 -7.719 10.556 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.817 -6.998 9.661 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.406 -6.256 11.941 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.329 -7.673 11.958 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.677 -6.055 12.315 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.295 -4.614 10.098 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.560 -4.323 10.369 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.137 -4.828 8.763 1.00 0.00 H new ATOM 685 N ALA A 49 0.081 -6.568 7.502 1.00 0.00 N ATOM 686 CA ALA A 49 0.135 -6.943 6.099 1.00 0.00 C ATOM 687 C ALA A 49 1.509 -7.536 5.786 1.00 0.00 C ATOM 688 O ALA A 49 1.615 -8.704 5.414 1.00 0.00 O ATOM 689 CB ALA A 49 -0.185 -5.723 5.233 1.00 0.00 C ATOM 0 H ALA A 49 -0.223 -5.610 7.676 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.611 -7.706 5.876 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.145 -6.003 4.180 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.184 -5.358 5.473 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.545 -4.937 5.427 1.00 0.00 H new ATOM 695 N LEU A 50 2.528 -6.705 5.949 1.00 0.00 N ATOM 696 CA LEU A 50 3.892 -7.133 5.688 1.00 0.00 C ATOM 697 C LEU A 50 4.073 -8.571 6.179 1.00 0.00 C ATOM 698 O LEU A 50 4.867 -9.326 5.619 1.00 0.00 O ATOM 699 CB LEU A 50 4.890 -6.146 6.297 1.00 0.00 C ATOM 700 CG LEU A 50 5.263 -4.946 5.424 1.00 0.00 C ATOM 701 CD1 LEU A 50 6.069 -3.918 6.220 1.00 0.00 C ATOM 702 CD2 LEU A 50 5.998 -5.396 4.159 1.00 0.00 C ATOM 0 H LEU A 50 2.436 -5.737 6.259 1.00 0.00 H new ATOM 0 HA LEU A 50 4.092 -7.133 4.617 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.477 -5.774 7.234 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.803 -6.688 6.544 1.00 0.00 H new ATOM 0 HG LEU A 50 4.343 -4.456 5.105 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.321 -3.076 5.576 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.476 -3.565 7.064 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.985 -4.380 6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.252 -4.524 3.556 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.911 -5.923 4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.356 -6.061 3.582 1.00 0.00 H new ATOM 714 N ALA A 51 3.324 -8.907 7.219 1.00 0.00 N ATOM 715 CA ALA A 51 3.392 -10.240 7.791 1.00 0.00 C ATOM 716 C ALA A 51 2.830 -11.250 6.788 1.00 0.00 C ATOM 717 O ALA A 51 3.512 -12.201 6.411 1.00 0.00 O ATOM 718 CB ALA A 51 2.642 -10.263 9.124 1.00 0.00 C ATOM 0 H ALA A 51 2.667 -8.278 7.680 1.00 0.00 H new ATOM 0 HA ALA A 51 4.426 -10.518 7.994 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.693 -11.264 9.553 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.098 -9.550 9.811 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.599 -9.992 8.959 1.00 0.00 H new ATOM 724 N ALA A 52 1.591 -11.008 6.385 1.00 0.00 N ATOM 725 CA ALA A 52 0.929 -11.885 5.433 1.00 0.00 C ATOM 726 C ALA A 52 1.592 -11.735 4.062 1.00 0.00 C ATOM 727 O ALA A 52 1.606 -12.675 3.270 1.00 0.00 O ATOM 728 CB ALA A 52 -0.566 -11.563 5.397 1.00 0.00 C ATOM 0 H ALA A 52 1.028 -10.218 6.700 1.00 0.00 H new ATOM 0 HA ALA A 52 1.030 -12.927 5.736 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.063 -12.220 4.683 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.995 -11.713 6.388 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.708 -10.526 5.094 1.00 0.00 H new ATOM 734 N ALA A 53 2.124 -10.545 3.825 1.00 0.00 N ATOM 735 CA ALA A 53 2.787 -10.259 2.564 1.00 0.00 C ATOM 736 C ALA A 53 4.083 -11.068 2.479 1.00 0.00 C ATOM 737 O ALA A 53 4.535 -11.409 1.387 1.00 0.00 O ATOM 738 CB ALA A 53 3.030 -8.754 2.444 1.00 0.00 C ATOM 0 H ALA A 53 2.109 -9.767 4.485 1.00 0.00 H new ATOM 0 HA ALA A 53 2.158 -10.555 1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.527 -8.540 1.498 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.076 -8.227 2.480 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.660 -8.420 3.269 1.00 0.00 H new ATOM 744 N ASP A 54 4.644 -11.351 3.645 1.00 0.00 N ATOM 745 CA ASP A 54 5.879 -12.113 3.717 1.00 0.00 C ATOM 746 C ASP A 54 7.065 -11.177 3.474 1.00 0.00 C ATOM 747 O ASP A 54 8.079 -11.587 2.912 1.00 0.00 O ATOM 748 CB ASP A 54 5.914 -13.207 2.648 1.00 0.00 C ATOM 749 CG ASP A 54 6.639 -14.490 3.059 1.00 0.00 C ATOM 750 OD1 ASP A 54 6.952 -14.603 4.264 1.00 0.00 O ATOM 751 OD2 ASP A 54 6.863 -15.328 2.160 1.00 0.00 O ATOM 0 H ASP A 54 4.266 -11.066 4.548 1.00 0.00 H new ATOM 0 HA ASP A 54 5.936 -12.571 4.704 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.890 -13.459 2.373 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.394 -12.806 1.755 1.00 0.00 H new ATOM 756 N ASP A 55 6.898 -9.937 3.911 1.00 0.00 N ATOM 757 CA ASP A 55 7.943 -8.940 3.748 1.00 0.00 C ATOM 758 C ASP A 55 7.855 -8.341 2.343 1.00 0.00 C ATOM 759 O ASP A 55 8.841 -7.820 1.824 1.00 0.00 O ATOM 760 CB ASP A 55 9.330 -9.564 3.911 1.00 0.00 C ATOM 761 CG ASP A 55 10.430 -8.592 4.343 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.078 -7.603 5.022 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.597 -8.860 3.985 1.00 0.00 O ATOM 0 H ASP A 55 6.056 -9.600 4.377 1.00 0.00 H new ATOM 0 HA ASP A 55 7.801 -8.174 4.511 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.267 -10.367 4.645 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.620 -10.020 2.964 1.00 0.00 H new ATOM 768 N ASP A 56 6.666 -8.435 1.767 1.00 0.00 N ATOM 769 CA ASP A 56 6.437 -7.909 0.432 1.00 0.00 C ATOM 770 C ASP A 56 5.679 -6.584 0.534 1.00 0.00 C ATOM 771 O ASP A 56 4.521 -6.557 0.948 1.00 0.00 O ATOM 772 CB ASP A 56 5.593 -8.873 -0.403 1.00 0.00 C ATOM 773 CG ASP A 56 6.327 -9.525 -1.576 1.00 0.00 C ATOM 774 OD1 ASP A 56 6.382 -8.876 -2.643 1.00 0.00 O ATOM 775 OD2 ASP A 56 6.816 -10.659 -1.380 1.00 0.00 O ATOM 0 H ASP A 56 5.850 -8.868 2.200 1.00 0.00 H new ATOM 0 HA ASP A 56 7.406 -7.771 -0.047 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.213 -9.659 0.250 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.728 -8.334 -0.790 1.00 0.00 H new ATOM 780 N LEU A 57 6.363 -5.516 0.150 1.00 0.00 N ATOM 781 CA LEU A 57 5.769 -4.191 0.192 1.00 0.00 C ATOM 782 C LEU A 57 4.666 -4.097 -0.864 1.00 0.00 C ATOM 783 O LEU A 57 3.501 -3.881 -0.533 1.00 0.00 O ATOM 784 CB LEU A 57 6.848 -3.115 0.052 1.00 0.00 C ATOM 785 CG LEU A 57 6.446 -1.703 0.482 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.385 -1.745 1.583 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.672 -0.887 0.899 1.00 0.00 C ATOM 0 H LEU A 57 7.324 -5.542 -0.192 1.00 0.00 H new ATOM 0 HA LEU A 57 5.300 -4.015 1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.715 -3.419 0.639 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.165 -3.080 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 57 6.000 -1.200 -0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.118 -0.728 1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.499 -2.263 1.215 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.781 -2.274 2.450 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.359 0.113 1.200 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.169 -1.379 1.735 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.363 -0.813 0.059 1.00 0.00 H new ATOM 799 N THR A 58 5.072 -4.264 -2.114 1.00 0.00 N ATOM 800 CA THR A 58 4.133 -4.200 -3.221 1.00 0.00 C ATOM 801 C THR A 58 2.807 -4.857 -2.833 1.00 0.00 C ATOM 802 O THR A 58 1.743 -4.261 -2.999 1.00 0.00 O ATOM 803 CB THR A 58 4.795 -4.844 -4.440 1.00 0.00 C ATOM 804 OG1 THR A 58 5.837 -3.936 -4.789 1.00 0.00 O ATOM 805 CG2 THR A 58 3.881 -4.852 -5.667 1.00 0.00 C ATOM 0 H THR A 58 6.039 -4.444 -2.385 1.00 0.00 H new ATOM 0 HA THR A 58 3.888 -3.168 -3.473 1.00 0.00 H new ATOM 0 HB THR A 58 5.086 -5.866 -4.198 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.320 -4.277 -5.570 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.399 -5.320 -6.504 1.00 0.00 H new ATOM 0 HG22 THR A 58 2.974 -5.414 -5.442 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.617 -3.828 -5.931 1.00 0.00 H new ATOM 813 N VAL A 59 2.913 -6.075 -2.323 1.00 0.00 N ATOM 814 CA VAL A 59 1.735 -6.819 -1.910 1.00 0.00 C ATOM 815 C VAL A 59 1.098 -6.128 -0.702 1.00 0.00 C ATOM 816 O VAL A 59 -0.086 -5.794 -0.726 1.00 0.00 O ATOM 817 CB VAL A 59 2.106 -8.278 -1.637 1.00 0.00 C ATOM 818 CG1 VAL A 59 0.860 -9.114 -1.341 1.00 0.00 C ATOM 819 CG2 VAL A 59 2.900 -8.869 -2.803 1.00 0.00 C ATOM 0 H VAL A 59 3.797 -6.566 -2.186 1.00 0.00 H new ATOM 0 HA VAL A 59 0.992 -6.830 -2.707 1.00 0.00 H new ATOM 0 HB VAL A 59 2.743 -8.302 -0.753 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.152 -10.147 -1.151 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.352 -8.713 -0.464 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.187 -9.079 -2.197 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.151 -9.907 -2.583 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.299 -8.825 -3.711 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.816 -8.297 -2.946 1.00 0.00 H new ATOM 829 N ALA A 60 1.912 -5.934 0.325 1.00 0.00 N ATOM 830 CA ALA A 60 1.443 -5.288 1.540 1.00 0.00 C ATOM 831 C ALA A 60 0.557 -4.097 1.170 1.00 0.00 C ATOM 832 O ALA A 60 -0.597 -4.024 1.587 1.00 0.00 O ATOM 833 CB ALA A 60 2.643 -4.879 2.396 1.00 0.00 C ATOM 0 H ALA A 60 2.893 -6.213 0.341 1.00 0.00 H new ATOM 0 HA ALA A 60 0.839 -5.976 2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.292 -4.395 3.307 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.223 -5.764 2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.271 -4.186 1.835 1.00 0.00 H new ATOM 839 N VAL A 61 1.132 -3.193 0.390 1.00 0.00 N ATOM 840 CA VAL A 61 0.409 -2.008 -0.041 1.00 0.00 C ATOM 841 C VAL A 61 -1.035 -2.389 -0.372 1.00 0.00 C ATOM 842 O VAL A 61 -1.974 -1.822 0.185 1.00 0.00 O ATOM 843 CB VAL A 61 1.137 -1.349 -1.214 1.00 0.00 C ATOM 844 CG1 VAL A 61 0.296 -0.223 -1.819 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.514 -0.835 -0.786 1.00 0.00 C ATOM 0 H VAL A 61 2.090 -3.257 0.045 1.00 0.00 H new ATOM 0 HA VAL A 61 0.375 -1.269 0.760 1.00 0.00 H new ATOM 0 HB VAL A 61 1.286 -2.107 -1.983 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.837 0.228 -2.651 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.650 -0.628 -2.178 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.101 0.534 -1.059 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.010 -0.371 -1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.397 -0.100 0.010 1.00 0.00 H new ATOM 0 HG23 VAL A 61 3.117 -1.668 -0.424 1.00 0.00 H new ATOM 855 N GLU A 62 -1.168 -3.348 -1.276 1.00 0.00 N ATOM 856 CA GLU A 62 -2.482 -3.812 -1.688 1.00 0.00 C ATOM 857 C GLU A 62 -3.334 -4.148 -0.462 1.00 0.00 C ATOM 858 O GLU A 62 -4.515 -3.808 -0.410 1.00 0.00 O ATOM 859 CB GLU A 62 -2.370 -5.016 -2.625 1.00 0.00 C ATOM 860 CG GLU A 62 -1.716 -4.621 -3.950 1.00 0.00 C ATOM 861 CD GLU A 62 -2.658 -3.757 -4.790 1.00 0.00 C ATOM 862 OE1 GLU A 62 -3.751 -4.266 -5.121 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.264 -2.608 -5.084 1.00 0.00 O ATOM 0 H GLU A 62 -0.387 -3.817 -1.735 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.973 -3.010 -2.239 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.784 -5.801 -2.146 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.361 -5.428 -2.813 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.793 -4.075 -3.755 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.445 -5.518 -4.507 1.00 0.00 H new ATOM 870 N ILE A 63 -2.702 -4.812 0.495 1.00 0.00 N ATOM 871 CA ILE A 63 -3.387 -5.198 1.716 1.00 0.00 C ATOM 872 C ILE A 63 -3.796 -3.940 2.486 1.00 0.00 C ATOM 873 O ILE A 63 -4.946 -3.808 2.901 1.00 0.00 O ATOM 874 CB ILE A 63 -2.526 -6.165 2.531 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.498 -7.552 1.886 1.00 0.00 C ATOM 876 CG2 ILE A 63 -2.991 -6.219 3.988 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.291 -8.358 2.371 1.00 0.00 C ATOM 0 H ILE A 63 -1.722 -5.092 0.449 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.303 -5.742 1.483 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.502 -5.791 2.534 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.417 -8.087 2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.461 -7.452 0.801 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.362 -6.914 4.545 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.916 -5.226 4.431 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.027 -6.556 4.027 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.295 -9.340 1.897 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.373 -7.832 2.108 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.344 -8.477 3.453 1.00 0.00 H new ATOM 889 N LEU A 64 -2.831 -3.048 2.653 1.00 0.00 N ATOM 890 CA LEU A 64 -3.076 -1.805 3.365 1.00 0.00 C ATOM 891 C LEU A 64 -4.239 -1.064 2.703 1.00 0.00 C ATOM 892 O LEU A 64 -5.141 -0.580 3.386 1.00 0.00 O ATOM 893 CB LEU A 64 -1.792 -0.978 3.458 1.00 0.00 C ATOM 894 CG LEU A 64 -0.751 -1.466 4.467 1.00 0.00 C ATOM 895 CD1 LEU A 64 -0.892 -0.728 5.800 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.826 -2.984 4.642 1.00 0.00 C ATOM 0 H LEU A 64 -1.878 -3.161 2.308 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.372 -2.008 4.394 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.328 -0.951 2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.061 0.047 3.711 1.00 0.00 H new ATOM 0 HG LEU A 64 0.239 -1.236 4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.140 -1.094 6.500 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.750 0.341 5.641 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.886 -0.905 6.210 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.075 -3.304 5.364 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.817 -3.260 5.002 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.639 -3.470 3.685 1.00 0.00 H new ATOM 908 N MET A 65 -4.180 -0.997 1.381 1.00 0.00 N ATOM 909 CA MET A 65 -5.217 -0.322 0.619 1.00 0.00 C ATOM 910 C MET A 65 -6.596 -0.903 0.937 1.00 0.00 C ATOM 911 O MET A 65 -7.527 -0.164 1.253 1.00 0.00 O ATOM 912 CB MET A 65 -4.932 -0.473 -0.877 1.00 0.00 C ATOM 913 CG MET A 65 -3.851 0.512 -1.330 1.00 0.00 C ATOM 914 SD MET A 65 -4.605 1.918 -2.130 1.00 0.00 S ATOM 915 CE MET A 65 -5.427 2.666 -0.733 1.00 0.00 C ATOM 0 H MET A 65 -3.430 -1.399 0.818 1.00 0.00 H new ATOM 0 HA MET A 65 -5.215 0.733 0.893 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.612 -1.493 -1.089 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.847 -0.302 -1.445 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.265 0.842 -0.472 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.162 0.019 -2.016 1.00 0.00 H new ATOM 0 HE1 MET A 65 -5.707 3.690 -0.981 1.00 0.00 H new ATOM 0 HE2 MET A 65 -6.322 2.094 -0.489 1.00 0.00 H new ATOM 0 HE3 MET A 65 -4.755 2.671 0.125 1.00 0.00 H new