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= -0.245 X(o=-0.24,f=-0.00032) USER MOD Single : A 34 GLN : amide:sc= -0.351 K(o=-0.35,f=-1.7) 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 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 11.146 -0.605 9.460 1.00 0.00 N ATOM 378 CA GLU A 30 10.747 0.784 9.609 1.00 0.00 C ATOM 379 C GLU A 30 10.656 1.461 8.240 1.00 0.00 C ATOM 380 O GLU A 30 9.640 2.070 7.911 1.00 0.00 O ATOM 381 CB GLU A 30 11.712 1.536 10.529 1.00 0.00 C ATOM 382 CG GLU A 30 11.048 2.781 11.120 1.00 0.00 C ATOM 383 CD GLU A 30 11.935 4.014 10.938 1.00 0.00 C ATOM 384 OE1 GLU A 30 12.819 4.209 11.799 1.00 0.00 O ATOM 385 OE2 GLU A 30 11.708 4.734 9.942 1.00 0.00 O ATOM 0 HA GLU A 30 9.760 0.810 10.071 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.040 0.878 11.334 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.602 1.825 9.970 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.085 2.947 10.638 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.851 2.624 12.180 1.00 0.00 H new ATOM 392 N GLU A 31 11.733 1.330 7.479 1.00 0.00 N ATOM 393 CA GLU A 31 11.788 1.921 6.152 1.00 0.00 C ATOM 394 C GLU A 31 10.449 1.739 5.435 1.00 0.00 C ATOM 395 O GLU A 31 9.968 2.655 4.769 1.00 0.00 O ATOM 396 CB GLU A 31 12.934 1.325 5.333 1.00 0.00 C ATOM 397 CG GLU A 31 13.592 2.391 4.454 1.00 0.00 C ATOM 398 CD GLU A 31 12.788 2.615 3.171 1.00 0.00 C ATOM 399 OE1 GLU A 31 12.583 1.616 2.448 1.00 0.00 O ATOM 400 OE2 GLU A 31 12.397 3.780 2.942 1.00 0.00 O ATOM 0 H GLU A 31 12.574 0.824 7.756 1.00 0.00 H new ATOM 0 HA GLU A 31 11.979 2.989 6.259 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.677 0.891 6.002 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.557 0.516 4.708 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.669 3.327 5.007 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.607 2.084 4.203 1.00 0.00 H new ATOM 407 N GLN A 32 9.885 0.551 5.594 1.00 0.00 N ATOM 408 CA GLN A 32 8.611 0.237 4.970 1.00 0.00 C ATOM 409 C GLN A 32 7.469 0.927 5.719 1.00 0.00 C ATOM 410 O GLN A 32 6.710 1.695 5.129 1.00 0.00 O ATOM 411 CB GLN A 32 8.390 -1.275 4.905 1.00 0.00 C ATOM 412 CG GLN A 32 9.630 -1.988 4.361 1.00 0.00 C ATOM 413 CD GLN A 32 9.613 -3.473 4.727 1.00 0.00 C ATOM 414 OE1 GLN A 32 9.712 -3.855 5.882 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.484 -4.286 3.683 1.00 0.00 N ATOM 0 H GLN A 32 10.287 -0.206 6.146 1.00 0.00 H new ATOM 0 HA GLN A 32 8.627 0.612 3.947 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.155 -1.655 5.899 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.532 -1.494 4.269 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.671 -1.877 3.277 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.529 -1.521 4.764 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.406 -3.900 2.742 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.463 -5.296 3.823 1.00 0.00 H new ATOM 424 N ILE A 33 7.382 0.628 7.007 1.00 0.00 N ATOM 425 CA ILE A 33 6.345 1.209 7.842 1.00 0.00 C ATOM 426 C ILE A 33 6.167 2.684 7.474 1.00 0.00 C ATOM 427 O ILE A 33 5.043 3.182 7.421 1.00 0.00 O ATOM 428 CB ILE A 33 6.658 0.979 9.322 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.531 -0.502 9.685 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.782 1.864 10.211 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.808 -1.014 10.353 1.00 0.00 C ATOM 0 H ILE A 33 8.013 -0.009 7.493 1.00 0.00 H new ATOM 0 HA ILE A 33 5.390 0.717 7.661 1.00 0.00 H new ATOM 0 HB ILE A 33 7.694 1.267 9.501 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.683 -0.644 10.355 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.328 -1.084 8.786 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.024 1.681 11.258 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.965 2.912 9.974 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.732 1.630 10.035 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.691 -2.069 10.601 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.649 -0.893 9.671 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.995 -0.446 11.264 1.00 0.00 H new ATOM 443 N GLN A 34 7.291 3.340 7.228 1.00 0.00 N ATOM 444 CA GLN A 34 7.273 4.747 6.866 1.00 0.00 C ATOM 445 C GLN A 34 6.803 4.917 5.420 1.00 0.00 C ATOM 446 O GLN A 34 5.928 5.735 5.140 1.00 0.00 O ATOM 447 CB GLN A 34 8.648 5.384 7.074 1.00 0.00 C ATOM 448 CG GLN A 34 9.108 5.233 8.525 1.00 0.00 C ATOM 449 CD GLN A 34 8.164 5.967 9.479 1.00 0.00 C ATOM 450 OE1 GLN A 34 7.421 6.856 9.096 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.235 5.548 10.739 1.00 0.00 N ATOM 0 H GLN A 34 8.221 2.923 7.272 1.00 0.00 H new ATOM 0 HA GLN A 34 6.568 5.261 7.519 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.374 4.917 6.408 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.607 6.441 6.810 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.148 4.176 8.789 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.118 5.627 8.633 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.879 4.799 10.992 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.645 5.976 11.453 1.00 0.00 H new ATOM 460 N LYS A 35 7.405 4.130 4.539 1.00 0.00 N ATOM 461 CA LYS A 35 7.059 4.184 3.129 1.00 0.00 C ATOM 462 C LYS A 35 5.553 3.966 2.969 1.00 0.00 C ATOM 463 O LYS A 35 4.959 4.404 1.985 1.00 0.00 O ATOM 464 CB LYS A 35 7.911 3.196 2.330 1.00 0.00 C ATOM 465 CG LYS A 35 8.896 3.932 1.419 1.00 0.00 C ATOM 466 CD LYS A 35 9.525 2.975 0.405 1.00 0.00 C ATOM 467 CE LYS A 35 8.539 2.634 -0.713 1.00 0.00 C ATOM 468 NZ LYS A 35 9.029 1.483 -1.504 1.00 0.00 N ATOM 0 H LYS A 35 8.130 3.452 4.775 1.00 0.00 H new ATOM 0 HA LYS A 35 7.285 5.168 2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.458 2.547 3.013 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.265 2.555 1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.380 4.736 0.894 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.678 4.395 2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.420 3.428 -0.021 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.839 2.061 0.909 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.563 2.401 -0.287 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.404 3.498 -1.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.347 1.265 -2.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.950 1.719 -1.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.135 0.655 -0.883 1.00 0.00 H new ATOM 482 N LEU A 36 4.978 3.289 3.952 1.00 0.00 N ATOM 483 CA LEU A 36 3.552 3.007 3.933 1.00 0.00 C ATOM 484 C LEU A 36 2.818 4.059 4.768 1.00 0.00 C ATOM 485 O LEU A 36 1.863 4.674 4.296 1.00 0.00 O ATOM 486 CB LEU A 36 3.284 1.569 4.381 1.00 0.00 C ATOM 487 CG LEU A 36 3.837 0.470 3.473 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.452 -0.917 3.993 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.395 0.681 2.023 1.00 0.00 C ATOM 0 H LEU A 36 5.473 2.927 4.767 1.00 0.00 H new ATOM 0 HA LEU A 36 3.163 3.077 2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.705 1.436 5.378 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.206 1.432 4.469 1.00 0.00 H new ATOM 0 HG LEU A 36 4.925 0.530 3.490 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.858 -1.680 3.329 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.858 -1.055 4.995 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.366 -1.005 4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.802 -0.115 1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.307 0.664 1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.761 1.644 1.668 1.00 0.00 H new ATOM 501 N VAL A 37 3.291 4.232 5.993 1.00 0.00 N ATOM 502 CA VAL A 37 2.692 5.198 6.898 1.00 0.00 C ATOM 503 C VAL A 37 2.629 6.563 6.210 1.00 0.00 C ATOM 504 O VAL A 37 1.649 7.292 6.358 1.00 0.00 O ATOM 505 CB VAL A 37 3.465 5.228 8.218 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.142 6.495 9.013 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.184 3.974 9.047 1.00 0.00 C ATOM 0 H VAL A 37 4.083 3.719 6.380 1.00 0.00 H new ATOM 0 HA VAL A 37 1.670 4.910 7.143 1.00 0.00 H new ATOM 0 HB VAL A 37 4.529 5.242 7.983 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.704 6.492 9.947 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.417 7.372 8.427 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.075 6.525 9.232 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.746 4.021 9.980 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.118 3.915 9.268 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.487 3.091 8.485 1.00 0.00 H new ATOM 517 N ALA A 38 3.686 6.868 5.472 1.00 0.00 N ATOM 518 CA ALA A 38 3.763 8.133 4.761 1.00 0.00 C ATOM 519 C ALA A 38 2.590 8.236 3.785 1.00 0.00 C ATOM 520 O ALA A 38 2.032 9.315 3.591 1.00 0.00 O ATOM 521 CB ALA A 38 5.118 8.242 4.059 1.00 0.00 C ATOM 0 H ALA A 38 4.497 6.261 5.351 1.00 0.00 H new ATOM 0 HA ALA A 38 3.688 8.970 5.456 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.176 9.191 3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.916 8.193 4.799 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.228 7.420 3.351 1.00 0.00 H new ATOM 527 N MET A 39 2.251 7.099 3.195 1.00 0.00 N ATOM 528 CA MET A 39 1.155 7.048 2.243 1.00 0.00 C ATOM 529 C MET A 39 -0.188 7.276 2.940 1.00 0.00 C ATOM 530 O MET A 39 -1.147 7.727 2.316 1.00 0.00 O ATOM 531 CB MET A 39 1.144 5.685 1.548 1.00 0.00 C ATOM 532 CG MET A 39 2.451 5.448 0.788 1.00 0.00 C ATOM 533 SD MET A 39 2.127 5.346 -0.965 1.00 0.00 S ATOM 534 CE MET A 39 3.205 3.992 -1.401 1.00 0.00 C ATOM 0 H MET A 39 2.716 6.206 3.358 1.00 0.00 H new ATOM 0 HA MET A 39 1.301 7.839 1.508 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.001 4.897 2.287 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.302 5.631 0.857 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.151 6.258 0.990 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.921 4.527 1.134 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.126 3.794 -2.470 1.00 0.00 H new ATOM 0 HE2 MET A 39 4.234 4.253 -1.155 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.914 3.101 -0.844 1.00 0.00 H new ATOM 544 N GLY A 40 -0.213 6.954 4.225 1.00 0.00 N ATOM 545 CA GLY A 40 -1.422 7.118 5.014 1.00 0.00 C ATOM 546 C GLY A 40 -1.904 5.774 5.565 1.00 0.00 C ATOM 547 O GLY A 40 -3.076 5.428 5.430 1.00 0.00 O ATOM 0 H GLY A 40 0.585 6.580 4.739 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.232 7.806 5.838 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.204 7.565 4.400 1.00 0.00 H new ATOM 551 N PHE A 41 -0.974 5.054 6.175 1.00 0.00 N ATOM 552 CA PHE A 41 -1.289 3.756 6.747 1.00 0.00 C ATOM 553 C PHE A 41 -0.813 3.666 8.198 1.00 0.00 C ATOM 554 O PHE A 41 0.138 4.343 8.586 1.00 0.00 O ATOM 555 CB PHE A 41 -0.547 2.708 5.914 1.00 0.00 C ATOM 556 CG PHE A 41 -1.134 2.494 4.517 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.478 2.356 4.358 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.313 2.442 3.435 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.023 2.158 3.062 1.00 0.00 C ATOM 560 CE2 PHE A 41 -0.858 2.243 2.139 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.201 2.105 1.980 1.00 0.00 C ATOM 0 H PHE A 41 -0.003 5.345 6.286 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.367 3.597 6.736 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.496 3.008 5.816 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.557 1.759 6.450 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.130 2.397 5.218 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.754 2.552 3.561 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.090 2.050 2.936 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.205 2.201 1.279 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.615 1.953 0.994 1.00 0.00 H new ATOM 571 N ASP A 42 -1.496 2.825 8.961 1.00 0.00 N ATOM 572 CA ASP A 42 -1.155 2.638 10.361 1.00 0.00 C ATOM 573 C ASP A 42 0.024 1.669 10.469 1.00 0.00 C ATOM 574 O ASP A 42 0.016 0.604 9.853 1.00 0.00 O ATOM 575 CB ASP A 42 -2.329 2.042 11.139 1.00 0.00 C ATOM 576 CG ASP A 42 -2.418 2.471 12.605 1.00 0.00 C ATOM 577 OD1 ASP A 42 -2.761 3.651 12.832 1.00 0.00 O ATOM 578 OD2 ASP A 42 -2.139 1.608 13.466 1.00 0.00 O ATOM 0 H ASP A 42 -2.284 2.265 8.636 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.903 3.612 10.780 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.256 2.320 10.638 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.258 0.955 11.098 1.00 0.00 H new ATOM 583 N ARG A 43 1.010 2.073 11.256 1.00 0.00 N ATOM 584 CA ARG A 43 2.194 1.254 11.453 1.00 0.00 C ATOM 585 C ARG A 43 1.808 -0.225 11.540 1.00 0.00 C ATOM 586 O ARG A 43 2.392 -1.063 10.855 1.00 0.00 O ATOM 587 CB ARG A 43 2.936 1.655 12.729 1.00 0.00 C ATOM 588 CG ARG A 43 4.136 0.739 12.978 1.00 0.00 C ATOM 589 CD ARG A 43 5.252 1.484 13.712 1.00 0.00 C ATOM 590 NE ARG A 43 6.498 0.687 13.682 1.00 0.00 N ATOM 591 CZ ARG A 43 7.582 0.958 14.422 1.00 0.00 C ATOM 592 NH1 ARG A 43 7.579 2.009 15.254 1.00 0.00 N ATOM 593 NH2 ARG A 43 8.669 0.180 14.330 1.00 0.00 N ATOM 0 H ARG A 43 1.013 2.957 11.765 1.00 0.00 H new ATOM 0 HA ARG A 43 2.852 1.413 10.599 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.274 2.688 12.648 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.256 1.608 13.579 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.823 -0.124 13.565 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.511 0.359 12.028 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.420 2.455 13.246 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.956 1.673 14.744 1.00 0.00 H new ATOM 0 HE ARG A 43 6.534 -0.120 13.059 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.752 2.602 15.324 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.404 2.216 15.817 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.672 -0.619 13.696 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.494 0.387 14.894 1.00 0.00 H new ATOM 607 N THR A 44 0.827 -0.498 12.387 1.00 0.00 N ATOM 608 CA THR A 44 0.356 -1.861 12.572 1.00 0.00 C ATOM 609 C THR A 44 -0.064 -2.466 11.231 1.00 0.00 C ATOM 610 O THR A 44 0.486 -3.481 10.805 1.00 0.00 O ATOM 611 CB THR A 44 -0.770 -1.835 13.607 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.107 -1.546 14.835 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.389 -3.216 13.833 1.00 0.00 C ATOM 0 H THR A 44 0.345 0.201 12.953 1.00 0.00 H new ATOM 0 HA THR A 44 1.149 -2.507 12.950 1.00 0.00 H new ATOM 0 HB THR A 44 -1.544 -1.139 13.284 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.764 -1.509 15.561 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.183 -3.142 14.576 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.803 -3.587 12.896 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.622 -3.905 14.188 1.00 0.00 H new ATOM 621 N GLN A 45 -1.034 -1.818 10.604 1.00 0.00 N ATOM 622 CA GLN A 45 -1.534 -2.280 9.320 1.00 0.00 C ATOM 623 C GLN A 45 -0.372 -2.693 8.415 1.00 0.00 C ATOM 624 O GLN A 45 -0.440 -3.719 7.740 1.00 0.00 O ATOM 625 CB GLN A 45 -2.397 -1.209 8.650 1.00 0.00 C ATOM 626 CG GLN A 45 -3.648 -0.914 9.481 1.00 0.00 C ATOM 627 CD GLN A 45 -4.915 -1.070 8.639 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.711 -1.975 8.830 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.058 -0.141 7.698 1.00 0.00 N ATOM 0 H GLN A 45 -1.487 -0.977 10.961 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.164 -3.153 9.490 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.816 -0.295 8.524 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.688 -1.542 7.654 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.689 -1.590 10.335 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.594 0.099 9.879 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.354 0.590 7.591 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.872 -0.159 7.083 1.00 0.00 H new ATOM 638 N VAL A 46 0.668 -1.872 8.430 1.00 0.00 N ATOM 639 CA VAL A 46 1.844 -2.139 7.618 1.00 0.00 C ATOM 640 C VAL A 46 2.481 -3.455 8.069 1.00 0.00 C ATOM 641 O VAL A 46 2.642 -4.376 7.269 1.00 0.00 O ATOM 642 CB VAL A 46 2.808 -0.953 7.689 1.00 0.00 C ATOM 643 CG1 VAL A 46 4.038 -1.194 6.810 1.00 0.00 C ATOM 644 CG2 VAL A 46 2.105 0.349 7.302 1.00 0.00 C ATOM 0 H VAL A 46 0.721 -1.022 8.991 1.00 0.00 H new ATOM 0 HA VAL A 46 1.567 -2.254 6.570 1.00 0.00 H new ATOM 0 HB VAL A 46 3.146 -0.857 8.721 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.707 -0.336 6.878 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.559 -2.089 7.151 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.725 -1.328 5.775 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.813 1.176 7.361 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.725 0.268 6.284 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.276 0.532 7.985 1.00 0.00 H new ATOM 654 N GLU A 47 2.825 -3.502 9.347 1.00 0.00 N ATOM 655 CA GLU A 47 3.441 -4.690 9.913 1.00 0.00 C ATOM 656 C GLU A 47 2.555 -5.914 9.671 1.00 0.00 C ATOM 657 O GLU A 47 3.005 -6.908 9.105 1.00 0.00 O ATOM 658 CB GLU A 47 3.723 -4.503 11.405 1.00 0.00 C ATOM 659 CG GLU A 47 4.773 -3.414 11.633 1.00 0.00 C ATOM 660 CD GLU A 47 5.566 -3.676 12.915 1.00 0.00 C ATOM 661 OE1 GLU A 47 6.488 -4.518 12.850 1.00 0.00 O ATOM 662 OE2 GLU A 47 5.232 -3.030 13.932 1.00 0.00 O ATOM 0 H GLU A 47 2.689 -2.736 10.007 1.00 0.00 H new ATOM 0 HA GLU A 47 4.396 -4.853 9.414 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.801 -4.238 11.922 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.070 -5.443 11.834 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.453 -3.376 10.782 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.285 -2.441 11.695 1.00 0.00 H new ATOM 669 N VAL A 48 1.311 -5.800 10.114 1.00 0.00 N ATOM 670 CA VAL A 48 0.358 -6.885 9.952 1.00 0.00 C ATOM 671 C VAL A 48 0.403 -7.388 8.508 1.00 0.00 C ATOM 672 O VAL A 48 0.637 -8.571 8.265 1.00 0.00 O ATOM 673 CB VAL A 48 -1.037 -6.424 10.381 1.00 0.00 C ATOM 674 CG1 VAL A 48 -2.109 -7.407 9.905 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.107 -6.228 11.897 1.00 0.00 C ATOM 0 H VAL A 48 0.942 -4.974 10.584 1.00 0.00 H new ATOM 0 HA VAL A 48 0.622 -7.724 10.596 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.232 -5.461 9.909 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.091 -7.056 10.223 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.083 -7.476 8.817 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.918 -8.390 10.335 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.109 -5.900 12.176 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.881 -7.170 12.396 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.381 -5.474 12.200 1.00 0.00 H new ATOM 685 N ALA A 49 0.176 -6.463 7.586 1.00 0.00 N ATOM 686 CA ALA A 49 0.189 -6.798 6.172 1.00 0.00 C ATOM 687 C ALA A 49 1.557 -7.372 5.800 1.00 0.00 C ATOM 688 O ALA A 49 1.660 -8.531 5.401 1.00 0.00 O ATOM 689 CB ALA A 49 -0.165 -5.557 5.351 1.00 0.00 C ATOM 0 H ALA A 49 -0.018 -5.483 7.791 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.559 -7.560 5.951 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.155 -5.808 4.290 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.158 -5.206 5.632 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.566 -4.772 5.545 1.00 0.00 H new ATOM 695 N LEU A 50 2.574 -6.535 5.944 1.00 0.00 N ATOM 696 CA LEU A 50 3.931 -6.945 5.628 1.00 0.00 C ATOM 697 C LEU A 50 4.139 -8.394 6.074 1.00 0.00 C ATOM 698 O LEU A 50 4.905 -9.133 5.459 1.00 0.00 O ATOM 699 CB LEU A 50 4.941 -5.966 6.229 1.00 0.00 C ATOM 700 CG LEU A 50 5.393 -4.824 5.317 1.00 0.00 C ATOM 701 CD1 LEU A 50 6.160 -3.762 6.107 1.00 0.00 C ATOM 702 CD2 LEU A 50 6.205 -5.356 4.134 1.00 0.00 C ATOM 0 H LEU A 50 2.485 -5.574 6.275 1.00 0.00 H new ATOM 0 HA LEU A 50 4.096 -6.916 4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.506 -5.534 7.130 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.822 -6.528 6.538 1.00 0.00 H new ATOM 0 HG LEU A 50 4.505 -4.342 4.908 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.470 -2.962 5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.517 -3.353 6.886 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.041 -4.214 6.564 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.514 -4.524 3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.088 -5.878 4.504 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.593 -6.046 3.553 1.00 0.00 H new ATOM 714 N ALA A 51 3.442 -8.756 7.141 1.00 0.00 N ATOM 715 CA ALA A 51 3.541 -10.103 7.678 1.00 0.00 C ATOM 716 C ALA A 51 2.913 -11.088 6.689 1.00 0.00 C ATOM 717 O ALA A 51 3.574 -12.017 6.229 1.00 0.00 O ATOM 718 CB ALA A 51 2.875 -10.154 9.054 1.00 0.00 C ATOM 0 H ALA A 51 2.806 -8.140 7.648 1.00 0.00 H new ATOM 0 HA ALA A 51 4.585 -10.388 7.810 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.949 -11.164 9.457 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.376 -9.457 9.727 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.825 -9.877 8.960 1.00 0.00 H new ATOM 724 N ALA A 52 1.643 -10.850 6.392 1.00 0.00 N ATOM 725 CA ALA A 52 0.919 -11.705 5.467 1.00 0.00 C ATOM 726 C ALA A 52 1.527 -11.568 4.070 1.00 0.00 C ATOM 727 O ALA A 52 1.435 -12.486 3.256 1.00 0.00 O ATOM 728 CB ALA A 52 -0.567 -11.342 5.494 1.00 0.00 C ATOM 0 H ALA A 52 1.098 -10.078 6.776 1.00 0.00 H new ATOM 0 HA ALA A 52 1.005 -12.751 5.763 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.111 -11.983 4.800 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.958 -11.484 6.502 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.692 -10.300 5.200 1.00 0.00 H new ATOM 734 N ALA A 53 2.137 -10.415 3.835 1.00 0.00 N ATOM 735 CA ALA A 53 2.760 -10.146 2.550 1.00 0.00 C ATOM 736 C ALA A 53 4.050 -10.961 2.434 1.00 0.00 C ATOM 737 O ALA A 53 4.548 -11.188 1.333 1.00 0.00 O ATOM 738 CB ALA A 53 3.006 -8.643 2.406 1.00 0.00 C ATOM 0 H ALA A 53 2.213 -9.657 4.513 1.00 0.00 H new ATOM 0 HA ALA A 53 2.103 -10.448 1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.473 -8.442 1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.056 -8.111 2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.664 -8.304 3.206 1.00 0.00 H new ATOM 744 N ASP A 54 4.554 -11.380 3.586 1.00 0.00 N ATOM 745 CA ASP A 54 5.776 -12.165 3.627 1.00 0.00 C ATOM 746 C ASP A 54 6.977 -11.241 3.417 1.00 0.00 C ATOM 747 O ASP A 54 7.991 -11.654 2.856 1.00 0.00 O ATOM 748 CB ASP A 54 5.791 -13.219 2.519 1.00 0.00 C ATOM 749 CG ASP A 54 6.197 -14.624 2.968 1.00 0.00 C ATOM 750 OD1 ASP A 54 5.619 -15.088 3.974 1.00 0.00 O ATOM 751 OD2 ASP A 54 7.078 -15.202 2.295 1.00 0.00 O ATOM 0 H ASP A 54 4.138 -11.190 4.498 1.00 0.00 H new ATOM 0 HA ASP A 54 5.826 -12.661 4.596 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.798 -13.269 2.073 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.476 -12.892 1.736 1.00 0.00 H new ATOM 756 N ASP A 55 6.824 -10.009 3.880 1.00 0.00 N ATOM 757 CA ASP A 55 7.884 -9.024 3.750 1.00 0.00 C ATOM 758 C ASP A 55 7.841 -8.418 2.346 1.00 0.00 C ATOM 759 O ASP A 55 8.844 -7.896 1.861 1.00 0.00 O ATOM 760 CB ASP A 55 9.259 -9.665 3.947 1.00 0.00 C ATOM 761 CG ASP A 55 10.359 -8.708 4.410 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.018 -7.531 4.661 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.515 -9.173 4.503 1.00 0.00 O ATOM 0 H ASP A 55 5.982 -9.671 4.346 1.00 0.00 H new ATOM 0 HA ASP A 55 7.730 -8.260 4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.167 -10.469 4.677 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.568 -10.122 3.007 1.00 0.00 H new ATOM 768 N ASP A 56 6.670 -8.507 1.732 1.00 0.00 N ATOM 769 CA ASP A 56 6.484 -7.974 0.394 1.00 0.00 C ATOM 770 C ASP A 56 5.637 -6.702 0.469 1.00 0.00 C ATOM 771 O ASP A 56 4.451 -6.760 0.793 1.00 0.00 O ATOM 772 CB ASP A 56 5.753 -8.976 -0.502 1.00 0.00 C ATOM 773 CG ASP A 56 6.296 -9.084 -1.928 1.00 0.00 C ATOM 774 OD1 ASP A 56 6.140 -8.091 -2.671 1.00 0.00 O ATOM 775 OD2 ASP A 56 6.854 -10.157 -2.244 1.00 0.00 O ATOM 0 H ASP A 56 5.840 -8.941 2.137 1.00 0.00 H new ATOM 0 HA ASP A 56 7.468 -7.766 -0.025 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.801 -9.960 -0.036 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.700 -8.697 -0.550 1.00 0.00 H new ATOM 780 N LEU A 57 6.278 -5.583 0.165 1.00 0.00 N ATOM 781 CA LEU A 57 5.598 -4.299 0.195 1.00 0.00 C ATOM 782 C LEU A 57 4.517 -4.275 -0.888 1.00 0.00 C ATOM 783 O LEU A 57 3.351 -4.010 -0.600 1.00 0.00 O ATOM 784 CB LEU A 57 6.608 -3.155 0.082 1.00 0.00 C ATOM 785 CG LEU A 57 6.774 -2.282 1.327 1.00 0.00 C ATOM 786 CD1 LEU A 57 8.180 -1.681 1.391 1.00 0.00 C ATOM 787 CD2 LEU A 57 5.687 -1.208 1.393 1.00 0.00 C ATOM 0 H LEU A 57 7.261 -5.539 -0.103 1.00 0.00 H new ATOM 0 HA LEU A 57 5.095 -4.156 1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.580 -3.578 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 57 6.311 -2.515 -0.749 1.00 0.00 H new ATOM 0 HG LEU A 57 6.654 -2.914 2.207 1.00 0.00 H new ATOM 0 HD11 LEU A 57 8.272 -1.065 2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 57 8.917 -2.483 1.426 1.00 0.00 H new ATOM 0 HD13 LEU A 57 8.354 -1.067 0.508 1.00 0.00 H new ATOM 0 HD21 LEU A 57 5.829 -0.602 2.288 1.00 0.00 H new ATOM 0 HD22 LEU A 57 5.750 -0.572 0.510 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.707 -1.684 1.429 1.00 0.00 H new ATOM 799 N THR A 58 4.943 -4.554 -2.111 1.00 0.00 N ATOM 800 CA THR A 58 4.026 -4.567 -3.238 1.00 0.00 C ATOM 801 C THR A 58 2.679 -5.162 -2.823 1.00 0.00 C ATOM 802 O THR A 58 1.636 -4.537 -3.008 1.00 0.00 O ATOM 803 CB THR A 58 4.697 -5.325 -4.385 1.00 0.00 C ATOM 804 OG1 THR A 58 5.631 -4.391 -4.919 1.00 0.00 O ATOM 805 CG2 THR A 58 3.739 -5.600 -5.546 1.00 0.00 C ATOM 0 H THR A 58 5.911 -4.773 -2.346 1.00 0.00 H new ATOM 0 HA THR A 58 3.807 -3.556 -3.581 1.00 0.00 H new ATOM 0 HB THR A 58 5.095 -6.269 -4.012 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.112 -4.801 -5.668 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.266 -6.140 -6.333 1.00 0.00 H new ATOM 0 HG22 THR A 58 2.901 -6.201 -5.192 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.366 -4.655 -5.942 1.00 0.00 H new ATOM 813 N VAL A 59 2.745 -6.364 -2.269 1.00 0.00 N ATOM 814 CA VAL A 59 1.543 -7.051 -1.826 1.00 0.00 C ATOM 815 C VAL A 59 0.961 -6.320 -0.614 1.00 0.00 C ATOM 816 O VAL A 59 -0.230 -6.015 -0.581 1.00 0.00 O ATOM 817 CB VAL A 59 1.855 -8.522 -1.544 1.00 0.00 C ATOM 818 CG1 VAL A 59 0.589 -9.284 -1.148 1.00 0.00 C ATOM 819 CG2 VAL A 59 2.537 -9.178 -2.746 1.00 0.00 C ATOM 0 H VAL A 59 3.612 -6.880 -2.117 1.00 0.00 H new ATOM 0 HA VAL A 59 0.785 -7.038 -2.609 1.00 0.00 H new ATOM 0 HB VAL A 59 2.547 -8.563 -0.703 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.838 -10.327 -0.953 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.162 -8.839 -0.249 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -0.137 -9.230 -1.959 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.748 -10.223 -2.519 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.880 -9.121 -3.613 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.470 -8.658 -2.963 1.00 0.00 H new ATOM 829 N ALA A 60 1.829 -6.060 0.353 1.00 0.00 N ATOM 830 CA ALA A 60 1.416 -5.371 1.564 1.00 0.00 C ATOM 831 C ALA A 60 0.578 -4.148 1.189 1.00 0.00 C ATOM 832 O ALA A 60 -0.562 -4.013 1.632 1.00 0.00 O ATOM 833 CB ALA A 60 2.651 -5.001 2.388 1.00 0.00 C ATOM 0 H ALA A 60 2.816 -6.314 0.322 1.00 0.00 H new ATOM 0 HA ALA A 60 0.795 -6.020 2.181 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.341 -4.484 3.296 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.196 -5.907 2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.297 -4.348 1.802 1.00 0.00 H new ATOM 839 N VAL A 61 1.174 -3.288 0.376 1.00 0.00 N ATOM 840 CA VAL A 61 0.496 -2.080 -0.063 1.00 0.00 C ATOM 841 C VAL A 61 -0.960 -2.411 -0.397 1.00 0.00 C ATOM 842 O VAL A 61 -1.878 -1.761 0.102 1.00 0.00 O ATOM 843 CB VAL A 61 1.251 -1.455 -1.238 1.00 0.00 C ATOM 844 CG1 VAL A 61 0.503 -0.238 -1.785 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.680 -1.085 -0.836 1.00 0.00 C ATOM 0 H VAL A 61 2.119 -3.404 0.010 1.00 0.00 H new ATOM 0 HA VAL A 61 0.486 -1.336 0.733 1.00 0.00 H new ATOM 0 HB VAL A 61 1.308 -2.198 -2.033 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.061 0.187 -2.619 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.486 -0.542 -2.128 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.400 0.510 -0.999 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.195 -0.643 -1.689 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.653 -0.367 -0.016 1.00 0.00 H new ATOM 0 HG23 VAL A 61 3.212 -1.981 -0.516 1.00 0.00 H new ATOM 855 N GLU A 62 -1.127 -3.421 -1.238 1.00 0.00 N ATOM 856 CA GLU A 62 -2.456 -3.845 -1.644 1.00 0.00 C ATOM 857 C GLU A 62 -3.320 -4.132 -0.414 1.00 0.00 C ATOM 858 O GLU A 62 -4.502 -3.791 -0.388 1.00 0.00 O ATOM 859 CB GLU A 62 -2.385 -5.067 -2.561 1.00 0.00 C ATOM 860 CG GLU A 62 -1.657 -4.733 -3.865 1.00 0.00 C ATOM 861 CD GLU A 62 -2.536 -3.880 -4.781 1.00 0.00 C ATOM 862 OE1 GLU A 62 -3.355 -4.486 -5.506 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.371 -2.642 -4.735 1.00 0.00 O ATOM 0 H GLU A 62 -0.364 -3.958 -1.649 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.918 -3.035 -2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.869 -5.880 -2.050 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.393 -5.419 -2.783 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.732 -4.200 -3.643 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.379 -5.654 -4.377 1.00 0.00 H new ATOM 870 N ILE A 63 -2.697 -4.755 0.575 1.00 0.00 N ATOM 871 CA ILE A 63 -3.395 -5.091 1.805 1.00 0.00 C ATOM 872 C ILE A 63 -3.754 -3.805 2.550 1.00 0.00 C ATOM 873 O ILE A 63 -4.892 -3.631 2.984 1.00 0.00 O ATOM 874 CB ILE A 63 -2.569 -6.075 2.637 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.575 -7.468 2.005 1.00 0.00 C ATOM 876 CG2 ILE A 63 -3.050 -6.102 4.089 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.413 -8.314 2.530 1.00 0.00 C ATOM 0 H ILE A 63 -1.717 -5.036 0.550 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.332 -5.603 1.585 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.535 -5.731 2.646 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.520 -7.966 2.223 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.504 -7.380 0.921 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.447 -6.809 4.659 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.951 -5.107 4.524 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.095 -6.409 4.120 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.441 -9.299 2.065 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.469 -7.825 2.289 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.500 -8.421 3.611 1.00 0.00 H new ATOM 889 N LEU A 64 -2.762 -2.935 2.677 1.00 0.00 N ATOM 890 CA LEU A 64 -2.959 -1.670 3.363 1.00 0.00 C ATOM 891 C LEU A 64 -4.115 -0.913 2.705 1.00 0.00 C ATOM 892 O LEU A 64 -4.992 -0.393 3.393 1.00 0.00 O ATOM 893 CB LEU A 64 -1.652 -0.876 3.409 1.00 0.00 C ATOM 894 CG LEU A 64 -0.609 -1.360 4.419 1.00 0.00 C ATOM 895 CD1 LEU A 64 -0.688 -0.556 5.718 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.742 -2.864 4.667 1.00 0.00 C ATOM 0 H LEU A 64 -1.819 -3.082 2.316 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.239 -1.840 4.403 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.203 -0.895 2.416 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.889 0.164 3.632 1.00 0.00 H new ATOM 0 HG LEU A 64 0.381 -1.190 3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 64 0.064 -0.921 6.418 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.505 0.497 5.506 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.679 -0.671 6.157 1.00 0.00 H new ATOM 0 HD21 LEU A 64 0.011 -3.182 5.388 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.735 -3.082 5.059 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.596 -3.402 3.730 1.00 0.00 H new ATOM 908 N MET A 65 -4.078 -0.875 1.381 1.00 0.00 N ATOM 909 CA MET A 65 -5.112 -0.191 0.623 1.00 0.00 C ATOM 910 C MET A 65 -6.503 -0.694 1.014 1.00 0.00 C ATOM 911 O MET A 65 -7.359 0.089 1.421 1.00 0.00 O ATOM 912 CB MET A 65 -4.886 -0.422 -0.872 1.00 0.00 C ATOM 913 CG MET A 65 -3.652 0.337 -1.364 1.00 0.00 C ATOM 914 SD MET A 65 -4.149 1.693 -2.414 1.00 0.00 S ATOM 915 CE MET A 65 -2.643 2.653 -2.413 1.00 0.00 C ATOM 0 H MET A 65 -3.348 -1.307 0.814 1.00 0.00 H new ATOM 0 HA MET A 65 -5.056 0.874 0.847 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.762 -1.488 -1.064 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.764 -0.097 -1.431 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.084 0.714 -0.514 1.00 0.00 H new ATOM 0 HG3 MET A 65 -2.995 -0.337 -1.913 1.00 0.00 H new ATOM 0 HE1 MET A 65 -2.779 3.544 -3.026 1.00 0.00 H new ATOM 0 HE2 MET A 65 -2.401 2.949 -1.392 1.00 0.00 H new ATOM 0 HE3 MET A 65 -1.829 2.053 -2.820 1.00 0.00 H new