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= -9.42! C(o=-9.4!,f=-19!) USER MOD Single : A 34 GLN : amide:sc= -0.696 K(o=-0.7,f=-2.2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -124:sc= -0.317 (180deg=-1.04) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc=-0.00591 X(o=-0.0059,f=-0.1) 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 11.192 -0.997 8.860 1.00 0.00 N ATOM 378 CA GLU A 30 10.951 0.430 8.990 1.00 0.00 C ATOM 379 C GLU A 30 10.778 1.067 7.610 1.00 0.00 C ATOM 380 O GLU A 30 9.766 1.715 7.344 1.00 0.00 O ATOM 381 CB GLU A 30 12.080 1.108 9.769 1.00 0.00 C ATOM 382 CG GLU A 30 11.654 1.401 11.209 1.00 0.00 C ATOM 383 CD GLU A 30 12.275 0.396 12.181 1.00 0.00 C ATOM 384 OE1 GLU A 30 13.439 0.012 11.932 1.00 0.00 O ATOM 385 OE2 GLU A 30 11.573 0.035 13.150 1.00 0.00 O ATOM 0 HA GLU A 30 10.029 0.573 9.553 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.962 0.467 9.770 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.362 2.037 9.273 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.957 2.412 11.483 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.567 1.362 11.285 1.00 0.00 H new ATOM 392 N GLU A 31 11.780 0.862 6.768 1.00 0.00 N ATOM 393 CA GLU A 31 11.751 1.408 5.422 1.00 0.00 C ATOM 394 C GLU A 31 10.341 1.303 4.837 1.00 0.00 C ATOM 395 O GLU A 31 9.809 2.279 4.311 1.00 0.00 O ATOM 396 CB GLU A 31 12.771 0.707 4.524 1.00 0.00 C ATOM 397 CG GLU A 31 13.951 1.629 4.209 1.00 0.00 C ATOM 398 CD GLU A 31 14.977 1.612 5.344 1.00 0.00 C ATOM 399 OE1 GLU A 31 15.709 0.602 5.432 1.00 0.00 O ATOM 400 OE2 GLU A 31 15.007 2.609 6.097 1.00 0.00 O ATOM 0 H GLU A 31 12.618 0.325 6.992 1.00 0.00 H new ATOM 0 HA GLU A 31 12.025 2.462 5.472 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.132 -0.197 5.015 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.291 0.396 3.596 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.426 1.314 3.280 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.591 2.646 4.054 1.00 0.00 H new ATOM 407 N GLN A 32 9.776 0.110 4.949 1.00 0.00 N ATOM 408 CA GLN A 32 8.438 -0.135 4.438 1.00 0.00 C ATOM 409 C GLN A 32 7.399 0.577 5.306 1.00 0.00 C ATOM 410 O GLN A 32 6.624 1.393 4.809 1.00 0.00 O ATOM 411 CB GLN A 32 8.148 -1.635 4.357 1.00 0.00 C ATOM 412 CG GLN A 32 9.337 -2.392 3.761 1.00 0.00 C ATOM 413 CD GLN A 32 9.888 -1.666 2.531 1.00 0.00 C ATOM 414 OE1 GLN A 32 10.295 -0.517 2.587 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.878 -2.399 1.421 1.00 0.00 N ATOM 0 H GLN A 32 10.220 -0.697 5.386 1.00 0.00 H new ATOM 0 HA GLN A 32 8.377 0.269 3.427 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.929 -2.021 5.353 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.261 -1.805 3.747 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.122 -2.492 4.511 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.029 -3.401 3.485 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.523 -3.355 1.444 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.225 -2.005 0.547 1.00 0.00 H new ATOM 424 N ILE A 33 7.417 0.243 6.588 1.00 0.00 N ATOM 425 CA ILE A 33 6.486 0.841 7.530 1.00 0.00 C ATOM 426 C ILE A 33 6.365 2.339 7.241 1.00 0.00 C ATOM 427 O ILE A 33 5.270 2.898 7.286 1.00 0.00 O ATOM 428 CB ILE A 33 6.901 0.524 8.968 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.660 -0.951 9.296 1.00 0.00 C ATOM 430 CG2 ILE A 33 6.198 1.454 9.959 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.971 -1.655 9.650 1.00 0.00 C ATOM 0 H ILE A 33 8.061 -0.434 6.996 1.00 0.00 H new ATOM 0 HA ILE A 33 5.492 0.411 7.407 1.00 0.00 H new ATOM 0 HB ILE A 33 7.972 0.704 9.062 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.963 -1.033 10.130 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.196 -1.446 8.443 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.510 1.208 10.974 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.463 2.488 9.739 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.119 1.330 9.872 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.772 -2.702 9.879 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.657 -1.593 8.805 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.420 -1.173 10.518 1.00 0.00 H new ATOM 443 N GLN A 34 7.506 2.946 6.950 1.00 0.00 N ATOM 444 CA GLN A 34 7.543 4.368 6.653 1.00 0.00 C ATOM 445 C GLN A 34 6.988 4.633 5.252 1.00 0.00 C ATOM 446 O GLN A 34 6.281 5.616 5.036 1.00 0.00 O ATOM 447 CB GLN A 34 8.962 4.922 6.794 1.00 0.00 C ATOM 448 CG GLN A 34 9.504 4.688 8.206 1.00 0.00 C ATOM 449 CD GLN A 34 8.641 5.399 9.249 1.00 0.00 C ATOM 450 OE1 GLN A 34 7.854 6.281 8.945 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.832 4.969 10.493 1.00 0.00 N ATOM 0 H GLN A 34 8.412 2.479 6.914 1.00 0.00 H new ATOM 0 HA GLN A 34 6.913 4.886 7.376 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.617 4.444 6.065 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.963 5.989 6.572 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.529 3.619 8.417 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.530 5.050 8.270 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.507 4.227 10.678 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.304 5.381 11.262 1.00 0.00 H new ATOM 460 N LYS A 35 7.329 3.738 4.337 1.00 0.00 N ATOM 461 CA LYS A 35 6.874 3.862 2.962 1.00 0.00 C ATOM 462 C LYS A 35 5.346 3.787 2.927 1.00 0.00 C ATOM 463 O LYS A 35 4.715 4.335 2.025 1.00 0.00 O ATOM 464 CB LYS A 35 7.561 2.823 2.074 1.00 0.00 C ATOM 465 CG LYS A 35 8.509 3.493 1.079 1.00 0.00 C ATOM 466 CD LYS A 35 9.451 2.469 0.442 1.00 0.00 C ATOM 467 CE LYS A 35 9.416 2.566 -1.084 1.00 0.00 C ATOM 468 NZ LYS A 35 10.720 3.036 -1.604 1.00 0.00 N ATOM 0 H LYS A 35 7.915 2.924 4.520 1.00 0.00 H new ATOM 0 HA LYS A 35 7.156 4.832 2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.117 2.120 2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.809 2.247 1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.931 3.993 0.302 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.092 4.261 1.588 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.468 2.635 0.797 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.165 1.464 0.753 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.177 1.592 -1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.626 3.251 -1.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.679 3.096 -2.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.932 3.975 -1.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.466 2.367 -1.325 1.00 0.00 H new ATOM 482 N LEU A 36 4.796 3.104 3.920 1.00 0.00 N ATOM 483 CA LEU A 36 3.354 2.950 4.014 1.00 0.00 C ATOM 484 C LEU A 36 2.794 4.006 4.969 1.00 0.00 C ATOM 485 O LEU A 36 1.862 4.731 4.622 1.00 0.00 O ATOM 486 CB LEU A 36 2.992 1.516 4.403 1.00 0.00 C ATOM 487 CG LEU A 36 3.451 0.422 3.436 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.101 -0.967 3.973 1.00 0.00 C ATOM 489 CD2 LEU A 36 2.882 0.655 2.035 1.00 0.00 C ATOM 0 H LEU A 36 5.323 2.651 4.667 1.00 0.00 H new ATOM 0 HA LEU A 36 2.889 3.119 3.043 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.419 1.308 5.384 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.909 1.451 4.506 1.00 0.00 H new ATOM 0 HG LEU A 36 4.537 0.471 3.355 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.438 -1.726 3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.594 -1.121 4.933 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.022 -1.046 4.102 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.223 -0.136 1.367 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.793 0.648 2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.224 1.619 1.659 1.00 0.00 H new ATOM 501 N VAL A 37 3.386 4.061 6.153 1.00 0.00 N ATOM 502 CA VAL A 37 2.957 5.016 7.161 1.00 0.00 C ATOM 503 C VAL A 37 3.003 6.427 6.571 1.00 0.00 C ATOM 504 O VAL A 37 2.242 7.301 6.983 1.00 0.00 O ATOM 505 CB VAL A 37 3.813 4.866 8.421 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.583 6.035 9.381 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.542 3.528 9.111 1.00 0.00 C ATOM 0 H VAL A 37 4.159 3.460 6.437 1.00 0.00 H new ATOM 0 HA VAL A 37 1.927 4.821 7.459 1.00 0.00 H new ATOM 0 HB VAL A 37 4.860 4.881 8.119 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.203 5.905 10.268 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.849 6.969 8.887 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.533 6.065 9.673 1.00 0.00 H new ATOM 0 HG21 VAL A 37 4.163 3.446 10.003 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.491 3.471 9.394 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.779 2.712 8.428 1.00 0.00 H new ATOM 517 N ALA A 38 3.904 6.606 5.616 1.00 0.00 N ATOM 518 CA ALA A 38 4.059 7.896 4.966 1.00 0.00 C ATOM 519 C ALA A 38 2.934 8.087 3.946 1.00 0.00 C ATOM 520 O ALA A 38 2.472 9.206 3.729 1.00 0.00 O ATOM 521 CB ALA A 38 5.446 7.982 4.326 1.00 0.00 C ATOM 0 H ALA A 38 4.534 5.879 5.277 1.00 0.00 H new ATOM 0 HA ALA A 38 3.985 8.704 5.694 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.562 8.950 3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.210 7.869 5.096 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.556 7.188 3.587 1.00 0.00 H new ATOM 527 N MET A 39 2.526 6.977 3.348 1.00 0.00 N ATOM 528 CA MET A 39 1.464 7.009 2.357 1.00 0.00 C ATOM 529 C MET A 39 0.123 7.367 3.001 1.00 0.00 C ATOM 530 O MET A 39 -0.769 7.892 2.336 1.00 0.00 O ATOM 531 CB MET A 39 1.356 5.640 1.681 1.00 0.00 C ATOM 532 CG MET A 39 2.477 5.445 0.658 1.00 0.00 C ATOM 533 SD MET A 39 2.640 3.713 0.255 1.00 0.00 S ATOM 534 CE MET A 39 4.103 3.769 -0.766 1.00 0.00 C ATOM 0 H MET A 39 2.912 6.051 3.531 1.00 0.00 H new ATOM 0 HA MET A 39 1.706 7.772 1.617 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.405 4.853 2.434 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.388 5.549 1.188 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.262 6.018 -0.244 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.417 5.824 1.059 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.886 3.326 -1.738 1.00 0.00 H new ATOM 0 HE2 MET A 39 4.413 4.805 -0.900 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.905 3.210 -0.284 1.00 0.00 H new ATOM 544 N GLY A 40 0.022 7.068 4.288 1.00 0.00 N ATOM 545 CA GLY A 40 -1.195 7.352 5.029 1.00 0.00 C ATOM 546 C GLY A 40 -1.784 6.072 5.627 1.00 0.00 C ATOM 547 O GLY A 40 -2.984 5.827 5.517 1.00 0.00 O ATOM 0 H GLY A 40 0.763 6.632 4.836 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.982 8.065 5.825 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.926 7.819 4.369 1.00 0.00 H new ATOM 551 N PHE A 41 -0.912 5.291 6.247 1.00 0.00 N ATOM 552 CA PHE A 41 -1.331 4.043 6.862 1.00 0.00 C ATOM 553 C PHE A 41 -0.797 3.930 8.291 1.00 0.00 C ATOM 554 O PHE A 41 0.133 4.641 8.668 1.00 0.00 O ATOM 555 CB PHE A 41 -0.742 2.909 6.019 1.00 0.00 C ATOM 556 CG PHE A 41 -1.520 2.620 4.735 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.850 2.340 4.794 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.883 2.642 3.534 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.573 2.071 3.601 1.00 0.00 C ATOM 560 CE2 PHE A 41 -1.605 2.373 2.341 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.935 2.093 2.400 1.00 0.00 C ATOM 0 H PHE A 41 0.083 5.498 6.337 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.419 3.996 6.904 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.287 3.159 5.760 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.707 2.002 6.622 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.356 2.322 5.748 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.173 2.864 3.487 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.629 1.849 3.648 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.098 2.391 1.387 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.484 1.888 1.493 1.00 0.00 H new ATOM 571 N ASP A 42 -1.410 3.031 9.048 1.00 0.00 N ATOM 572 CA ASP A 42 -1.008 2.816 10.428 1.00 0.00 C ATOM 573 C ASP A 42 0.063 1.725 10.479 1.00 0.00 C ATOM 574 O ASP A 42 -0.031 0.724 9.769 1.00 0.00 O ATOM 575 CB ASP A 42 -2.192 2.356 11.281 1.00 0.00 C ATOM 576 CG ASP A 42 -2.146 2.801 12.744 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.484 2.091 13.532 1.00 0.00 O ATOM 578 OD2 ASP A 42 -2.774 3.840 13.041 1.00 0.00 O ATOM 0 H ASP A 42 -2.182 2.444 8.732 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.626 3.759 10.819 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.112 2.731 10.832 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.242 1.268 11.249 1.00 0.00 H new ATOM 583 N ARG A 43 1.057 1.955 11.324 1.00 0.00 N ATOM 584 CA ARG A 43 2.145 1.004 11.477 1.00 0.00 C ATOM 585 C ARG A 43 1.593 -0.418 11.602 1.00 0.00 C ATOM 586 O ARG A 43 2.021 -1.319 10.881 1.00 0.00 O ATOM 587 CB ARG A 43 2.989 1.326 12.711 1.00 0.00 C ATOM 588 CG ARG A 43 4.290 0.520 12.712 1.00 0.00 C ATOM 589 CD ARG A 43 5.474 1.390 13.138 1.00 0.00 C ATOM 590 NE ARG A 43 5.461 2.666 12.388 1.00 0.00 N ATOM 591 CZ ARG A 43 6.074 3.784 12.798 1.00 0.00 C ATOM 592 NH1 ARG A 43 6.753 3.792 13.953 1.00 0.00 N ATOM 593 NH2 ARG A 43 6.009 4.896 12.052 1.00 0.00 N ATOM 0 H ARG A 43 1.132 2.786 11.910 1.00 0.00 H new ATOM 0 HA ARG A 43 2.776 1.077 10.591 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.217 2.392 12.732 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.419 1.105 13.613 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.196 -0.329 13.389 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.472 0.115 11.717 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.424 1.588 14.209 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.409 0.861 12.955 1.00 0.00 H new ATOM 0 HE ARG A 43 4.954 2.696 11.504 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.803 2.946 14.521 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.220 4.644 14.264 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.493 4.891 11.172 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.476 5.748 12.364 1.00 0.00 H new ATOM 607 N THR A 44 0.652 -0.575 12.521 1.00 0.00 N ATOM 608 CA THR A 44 0.038 -1.872 12.750 1.00 0.00 C ATOM 609 C THR A 44 -0.476 -2.458 11.433 1.00 0.00 C ATOM 610 O THR A 44 -0.122 -3.578 11.068 1.00 0.00 O ATOM 611 CB THR A 44 -1.056 -1.698 13.805 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.346 -1.314 14.980 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.719 -3.023 14.186 1.00 0.00 C ATOM 0 H THR A 44 0.300 0.175 13.116 1.00 0.00 H new ATOM 0 HA THR A 44 0.764 -2.592 13.129 1.00 0.00 H new ATOM 0 HB THR A 44 -1.813 -1.008 13.432 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.979 -1.178 15.715 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.487 -2.842 14.938 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.174 -3.470 13.302 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.969 -3.702 14.590 1.00 0.00 H new ATOM 621 N GLN A 45 -1.302 -1.674 10.756 1.00 0.00 N ATOM 622 CA GLN A 45 -1.868 -2.101 9.488 1.00 0.00 C ATOM 623 C GLN A 45 -0.759 -2.565 8.541 1.00 0.00 C ATOM 624 O GLN A 45 -0.924 -3.548 7.820 1.00 0.00 O ATOM 625 CB GLN A 45 -2.699 -0.984 8.854 1.00 0.00 C ATOM 626 CG GLN A 45 -3.870 -0.592 9.757 1.00 0.00 C ATOM 627 CD GLN A 45 -5.180 -0.546 8.966 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.575 -1.498 8.314 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.828 0.611 9.061 1.00 0.00 N ATOM 0 H GLN A 45 -1.593 -0.745 11.062 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.535 -2.943 9.675 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.068 -0.114 8.673 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.076 -1.311 7.885 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.959 -1.308 10.574 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.678 0.382 10.206 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -5.441 1.368 9.625 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.713 0.742 8.570 1.00 0.00 H new ATOM 638 N VAL A 46 0.346 -1.835 8.574 1.00 0.00 N ATOM 639 CA VAL A 46 1.482 -2.159 7.727 1.00 0.00 C ATOM 640 C VAL A 46 2.114 -3.467 8.208 1.00 0.00 C ATOM 641 O VAL A 46 2.121 -4.461 7.484 1.00 0.00 O ATOM 642 CB VAL A 46 2.469 -0.991 7.705 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.659 -1.295 6.793 1.00 0.00 C ATOM 644 CG2 VAL A 46 1.774 0.306 7.286 1.00 0.00 C ATOM 0 H VAL A 46 0.479 -1.021 9.174 1.00 0.00 H new ATOM 0 HA VAL A 46 1.159 -2.313 6.697 1.00 0.00 H new ATOM 0 HB VAL A 46 2.850 -0.855 8.717 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.345 -0.448 6.796 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.177 -2.183 7.155 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.304 -1.471 5.778 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.498 1.121 7.279 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.352 0.187 6.288 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.976 0.536 7.992 1.00 0.00 H new ATOM 654 N GLU A 47 2.631 -3.423 9.427 1.00 0.00 N ATOM 655 CA GLU A 47 3.265 -4.592 10.014 1.00 0.00 C ATOM 656 C GLU A 47 2.425 -5.842 9.744 1.00 0.00 C ATOM 657 O GLU A 47 2.929 -6.831 9.213 1.00 0.00 O ATOM 658 CB GLU A 47 3.493 -4.398 11.514 1.00 0.00 C ATOM 659 CG GLU A 47 4.478 -3.257 11.776 1.00 0.00 C ATOM 660 CD GLU A 47 5.147 -3.413 13.143 1.00 0.00 C ATOM 661 OE1 GLU A 47 4.515 -2.993 14.136 1.00 0.00 O ATOM 662 OE2 GLU A 47 6.276 -3.949 13.164 1.00 0.00 O ATOM 0 H GLU A 47 2.624 -2.596 10.025 1.00 0.00 H new ATOM 0 HA GLU A 47 4.241 -4.725 9.547 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.544 -4.184 12.005 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.876 -5.321 11.950 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.238 -3.241 10.995 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.954 -2.302 11.730 1.00 0.00 H new ATOM 669 N VAL A 48 1.158 -5.758 10.124 1.00 0.00 N ATOM 670 CA VAL A 48 0.244 -6.871 9.930 1.00 0.00 C ATOM 671 C VAL A 48 0.339 -7.357 8.482 1.00 0.00 C ATOM 672 O VAL A 48 0.572 -8.539 8.235 1.00 0.00 O ATOM 673 CB VAL A 48 -1.174 -6.458 10.329 1.00 0.00 C ATOM 674 CG1 VAL A 48 -2.182 -7.557 9.986 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.242 -6.096 11.814 1.00 0.00 C ATOM 0 H VAL A 48 0.743 -4.937 10.565 1.00 0.00 H new ATOM 0 HA VAL A 48 0.519 -7.707 10.573 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.438 -5.570 9.755 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.182 -7.238 10.280 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.162 -7.747 8.913 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.921 -8.470 10.521 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.261 -5.806 12.072 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.948 -6.958 12.413 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.566 -5.265 12.017 1.00 0.00 H new ATOM 685 N ALA A 49 0.154 -6.421 7.563 1.00 0.00 N ATOM 686 CA ALA A 49 0.216 -6.739 6.147 1.00 0.00 C ATOM 687 C ALA A 49 1.612 -7.266 5.808 1.00 0.00 C ATOM 688 O ALA A 49 1.764 -8.416 5.400 1.00 0.00 O ATOM 689 CB ALA A 49 -0.155 -5.501 5.328 1.00 0.00 C ATOM 0 H ALA A 49 -0.039 -5.441 7.772 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.501 -7.521 5.898 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.108 -5.740 4.266 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.166 -5.185 5.585 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.545 -4.695 5.550 1.00 0.00 H new ATOM 695 N LEU A 50 2.597 -6.398 5.989 1.00 0.00 N ATOM 696 CA LEU A 50 3.976 -6.762 5.708 1.00 0.00 C ATOM 697 C LEU A 50 4.217 -8.208 6.143 1.00 0.00 C ATOM 698 O LEU A 50 5.025 -8.915 5.543 1.00 0.00 O ATOM 699 CB LEU A 50 4.936 -5.758 6.350 1.00 0.00 C ATOM 700 CG LEU A 50 5.429 -4.628 5.444 1.00 0.00 C ATOM 701 CD1 LEU A 50 6.169 -3.560 6.253 1.00 0.00 C ATOM 702 CD2 LEU A 50 6.286 -5.176 4.301 1.00 0.00 C ATOM 0 H LEU A 50 2.468 -5.444 6.327 1.00 0.00 H new ATOM 0 HA LEU A 50 4.171 -6.715 4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.442 -5.315 7.214 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.803 -6.302 6.723 1.00 0.00 H new ATOM 0 HG LEU A 50 4.560 -4.148 4.994 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.509 -2.768 5.585 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.497 -3.140 7.001 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.029 -4.010 6.749 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.624 -4.352 3.672 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.151 -5.697 4.712 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.695 -5.870 3.703 1.00 0.00 H new ATOM 714 N ALA A 51 3.500 -8.607 7.184 1.00 0.00 N ATOM 715 CA ALA A 51 3.626 -9.956 7.707 1.00 0.00 C ATOM 716 C ALA A 51 3.029 -10.945 6.703 1.00 0.00 C ATOM 717 O ALA A 51 3.730 -11.819 6.195 1.00 0.00 O ATOM 718 CB ALA A 51 2.951 -10.038 9.077 1.00 0.00 C ATOM 0 H ALA A 51 2.830 -8.019 7.679 1.00 0.00 H new ATOM 0 HA ALA A 51 4.675 -10.218 7.845 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.046 -11.051 9.469 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.430 -9.338 9.761 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.896 -9.784 8.978 1.00 0.00 H new ATOM 724 N ALA A 52 1.740 -10.774 6.447 1.00 0.00 N ATOM 725 CA ALA A 52 1.041 -11.640 5.513 1.00 0.00 C ATOM 726 C ALA A 52 1.652 -11.479 4.120 1.00 0.00 C ATOM 727 O ALA A 52 1.519 -12.362 3.274 1.00 0.00 O ATOM 728 CB ALA A 52 -0.454 -11.315 5.536 1.00 0.00 C ATOM 0 H ALA A 52 1.162 -10.048 6.870 1.00 0.00 H new ATOM 0 HA ALA A 52 1.151 -12.685 5.802 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.978 -11.965 4.835 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.845 -11.474 6.541 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.605 -10.274 5.248 1.00 0.00 H new ATOM 734 N ALA A 53 2.308 -10.345 3.924 1.00 0.00 N ATOM 735 CA ALA A 53 2.940 -10.057 2.648 1.00 0.00 C ATOM 736 C ALA A 53 4.251 -10.839 2.544 1.00 0.00 C ATOM 737 O ALA A 53 4.739 -11.095 1.445 1.00 0.00 O ATOM 738 CB ALA A 53 3.149 -8.547 2.511 1.00 0.00 C ATOM 0 H ALA A 53 2.416 -9.615 4.628 1.00 0.00 H new ATOM 0 HA ALA A 53 2.301 -10.374 1.824 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.623 -8.331 1.554 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.185 -8.040 2.561 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.788 -8.193 3.320 1.00 0.00 H new ATOM 744 N ASP A 54 4.783 -11.196 3.703 1.00 0.00 N ATOM 745 CA ASP A 54 6.027 -11.944 3.757 1.00 0.00 C ATOM 746 C ASP A 54 7.204 -10.979 3.602 1.00 0.00 C ATOM 747 O ASP A 54 8.244 -11.345 3.055 1.00 0.00 O ATOM 748 CB ASP A 54 6.103 -12.969 2.624 1.00 0.00 C ATOM 749 CG ASP A 54 7.001 -14.176 2.903 1.00 0.00 C ATOM 750 OD1 ASP A 54 7.133 -14.521 4.097 1.00 0.00 O ATOM 751 OD2 ASP A 54 7.535 -14.726 1.915 1.00 0.00 O ATOM 0 H ASP A 54 4.375 -10.981 4.613 1.00 0.00 H new ATOM 0 HA ASP A 54 6.068 -12.462 4.715 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.096 -13.326 2.409 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.462 -12.468 1.725 1.00 0.00 H new ATOM 756 N ASP A 55 7.001 -9.765 4.092 1.00 0.00 N ATOM 757 CA ASP A 55 8.032 -8.744 4.014 1.00 0.00 C ATOM 758 C ASP A 55 7.998 -8.095 2.629 1.00 0.00 C ATOM 759 O ASP A 55 9.015 -7.600 2.146 1.00 0.00 O ATOM 760 CB ASP A 55 9.423 -9.349 4.218 1.00 0.00 C ATOM 761 CG ASP A 55 10.465 -8.393 4.801 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.362 -8.113 6.015 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.342 -7.965 4.020 1.00 0.00 O ATOM 0 H ASP A 55 6.137 -9.465 4.545 1.00 0.00 H new ATOM 0 HA ASP A 55 7.839 -8.010 4.796 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.334 -10.212 4.878 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.787 -9.718 3.259 1.00 0.00 H new ATOM 768 N ASP A 56 6.817 -8.117 2.029 1.00 0.00 N ATOM 769 CA ASP A 56 6.636 -7.537 0.710 1.00 0.00 C ATOM 770 C ASP A 56 5.890 -6.208 0.839 1.00 0.00 C ATOM 771 O ASP A 56 4.901 -6.115 1.565 1.00 0.00 O ATOM 772 CB ASP A 56 5.809 -8.458 -0.189 1.00 0.00 C ATOM 773 CG ASP A 56 6.575 -9.079 -1.359 1.00 0.00 C ATOM 774 OD1 ASP A 56 6.959 -8.303 -2.261 1.00 0.00 O ATOM 775 OD2 ASP A 56 6.758 -10.315 -1.325 1.00 0.00 O ATOM 0 H ASP A 56 5.975 -8.528 2.433 1.00 0.00 H new ATOM 0 HA ASP A 56 7.622 -7.392 0.268 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.395 -9.261 0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.966 -7.892 -0.586 1.00 0.00 H new ATOM 780 N LEU A 57 6.392 -5.211 0.125 1.00 0.00 N ATOM 781 CA LEU A 57 5.785 -3.891 0.151 1.00 0.00 C ATOM 782 C LEU A 57 4.664 -3.829 -0.888 1.00 0.00 C ATOM 783 O LEU A 57 3.501 -3.629 -0.541 1.00 0.00 O ATOM 784 CB LEU A 57 6.851 -2.808 -0.027 1.00 0.00 C ATOM 785 CG LEU A 57 6.419 -1.380 0.313 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.227 -1.381 1.272 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.594 -0.568 0.861 1.00 0.00 C ATOM 0 H LEU A 57 7.213 -5.291 -0.475 1.00 0.00 H new ATOM 0 HA LEU A 57 5.329 -3.700 1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.709 -3.065 0.595 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.191 -2.827 -1.063 1.00 0.00 H new ATOM 0 HG LEU A 57 6.092 -0.894 -0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 57 4.940 -0.354 1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.387 -1.899 0.808 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.503 -1.891 2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.260 0.443 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 57 7.974 -1.043 1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.386 -0.525 0.114 1.00 0.00 H new ATOM 799 N THR A 58 5.054 -4.004 -2.143 1.00 0.00 N ATOM 800 CA THR A 58 4.096 -3.970 -3.235 1.00 0.00 C ATOM 801 C THR A 58 2.825 -4.731 -2.854 1.00 0.00 C ATOM 802 O THR A 58 1.719 -4.302 -3.179 1.00 0.00 O ATOM 803 CB THR A 58 4.785 -4.525 -4.484 1.00 0.00 C ATOM 804 OG1 THR A 58 5.647 -3.470 -4.902 1.00 0.00 O ATOM 805 CG2 THR A 58 3.817 -4.702 -5.656 1.00 0.00 C ATOM 0 H THR A 58 6.020 -4.170 -2.427 1.00 0.00 H new ATOM 0 HA THR A 58 3.775 -2.950 -3.448 1.00 0.00 H new ATOM 0 HB THR A 58 5.249 -5.483 -4.248 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.135 -3.745 -5.706 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.356 -5.098 -6.517 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.026 -5.396 -5.373 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.379 -3.738 -5.915 1.00 0.00 H new ATOM 813 N VAL A 59 3.025 -5.848 -2.169 1.00 0.00 N ATOM 814 CA VAL A 59 1.909 -6.673 -1.740 1.00 0.00 C ATOM 815 C VAL A 59 1.203 -5.996 -0.563 1.00 0.00 C ATOM 816 O VAL A 59 -0.011 -5.803 -0.590 1.00 0.00 O ATOM 817 CB VAL A 59 2.397 -8.085 -1.413 1.00 0.00 C ATOM 818 CG1 VAL A 59 1.218 -9.031 -1.172 1.00 0.00 C ATOM 819 CG2 VAL A 59 3.311 -8.619 -2.517 1.00 0.00 C ATOM 0 H VAL A 59 3.944 -6.201 -1.901 1.00 0.00 H new ATOM 0 HA VAL A 59 1.178 -6.775 -2.542 1.00 0.00 H new ATOM 0 HB VAL A 59 2.979 -8.033 -0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.593 -10.028 -0.942 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.623 -8.665 -0.336 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.598 -9.075 -2.067 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.644 -9.624 -2.259 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.764 -8.648 -3.460 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.177 -7.965 -2.620 1.00 0.00 H new ATOM 829 N ALA A 60 1.995 -5.655 0.444 1.00 0.00 N ATOM 830 CA ALA A 60 1.462 -5.005 1.628 1.00 0.00 C ATOM 831 C ALA A 60 0.466 -3.922 1.206 1.00 0.00 C ATOM 832 O ALA A 60 -0.695 -3.951 1.610 1.00 0.00 O ATOM 833 CB ALA A 60 2.613 -4.443 2.465 1.00 0.00 C ATOM 0 H ALA A 60 3.002 -5.817 0.463 1.00 0.00 H new ATOM 0 HA ALA A 60 0.926 -5.722 2.250 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.212 -3.955 3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.275 -5.255 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.172 -3.718 1.874 1.00 0.00 H new ATOM 839 N VAL A 61 0.958 -2.994 0.399 1.00 0.00 N ATOM 840 CA VAL A 61 0.126 -1.904 -0.083 1.00 0.00 C ATOM 841 C VAL A 61 -1.256 -2.448 -0.453 1.00 0.00 C ATOM 842 O VAL A 61 -2.267 -2.001 0.085 1.00 0.00 O ATOM 843 CB VAL A 61 0.819 -1.191 -1.246 1.00 0.00 C ATOM 844 CG1 VAL A 61 -0.116 -0.170 -1.898 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.120 -0.530 -0.787 1.00 0.00 C ATOM 0 H VAL A 61 1.922 -2.974 0.067 1.00 0.00 H new ATOM 0 HA VAL A 61 -0.017 -1.158 0.699 1.00 0.00 H new ATOM 0 HB VAL A 61 1.072 -1.940 -1.996 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.401 0.323 -2.722 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.002 -0.679 -2.278 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.414 0.574 -1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.592 -0.030 -1.633 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.902 0.202 -0.009 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.794 -1.290 -0.392 1.00 0.00 H new ATOM 855 N GLU A 62 -1.254 -3.406 -1.369 1.00 0.00 N ATOM 856 CA GLU A 62 -2.494 -4.015 -1.817 1.00 0.00 C ATOM 857 C GLU A 62 -3.358 -4.405 -0.616 1.00 0.00 C ATOM 858 O GLU A 62 -4.578 -4.249 -0.648 1.00 0.00 O ATOM 859 CB GLU A 62 -2.218 -5.227 -2.710 1.00 0.00 C ATOM 860 CG GLU A 62 -1.469 -4.813 -3.978 1.00 0.00 C ATOM 861 CD GLU A 62 -2.404 -4.109 -4.963 1.00 0.00 C ATOM 862 OE1 GLU A 62 -3.358 -4.777 -5.416 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.143 -2.918 -5.241 1.00 0.00 O ATOM 0 H GLU A 62 -0.413 -3.775 -1.813 1.00 0.00 H new ATOM 0 HA GLU A 62 -3.041 -3.284 -2.412 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.631 -5.962 -2.160 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.159 -5.707 -2.979 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.644 -4.150 -3.717 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.033 -5.693 -4.451 1.00 0.00 H new ATOM 870 N ILE A 63 -2.692 -4.904 0.415 1.00 0.00 N ATOM 871 CA ILE A 63 -3.384 -5.318 1.624 1.00 0.00 C ATOM 872 C ILE A 63 -3.893 -4.079 2.363 1.00 0.00 C ATOM 873 O ILE A 63 -5.078 -3.984 2.679 1.00 0.00 O ATOM 874 CB ILE A 63 -2.484 -6.216 2.476 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.166 -7.522 1.747 1.00 0.00 C ATOM 876 CG2 ILE A 63 -3.103 -6.464 3.853 1.00 0.00 C ATOM 877 CD1 ILE A 63 -0.927 -8.194 2.342 1.00 0.00 C ATOM 0 H ILE A 63 -1.680 -5.031 0.438 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.256 -5.923 1.376 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.538 -5.698 2.637 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.019 -8.198 1.815 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.002 -7.321 0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.444 -7.105 4.438 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.236 -5.513 4.369 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.071 -6.951 3.734 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.723 -9.121 1.806 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.071 -7.525 2.250 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.103 -8.415 3.395 1.00 0.00 H new ATOM 889 N LEU A 64 -2.973 -3.160 2.618 1.00 0.00 N ATOM 890 CA LEU A 64 -3.314 -1.932 3.314 1.00 0.00 C ATOM 891 C LEU A 64 -4.538 -1.297 2.650 1.00 0.00 C ATOM 892 O LEU A 64 -5.459 -0.853 3.333 1.00 0.00 O ATOM 893 CB LEU A 64 -2.102 -1.001 3.385 1.00 0.00 C ATOM 894 CG LEU A 64 -1.031 -1.372 4.413 1.00 0.00 C ATOM 895 CD1 LEU A 64 -1.238 -0.606 5.721 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.986 -2.885 4.636 1.00 0.00 C ATOM 0 H LEU A 64 -1.991 -3.242 2.355 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.585 -2.144 4.348 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.636 -0.968 2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.455 0.007 3.605 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.060 -1.076 4.017 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.464 -0.888 6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -1.181 0.465 5.528 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.217 -0.849 6.134 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.217 -3.122 5.371 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.954 -3.228 5.001 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.755 -3.385 3.695 1.00 0.00 H new ATOM 908 N MET A 65 -4.508 -1.275 1.325 1.00 0.00 N ATOM 909 CA MET A 65 -5.603 -0.703 0.561 1.00 0.00 C ATOM 910 C MET A 65 -6.939 -1.332 0.962 1.00 0.00 C ATOM 911 O MET A 65 -7.956 -0.644 1.037 1.00 0.00 O ATOM 912 CB MET A 65 -5.359 -0.930 -0.932 1.00 0.00 C ATOM 913 CG MET A 65 -4.292 0.029 -1.465 1.00 0.00 C ATOM 914 SD MET A 65 -4.710 0.546 -3.121 1.00 0.00 S ATOM 915 CE MET A 65 -3.579 1.913 -3.314 1.00 0.00 C ATOM 0 H MET A 65 -3.742 -1.644 0.762 1.00 0.00 H new ATOM 0 HA MET A 65 -5.648 0.365 0.772 1.00 0.00 H new ATOM 0 HB2 MET A 65 -5.044 -1.960 -1.100 1.00 0.00 H new ATOM 0 HB3 MET A 65 -6.289 -0.787 -1.482 1.00 0.00 H new ATOM 0 HG2 MET A 65 -4.214 0.899 -0.812 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.318 -0.460 -1.463 1.00 0.00 H new ATOM 0 HE1 MET A 65 -3.708 2.355 -4.302 1.00 0.00 H new ATOM 0 HE2 MET A 65 -3.783 2.664 -2.551 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.555 1.556 -3.207 1.00 0.00 H new