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=-0.00652 X(o=-0.0065,f=-0.033) USER MOD Single : A 34 GLN : amide:sc= -0.0787 K(o=-0.079,f=-1.2) 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 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 -111:sc= 0 (180deg=-0.0108) USER MOD ----------------------------------------------------------------- ATOM 377 N GLU A 30 11.475 -0.939 8.940 1.00 0.00 N ATOM 378 CA GLU A 30 11.024 0.411 9.233 1.00 0.00 C ATOM 379 C GLU A 30 10.806 1.191 7.935 1.00 0.00 C ATOM 380 O GLU A 30 9.792 1.868 7.776 1.00 0.00 O ATOM 381 CB GLU A 30 12.015 1.134 10.148 1.00 0.00 C ATOM 382 CG GLU A 30 11.814 2.649 10.085 1.00 0.00 C ATOM 383 CD GLU A 30 11.888 3.270 11.481 1.00 0.00 C ATOM 384 OE1 GLU A 30 10.926 3.057 12.249 1.00 0.00 O ATOM 385 OE2 GLU A 30 12.906 3.945 11.749 1.00 0.00 O ATOM 0 HA GLU A 30 10.072 0.349 9.761 1.00 0.00 H new ATOM 0 HB2 GLU A 30 11.887 0.789 11.174 1.00 0.00 H new ATOM 0 HB3 GLU A 30 13.035 0.886 9.854 1.00 0.00 H new ATOM 0 HG2 GLU A 30 12.575 3.094 9.444 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.847 2.873 9.634 1.00 0.00 H new ATOM 392 N GLU A 31 11.776 1.070 7.040 1.00 0.00 N ATOM 393 CA GLU A 31 11.703 1.755 5.761 1.00 0.00 C ATOM 394 C GLU A 31 10.321 1.561 5.133 1.00 0.00 C ATOM 395 O GLU A 31 9.745 2.502 4.588 1.00 0.00 O ATOM 396 CB GLU A 31 12.806 1.274 4.817 1.00 0.00 C ATOM 397 CG GLU A 31 13.337 2.426 3.961 1.00 0.00 C ATOM 398 CD GLU A 31 12.435 2.671 2.750 1.00 0.00 C ATOM 399 OE1 GLU A 31 11.438 3.404 2.924 1.00 0.00 O ATOM 400 OE2 GLU A 31 12.763 2.119 1.678 1.00 0.00 O ATOM 0 H GLU A 31 12.616 0.508 7.176 1.00 0.00 H new ATOM 0 HA GLU A 31 11.857 2.820 5.933 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.622 0.841 5.396 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.419 0.485 4.172 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.398 3.333 4.563 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.349 2.198 3.625 1.00 0.00 H new ATOM 407 N GLN A 32 9.829 0.335 5.230 1.00 0.00 N ATOM 408 CA GLN A 32 8.526 0.006 4.678 1.00 0.00 C ATOM 409 C GLN A 32 7.421 0.709 5.470 1.00 0.00 C ATOM 410 O GLN A 32 6.660 1.499 4.913 1.00 0.00 O ATOM 411 CB GLN A 32 8.306 -1.508 4.657 1.00 0.00 C ATOM 412 CG GLN A 32 9.468 -2.221 3.962 1.00 0.00 C ATOM 413 CD GLN A 32 9.484 -3.711 4.310 1.00 0.00 C ATOM 414 OE1 GLN A 32 9.570 -4.105 5.462 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.396 -4.514 3.254 1.00 0.00 N ATOM 0 H GLN A 32 10.309 -0.443 5.683 1.00 0.00 H new ATOM 0 HA GLN A 32 8.490 0.360 3.648 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.205 -1.879 5.677 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.373 -1.737 4.141 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.382 -2.097 2.883 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.411 -1.764 4.261 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.327 -4.118 2.317 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.398 -5.526 3.381 1.00 0.00 H new ATOM 424 N ILE A 33 7.368 0.396 6.756 1.00 0.00 N ATOM 425 CA ILE A 33 6.370 0.988 7.630 1.00 0.00 C ATOM 426 C ILE A 33 6.216 2.472 7.290 1.00 0.00 C ATOM 427 O ILE A 33 5.106 3.002 7.295 1.00 0.00 O ATOM 428 CB ILE A 33 6.718 0.726 9.097 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.530 -0.751 9.449 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.916 1.643 10.023 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.715 -1.276 10.262 1.00 0.00 C ATOM 0 H ILE A 33 8.000 -0.260 7.214 1.00 0.00 H new ATOM 0 HA ILE A 33 5.398 0.521 7.469 1.00 0.00 H new ATOM 0 HB ILE A 33 7.772 0.961 9.246 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.609 -0.879 10.018 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.424 -1.336 8.535 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.182 1.436 11.060 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.143 2.683 9.791 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.851 1.463 9.879 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.556 -2.328 10.499 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.631 -1.169 9.681 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.803 -0.705 11.186 1.00 0.00 H new ATOM 443 N GLN A 34 7.346 3.101 7.003 1.00 0.00 N ATOM 444 CA GLN A 34 7.351 4.513 6.662 1.00 0.00 C ATOM 445 C GLN A 34 6.823 4.717 5.240 1.00 0.00 C ATOM 446 O GLN A 34 6.028 5.623 4.994 1.00 0.00 O ATOM 447 CB GLN A 34 8.751 5.110 6.817 1.00 0.00 C ATOM 448 CG GLN A 34 9.268 4.932 8.246 1.00 0.00 C ATOM 449 CD GLN A 34 8.444 5.761 9.234 1.00 0.00 C ATOM 450 OE1 GLN A 34 7.809 6.742 8.883 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.489 5.313 10.485 1.00 0.00 N ATOM 0 H GLN A 34 8.265 2.658 7.000 1.00 0.00 H new ATOM 0 HA GLN A 34 6.690 5.036 7.353 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.435 4.630 6.117 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.728 6.170 6.564 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.224 3.879 8.524 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.315 5.232 8.298 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.041 4.485 10.711 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.972 5.797 11.219 1.00 0.00 H new ATOM 460 N LYS A 35 7.286 3.860 4.342 1.00 0.00 N ATOM 461 CA LYS A 35 6.870 3.935 2.952 1.00 0.00 C ATOM 462 C LYS A 35 5.351 3.769 2.869 1.00 0.00 C ATOM 463 O LYS A 35 4.722 4.239 1.922 1.00 0.00 O ATOM 464 CB LYS A 35 7.646 2.925 2.105 1.00 0.00 C ATOM 465 CG LYS A 35 8.534 3.635 1.081 1.00 0.00 C ATOM 466 CD LYS A 35 8.725 2.774 -0.169 1.00 0.00 C ATOM 467 CE LYS A 35 7.496 2.844 -1.076 1.00 0.00 C ATOM 468 NZ LYS A 35 7.728 2.082 -2.324 1.00 0.00 N ATOM 0 H LYS A 35 7.945 3.110 4.550 1.00 0.00 H new ATOM 0 HA LYS A 35 7.107 4.914 2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.260 2.298 2.752 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.948 2.264 1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.085 4.589 0.805 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.504 3.856 1.527 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.605 3.112 -0.716 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.908 1.740 0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.628 2.442 -0.554 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.271 3.884 -1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.884 2.140 -2.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.544 2.483 -2.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.920 1.086 -2.092 1.00 0.00 H new ATOM 482 N LEU A 36 4.805 3.099 3.874 1.00 0.00 N ATOM 483 CA LEU A 36 3.372 2.866 3.926 1.00 0.00 C ATOM 484 C LEU A 36 2.718 3.930 4.810 1.00 0.00 C ATOM 485 O LEU A 36 1.746 4.565 4.405 1.00 0.00 O ATOM 486 CB LEU A 36 3.079 1.432 4.372 1.00 0.00 C ATOM 487 CG LEU A 36 3.599 0.324 3.453 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.248 -1.058 4.008 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.089 0.514 2.023 1.00 0.00 C ATOM 0 H LEU A 36 5.329 2.711 4.658 1.00 0.00 H new ATOM 0 HA LEU A 36 2.934 2.963 2.933 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.508 1.286 5.363 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.000 1.317 4.472 1.00 0.00 H new ATOM 0 HG LEU A 36 4.686 0.390 3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.629 -1.827 3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.699 -1.180 4.993 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.165 -1.152 4.091 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.473 -0.286 1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.999 0.489 2.019 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.431 1.475 1.639 1.00 0.00 H new ATOM 501 N VAL A 37 3.278 4.092 5.999 1.00 0.00 N ATOM 502 CA VAL A 37 2.762 5.068 6.943 1.00 0.00 C ATOM 503 C VAL A 37 2.743 6.448 6.283 1.00 0.00 C ATOM 504 O VAL A 37 1.836 7.244 6.526 1.00 0.00 O ATOM 505 CB VAL A 37 3.583 5.034 8.234 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.308 6.271 9.092 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.314 3.750 9.021 1.00 0.00 C ATOM 0 H VAL A 37 4.085 3.563 6.331 1.00 0.00 H new ATOM 0 HA VAL A 37 1.736 4.825 7.220 1.00 0.00 H new ATOM 0 HB VAL A 37 4.638 5.044 7.960 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.904 6.222 10.003 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.574 7.168 8.533 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.250 6.306 9.352 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.910 3.751 9.934 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.256 3.696 9.278 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.584 2.887 8.412 1.00 0.00 H new ATOM 517 N ALA A 38 3.753 6.690 5.461 1.00 0.00 N ATOM 518 CA ALA A 38 3.864 7.960 4.765 1.00 0.00 C ATOM 519 C ALA A 38 2.693 8.107 3.791 1.00 0.00 C ATOM 520 O ALA A 38 2.139 9.195 3.639 1.00 0.00 O ATOM 521 CB ALA A 38 5.220 8.041 4.061 1.00 0.00 C ATOM 0 H ALA A 38 4.502 6.027 5.261 1.00 0.00 H new ATOM 0 HA ALA A 38 3.813 8.789 5.471 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.303 8.994 3.539 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.018 7.961 4.799 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.306 7.225 3.343 1.00 0.00 H new ATOM 527 N MET A 39 2.350 6.995 3.156 1.00 0.00 N ATOM 528 CA MET A 39 1.255 6.986 2.202 1.00 0.00 C ATOM 529 C MET A 39 -0.076 7.298 2.890 1.00 0.00 C ATOM 530 O MET A 39 -1.025 7.738 2.244 1.00 0.00 O ATOM 531 CB MET A 39 1.173 5.614 1.531 1.00 0.00 C ATOM 532 CG MET A 39 2.343 5.404 0.567 1.00 0.00 C ATOM 533 SD MET A 39 1.756 5.431 -1.119 1.00 0.00 S ATOM 534 CE MET A 39 1.452 3.690 -1.369 1.00 0.00 C ATOM 0 H MET A 39 2.812 6.094 3.284 1.00 0.00 H new ATOM 0 HA MET A 39 1.445 7.756 1.454 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.179 4.833 2.291 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.231 5.526 0.990 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.090 6.184 0.713 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.831 4.452 0.776 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.078 3.527 -2.380 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.380 3.135 -1.232 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.712 3.343 -0.648 1.00 0.00 H new ATOM 544 N GLY A 40 -0.101 7.058 4.193 1.00 0.00 N ATOM 545 CA GLY A 40 -1.299 7.308 4.976 1.00 0.00 C ATOM 546 C GLY A 40 -1.823 6.015 5.605 1.00 0.00 C ATOM 547 O GLY A 40 -3.032 5.811 5.699 1.00 0.00 O ATOM 0 H GLY A 40 0.689 6.693 4.726 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.081 8.035 5.758 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.069 7.745 4.340 1.00 0.00 H new ATOM 551 N PHE A 41 -0.886 5.175 6.020 1.00 0.00 N ATOM 552 CA PHE A 41 -1.237 3.908 6.637 1.00 0.00 C ATOM 553 C PHE A 41 -0.800 3.872 8.103 1.00 0.00 C ATOM 554 O PHE A 41 -0.078 4.756 8.561 1.00 0.00 O ATOM 555 CB PHE A 41 -0.493 2.814 5.869 1.00 0.00 C ATOM 556 CG PHE A 41 -1.021 2.580 4.452 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.352 2.388 4.246 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.160 2.562 3.400 1.00 0.00 C ATOM 559 CE1 PHE A 41 -2.842 2.170 2.931 1.00 0.00 C ATOM 560 CE2 PHE A 41 -0.650 2.344 2.085 1.00 0.00 C ATOM 561 CZ PHE A 41 -1.981 2.153 1.878 1.00 0.00 C ATOM 0 H PHE A 41 0.116 5.348 5.941 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.317 3.765 6.604 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.563 3.078 5.813 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.560 1.881 6.429 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.036 2.401 5.082 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.897 2.713 3.564 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.899 2.018 2.767 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.034 2.330 1.249 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.354 1.988 0.878 1.00 0.00 H new ATOM 571 N ASP A 42 -1.257 2.841 8.799 1.00 0.00 N ATOM 572 CA ASP A 42 -0.922 2.678 10.203 1.00 0.00 C ATOM 573 C ASP A 42 0.184 1.629 10.341 1.00 0.00 C ATOM 574 O ASP A 42 0.091 0.545 9.768 1.00 0.00 O ATOM 575 CB ASP A 42 -2.132 2.197 11.006 1.00 0.00 C ATOM 576 CG ASP A 42 -2.253 2.789 12.411 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.462 2.359 13.278 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.133 3.660 12.587 1.00 0.00 O ATOM 0 H ASP A 42 -1.857 2.110 8.416 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.596 3.645 10.586 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.037 2.436 10.448 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.086 1.111 11.088 1.00 0.00 H new ATOM 583 N ARG A 43 1.204 1.989 11.106 1.00 0.00 N ATOM 584 CA ARG A 43 2.326 1.093 11.327 1.00 0.00 C ATOM 585 C ARG A 43 1.829 -0.339 11.532 1.00 0.00 C ATOM 586 O ARG A 43 2.306 -1.266 10.879 1.00 0.00 O ATOM 587 CB ARG A 43 3.142 1.523 12.547 1.00 0.00 C ATOM 588 CG ARG A 43 4.372 0.630 12.727 1.00 0.00 C ATOM 589 CD ARG A 43 5.454 1.345 13.539 1.00 0.00 C ATOM 590 NE ARG A 43 6.640 0.470 13.682 1.00 0.00 N ATOM 591 CZ ARG A 43 6.778 -0.457 14.640 1.00 0.00 C ATOM 592 NH1 ARG A 43 5.806 -0.636 15.544 1.00 0.00 N ATOM 593 NH2 ARG A 43 7.888 -1.205 14.693 1.00 0.00 N ATOM 0 H ARG A 43 1.277 2.889 11.581 1.00 0.00 H new ATOM 0 HA ARG A 43 2.964 1.136 10.444 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.455 2.561 12.432 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.520 1.475 13.441 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.085 -0.293 13.230 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.769 0.351 11.751 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.735 2.275 13.046 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.067 1.610 14.523 1.00 0.00 H new ATOM 0 HE ARG A 43 7.399 0.580 13.010 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.961 -0.067 15.503 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.911 -1.342 16.273 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.628 -1.069 14.004 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.993 -1.911 15.422 1.00 0.00 H new ATOM 607 N THR A 44 0.877 -0.476 12.443 1.00 0.00 N ATOM 608 CA THR A 44 0.310 -1.780 12.743 1.00 0.00 C ATOM 609 C THR A 44 -0.185 -2.454 11.462 1.00 0.00 C ATOM 610 O THR A 44 0.240 -3.561 11.135 1.00 0.00 O ATOM 611 CB THR A 44 -0.788 -1.588 13.791 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.077 -1.272 14.985 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.514 -2.893 14.124 1.00 0.00 C ATOM 0 H THR A 44 0.484 0.295 12.983 1.00 0.00 H new ATOM 0 HA THR A 44 1.062 -2.452 13.157 1.00 0.00 H new ATOM 0 HB THR A 44 -1.508 -0.853 13.431 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.713 -1.130 15.717 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.283 -2.701 14.872 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.977 -3.292 13.222 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.800 -3.617 14.515 1.00 0.00 H new ATOM 621 N GLN A 45 -1.076 -1.758 10.771 1.00 0.00 N ATOM 622 CA GLN A 45 -1.633 -2.275 9.533 1.00 0.00 C ATOM 623 C GLN A 45 -0.511 -2.702 8.584 1.00 0.00 C ATOM 624 O GLN A 45 -0.622 -3.722 7.905 1.00 0.00 O ATOM 625 CB GLN A 45 -2.550 -1.245 8.871 1.00 0.00 C ATOM 626 CG GLN A 45 -3.735 -0.903 9.776 1.00 0.00 C ATOM 627 CD GLN A 45 -5.062 -1.105 9.042 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.647 -2.176 9.049 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.502 -0.020 8.411 1.00 0.00 N ATOM 0 H GLN A 45 -1.426 -0.840 11.045 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.237 -3.151 9.767 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.985 -0.340 8.648 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.914 -1.635 7.921 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.709 -1.530 10.667 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.655 0.131 10.111 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.962 0.845 8.446 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.379 -0.053 7.892 1.00 0.00 H new ATOM 638 N VAL A 46 0.543 -1.899 8.566 1.00 0.00 N ATOM 639 CA VAL A 46 1.683 -2.180 7.711 1.00 0.00 C ATOM 640 C VAL A 46 2.330 -3.496 8.148 1.00 0.00 C ATOM 641 O VAL A 46 2.576 -4.375 7.323 1.00 0.00 O ATOM 642 CB VAL A 46 2.657 -1.000 7.732 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.877 -1.280 6.854 1.00 0.00 C ATOM 644 CG2 VAL A 46 1.959 0.294 7.306 1.00 0.00 C ATOM 0 H VAL A 46 0.631 -1.054 9.130 1.00 0.00 H new ATOM 0 HA VAL A 46 1.363 -2.302 6.676 1.00 0.00 H new ATOM 0 HB VAL A 46 3.005 -0.871 8.757 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.553 -0.425 6.887 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.394 -2.166 7.222 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.555 -1.448 5.826 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.673 1.117 7.329 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.569 0.181 6.295 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.138 0.507 7.990 1.00 0.00 H new ATOM 654 N GLU A 47 2.587 -3.591 9.444 1.00 0.00 N ATOM 655 CA GLU A 47 3.200 -4.785 10.000 1.00 0.00 C ATOM 656 C GLU A 47 2.318 -6.007 9.736 1.00 0.00 C ATOM 657 O GLU A 47 2.766 -6.983 9.136 1.00 0.00 O ATOM 658 CB GLU A 47 3.470 -4.617 11.497 1.00 0.00 C ATOM 659 CG GLU A 47 4.601 -3.616 11.741 1.00 0.00 C ATOM 660 CD GLU A 47 5.243 -3.837 13.112 1.00 0.00 C ATOM 661 OE1 GLU A 47 6.070 -4.769 13.207 1.00 0.00 O ATOM 662 OE2 GLU A 47 4.891 -3.069 14.033 1.00 0.00 O ATOM 0 H GLU A 47 2.382 -2.860 10.125 1.00 0.00 H new ATOM 0 HA GLU A 47 4.159 -4.940 9.506 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.564 -4.276 11.998 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.732 -5.581 11.933 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.356 -3.718 10.961 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.212 -2.600 11.677 1.00 0.00 H new ATOM 669 N VAL A 48 1.079 -5.914 10.197 1.00 0.00 N ATOM 670 CA VAL A 48 0.130 -6.999 10.018 1.00 0.00 C ATOM 671 C VAL A 48 0.186 -7.486 8.569 1.00 0.00 C ATOM 672 O VAL A 48 0.300 -8.684 8.316 1.00 0.00 O ATOM 673 CB VAL A 48 -1.268 -6.547 10.444 1.00 0.00 C ATOM 674 CG1 VAL A 48 -2.317 -7.605 10.093 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.305 -6.212 11.936 1.00 0.00 C ATOM 0 H VAL A 48 0.711 -5.103 10.694 1.00 0.00 H new ATOM 0 HA VAL A 48 0.391 -7.844 10.655 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.510 -5.639 9.891 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.302 -7.259 10.406 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.317 -7.774 9.016 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.080 -8.537 10.606 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.310 -5.893 12.213 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.032 -7.095 12.514 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.599 -5.408 12.146 1.00 0.00 H new ATOM 685 N ALA A 49 0.102 -6.531 7.654 1.00 0.00 N ATOM 686 CA ALA A 49 0.142 -6.847 6.236 1.00 0.00 C ATOM 687 C ALA A 49 1.524 -7.395 5.879 1.00 0.00 C ATOM 688 O ALA A 49 1.649 -8.537 5.440 1.00 0.00 O ATOM 689 CB ALA A 49 -0.220 -5.601 5.425 1.00 0.00 C ATOM 0 H ALA A 49 0.006 -5.538 7.867 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.590 -7.617 5.993 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.190 -5.838 4.361 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.223 -5.270 5.695 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.495 -4.807 5.640 1.00 0.00 H new ATOM 695 N LEU A 50 2.529 -6.554 6.079 1.00 0.00 N ATOM 696 CA LEU A 50 3.898 -6.940 5.783 1.00 0.00 C ATOM 697 C LEU A 50 4.111 -8.400 6.188 1.00 0.00 C ATOM 698 O LEU A 50 4.903 -9.110 5.571 1.00 0.00 O ATOM 699 CB LEU A 50 4.882 -5.970 6.440 1.00 0.00 C ATOM 700 CG LEU A 50 5.349 -4.799 5.573 1.00 0.00 C ATOM 701 CD1 LEU A 50 6.048 -3.734 6.421 1.00 0.00 C ATOM 702 CD2 LEU A 50 6.233 -5.286 4.423 1.00 0.00 C ATOM 0 H LEU A 50 2.422 -5.607 6.442 1.00 0.00 H new ATOM 0 HA LEU A 50 4.089 -6.875 4.712 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.418 -5.567 7.340 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.759 -6.533 6.758 1.00 0.00 H new ATOM 0 HG LEU A 50 4.470 -4.332 5.128 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.370 -2.913 5.781 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.356 -3.357 7.174 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.916 -4.173 6.913 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.551 -4.434 3.823 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.109 -5.792 4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.669 -5.979 3.799 1.00 0.00 H new ATOM 714 N ALA A 51 3.389 -8.805 7.222 1.00 0.00 N ATOM 715 CA ALA A 51 3.489 -10.168 7.717 1.00 0.00 C ATOM 716 C ALA A 51 2.909 -11.127 6.676 1.00 0.00 C ATOM 717 O ALA A 51 3.612 -12.003 6.174 1.00 0.00 O ATOM 718 CB ALA A 51 2.779 -10.274 9.068 1.00 0.00 C ATOM 0 H ALA A 51 2.732 -8.214 7.731 1.00 0.00 H new ATOM 0 HA ALA A 51 4.532 -10.444 7.875 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.854 -11.296 9.439 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.248 -9.594 9.780 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.729 -10.007 8.949 1.00 0.00 H new ATOM 724 N ALA A 52 1.632 -10.930 6.382 1.00 0.00 N ATOM 725 CA ALA A 52 0.950 -11.767 5.410 1.00 0.00 C ATOM 726 C ALA A 52 1.608 -11.590 4.040 1.00 0.00 C ATOM 727 O ALA A 52 1.607 -12.510 3.224 1.00 0.00 O ATOM 728 CB ALA A 52 -0.539 -11.418 5.391 1.00 0.00 C ATOM 0 H ALA A 52 1.052 -10.203 6.800 1.00 0.00 H new ATOM 0 HA ALA A 52 1.035 -12.819 5.683 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.051 -12.046 4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.965 -11.589 6.380 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.664 -10.370 5.118 1.00 0.00 H new ATOM 734 N ALA A 53 2.153 -10.401 3.831 1.00 0.00 N ATOM 735 CA ALA A 53 2.813 -10.091 2.574 1.00 0.00 C ATOM 736 C ALA A 53 4.111 -10.894 2.473 1.00 0.00 C ATOM 737 O ALA A 53 4.576 -11.195 1.374 1.00 0.00 O ATOM 738 CB ALA A 53 3.051 -8.583 2.480 1.00 0.00 C ATOM 0 H ALA A 53 2.151 -9.641 4.511 1.00 0.00 H new ATOM 0 HA ALA A 53 2.184 -10.374 1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.546 -8.351 1.537 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.096 -8.060 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.681 -8.262 3.309 1.00 0.00 H new ATOM 744 N ASP A 54 4.661 -11.218 3.634 1.00 0.00 N ATOM 745 CA ASP A 54 5.897 -11.981 3.690 1.00 0.00 C ATOM 746 C ASP A 54 7.084 -11.032 3.514 1.00 0.00 C ATOM 747 O ASP A 54 8.101 -11.407 2.931 1.00 0.00 O ATOM 748 CB ASP A 54 5.953 -13.022 2.571 1.00 0.00 C ATOM 749 CG ASP A 54 6.622 -14.344 2.952 1.00 0.00 C ATOM 750 OD1 ASP A 54 7.136 -14.414 4.089 1.00 0.00 O ATOM 751 OD2 ASP A 54 6.606 -15.256 2.096 1.00 0.00 O ATOM 0 H ASP A 54 4.274 -10.966 4.543 1.00 0.00 H new ATOM 0 HA ASP A 54 5.938 -12.487 4.654 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.936 -13.229 2.237 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.486 -12.593 1.723 1.00 0.00 H new ATOM 756 N ASP A 55 6.916 -9.823 4.028 1.00 0.00 N ATOM 757 CA ASP A 55 7.962 -8.818 3.934 1.00 0.00 C ATOM 758 C ASP A 55 7.899 -8.150 2.558 1.00 0.00 C ATOM 759 O ASP A 55 8.880 -7.561 2.105 1.00 0.00 O ATOM 760 CB ASP A 55 9.347 -9.448 4.091 1.00 0.00 C ATOM 761 CG ASP A 55 10.389 -8.557 4.769 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.159 -7.329 4.789 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.393 -9.124 5.252 1.00 0.00 O ATOM 0 H ASP A 55 6.072 -9.516 4.511 1.00 0.00 H new ATOM 0 HA ASP A 55 7.804 -8.091 4.731 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.248 -10.368 4.667 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.717 -9.727 3.104 1.00 0.00 H new ATOM 768 N ASP A 56 6.737 -8.264 1.933 1.00 0.00 N ATOM 769 CA ASP A 56 6.534 -7.679 0.618 1.00 0.00 C ATOM 770 C ASP A 56 5.842 -6.323 0.770 1.00 0.00 C ATOM 771 O ASP A 56 4.930 -6.175 1.582 1.00 0.00 O ATOM 772 CB ASP A 56 5.643 -8.570 -0.250 1.00 0.00 C ATOM 773 CG ASP A 56 6.352 -9.241 -1.428 1.00 0.00 C ATOM 774 OD1 ASP A 56 6.702 -8.504 -2.374 1.00 0.00 O ATOM 775 OD2 ASP A 56 6.527 -10.477 -1.356 1.00 0.00 O ATOM 0 H ASP A 56 5.926 -8.753 2.312 1.00 0.00 H new ATOM 0 HA ASP A 56 7.509 -7.572 0.142 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.205 -9.344 0.380 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.819 -7.969 -0.635 1.00 0.00 H new ATOM 780 N LEU A 57 6.303 -5.368 -0.024 1.00 0.00 N ATOM 781 CA LEU A 57 5.740 -4.029 0.012 1.00 0.00 C ATOM 782 C LEU A 57 4.617 -3.924 -1.022 1.00 0.00 C ATOM 783 O LEU A 57 3.468 -3.661 -0.671 1.00 0.00 O ATOM 784 CB LEU A 57 6.840 -2.980 -0.167 1.00 0.00 C ATOM 785 CG LEU A 57 6.466 -1.545 0.210 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.331 -1.526 1.236 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.692 -0.769 0.696 1.00 0.00 C ATOM 0 H LEU A 57 7.060 -5.495 -0.696 1.00 0.00 H new ATOM 0 HA LEU A 57 5.296 -3.829 0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.701 -3.279 0.431 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.158 -2.990 -1.210 1.00 0.00 H new ATOM 0 HG LEU A 57 6.100 -1.041 -0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.085 -0.494 1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.453 -2.017 0.816 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.646 -2.053 2.137 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.399 0.248 0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.111 -1.263 1.573 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.441 -0.738 -0.096 1.00 0.00 H new ATOM 799 N THR A 58 4.988 -4.137 -2.276 1.00 0.00 N ATOM 800 CA THR A 58 4.026 -4.070 -3.363 1.00 0.00 C ATOM 801 C THR A 58 2.757 -4.842 -2.999 1.00 0.00 C ATOM 802 O THR A 58 1.667 -4.504 -3.459 1.00 0.00 O ATOM 803 CB THR A 58 4.709 -4.586 -4.631 1.00 0.00 C ATOM 804 OG1 THR A 58 5.400 -3.449 -5.141 1.00 0.00 O ATOM 805 CG2 THR A 58 3.708 -4.940 -5.733 1.00 0.00 C ATOM 0 H THR A 58 5.942 -4.356 -2.564 1.00 0.00 H new ATOM 0 HA THR A 58 3.704 -3.045 -3.545 1.00 0.00 H new ATOM 0 HB THR A 58 5.307 -5.464 -4.389 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.873 -3.695 -5.963 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.245 -5.301 -6.610 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.033 -5.718 -5.375 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.132 -4.054 -5.999 1.00 0.00 H new ATOM 813 N VAL A 59 2.939 -5.865 -2.177 1.00 0.00 N ATOM 814 CA VAL A 59 1.822 -6.688 -1.747 1.00 0.00 C ATOM 815 C VAL A 59 1.162 -6.045 -0.525 1.00 0.00 C ATOM 816 O VAL A 59 -0.051 -5.842 -0.506 1.00 0.00 O ATOM 817 CB VAL A 59 2.296 -8.119 -1.486 1.00 0.00 C ATOM 818 CG1 VAL A 59 1.108 -9.076 -1.363 1.00 0.00 C ATOM 819 CG2 VAL A 59 3.263 -8.583 -2.577 1.00 0.00 C ATOM 0 H VAL A 59 3.844 -6.143 -1.797 1.00 0.00 H new ATOM 0 HA VAL A 59 1.067 -6.748 -2.531 1.00 0.00 H new ATOM 0 HB VAL A 59 2.832 -8.127 -0.537 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.472 -10.086 -1.178 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.472 -8.762 -0.535 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.532 -9.062 -2.288 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.585 -9.603 -2.368 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.762 -8.552 -3.545 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.132 -7.925 -2.597 1.00 0.00 H new ATOM 829 N ALA A 60 1.989 -5.743 0.465 1.00 0.00 N ATOM 830 CA ALA A 60 1.500 -5.128 1.687 1.00 0.00 C ATOM 831 C ALA A 60 0.612 -3.934 1.332 1.00 0.00 C ATOM 832 O ALA A 60 -0.538 -3.861 1.763 1.00 0.00 O ATOM 833 CB ALA A 60 2.687 -4.730 2.568 1.00 0.00 C ATOM 0 H ALA A 60 2.995 -5.913 0.446 1.00 0.00 H new ATOM 0 HA ALA A 60 0.893 -5.833 2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.321 -4.268 3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.270 -5.617 2.816 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.317 -4.021 2.031 1.00 0.00 H new ATOM 839 N VAL A 61 1.179 -3.027 0.549 1.00 0.00 N ATOM 840 CA VAL A 61 0.453 -1.840 0.131 1.00 0.00 C ATOM 841 C VAL A 61 -0.963 -2.236 -0.291 1.00 0.00 C ATOM 842 O VAL A 61 -1.938 -1.616 0.132 1.00 0.00 O ATOM 843 CB VAL A 61 1.225 -1.115 -0.972 1.00 0.00 C ATOM 844 CG1 VAL A 61 1.438 -2.028 -2.182 1.00 0.00 C ATOM 845 CG2 VAL A 61 0.517 0.179 -1.379 1.00 0.00 C ATOM 0 H VAL A 61 2.133 -3.091 0.193 1.00 0.00 H new ATOM 0 HA VAL A 61 0.361 -1.137 0.959 1.00 0.00 H new ATOM 0 HB VAL A 61 2.205 -0.849 -0.576 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.989 -1.489 -2.952 1.00 0.00 H new ATOM 0 HG12 VAL A 61 2.005 -2.908 -1.879 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.471 -2.339 -2.578 1.00 0.00 H new ATOM 0 HG21 VAL A 61 1.087 0.674 -2.165 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.482 -0.053 -1.748 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.441 0.839 -0.515 1.00 0.00 H new ATOM 855 N GLU A 62 -1.032 -3.267 -1.121 1.00 0.00 N ATOM 856 CA GLU A 62 -2.313 -3.753 -1.606 1.00 0.00 C ATOM 857 C GLU A 62 -3.215 -4.135 -0.430 1.00 0.00 C ATOM 858 O GLU A 62 -4.417 -3.875 -0.456 1.00 0.00 O ATOM 859 CB GLU A 62 -2.126 -4.935 -2.559 1.00 0.00 C ATOM 860 CG GLU A 62 -1.360 -4.510 -3.814 1.00 0.00 C ATOM 861 CD GLU A 62 -2.250 -3.686 -4.747 1.00 0.00 C ATOM 862 OE1 GLU A 62 -2.267 -2.449 -4.568 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.892 -4.311 -5.618 1.00 0.00 O ATOM 0 H GLU A 62 -0.222 -3.779 -1.470 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.796 -2.951 -2.165 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.586 -5.734 -2.052 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.099 -5.337 -2.841 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.485 -3.925 -3.530 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.996 -5.393 -4.339 1.00 0.00 H new ATOM 870 N ILE A 63 -2.600 -4.746 0.572 1.00 0.00 N ATOM 871 CA ILE A 63 -3.333 -5.166 1.754 1.00 0.00 C ATOM 872 C ILE A 63 -3.787 -3.930 2.533 1.00 0.00 C ATOM 873 O ILE A 63 -4.946 -3.838 2.937 1.00 0.00 O ATOM 874 CB ILE A 63 -2.497 -6.143 2.584 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.384 -7.499 1.884 1.00 0.00 C ATOM 876 CG2 ILE A 63 -3.054 -6.274 4.002 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.187 -8.291 2.414 1.00 0.00 C ATOM 0 H ILE A 63 -1.603 -4.960 0.590 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.232 -5.713 1.470 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.488 -5.741 2.671 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.300 -8.070 2.039 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.279 -7.350 0.809 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.442 -6.974 4.570 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.039 -5.300 4.490 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.079 -6.642 3.958 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.129 -9.251 1.900 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.271 -7.728 2.236 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.307 -8.459 3.484 1.00 0.00 H new ATOM 889 N LEU A 64 -2.851 -3.012 2.722 1.00 0.00 N ATOM 890 CA LEU A 64 -3.141 -1.785 3.445 1.00 0.00 C ATOM 891 C LEU A 64 -4.310 -1.064 2.771 1.00 0.00 C ATOM 892 O LEU A 64 -5.233 -0.607 3.443 1.00 0.00 O ATOM 893 CB LEU A 64 -1.881 -0.928 3.573 1.00 0.00 C ATOM 894 CG LEU A 64 -0.853 -1.395 4.606 1.00 0.00 C ATOM 895 CD1 LEU A 64 -1.001 -0.618 5.916 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.941 -2.907 4.822 1.00 0.00 C ATOM 0 H LEU A 64 -1.891 -3.093 2.387 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.451 -2.009 4.466 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.394 -0.886 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.182 0.089 3.823 1.00 0.00 H new ATOM 0 HG LEU A 64 0.143 -1.183 4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.259 -0.969 6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.849 0.445 5.728 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.000 -0.776 6.322 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.200 -3.213 5.561 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.938 -3.166 5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.748 -3.421 3.880 1.00 0.00 H new ATOM 908 N MET A 65 -4.232 -0.985 1.451 1.00 0.00 N ATOM 909 CA MET A 65 -5.272 -0.328 0.678 1.00 0.00 C ATOM 910 C MET A 65 -6.613 -1.049 0.838 1.00 0.00 C ATOM 911 O MET A 65 -7.643 -0.411 1.051 1.00 0.00 O ATOM 912 CB MET A 65 -4.876 -0.308 -0.800 1.00 0.00 C ATOM 913 CG MET A 65 -3.724 0.669 -1.045 1.00 0.00 C ATOM 914 SD MET A 65 -4.292 2.348 -0.833 1.00 0.00 S ATOM 915 CE MET A 65 -4.996 2.644 -2.446 1.00 0.00 C ATOM 0 H MET A 65 -3.465 -1.365 0.897 1.00 0.00 H new ATOM 0 HA MET A 65 -5.383 0.692 1.047 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.582 -1.309 -1.115 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.735 -0.022 -1.407 1.00 0.00 H new ATOM 0 HG2 MET A 65 -2.908 0.462 -0.353 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.330 0.534 -2.052 1.00 0.00 H new ATOM 0 HE1 MET A 65 -4.385 3.371 -2.982 1.00 0.00 H new ATOM 0 HE2 MET A 65 -5.025 1.710 -3.007 1.00 0.00 H new ATOM 0 HE3 MET A 65 -6.009 3.032 -2.335 1.00 0.00 H new