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 :FLIP amide:sc= -14! C(o=-15!,f=-14!) USER MOD Single : A 34 GLN : amide:sc= -0.0676 K(o=-0.068,f=-1.7!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -177:sc= 0 (180deg=-0.00543) 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 11.096 -1.266 9.107 1.00 0.00 N ATOM 378 CA GLU A 30 10.816 0.147 9.298 1.00 0.00 C ATOM 379 C GLU A 30 10.671 0.847 7.945 1.00 0.00 C ATOM 380 O GLU A 30 9.724 1.604 7.732 1.00 0.00 O ATOM 381 CB GLU A 30 11.904 0.811 10.144 1.00 0.00 C ATOM 382 CG GLU A 30 11.389 2.102 10.784 1.00 0.00 C ATOM 383 CD GLU A 30 12.257 3.297 10.385 1.00 0.00 C ATOM 384 OE1 GLU A 30 12.015 3.831 9.281 1.00 0.00 O ATOM 385 OE2 GLU A 30 13.144 3.649 11.193 1.00 0.00 O ATOM 0 HA GLU A 30 9.873 0.241 9.837 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.236 0.123 10.921 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.771 1.030 9.521 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.358 2.278 10.477 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.385 1.997 11.869 1.00 0.00 H new ATOM 392 N GLU A 31 11.622 0.570 7.066 1.00 0.00 N ATOM 393 CA GLU A 31 11.612 1.164 5.740 1.00 0.00 C ATOM 394 C GLU A 31 10.213 1.067 5.126 1.00 0.00 C ATOM 395 O GLU A 31 9.711 2.038 4.562 1.00 0.00 O ATOM 396 CB GLU A 31 12.654 0.503 4.835 1.00 0.00 C ATOM 397 CG GLU A 31 13.940 1.330 4.786 1.00 0.00 C ATOM 398 CD GLU A 31 14.043 2.108 3.473 1.00 0.00 C ATOM 399 OE1 GLU A 31 14.088 1.439 2.418 1.00 0.00 O ATOM 400 OE2 GLU A 31 14.073 3.355 3.553 1.00 0.00 O ATOM 0 H GLU A 31 12.405 -0.058 7.246 1.00 0.00 H new ATOM 0 HA GLU A 31 11.875 2.218 5.833 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.876 -0.499 5.201 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.250 0.393 3.829 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.962 2.024 5.626 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.803 0.673 4.892 1.00 0.00 H new ATOM 407 N GLN A 32 9.625 -0.112 5.256 1.00 0.00 N ATOM 408 CA GLN A 32 8.294 -0.348 4.722 1.00 0.00 C ATOM 409 C GLN A 32 7.251 0.419 5.536 1.00 0.00 C ATOM 410 O GLN A 32 6.497 1.221 4.988 1.00 0.00 O ATOM 411 CB GLN A 32 7.973 -1.844 4.690 1.00 0.00 C ATOM 412 CG GLN A 32 9.124 -2.639 4.071 1.00 0.00 C ATOM 413 CD GLN A 32 9.396 -2.183 2.636 1.00 0.00 C ATOM 414 OE1 GLN A 32 10.000 -1.001 2.548 1.00 0.00 O flip ATOM 415 NE2 GLN A 32 9.078 -2.859 1.671 1.00 0.00 N flip ATOM 0 H GLN A 32 10.045 -0.915 5.724 1.00 0.00 H new ATOM 0 HA GLN A 32 8.266 0.018 3.696 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.783 -2.201 5.702 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.061 -2.012 4.117 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.024 -2.512 4.673 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.882 -3.702 4.079 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.617 -3.758 1.808 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.274 -2.525 0.727 1.00 0.00 H new ATOM 424 N ILE A 33 7.242 0.147 6.833 1.00 0.00 N ATOM 425 CA ILE A 33 6.304 0.802 7.729 1.00 0.00 C ATOM 426 C ILE A 33 6.171 2.274 7.333 1.00 0.00 C ATOM 427 O ILE A 33 5.061 2.794 7.227 1.00 0.00 O ATOM 428 CB ILE A 33 6.719 0.592 9.186 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.445 -0.846 9.633 1.00 0.00 C ATOM 430 CG2 ILE A 33 6.044 1.615 10.102 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.679 -1.459 10.297 1.00 0.00 C ATOM 0 H ILE A 33 7.870 -0.518 7.285 1.00 0.00 H new ATOM 0 HA ILE A 33 5.314 0.356 7.637 1.00 0.00 H new ATOM 0 HB ILE A 33 7.794 0.753 9.261 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.608 -0.860 10.331 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.154 -1.449 8.773 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.356 1.443 11.132 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.333 2.621 9.798 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.961 1.510 10.029 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.457 -2.481 10.605 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.508 -1.466 9.589 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.953 -0.868 11.171 1.00 0.00 H new ATOM 443 N GLN A 34 7.318 2.904 7.126 1.00 0.00 N ATOM 444 CA GLN A 34 7.344 4.306 6.745 1.00 0.00 C ATOM 445 C GLN A 34 6.820 4.477 5.317 1.00 0.00 C ATOM 446 O GLN A 34 5.945 5.305 5.068 1.00 0.00 O ATOM 447 CB GLN A 34 8.752 4.887 6.885 1.00 0.00 C ATOM 448 CG GLN A 34 9.227 4.827 8.339 1.00 0.00 C ATOM 449 CD GLN A 34 8.613 5.961 9.163 1.00 0.00 C ATOM 450 OE1 GLN A 34 8.178 6.976 8.643 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.603 5.734 10.473 1.00 0.00 N ATOM 0 H GLN A 34 8.236 2.469 7.215 1.00 0.00 H new ATOM 0 HA GLN A 34 6.691 4.858 7.421 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.443 4.333 6.250 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.759 5.920 6.538 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.954 3.866 8.775 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.314 4.895 8.373 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.983 4.863 10.843 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.215 6.431 11.108 1.00 0.00 H new ATOM 460 N LYS A 35 7.378 3.681 4.417 1.00 0.00 N ATOM 461 CA LYS A 35 6.978 3.734 3.021 1.00 0.00 C ATOM 462 C LYS A 35 5.454 3.628 2.927 1.00 0.00 C ATOM 463 O LYS A 35 4.854 4.093 1.959 1.00 0.00 O ATOM 464 CB LYS A 35 7.720 2.670 2.210 1.00 0.00 C ATOM 465 CG LYS A 35 8.651 3.315 1.181 1.00 0.00 C ATOM 466 CD LYS A 35 9.407 2.252 0.383 1.00 0.00 C ATOM 467 CE LYS A 35 8.911 2.197 -1.064 1.00 0.00 C ATOM 468 NZ LYS A 35 9.928 1.571 -1.937 1.00 0.00 N ATOM 0 H LYS A 35 8.104 2.996 4.627 1.00 0.00 H new ATOM 0 HA LYS A 35 7.259 4.691 2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.298 2.034 2.881 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.001 2.027 1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.071 3.940 0.502 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.362 3.968 1.687 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.474 2.472 0.397 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.276 1.277 0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.981 1.630 -1.115 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.690 3.204 -1.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.575 1.542 -2.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.806 2.128 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.119 0.603 -1.609 1.00 0.00 H new ATOM 482 N LEU A 36 4.872 3.011 3.945 1.00 0.00 N ATOM 483 CA LEU A 36 3.430 2.837 3.989 1.00 0.00 C ATOM 484 C LEU A 36 2.812 3.952 4.836 1.00 0.00 C ATOM 485 O LEU A 36 1.902 4.646 4.385 1.00 0.00 O ATOM 486 CB LEU A 36 3.075 1.430 4.472 1.00 0.00 C ATOM 487 CG LEU A 36 3.503 0.279 3.559 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.016 -1.064 4.105 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.034 0.517 2.122 1.00 0.00 C ATOM 0 H LEU A 36 5.373 2.625 4.746 1.00 0.00 H new ATOM 0 HA LEU A 36 3.005 2.923 2.989 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.529 1.278 5.451 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.995 1.376 4.609 1.00 0.00 H new ATOM 0 HG LEU A 36 4.592 0.243 3.541 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.334 -1.865 3.437 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.439 -1.229 5.096 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.928 -1.057 4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.351 -0.315 1.493 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.947 0.594 2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.470 1.442 1.746 1.00 0.00 H new ATOM 501 N VAL A 37 3.331 4.089 6.047 1.00 0.00 N ATOM 502 CA VAL A 37 2.842 5.107 6.960 1.00 0.00 C ATOM 503 C VAL A 37 2.862 6.467 6.259 1.00 0.00 C ATOM 504 O VAL A 37 1.943 7.269 6.425 1.00 0.00 O ATOM 505 CB VAL A 37 3.661 5.089 8.252 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.596 6.443 8.962 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.199 3.962 9.178 1.00 0.00 C ATOM 0 H VAL A 37 4.086 3.511 6.417 1.00 0.00 H new ATOM 0 HA VAL A 37 1.809 4.902 7.243 1.00 0.00 H new ATOM 0 HB VAL A 37 4.701 4.900 7.986 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.187 6.403 9.877 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.995 7.217 8.307 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.560 6.675 9.209 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.797 3.971 10.089 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.149 4.107 9.432 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.321 3.003 8.674 1.00 0.00 H new ATOM 517 N ALA A 38 3.918 6.685 5.490 1.00 0.00 N ATOM 518 CA ALA A 38 4.070 7.934 4.763 1.00 0.00 C ATOM 519 C ALA A 38 2.900 8.098 3.790 1.00 0.00 C ATOM 520 O ALA A 38 2.377 9.198 3.622 1.00 0.00 O ATOM 521 CB ALA A 38 5.425 7.951 4.053 1.00 0.00 C ATOM 0 H ALA A 38 4.677 6.018 5.354 1.00 0.00 H new ATOM 0 HA ALA A 38 4.051 8.781 5.448 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.538 8.888 3.508 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.223 7.861 4.790 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.480 7.116 3.355 1.00 0.00 H new ATOM 527 N MET A 39 2.524 6.987 3.174 1.00 0.00 N ATOM 528 CA MET A 39 1.426 6.993 2.223 1.00 0.00 C ATOM 529 C MET A 39 0.107 7.353 2.910 1.00 0.00 C ATOM 530 O MET A 39 -0.800 7.890 2.276 1.00 0.00 O ATOM 531 CB MET A 39 1.304 5.612 1.575 1.00 0.00 C ATOM 532 CG MET A 39 2.566 5.264 0.784 1.00 0.00 C ATOM 533 SD MET A 39 2.257 5.435 -0.966 1.00 0.00 S ATOM 534 CE MET A 39 1.368 3.918 -1.273 1.00 0.00 C ATOM 0 H MET A 39 2.961 6.076 3.315 1.00 0.00 H new ATOM 0 HA MET A 39 1.634 7.745 1.461 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.134 4.859 2.345 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.438 5.592 0.913 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.384 5.919 1.083 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.876 4.244 1.009 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.143 3.837 -2.336 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.979 3.069 -0.966 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.438 3.920 -0.704 1.00 0.00 H new ATOM 544 N GLY A 40 0.044 7.045 4.196 1.00 0.00 N ATOM 545 CA GLY A 40 -1.149 7.330 4.976 1.00 0.00 C ATOM 546 C GLY A 40 -1.735 6.047 5.570 1.00 0.00 C ATOM 547 O GLY A 40 -2.946 5.837 5.530 1.00 0.00 O ATOM 0 H GLY A 40 0.799 6.601 4.718 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.906 8.028 5.777 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.893 7.816 4.345 1.00 0.00 H new ATOM 551 N PHE A 41 -0.848 5.222 6.107 1.00 0.00 N ATOM 552 CA PHE A 41 -1.262 3.966 6.709 1.00 0.00 C ATOM 553 C PHE A 41 -0.811 3.882 8.168 1.00 0.00 C ATOM 554 O PHE A 41 0.111 4.586 8.578 1.00 0.00 O ATOM 555 CB PHE A 41 -0.588 2.846 5.914 1.00 0.00 C ATOM 556 CG PHE A 41 -1.212 2.596 4.539 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.561 2.483 4.415 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.417 2.488 3.441 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.140 2.251 3.140 1.00 0.00 C ATOM 560 CE2 PHE A 41 -0.995 2.256 2.165 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.345 2.142 2.041 1.00 0.00 C ATOM 0 H PHE A 41 0.156 5.399 6.138 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.349 3.884 6.688 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.466 3.090 5.784 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.632 1.925 6.495 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.192 2.570 5.287 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.655 2.579 3.540 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.212 2.161 3.042 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.363 2.170 1.293 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.785 1.965 1.071 1.00 0.00 H new ATOM 571 N ASP A 42 -1.482 3.015 8.912 1.00 0.00 N ATOM 572 CA ASP A 42 -1.162 2.830 10.318 1.00 0.00 C ATOM 573 C ASP A 42 -0.037 1.800 10.448 1.00 0.00 C ATOM 574 O ASP A 42 -0.109 0.720 9.865 1.00 0.00 O ATOM 575 CB ASP A 42 -2.372 2.309 11.094 1.00 0.00 C ATOM 576 CG ASP A 42 -2.445 2.756 12.555 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.705 3.705 12.896 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.238 2.140 13.299 1.00 0.00 O ATOM 0 H ASP A 42 -2.246 2.433 8.568 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.861 3.795 10.726 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.279 2.635 10.585 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.363 1.219 11.063 1.00 0.00 H new ATOM 583 N ARG A 43 0.975 2.172 11.218 1.00 0.00 N ATOM 584 CA ARG A 43 2.113 1.294 11.433 1.00 0.00 C ATOM 585 C ARG A 43 1.647 -0.157 11.562 1.00 0.00 C ATOM 586 O ARG A 43 2.182 -1.046 10.902 1.00 0.00 O ATOM 587 CB ARG A 43 2.883 1.690 12.695 1.00 0.00 C ATOM 588 CG ARG A 43 4.163 0.864 12.838 1.00 0.00 C ATOM 589 CD ARG A 43 5.316 1.725 13.357 1.00 0.00 C ATOM 590 NE ARG A 43 6.560 0.925 13.413 1.00 0.00 N ATOM 591 CZ ARG A 43 6.801 -0.027 14.325 1.00 0.00 C ATOM 592 NH1 ARG A 43 5.885 -0.302 15.263 1.00 0.00 N ATOM 593 NH2 ARG A 43 7.958 -0.702 14.299 1.00 0.00 N ATOM 0 H ARG A 43 1.031 3.069 11.700 1.00 0.00 H new ATOM 0 HA ARG A 43 2.774 1.391 10.572 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.133 2.750 12.655 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.252 1.544 13.571 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.989 0.033 13.521 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.432 0.433 11.873 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.458 2.588 12.706 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.076 2.109 14.348 1.00 0.00 H new ATOM 0 HE ARG A 43 7.279 1.110 12.714 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.005 0.213 15.283 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.068 -1.026 15.957 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.655 -0.491 13.585 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.141 -1.427 14.993 1.00 0.00 H new ATOM 607 N THR A 44 0.654 -0.353 12.418 1.00 0.00 N ATOM 608 CA THR A 44 0.110 -1.681 12.642 1.00 0.00 C ATOM 609 C THR A 44 -0.335 -2.305 11.318 1.00 0.00 C ATOM 610 O THR A 44 0.211 -3.322 10.892 1.00 0.00 O ATOM 611 CB THR A 44 -1.020 -1.562 13.667 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.345 -1.326 14.900 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.750 -2.888 13.890 1.00 0.00 C ATOM 0 H THR A 44 0.212 0.386 12.965 1.00 0.00 H new ATOM 0 HA THR A 44 0.866 -2.355 13.046 1.00 0.00 H new ATOM 0 HB THR A 44 -1.733 -0.807 13.336 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.003 -1.234 15.621 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.542 -2.748 14.626 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.184 -3.227 12.949 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.044 -3.635 14.254 1.00 0.00 H new ATOM 621 N GLN A 45 -1.323 -1.671 10.703 1.00 0.00 N ATOM 622 CA GLN A 45 -1.848 -2.152 9.436 1.00 0.00 C ATOM 623 C GLN A 45 -0.706 -2.622 8.533 1.00 0.00 C ATOM 624 O GLN A 45 -0.842 -3.616 7.821 1.00 0.00 O ATOM 625 CB GLN A 45 -2.685 -1.074 8.745 1.00 0.00 C ATOM 626 CG GLN A 45 -3.892 -0.685 9.601 1.00 0.00 C ATOM 627 CD GLN A 45 -5.192 -0.812 8.805 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.930 -1.776 8.922 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.431 0.213 7.991 1.00 0.00 N ATOM 0 H GLN A 45 -1.774 -0.828 11.059 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.502 -3.001 9.634 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.069 -0.195 8.558 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.024 -1.438 7.775 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.938 -1.324 10.483 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.777 0.340 9.955 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.771 0.989 7.941 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.274 0.223 7.417 1.00 0.00 H new ATOM 638 N VAL A 46 0.395 -1.886 8.593 1.00 0.00 N ATOM 639 CA VAL A 46 1.559 -2.216 7.789 1.00 0.00 C ATOM 640 C VAL A 46 2.154 -3.538 8.278 1.00 0.00 C ATOM 641 O VAL A 46 2.169 -4.525 7.544 1.00 0.00 O ATOM 642 CB VAL A 46 2.562 -1.061 7.823 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.753 -1.341 6.903 1.00 0.00 C ATOM 644 CG2 VAL A 46 1.887 0.263 7.458 1.00 0.00 C ATOM 0 H VAL A 46 0.505 -1.063 9.186 1.00 0.00 H new ATOM 0 HA VAL A 46 1.276 -2.353 6.745 1.00 0.00 H new ATOM 0 HB VAL A 46 2.939 -0.975 8.842 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.451 -0.504 6.946 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.257 -2.251 7.228 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.400 -1.467 5.879 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.622 1.067 7.490 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.469 0.193 6.454 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.089 0.473 8.170 1.00 0.00 H new ATOM 654 N GLU A 47 2.629 -3.515 9.515 1.00 0.00 N ATOM 655 CA GLU A 47 3.223 -4.700 10.110 1.00 0.00 C ATOM 656 C GLU A 47 2.367 -5.931 9.809 1.00 0.00 C ATOM 657 O GLU A 47 2.857 -6.911 9.251 1.00 0.00 O ATOM 658 CB GLU A 47 3.413 -4.519 11.618 1.00 0.00 C ATOM 659 CG GLU A 47 4.515 -3.499 11.913 1.00 0.00 C ATOM 660 CD GLU A 47 5.260 -3.854 13.201 1.00 0.00 C ATOM 661 OE1 GLU A 47 5.752 -5.001 13.274 1.00 0.00 O ATOM 662 OE2 GLU A 47 5.321 -2.971 14.083 1.00 0.00 O ATOM 0 H GLU A 47 2.614 -2.695 10.121 1.00 0.00 H new ATOM 0 HA GLU A 47 4.208 -4.850 9.668 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.477 -4.189 12.069 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.667 -5.476 12.074 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.217 -3.466 11.080 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.080 -2.504 12.003 1.00 0.00 H new ATOM 669 N VAL A 48 1.102 -5.841 10.192 1.00 0.00 N ATOM 670 CA VAL A 48 0.172 -6.935 9.971 1.00 0.00 C ATOM 671 C VAL A 48 0.289 -7.412 8.521 1.00 0.00 C ATOM 672 O VAL A 48 0.485 -8.599 8.268 1.00 0.00 O ATOM 673 CB VAL A 48 -1.246 -6.502 10.345 1.00 0.00 C ATOM 674 CG1 VAL A 48 -2.270 -7.561 9.934 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.348 -6.192 11.840 1.00 0.00 C ATOM 0 H VAL A 48 0.699 -5.026 10.655 1.00 0.00 H new ATOM 0 HA VAL A 48 0.418 -7.781 10.613 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.472 -5.588 9.797 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.270 -7.227 10.212 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.224 -7.712 8.855 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.047 -8.499 10.441 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.367 -5.886 12.080 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.092 -7.082 12.414 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.659 -5.386 12.092 1.00 0.00 H new ATOM 685 N ALA A 49 0.162 -6.461 7.608 1.00 0.00 N ATOM 686 CA ALA A 49 0.251 -6.768 6.190 1.00 0.00 C ATOM 687 C ALA A 49 1.646 -7.314 5.877 1.00 0.00 C ATOM 688 O ALA A 49 1.789 -8.470 5.480 1.00 0.00 O ATOM 689 CB ALA A 49 -0.082 -5.518 5.374 1.00 0.00 C ATOM 0 H ALA A 49 -0.002 -5.477 7.822 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.473 -7.536 5.918 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.015 -5.749 4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.093 -5.188 5.611 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.625 -4.725 5.618 1.00 0.00 H new ATOM 695 N LEU A 50 2.638 -6.457 6.068 1.00 0.00 N ATOM 696 CA LEU A 50 4.016 -6.840 5.811 1.00 0.00 C ATOM 697 C LEU A 50 4.227 -8.293 6.241 1.00 0.00 C ATOM 698 O LEU A 50 5.021 -9.013 5.638 1.00 0.00 O ATOM 699 CB LEU A 50 4.979 -5.855 6.479 1.00 0.00 C ATOM 700 CG LEU A 50 5.293 -4.583 5.689 1.00 0.00 C ATOM 701 CD1 LEU A 50 5.791 -3.472 6.615 1.00 0.00 C ATOM 702 CD2 LEU A 50 6.280 -4.871 4.556 1.00 0.00 C ATOM 0 H LEU A 50 2.515 -5.499 6.397 1.00 0.00 H new ATOM 0 HA LEU A 50 4.232 -6.789 4.744 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.561 -5.566 7.443 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.916 -6.374 6.681 1.00 0.00 H new ATOM 0 HG LEU A 50 4.370 -4.229 5.229 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.007 -2.579 6.028 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.024 -3.244 7.355 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.698 -3.801 7.123 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.486 -3.950 4.010 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.208 -5.262 4.973 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.850 -5.607 3.877 1.00 0.00 H new ATOM 714 N ALA A 51 3.501 -8.681 7.279 1.00 0.00 N ATOM 715 CA ALA A 51 3.598 -10.035 7.796 1.00 0.00 C ATOM 716 C ALA A 51 3.098 -11.018 6.736 1.00 0.00 C ATOM 717 O ALA A 51 3.842 -11.893 6.296 1.00 0.00 O ATOM 718 CB ALA A 51 2.812 -10.140 9.105 1.00 0.00 C ATOM 0 H ALA A 51 2.843 -8.081 7.776 1.00 0.00 H new ATOM 0 HA ALA A 51 4.635 -10.288 8.017 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.885 -11.156 9.493 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.225 -9.443 9.834 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.766 -9.896 8.922 1.00 0.00 H new ATOM 724 N ALA A 52 1.841 -10.841 6.356 1.00 0.00 N ATOM 725 CA ALA A 52 1.234 -11.702 5.356 1.00 0.00 C ATOM 726 C ALA A 52 1.906 -11.458 4.003 1.00 0.00 C ATOM 727 O ALA A 52 2.012 -12.371 3.185 1.00 0.00 O ATOM 728 CB ALA A 52 -0.274 -11.447 5.311 1.00 0.00 C ATOM 0 H ALA A 52 1.227 -10.114 6.723 1.00 0.00 H new ATOM 0 HA ALA A 52 1.381 -12.751 5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.730 -12.093 4.561 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.709 -11.662 6.287 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.459 -10.404 5.053 1.00 0.00 H new ATOM 734 N ALA A 53 2.344 -10.223 3.810 1.00 0.00 N ATOM 735 CA ALA A 53 3.004 -9.848 2.570 1.00 0.00 C ATOM 736 C ALA A 53 4.402 -10.468 2.534 1.00 0.00 C ATOM 737 O ALA A 53 5.056 -10.473 1.493 1.00 0.00 O ATOM 738 CB ALA A 53 3.039 -8.323 2.451 1.00 0.00 C ATOM 0 H ALA A 53 2.255 -9.469 4.491 1.00 0.00 H new ATOM 0 HA ALA A 53 2.452 -10.229 1.711 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.534 -8.042 1.521 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.021 -7.935 2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.588 -7.905 3.295 1.00 0.00 H new ATOM 744 N ASP A 54 4.819 -10.977 3.685 1.00 0.00 N ATOM 745 CA ASP A 54 6.128 -11.598 3.798 1.00 0.00 C ATOM 746 C ASP A 54 7.207 -10.571 3.450 1.00 0.00 C ATOM 747 O ASP A 54 8.115 -10.858 2.672 1.00 0.00 O ATOM 748 CB ASP A 54 6.265 -12.774 2.829 1.00 0.00 C ATOM 749 CG ASP A 54 5.654 -14.089 3.317 1.00 0.00 C ATOM 750 OD1 ASP A 54 4.661 -14.007 4.072 1.00 0.00 O ATOM 751 OD2 ASP A 54 6.193 -15.146 2.924 1.00 0.00 O ATOM 0 H ASP A 54 4.273 -10.972 4.547 1.00 0.00 H new ATOM 0 HA ASP A 54 6.243 -11.958 4.821 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.797 -12.502 1.883 1.00 0.00 H new ATOM 0 HB3 ASP A 54 7.323 -12.936 2.626 1.00 0.00 H new ATOM 756 N ASP A 55 7.072 -9.394 4.045 1.00 0.00 N ATOM 757 CA ASP A 55 8.024 -8.322 3.808 1.00 0.00 C ATOM 758 C ASP A 55 7.936 -7.881 2.345 1.00 0.00 C ATOM 759 O ASP A 55 8.951 -7.573 1.724 1.00 0.00 O ATOM 760 CB ASP A 55 9.457 -8.790 4.074 1.00 0.00 C ATOM 761 CG ASP A 55 10.506 -7.677 4.097 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.085 -6.501 4.145 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.706 -8.027 4.065 1.00 0.00 O ATOM 0 H ASP A 55 6.318 -9.160 4.690 1.00 0.00 H new ATOM 0 HA ASP A 55 7.781 -7.500 4.482 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.481 -9.312 5.031 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.735 -9.515 3.309 1.00 0.00 H new ATOM 768 N ASP A 56 6.711 -7.865 1.839 1.00 0.00 N ATOM 769 CA ASP A 56 6.477 -7.467 0.461 1.00 0.00 C ATOM 770 C ASP A 56 5.619 -6.200 0.440 1.00 0.00 C ATOM 771 O ASP A 56 4.407 -6.263 0.639 1.00 0.00 O ATOM 772 CB ASP A 56 5.728 -8.557 -0.308 1.00 0.00 C ATOM 773 CG ASP A 56 5.659 -8.349 -1.822 1.00 0.00 C ATOM 774 OD1 ASP A 56 5.794 -7.179 -2.241 1.00 0.00 O ATOM 775 OD2 ASP A 56 5.471 -9.364 -2.526 1.00 0.00 O ATOM 0 H ASP A 56 5.871 -8.121 2.358 1.00 0.00 H new ATOM 0 HA ASP A 56 7.445 -7.295 -0.009 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.208 -9.515 -0.110 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.712 -8.622 0.081 1.00 0.00 H new ATOM 780 N LEU A 57 6.282 -5.079 0.198 1.00 0.00 N ATOM 781 CA LEU A 57 5.596 -3.799 0.149 1.00 0.00 C ATOM 782 C LEU A 57 4.504 -3.852 -0.921 1.00 0.00 C ATOM 783 O LEU A 57 3.334 -3.603 -0.633 1.00 0.00 O ATOM 784 CB LEU A 57 6.599 -2.660 -0.051 1.00 0.00 C ATOM 785 CG LEU A 57 6.713 -1.657 1.099 1.00 0.00 C ATOM 786 CD1 LEU A 57 7.795 -0.615 0.811 1.00 0.00 C ATOM 787 CD2 LEU A 57 5.359 -1.010 1.398 1.00 0.00 C ATOM 0 H LEU A 57 7.287 -5.030 0.034 1.00 0.00 H new ATOM 0 HA LEU A 57 5.103 -3.594 1.099 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.583 -3.095 -0.226 1.00 0.00 H new ATOM 0 HB3 LEU A 57 6.326 -2.116 -0.955 1.00 0.00 H new ATOM 0 HG LEU A 57 7.017 -2.197 1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 57 7.856 0.086 1.644 1.00 0.00 H new ATOM 0 HD12 LEU A 57 8.756 -1.114 0.685 1.00 0.00 H new ATOM 0 HD13 LEU A 57 7.545 -0.074 -0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 57 5.468 -0.301 2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 57 5.002 -0.486 0.511 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.641 -1.781 1.677 1.00 0.00 H new ATOM 799 N THR A 58 4.924 -4.178 -2.135 1.00 0.00 N ATOM 800 CA THR A 58 3.997 -4.266 -3.249 1.00 0.00 C ATOM 801 C THR A 58 2.700 -4.949 -2.811 1.00 0.00 C ATOM 802 O THR A 58 1.614 -4.398 -2.986 1.00 0.00 O ATOM 803 CB THR A 58 4.705 -4.988 -4.398 1.00 0.00 C ATOM 804 OG1 THR A 58 5.619 -4.020 -4.905 1.00 0.00 O ATOM 805 CG2 THR A 58 3.770 -5.272 -5.576 1.00 0.00 C ATOM 0 H THR A 58 5.895 -4.384 -2.371 1.00 0.00 H new ATOM 0 HA THR A 58 3.705 -3.276 -3.599 1.00 0.00 H new ATOM 0 HB THR A 58 5.124 -5.926 -4.034 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.122 -4.405 -5.653 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.322 -5.785 -6.363 1.00 0.00 H new ATOM 0 HG22 THR A 58 2.945 -5.901 -5.242 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.376 -4.332 -5.963 1.00 0.00 H new ATOM 813 N VAL A 59 2.855 -6.138 -2.248 1.00 0.00 N ATOM 814 CA VAL A 59 1.710 -6.902 -1.783 1.00 0.00 C ATOM 815 C VAL A 59 1.090 -6.197 -0.575 1.00 0.00 C ATOM 816 O VAL A 59 -0.108 -5.918 -0.562 1.00 0.00 O ATOM 817 CB VAL A 59 2.128 -8.343 -1.485 1.00 0.00 C ATOM 818 CG1 VAL A 59 0.927 -9.182 -1.045 1.00 0.00 C ATOM 819 CG2 VAL A 59 2.824 -8.973 -2.694 1.00 0.00 C ATOM 0 H VAL A 59 3.757 -6.591 -2.103 1.00 0.00 H new ATOM 0 HA VAL A 59 0.945 -6.954 -2.558 1.00 0.00 H new ATOM 0 HB VAL A 59 2.841 -8.322 -0.661 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.252 -10.202 -0.839 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.493 -8.751 -0.143 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.180 -9.192 -1.839 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.111 -9.997 -2.456 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.143 -8.976 -3.545 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.714 -8.395 -2.943 1.00 0.00 H new ATOM 829 N ALA A 60 1.933 -5.930 0.411 1.00 0.00 N ATOM 830 CA ALA A 60 1.483 -5.264 1.621 1.00 0.00 C ATOM 831 C ALA A 60 0.579 -4.088 1.245 1.00 0.00 C ATOM 832 O ALA A 60 -0.568 -4.016 1.684 1.00 0.00 O ATOM 833 CB ALA A 60 2.695 -4.826 2.445 1.00 0.00 C ATOM 0 H ALA A 60 2.926 -6.163 0.397 1.00 0.00 H new ATOM 0 HA ALA A 60 0.898 -5.946 2.238 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.357 -4.326 3.353 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.289 -5.700 2.712 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.305 -4.139 1.858 1.00 0.00 H new ATOM 839 N VAL A 61 1.130 -3.195 0.435 1.00 0.00 N ATOM 840 CA VAL A 61 0.388 -2.026 -0.006 1.00 0.00 C ATOM 841 C VAL A 61 -1.048 -2.436 -0.342 1.00 0.00 C ATOM 842 O VAL A 61 -2.000 -1.839 0.158 1.00 0.00 O ATOM 843 CB VAL A 61 1.110 -1.360 -1.179 1.00 0.00 C ATOM 844 CG1 VAL A 61 0.273 -0.219 -1.761 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.495 -0.865 -0.760 1.00 0.00 C ATOM 0 H VAL A 61 2.081 -3.258 0.073 1.00 0.00 H new ATOM 0 HA VAL A 61 0.336 -1.283 0.790 1.00 0.00 H new ATOM 0 HB VAL A 61 1.244 -2.109 -1.959 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.809 0.238 -2.593 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.681 -0.611 -2.115 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.094 0.530 -0.990 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.987 -0.396 -1.612 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.393 -0.138 0.046 1.00 0.00 H new ATOM 0 HG23 VAL A 61 3.094 -1.708 -0.415 1.00 0.00 H new ATOM 855 N GLU A 62 -1.157 -3.451 -1.187 1.00 0.00 N ATOM 856 CA GLU A 62 -2.460 -3.947 -1.595 1.00 0.00 C ATOM 857 C GLU A 62 -3.311 -4.278 -0.368 1.00 0.00 C ATOM 858 O GLU A 62 -4.503 -3.977 -0.334 1.00 0.00 O ATOM 859 CB GLU A 62 -2.321 -5.164 -2.511 1.00 0.00 C ATOM 860 CG GLU A 62 -1.623 -4.789 -3.820 1.00 0.00 C ATOM 861 CD GLU A 62 -2.525 -3.912 -4.690 1.00 0.00 C ATOM 862 OE1 GLU A 62 -3.732 -4.229 -4.757 1.00 0.00 O ATOM 863 OE2 GLU A 62 -1.987 -2.944 -5.270 1.00 0.00 O ATOM 0 H GLU A 62 -0.365 -3.943 -1.600 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.964 -3.163 -2.161 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.753 -5.943 -2.002 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.307 -5.576 -2.726 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.695 -4.260 -3.603 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.354 -5.694 -4.365 1.00 0.00 H new ATOM 870 N ILE A 63 -2.665 -4.894 0.611 1.00 0.00 N ATOM 871 CA ILE A 63 -3.348 -5.270 1.838 1.00 0.00 C ATOM 872 C ILE A 63 -3.801 -4.007 2.572 1.00 0.00 C ATOM 873 O ILE A 63 -4.953 -3.908 2.992 1.00 0.00 O ATOM 874 CB ILE A 63 -2.463 -6.188 2.684 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.386 -7.590 2.075 1.00 0.00 C ATOM 876 CG2 ILE A 63 -2.937 -6.220 4.138 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.167 -8.350 2.601 1.00 0.00 C ATOM 0 H ILE A 63 -1.676 -5.142 0.580 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.245 -5.848 1.613 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.452 -5.781 2.684 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.294 -8.144 2.312 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.332 -7.516 0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.291 -6.880 4.717 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.897 -5.214 4.556 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.962 -6.589 4.179 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.136 -9.343 2.153 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.259 -7.806 2.341 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.236 -8.443 3.685 1.00 0.00 H new ATOM 889 N LEU A 64 -2.872 -3.071 2.704 1.00 0.00 N ATOM 890 CA LEU A 64 -3.162 -1.818 3.379 1.00 0.00 C ATOM 891 C LEU A 64 -4.353 -1.141 2.698 1.00 0.00 C ATOM 892 O LEU A 64 -5.275 -0.676 3.369 1.00 0.00 O ATOM 893 CB LEU A 64 -1.910 -0.942 3.444 1.00 0.00 C ATOM 894 CG LEU A 64 -0.844 -1.368 4.456 1.00 0.00 C ATOM 895 CD1 LEU A 64 -0.986 -0.586 5.763 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.880 -2.880 4.685 1.00 0.00 C ATOM 0 H LEU A 64 -1.918 -3.156 2.355 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.448 -2.000 4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.454 -0.920 2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.216 0.078 3.677 1.00 0.00 H new ATOM 0 HG LEU A 64 0.136 -1.128 4.043 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.217 -0.908 6.465 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.873 0.480 5.564 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.970 -0.772 6.193 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.113 -3.157 5.408 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.860 -3.167 5.067 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.693 -3.395 3.743 1.00 0.00 H new ATOM 908 N MET A 65 -4.296 -1.105 1.375 1.00 0.00 N ATOM 909 CA MET A 65 -5.358 -0.492 0.596 1.00 0.00 C ATOM 910 C MET A 65 -6.724 -1.054 0.994 1.00 0.00 C ATOM 911 O MET A 65 -7.651 -0.298 1.280 1.00 0.00 O ATOM 912 CB MET A 65 -5.114 -0.749 -0.892 1.00 0.00 C ATOM 913 CG MET A 65 -4.050 0.201 -1.445 1.00 0.00 C ATOM 914 SD MET A 65 -4.759 1.242 -2.710 1.00 0.00 S ATOM 915 CE MET A 65 -3.278 2.006 -3.349 1.00 0.00 C ATOM 0 H MET A 65 -3.530 -1.491 0.822 1.00 0.00 H new ATOM 0 HA MET A 65 -5.355 0.580 0.794 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.797 -1.781 -1.039 1.00 0.00 H new ATOM 0 HB3 MET A 65 -6.045 -0.620 -1.444 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.646 0.816 -0.641 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.219 -0.371 -1.857 1.00 0.00 H new ATOM 0 HE1 MET A 65 -3.541 2.693 -4.154 1.00 0.00 H new ATOM 0 HE2 MET A 65 -2.779 2.556 -2.551 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.608 1.237 -3.733 1.00 0.00 H new