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= -0.0825 K(o=-0.082,f=-1.7!) USER MOD Single : A 34 GLN : amide:sc= -0.114 K(o=-0.11,f=-1.4!) USER MOD Single : A 35 LYS NZ :NH3+ -119:sc= 0.366 (180deg=-0.00592) 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 11.289 -0.718 9.312 1.00 0.00 N ATOM 378 CA GLU A 30 10.855 0.646 9.566 1.00 0.00 C ATOM 379 C GLU A 30 10.656 1.395 8.247 1.00 0.00 C ATOM 380 O GLU A 30 9.630 2.043 8.045 1.00 0.00 O ATOM 381 CB GLU A 30 11.851 1.378 10.468 1.00 0.00 C ATOM 382 CG GLU A 30 11.193 2.582 11.146 1.00 0.00 C ATOM 383 CD GLU A 30 12.009 3.855 10.915 1.00 0.00 C ATOM 384 OE1 GLU A 30 13.254 3.740 10.917 1.00 0.00 O ATOM 385 OE2 GLU A 30 11.370 4.915 10.741 1.00 0.00 O ATOM 0 HA GLU A 30 9.899 0.611 10.088 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.233 0.693 11.225 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.706 1.710 9.878 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.184 2.717 10.756 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.099 2.395 12.216 1.00 0.00 H new ATOM 392 N GLU A 31 11.654 1.280 7.382 1.00 0.00 N ATOM 393 CA GLU A 31 11.601 1.938 6.088 1.00 0.00 C ATOM 394 C GLU A 31 10.227 1.737 5.445 1.00 0.00 C ATOM 395 O GLU A 31 9.577 2.702 5.047 1.00 0.00 O ATOM 396 CB GLU A 31 12.715 1.432 5.170 1.00 0.00 C ATOM 397 CG GLU A 31 13.532 2.596 4.605 1.00 0.00 C ATOM 398 CD GLU A 31 14.035 2.280 3.195 1.00 0.00 C ATOM 399 OE1 GLU A 31 14.553 1.156 3.016 1.00 0.00 O ATOM 400 OE2 GLU A 31 13.890 3.169 2.328 1.00 0.00 O ATOM 0 H GLU A 31 12.503 0.741 7.552 1.00 0.00 H new ATOM 0 HA GLU A 31 11.756 3.006 6.239 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.369 0.759 5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.283 0.855 4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.920 3.498 4.583 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.379 2.802 5.259 1.00 0.00 H new ATOM 407 N GLN A 32 9.826 0.477 5.365 1.00 0.00 N ATOM 408 CA GLN A 32 8.541 0.137 4.777 1.00 0.00 C ATOM 409 C GLN A 32 7.410 0.837 5.533 1.00 0.00 C ATOM 410 O GLN A 32 6.610 1.554 4.935 1.00 0.00 O ATOM 411 CB GLN A 32 8.331 -1.379 4.757 1.00 0.00 C ATOM 412 CG GLN A 32 9.463 -2.079 4.003 1.00 0.00 C ATOM 413 CD GLN A 32 9.516 -3.568 4.351 1.00 0.00 C ATOM 414 OE1 GLN A 32 9.186 -3.987 5.448 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.947 -4.341 3.358 1.00 0.00 N ATOM 0 H GLN A 32 10.368 -0.321 5.697 1.00 0.00 H new ATOM 0 HA GLN A 32 8.532 0.486 3.744 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.282 -1.756 5.778 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.376 -1.611 4.285 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.319 -1.958 2.929 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.415 -1.610 4.252 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.207 -3.925 2.464 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.017 -5.350 3.491 1.00 0.00 H new ATOM 424 N ILE A 33 7.380 0.604 6.837 1.00 0.00 N ATOM 425 CA ILE A 33 6.360 1.203 7.681 1.00 0.00 C ATOM 426 C ILE A 33 6.233 2.690 7.342 1.00 0.00 C ATOM 427 O ILE A 33 5.127 3.227 7.296 1.00 0.00 O ATOM 428 CB ILE A 33 6.659 0.932 9.157 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.501 -0.554 9.485 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.796 1.814 10.062 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.688 -1.063 10.306 1.00 0.00 C ATOM 0 H ILE A 33 8.046 0.009 7.330 1.00 0.00 H new ATOM 0 HA ILE A 33 5.389 0.747 7.488 1.00 0.00 H new ATOM 0 HB ILE A 33 7.699 1.195 9.349 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.576 -0.711 10.040 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.420 -1.127 8.562 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.028 1.602 11.106 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.002 2.863 9.851 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.742 1.606 9.875 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.551 -2.122 10.526 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.608 -0.926 9.738 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.751 -0.504 11.240 1.00 0.00 H new ATOM 443 N GLN A 34 7.380 3.312 7.114 1.00 0.00 N ATOM 444 CA GLN A 34 7.411 4.726 6.780 1.00 0.00 C ATOM 445 C GLN A 34 6.966 4.940 5.332 1.00 0.00 C ATOM 446 O GLN A 34 6.304 5.929 5.021 1.00 0.00 O ATOM 447 CB GLN A 34 8.802 5.316 7.020 1.00 0.00 C ATOM 448 CG GLN A 34 9.160 5.290 8.507 1.00 0.00 C ATOM 449 CD GLN A 34 8.423 6.395 9.268 1.00 0.00 C ATOM 450 OE1 GLN A 34 8.036 7.412 8.716 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.252 6.139 10.562 1.00 0.00 N ATOM 0 H GLN A 34 8.295 2.863 7.154 1.00 0.00 H new ATOM 0 HA GLN A 34 6.713 5.249 7.434 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.543 4.751 6.454 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.834 6.342 6.653 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.903 4.319 8.930 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.236 5.416 8.628 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.601 5.267 10.960 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.772 6.815 11.156 1.00 0.00 H new ATOM 460 N LYS A 35 7.349 3.997 4.484 1.00 0.00 N ATOM 461 CA LYS A 35 6.999 4.069 3.076 1.00 0.00 C ATOM 462 C LYS A 35 5.480 3.952 2.926 1.00 0.00 C ATOM 463 O LYS A 35 4.909 4.448 1.956 1.00 0.00 O ATOM 464 CB LYS A 35 7.778 3.024 2.275 1.00 0.00 C ATOM 465 CG LYS A 35 8.831 3.688 1.386 1.00 0.00 C ATOM 466 CD LYS A 35 9.590 2.645 0.563 1.00 0.00 C ATOM 467 CE LYS A 35 10.717 2.013 1.383 1.00 0.00 C ATOM 468 NZ LYS A 35 11.904 1.770 0.533 1.00 0.00 N ATOM 0 H LYS A 35 7.899 3.178 4.745 1.00 0.00 H new ATOM 0 HA LYS A 35 7.288 5.035 2.661 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.261 2.324 2.957 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.090 2.445 1.659 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.350 4.403 0.719 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.532 4.250 2.004 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.901 1.870 0.227 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.004 3.112 -0.331 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.984 2.669 2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.375 1.074 1.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.116 0.752 0.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.712 2.101 -0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.720 2.286 0.920 1.00 0.00 H new ATOM 482 N LEU A 36 4.871 3.293 3.900 1.00 0.00 N ATOM 483 CA LEU A 36 3.430 3.105 3.889 1.00 0.00 C ATOM 484 C LEU A 36 2.772 4.184 4.750 1.00 0.00 C ATOM 485 O LEU A 36 1.853 4.867 4.300 1.00 0.00 O ATOM 486 CB LEU A 36 3.073 1.678 4.312 1.00 0.00 C ATOM 487 CG LEU A 36 3.586 0.560 3.402 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.165 -0.813 3.929 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.138 0.781 1.956 1.00 0.00 C ATOM 0 H LEU A 36 5.349 2.882 4.702 1.00 0.00 H new ATOM 0 HA LEU A 36 3.039 3.221 2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.463 1.510 5.316 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.988 1.600 4.374 1.00 0.00 H new ATOM 0 HG LEU A 36 4.676 0.587 3.409 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.543 -1.590 3.264 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.575 -0.960 4.928 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.077 -0.869 3.971 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.516 -0.028 1.330 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.049 0.796 1.911 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.529 1.732 1.595 1.00 0.00 H new ATOM 501 N VAL A 37 3.268 4.305 5.972 1.00 0.00 N ATOM 502 CA VAL A 37 2.740 5.290 6.900 1.00 0.00 C ATOM 503 C VAL A 37 2.757 6.669 6.238 1.00 0.00 C ATOM 504 O VAL A 37 1.866 7.485 6.471 1.00 0.00 O ATOM 505 CB VAL A 37 3.526 5.248 8.213 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.235 6.484 9.066 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.228 3.963 8.988 1.00 0.00 C ATOM 0 H VAL A 37 4.030 3.737 6.341 1.00 0.00 H new ATOM 0 HA VAL A 37 1.704 5.061 7.150 1.00 0.00 H new ATOM 0 HB VAL A 37 4.588 5.253 7.969 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.806 6.429 9.993 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.521 7.381 8.516 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.171 6.524 9.297 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.799 3.958 9.917 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.163 3.914 9.216 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.510 3.100 8.384 1.00 0.00 H new ATOM 517 N ALA A 38 3.780 6.888 5.426 1.00 0.00 N ATOM 518 CA ALA A 38 3.925 8.154 4.728 1.00 0.00 C ATOM 519 C ALA A 38 2.782 8.312 3.724 1.00 0.00 C ATOM 520 O ALA A 38 2.356 9.428 3.432 1.00 0.00 O ATOM 521 CB ALA A 38 5.300 8.215 4.060 1.00 0.00 C ATOM 0 H ALA A 38 4.517 6.209 5.236 1.00 0.00 H new ATOM 0 HA ALA A 38 3.866 8.987 5.429 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.408 9.165 3.536 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.077 8.128 4.819 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.395 7.395 3.348 1.00 0.00 H new ATOM 527 N MET A 39 2.317 7.177 3.222 1.00 0.00 N ATOM 528 CA MET A 39 1.231 7.175 2.256 1.00 0.00 C ATOM 529 C MET A 39 -0.113 7.431 2.942 1.00 0.00 C ATOM 530 O MET A 39 -1.042 7.946 2.322 1.00 0.00 O ATOM 531 CB MET A 39 1.188 5.825 1.538 1.00 0.00 C ATOM 532 CG MET A 39 2.483 5.577 0.760 1.00 0.00 C ATOM 533 SD MET A 39 2.184 5.745 -0.991 1.00 0.00 S ATOM 534 CE MET A 39 2.285 4.033 -1.489 1.00 0.00 C ATOM 0 H MET A 39 2.672 6.253 3.466 1.00 0.00 H new ATOM 0 HA MET A 39 1.409 7.974 1.536 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.038 5.027 2.265 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.339 5.799 0.855 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.248 6.286 1.076 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.863 4.579 0.978 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.120 3.956 -2.564 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.272 3.640 -1.244 1.00 0.00 H new ATOM 0 HE3 MET A 39 1.524 3.456 -0.963 1.00 0.00 H new ATOM 544 N GLY A 40 -0.173 7.060 4.212 1.00 0.00 N ATOM 545 CA GLY A 40 -1.387 7.243 4.989 1.00 0.00 C ATOM 546 C GLY A 40 -1.891 5.908 5.542 1.00 0.00 C ATOM 547 O GLY A 40 -3.077 5.598 5.440 1.00 0.00 O ATOM 0 H GLY A 40 0.600 6.633 4.723 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.196 7.932 5.811 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.157 7.696 4.365 1.00 0.00 H new ATOM 551 N PHE A 41 -0.965 5.154 6.115 1.00 0.00 N ATOM 552 CA PHE A 41 -1.300 3.860 6.683 1.00 0.00 C ATOM 553 C PHE A 41 -0.810 3.753 8.129 1.00 0.00 C ATOM 554 O PHE A 41 0.118 4.454 8.527 1.00 0.00 O ATOM 555 CB PHE A 41 -0.589 2.802 5.837 1.00 0.00 C ATOM 556 CG PHE A 41 -1.240 2.554 4.475 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.576 2.312 4.394 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.483 2.575 3.346 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.180 2.082 3.129 1.00 0.00 C ATOM 560 CE2 PHE A 41 -1.087 2.345 2.081 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.423 2.104 2.000 1.00 0.00 C ATOM 0 H PHE A 41 0.018 5.415 6.198 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.381 3.722 6.682 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.445 3.109 5.683 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.564 1.864 6.392 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.177 2.295 5.291 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.578 2.767 3.411 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.241 1.890 3.064 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.486 2.362 1.184 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.883 1.930 1.038 1.00 0.00 H new ATOM 571 N ASP A 42 -1.458 2.870 8.875 1.00 0.00 N ATOM 572 CA ASP A 42 -1.100 2.662 10.268 1.00 0.00 C ATOM 573 C ASP A 42 0.067 1.676 10.349 1.00 0.00 C ATOM 574 O ASP A 42 0.034 0.617 9.724 1.00 0.00 O ATOM 575 CB ASP A 42 -2.272 2.073 11.056 1.00 0.00 C ATOM 576 CG ASP A 42 -2.346 2.502 12.522 1.00 0.00 C ATOM 577 OD1 ASP A 42 -2.684 3.684 12.751 1.00 0.00 O ATOM 578 OD2 ASP A 42 -2.064 1.639 13.382 1.00 0.00 O ATOM 0 H ASP A 42 -2.228 2.291 8.541 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.828 3.628 10.694 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.201 2.357 10.563 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.209 0.986 11.014 1.00 0.00 H new ATOM 583 N ARG A 43 1.071 2.059 11.124 1.00 0.00 N ATOM 584 CA ARG A 43 2.247 1.222 11.294 1.00 0.00 C ATOM 585 C ARG A 43 1.834 -0.238 11.494 1.00 0.00 C ATOM 586 O ARG A 43 2.414 -1.139 10.891 1.00 0.00 O ATOM 587 CB ARG A 43 3.079 1.678 12.494 1.00 0.00 C ATOM 588 CG ARG A 43 4.225 0.703 12.770 1.00 0.00 C ATOM 589 CD ARG A 43 5.295 1.350 13.651 1.00 0.00 C ATOM 590 NE ARG A 43 5.554 0.503 14.837 1.00 0.00 N ATOM 591 CZ ARG A 43 6.315 0.876 15.875 1.00 0.00 C ATOM 592 NH1 ARG A 43 6.898 2.082 15.878 1.00 0.00 N ATOM 593 NH2 ARG A 43 6.494 0.042 16.908 1.00 0.00 N ATOM 0 H ARG A 43 1.095 2.938 11.641 1.00 0.00 H new ATOM 0 HA ARG A 43 2.852 1.312 10.392 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.481 2.673 12.305 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.442 1.754 13.375 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.837 -0.190 13.260 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.670 0.383 11.828 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.215 1.484 13.081 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.968 2.341 13.966 1.00 0.00 H new ATOM 0 HE ARG A 43 5.126 -0.423 14.866 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.763 2.716 15.090 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.477 2.366 16.668 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.051 -0.877 16.904 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.073 0.326 17.698 1.00 0.00 H new ATOM 607 N THR A 44 0.835 -0.426 12.344 1.00 0.00 N ATOM 608 CA THR A 44 0.338 -1.761 12.631 1.00 0.00 C ATOM 609 C THR A 44 -0.117 -2.449 11.342 1.00 0.00 C ATOM 610 O THR A 44 0.322 -3.557 11.037 1.00 0.00 O ATOM 611 CB THR A 44 -0.771 -1.638 13.678 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.119 -1.066 14.808 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.258 -2.999 14.177 1.00 0.00 C ATOM 0 H THR A 44 0.356 0.324 12.843 1.00 0.00 H new ATOM 0 HA THR A 44 1.123 -2.396 13.042 1.00 0.00 H new ATOM 0 HB THR A 44 -1.610 -1.086 13.255 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.766 -0.950 15.535 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.044 -2.855 14.918 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.650 -3.575 13.339 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.427 -3.539 14.631 1.00 0.00 H new ATOM 621 N GLN A 45 -0.991 -1.764 10.620 1.00 0.00 N ATOM 622 CA GLN A 45 -1.511 -2.295 9.371 1.00 0.00 C ATOM 623 C GLN A 45 -0.360 -2.668 8.434 1.00 0.00 C ATOM 624 O GLN A 45 -0.436 -3.666 7.719 1.00 0.00 O ATOM 625 CB GLN A 45 -2.460 -1.298 8.704 1.00 0.00 C ATOM 626 CG GLN A 45 -3.662 -1.000 9.602 1.00 0.00 C ATOM 627 CD GLN A 45 -4.977 -1.238 8.856 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.654 -2.236 9.042 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.298 -0.270 8.003 1.00 0.00 N ATOM 0 H GLN A 45 -1.353 -0.845 10.876 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.082 -3.197 9.591 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.926 -0.373 8.486 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.804 -1.700 7.751 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.623 -1.632 10.489 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.617 0.034 9.945 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.686 0.539 7.896 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.156 -0.336 7.456 1.00 0.00 H new ATOM 638 N VAL A 46 0.679 -1.847 8.468 1.00 0.00 N ATOM 639 CA VAL A 46 1.843 -2.079 7.631 1.00 0.00 C ATOM 640 C VAL A 46 2.527 -3.377 8.063 1.00 0.00 C ATOM 641 O VAL A 46 2.883 -4.204 7.225 1.00 0.00 O ATOM 642 CB VAL A 46 2.775 -0.866 7.684 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.973 -1.054 6.751 1.00 0.00 C ATOM 644 CG2 VAL A 46 2.019 0.422 7.352 1.00 0.00 C ATOM 0 H VAL A 46 0.739 -1.020 9.062 1.00 0.00 H new ATOM 0 HA VAL A 46 1.546 -2.200 6.589 1.00 0.00 H new ATOM 0 HB VAL A 46 3.153 -0.779 8.703 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.619 -0.178 6.808 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.534 -1.939 7.053 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.621 -1.179 5.727 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.705 1.268 7.397 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.598 0.349 6.349 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.215 0.568 8.073 1.00 0.00 H new ATOM 654 N GLU A 47 2.689 -3.516 9.371 1.00 0.00 N ATOM 655 CA GLU A 47 3.324 -4.701 9.924 1.00 0.00 C ATOM 656 C GLU A 47 2.476 -5.941 9.634 1.00 0.00 C ATOM 657 O GLU A 47 2.903 -6.831 8.900 1.00 0.00 O ATOM 658 CB GLU A 47 3.567 -4.541 11.426 1.00 0.00 C ATOM 659 CG GLU A 47 4.683 -3.530 11.697 1.00 0.00 C ATOM 660 CD GLU A 47 5.434 -3.874 12.984 1.00 0.00 C ATOM 661 OE1 GLU A 47 5.989 -4.993 13.036 1.00 0.00 O ATOM 662 OE2 GLU A 47 5.436 -3.010 13.888 1.00 0.00 O ATOM 0 H GLU A 47 2.392 -2.828 10.063 1.00 0.00 H new ATOM 0 HA GLU A 47 4.294 -4.828 9.444 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.649 -4.214 11.914 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.832 -5.505 11.860 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.379 -3.518 10.858 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.260 -2.528 11.775 1.00 0.00 H new ATOM 669 N VAL A 48 1.291 -5.961 10.227 1.00 0.00 N ATOM 670 CA VAL A 48 0.381 -7.078 10.041 1.00 0.00 C ATOM 671 C VAL A 48 0.412 -7.519 8.577 1.00 0.00 C ATOM 672 O VAL A 48 0.638 -8.691 8.283 1.00 0.00 O ATOM 673 CB VAL A 48 -1.021 -6.694 10.520 1.00 0.00 C ATOM 674 CG1 VAL A 48 -1.725 -5.802 9.496 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.855 -7.940 10.828 1.00 0.00 C ATOM 0 H VAL A 48 0.941 -5.222 10.836 1.00 0.00 H new ATOM 0 HA VAL A 48 0.695 -7.931 10.643 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.916 -6.124 11.443 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.719 -5.544 9.861 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.145 -4.891 9.347 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.813 -6.335 8.549 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.847 -7.640 11.166 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.947 -8.548 9.928 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.366 -8.521 11.609 1.00 0.00 H new ATOM 685 N ALA A 49 0.183 -6.555 7.697 1.00 0.00 N ATOM 686 CA ALA A 49 0.182 -6.829 6.270 1.00 0.00 C ATOM 687 C ALA A 49 1.529 -7.436 5.871 1.00 0.00 C ATOM 688 O ALA A 49 1.591 -8.581 5.426 1.00 0.00 O ATOM 689 CB ALA A 49 -0.128 -5.542 5.503 1.00 0.00 C ATOM 0 H ALA A 49 -0.003 -5.583 7.945 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.593 -7.553 6.019 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.129 -5.748 4.433 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.107 -5.168 5.801 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.631 -4.793 5.728 1.00 0.00 H new ATOM 695 N LEU A 50 2.575 -6.641 6.045 1.00 0.00 N ATOM 696 CA LEU A 50 3.917 -7.085 5.709 1.00 0.00 C ATOM 697 C LEU A 50 4.085 -8.547 6.127 1.00 0.00 C ATOM 698 O LEU A 50 4.846 -9.289 5.508 1.00 0.00 O ATOM 699 CB LEU A 50 4.960 -6.146 6.318 1.00 0.00 C ATOM 700 CG LEU A 50 5.325 -4.917 5.485 1.00 0.00 C ATOM 701 CD1 LEU A 50 6.107 -3.900 6.319 1.00 0.00 C ATOM 702 CD2 LEU A 50 6.081 -5.319 4.216 1.00 0.00 C ATOM 0 H LEU A 50 2.520 -5.692 6.414 1.00 0.00 H new ATOM 0 HA LEU A 50 4.075 -7.042 4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.593 -5.807 7.287 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.870 -6.717 6.504 1.00 0.00 H new ATOM 0 HG LEU A 50 4.401 -4.432 5.170 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.354 -3.036 5.702 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.500 -3.580 7.165 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.026 -4.359 6.685 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.329 -4.426 3.642 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.998 -5.841 4.489 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.455 -5.977 3.613 1.00 0.00 H new ATOM 714 N ALA A 51 3.362 -8.916 7.174 1.00 0.00 N ATOM 715 CA ALA A 51 3.422 -10.276 7.682 1.00 0.00 C ATOM 716 C ALA A 51 2.810 -11.228 6.652 1.00 0.00 C ATOM 717 O ALA A 51 3.464 -12.170 6.206 1.00 0.00 O ATOM 718 CB ALA A 51 2.713 -10.348 9.036 1.00 0.00 C ATOM 0 H ALA A 51 2.732 -8.297 7.684 1.00 0.00 H new ATOM 0 HA ALA A 51 4.456 -10.581 7.840 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.758 -11.368 9.417 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.204 -9.676 9.740 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.671 -10.051 8.917 1.00 0.00 H new ATOM 724 N ALA A 52 1.562 -10.950 6.305 1.00 0.00 N ATOM 725 CA ALA A 52 0.854 -11.770 5.337 1.00 0.00 C ATOM 726 C ALA A 52 1.352 -11.433 3.930 1.00 0.00 C ATOM 727 O ALA A 52 0.968 -12.085 2.959 1.00 0.00 O ATOM 728 CB ALA A 52 -0.653 -11.555 5.489 1.00 0.00 C ATOM 0 H ALA A 52 1.023 -10.168 6.677 1.00 0.00 H new ATOM 0 HA ALA A 52 1.051 -12.828 5.513 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.183 -12.170 4.762 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.961 -11.836 6.496 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.890 -10.505 5.317 1.00 0.00 H new ATOM 734 N ALA A 53 2.199 -10.416 3.863 1.00 0.00 N ATOM 735 CA ALA A 53 2.753 -9.985 2.591 1.00 0.00 C ATOM 736 C ALA A 53 4.115 -10.649 2.382 1.00 0.00 C ATOM 737 O ALA A 53 4.874 -10.253 1.499 1.00 0.00 O ATOM 738 CB ALA A 53 2.837 -8.458 2.562 1.00 0.00 C ATOM 0 H ALA A 53 2.515 -9.878 4.670 1.00 0.00 H new ATOM 0 HA ALA A 53 2.108 -10.291 1.767 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.253 -8.135 1.608 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.839 -8.036 2.685 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.479 -8.113 3.373 1.00 0.00 H new ATOM 744 N ASP A 54 4.385 -11.647 3.211 1.00 0.00 N ATOM 745 CA ASP A 54 5.643 -12.369 3.128 1.00 0.00 C ATOM 746 C ASP A 54 6.797 -11.368 3.057 1.00 0.00 C ATOM 747 O ASP A 54 7.726 -11.540 2.269 1.00 0.00 O ATOM 748 CB ASP A 54 5.696 -13.241 1.872 1.00 0.00 C ATOM 749 CG ASP A 54 6.393 -14.592 2.051 1.00 0.00 C ATOM 750 OD1 ASP A 54 6.257 -15.158 3.156 1.00 0.00 O ATOM 751 OD2 ASP A 54 7.046 -15.027 1.078 1.00 0.00 O ATOM 0 H ASP A 54 3.754 -11.972 3.943 1.00 0.00 H new ATOM 0 HA ASP A 54 5.727 -13.003 4.011 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.677 -13.418 1.527 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.207 -12.687 1.085 1.00 0.00 H new ATOM 756 N ASP A 55 6.701 -10.342 3.890 1.00 0.00 N ATOM 757 CA ASP A 55 7.726 -9.313 3.932 1.00 0.00 C ATOM 758 C ASP A 55 7.823 -8.640 2.561 1.00 0.00 C ATOM 759 O ASP A 55 8.919 -8.340 2.090 1.00 0.00 O ATOM 760 CB ASP A 55 9.094 -9.911 4.263 1.00 0.00 C ATOM 761 CG ASP A 55 10.253 -8.912 4.265 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.220 -8.006 5.124 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.146 -9.078 3.406 1.00 0.00 O ATOM 0 H ASP A 55 5.929 -10.201 4.541 1.00 0.00 H new ATOM 0 HA ASP A 55 7.451 -8.594 4.704 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.040 -10.383 5.244 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.314 -10.698 3.542 1.00 0.00 H new ATOM 768 N ASP A 56 6.662 -8.423 1.961 1.00 0.00 N ATOM 769 CA ASP A 56 6.603 -7.792 0.653 1.00 0.00 C ATOM 770 C ASP A 56 5.829 -6.476 0.762 1.00 0.00 C ATOM 771 O ASP A 56 4.757 -6.430 1.364 1.00 0.00 O ATOM 772 CB ASP A 56 5.879 -8.684 -0.357 1.00 0.00 C ATOM 773 CG ASP A 56 6.138 -8.340 -1.825 1.00 0.00 C ATOM 774 OD1 ASP A 56 6.103 -7.131 -2.140 1.00 0.00 O ATOM 775 OD2 ASP A 56 6.364 -9.295 -2.600 1.00 0.00 O ATOM 0 H ASP A 56 5.755 -8.673 2.356 1.00 0.00 H new ATOM 0 HA ASP A 56 7.625 -7.621 0.314 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.176 -9.718 -0.184 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.807 -8.624 -0.169 1.00 0.00 H new ATOM 780 N LEU A 57 6.403 -5.439 0.170 1.00 0.00 N ATOM 781 CA LEU A 57 5.780 -4.126 0.193 1.00 0.00 C ATOM 782 C LEU A 57 4.662 -4.078 -0.850 1.00 0.00 C ATOM 783 O LEU A 57 3.501 -3.857 -0.511 1.00 0.00 O ATOM 784 CB LEU A 57 6.834 -3.031 0.016 1.00 0.00 C ATOM 785 CG LEU A 57 6.407 -1.618 0.421 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.367 -1.660 1.542 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.620 -0.765 0.795 1.00 0.00 C ATOM 0 H LEU A 57 7.292 -5.481 -0.328 1.00 0.00 H new ATOM 0 HA LEU A 57 5.319 -3.940 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.714 -3.304 0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.137 -3.012 -1.031 1.00 0.00 H new ATOM 0 HG LEU A 57 5.934 -1.144 -0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.081 -0.643 1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.487 -2.207 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.791 -2.160 2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.289 0.234 1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.144 -1.225 1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.293 -0.695 -0.060 1.00 0.00 H new ATOM 799 N THR A 58 5.051 -4.290 -2.099 1.00 0.00 N ATOM 800 CA THR A 58 4.096 -4.274 -3.193 1.00 0.00 C ATOM 801 C THR A 58 2.796 -4.963 -2.777 1.00 0.00 C ATOM 802 O THR A 58 1.709 -4.431 -2.995 1.00 0.00 O ATOM 803 CB THR A 58 4.762 -4.918 -4.411 1.00 0.00 C ATOM 804 OG1 THR A 58 5.604 -3.892 -4.930 1.00 0.00 O ATOM 805 CG2 THR A 58 3.770 -5.193 -5.543 1.00 0.00 C ATOM 0 H THR A 58 6.015 -4.474 -2.377 1.00 0.00 H new ATOM 0 HA THR A 58 3.816 -3.255 -3.458 1.00 0.00 H new ATOM 0 HB THR A 58 5.240 -5.851 -4.112 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.076 -4.225 -5.722 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.294 -5.650 -6.383 1.00 0.00 H new ATOM 0 HG22 THR A 58 2.992 -5.870 -5.189 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.316 -4.256 -5.865 1.00 0.00 H new ATOM 813 N VAL A 59 2.950 -6.138 -2.183 1.00 0.00 N ATOM 814 CA VAL A 59 1.801 -6.906 -1.734 1.00 0.00 C ATOM 815 C VAL A 59 1.155 -6.198 -0.541 1.00 0.00 C ATOM 816 O VAL A 59 -0.041 -5.913 -0.558 1.00 0.00 O ATOM 817 CB VAL A 59 2.222 -8.343 -1.420 1.00 0.00 C ATOM 818 CG1 VAL A 59 1.008 -9.207 -1.075 1.00 0.00 C ATOM 819 CG2 VAL A 59 3.015 -8.948 -2.580 1.00 0.00 C ATOM 0 H VAL A 59 3.853 -6.577 -2.002 1.00 0.00 H new ATOM 0 HA VAL A 59 1.050 -6.967 -2.522 1.00 0.00 H new ATOM 0 HB VAL A 59 2.874 -8.318 -0.547 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.335 -10.223 -0.856 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.503 -8.793 -0.203 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.320 -9.222 -1.920 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.302 -9.970 -2.331 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.398 -8.953 -3.479 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.911 -8.353 -2.758 1.00 0.00 H new ATOM 829 N ALA A 60 1.975 -5.935 0.465 1.00 0.00 N ATOM 830 CA ALA A 60 1.499 -5.266 1.664 1.00 0.00 C ATOM 831 C ALA A 60 0.584 -4.106 1.266 1.00 0.00 C ATOM 832 O ALA A 60 -0.566 -4.041 1.697 1.00 0.00 O ATOM 833 CB ALA A 60 2.694 -4.806 2.501 1.00 0.00 C ATOM 0 H ALA A 60 2.967 -6.173 0.475 1.00 0.00 H new ATOM 0 HA ALA A 60 0.915 -5.950 2.279 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.337 -4.304 3.400 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.295 -5.670 2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.303 -4.115 1.917 1.00 0.00 H new ATOM 839 N VAL A 61 1.130 -3.218 0.448 1.00 0.00 N ATOM 840 CA VAL A 61 0.378 -2.064 -0.013 1.00 0.00 C ATOM 841 C VAL A 61 -1.057 -2.489 -0.330 1.00 0.00 C ATOM 842 O VAL A 61 -2.010 -1.886 0.161 1.00 0.00 O ATOM 843 CB VAL A 61 1.087 -1.419 -1.206 1.00 0.00 C ATOM 844 CG1 VAL A 61 0.221 -0.325 -1.833 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.455 -0.868 -0.797 1.00 0.00 C ATOM 0 H VAL A 61 2.084 -3.275 0.093 1.00 0.00 H new ATOM 0 HA VAL A 61 0.328 -1.305 0.768 1.00 0.00 H new ATOM 0 HB VAL A 61 1.247 -2.191 -1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.748 0.117 -2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.719 -0.757 -2.177 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.015 0.446 -1.091 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.938 -0.415 -1.663 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.326 -0.116 -0.018 1.00 0.00 H new ATOM 0 HG23 VAL A 61 3.076 -1.680 -0.418 1.00 0.00 H new ATOM 855 N GLU A 62 -1.166 -3.524 -1.150 1.00 0.00 N ATOM 856 CA GLU A 62 -2.469 -4.037 -1.538 1.00 0.00 C ATOM 857 C GLU A 62 -3.306 -4.356 -0.297 1.00 0.00 C ATOM 858 O GLU A 62 -4.497 -4.052 -0.253 1.00 0.00 O ATOM 859 CB GLU A 62 -2.328 -5.269 -2.435 1.00 0.00 C ATOM 860 CG GLU A 62 -1.622 -4.915 -3.745 1.00 0.00 C ATOM 861 CD GLU A 62 -2.533 -4.087 -4.654 1.00 0.00 C ATOM 862 OE1 GLU A 62 -3.702 -4.501 -4.814 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.041 -3.059 -5.167 1.00 0.00 O ATOM 0 H GLU A 62 -0.373 -4.021 -1.556 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.984 -3.267 -2.112 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.765 -6.042 -1.912 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.314 -5.682 -2.649 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.711 -4.356 -3.531 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.323 -5.828 -4.259 1.00 0.00 H new ATOM 870 N ILE A 63 -2.649 -4.963 0.680 1.00 0.00 N ATOM 871 CA ILE A 63 -3.317 -5.326 1.918 1.00 0.00 C ATOM 872 C ILE A 63 -3.754 -4.054 2.648 1.00 0.00 C ATOM 873 O ILE A 63 -4.898 -3.949 3.089 1.00 0.00 O ATOM 874 CB ILE A 63 -2.427 -6.243 2.759 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.357 -7.646 2.153 1.00 0.00 C ATOM 876 CG2 ILE A 63 -2.890 -6.270 4.217 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.118 -8.395 2.646 1.00 0.00 C ATOM 0 H ILE A 63 -1.661 -5.213 0.639 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.219 -5.901 1.710 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.415 -5.838 2.750 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.254 -8.206 2.418 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.335 -7.576 1.066 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.240 -6.929 4.793 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.845 -5.263 4.632 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.915 -6.637 4.266 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.093 -9.389 2.200 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.222 -7.845 2.358 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.155 -8.485 3.732 1.00 0.00 H new ATOM 889 N LEU A 64 -2.820 -3.120 2.754 1.00 0.00 N ATOM 890 CA LEU A 64 -3.094 -1.860 3.423 1.00 0.00 C ATOM 891 C LEU A 64 -4.288 -1.180 2.751 1.00 0.00 C ATOM 892 O LEU A 64 -5.198 -0.703 3.428 1.00 0.00 O ATOM 893 CB LEU A 64 -1.836 -0.991 3.467 1.00 0.00 C ATOM 894 CG LEU A 64 -0.760 -1.418 4.467 1.00 0.00 C ATOM 895 CD1 LEU A 64 -0.898 -0.649 5.782 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.783 -2.933 4.684 1.00 0.00 C ATOM 0 H LEU A 64 -1.872 -3.211 2.388 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.369 -2.034 4.463 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.393 -0.977 2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.133 0.032 3.698 1.00 0.00 H new ATOM 0 HG LEU A 64 0.215 -1.167 4.048 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.121 -0.971 6.475 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.794 0.419 5.592 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.878 -0.846 6.218 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.008 -3.210 5.399 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.758 -3.230 5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.600 -3.439 3.736 1.00 0.00 H new ATOM 908 N MET A 65 -4.247 -1.156 1.427 1.00 0.00 N ATOM 909 CA MET A 65 -5.314 -0.542 0.655 1.00 0.00 C ATOM 910 C MET A 65 -6.666 -1.176 0.988 1.00 0.00 C ATOM 911 O MET A 65 -7.659 -0.472 1.166 1.00 0.00 O ATOM 912 CB MET A 65 -5.025 -0.709 -0.838 1.00 0.00 C ATOM 913 CG MET A 65 -4.145 0.430 -1.357 1.00 0.00 C ATOM 914 SD MET A 65 -5.087 1.481 -2.449 1.00 0.00 S ATOM 915 CE MET A 65 -3.775 2.489 -3.118 1.00 0.00 C ATOM 0 H MET A 65 -3.491 -1.552 0.869 1.00 0.00 H new ATOM 0 HA MET A 65 -5.358 0.517 0.909 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.529 -1.664 -1.011 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.963 -0.731 -1.393 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.760 1.013 -0.520 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.283 0.023 -1.885 1.00 0.00 H new ATOM 0 HE1 MET A 65 -4.192 3.206 -3.825 1.00 0.00 H new ATOM 0 HE2 MET A 65 -3.278 3.024 -2.309 1.00 0.00 H new ATOM 0 HE3 MET A 65 -3.053 1.853 -3.630 1.00 0.00 H new