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= -9.14! C(o=-9.1!,f=-18!) USER MOD Single : A 34 GLN : amide:sc= -0.0584 K(o=-0.058,f=-1.4!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -148:sc= -0.149 (180deg=-0.691) 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 11.155 -0.888 9.327 1.00 0.00 N ATOM 378 CA GLU A 30 10.862 0.519 9.536 1.00 0.00 C ATOM 379 C GLU A 30 10.665 1.226 8.193 1.00 0.00 C ATOM 380 O GLU A 30 9.689 1.951 8.006 1.00 0.00 O ATOM 381 CB GLU A 30 11.965 1.193 10.354 1.00 0.00 C ATOM 382 CG GLU A 30 11.424 2.412 11.105 1.00 0.00 C ATOM 383 CD GLU A 30 12.409 3.580 11.036 1.00 0.00 C ATOM 384 OE1 GLU A 30 13.617 3.316 11.219 1.00 0.00 O ATOM 385 OE2 GLU A 30 11.932 4.712 10.801 1.00 0.00 O ATOM 0 HA GLU A 30 9.935 0.596 10.104 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.383 0.480 11.064 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.777 1.499 9.694 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.468 2.712 10.677 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.238 2.149 12.146 1.00 0.00 H new ATOM 392 N GLU A 31 11.608 0.989 7.293 1.00 0.00 N ATOM 393 CA GLU A 31 11.550 1.594 5.973 1.00 0.00 C ATOM 394 C GLU A 31 10.145 1.453 5.385 1.00 0.00 C ATOM 395 O GLU A 31 9.535 2.442 4.980 1.00 0.00 O ATOM 396 CB GLU A 31 12.598 0.979 5.042 1.00 0.00 C ATOM 397 CG GLU A 31 13.484 2.062 4.423 1.00 0.00 C ATOM 398 CD GLU A 31 13.884 1.692 2.993 1.00 0.00 C ATOM 399 OE1 GLU A 31 14.869 0.935 2.857 1.00 0.00 O ATOM 400 OE2 GLU A 31 13.195 2.174 2.068 1.00 0.00 O ATOM 0 H GLU A 31 12.416 0.387 7.452 1.00 0.00 H new ATOM 0 HA GLU A 31 11.776 2.656 6.071 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.215 0.274 5.599 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.102 0.415 4.252 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.953 3.014 4.421 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.378 2.197 5.031 1.00 0.00 H new ATOM 407 N GLN A 32 9.671 0.216 5.356 1.00 0.00 N ATOM 408 CA GLN A 32 8.349 -0.067 4.824 1.00 0.00 C ATOM 409 C GLN A 32 7.284 0.693 5.618 1.00 0.00 C ATOM 410 O GLN A 32 6.533 1.486 5.053 1.00 0.00 O ATOM 411 CB GLN A 32 8.067 -1.571 4.829 1.00 0.00 C ATOM 412 CG GLN A 32 9.268 -2.356 4.297 1.00 0.00 C ATOM 413 CD GLN A 32 9.850 -1.689 3.050 1.00 0.00 C ATOM 414 OE1 GLN A 32 10.314 -0.561 3.077 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.800 -2.446 1.958 1.00 0.00 N ATOM 0 H GLN A 32 10.179 -0.602 5.693 1.00 0.00 H new ATOM 0 HA GLN A 32 8.314 0.273 3.789 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.835 -1.898 5.843 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.190 -1.782 4.217 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.034 -2.423 5.069 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.964 -3.376 4.060 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.398 -3.382 2.004 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.164 -2.090 1.074 1.00 0.00 H new ATOM 424 N ILE A 33 7.253 0.424 6.915 1.00 0.00 N ATOM 425 CA ILE A 33 6.293 1.072 7.791 1.00 0.00 C ATOM 426 C ILE A 33 6.160 2.544 7.394 1.00 0.00 C ATOM 427 O ILE A 33 5.052 3.077 7.335 1.00 0.00 O ATOM 428 CB ILE A 33 6.679 0.863 9.257 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.480 -0.595 9.674 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.917 1.829 10.167 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.763 -1.174 10.273 1.00 0.00 C ATOM 0 H ILE A 33 7.878 -0.234 7.380 1.00 0.00 H new ATOM 0 HA ILE A 33 5.308 0.620 7.677 1.00 0.00 H new ATOM 0 HB ILE A 33 7.740 1.087 9.366 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.672 -0.662 10.403 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.179 -1.186 8.809 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.209 1.660 11.203 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.153 2.856 9.886 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.845 1.661 10.060 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.594 -2.212 10.561 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.563 -1.128 9.534 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.048 -0.595 11.152 1.00 0.00 H new ATOM 443 N GLN A 34 7.303 3.159 7.132 1.00 0.00 N ATOM 444 CA GLN A 34 7.328 4.558 6.742 1.00 0.00 C ATOM 445 C GLN A 34 6.824 4.719 5.306 1.00 0.00 C ATOM 446 O GLN A 34 5.964 5.555 5.037 1.00 0.00 O ATOM 447 CB GLN A 34 8.732 5.147 6.899 1.00 0.00 C ATOM 448 CG GLN A 34 9.219 5.023 8.344 1.00 0.00 C ATOM 449 CD GLN A 34 8.582 6.095 9.231 1.00 0.00 C ATOM 450 OE1 GLN A 34 8.091 7.111 8.767 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.617 5.813 10.531 1.00 0.00 N ATOM 0 H GLN A 34 8.219 2.714 7.182 1.00 0.00 H new ATOM 0 HA GLN A 34 6.662 5.110 7.404 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.423 4.631 6.233 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.726 6.196 6.602 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.974 4.034 8.730 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.304 5.118 8.375 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.043 4.944 10.853 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.217 6.466 11.205 1.00 0.00 H new ATOM 460 N LYS A 35 7.382 3.904 4.423 1.00 0.00 N ATOM 461 CA LYS A 35 7.000 3.944 3.022 1.00 0.00 C ATOM 462 C LYS A 35 5.478 3.827 2.909 1.00 0.00 C ATOM 463 O LYS A 35 4.886 4.303 1.942 1.00 0.00 O ATOM 464 CB LYS A 35 7.759 2.879 2.228 1.00 0.00 C ATOM 465 CG LYS A 35 8.904 3.504 1.428 1.00 0.00 C ATOM 466 CD LYS A 35 9.806 2.425 0.827 1.00 0.00 C ATOM 467 CE LYS A 35 9.521 2.241 -0.665 1.00 0.00 C ATOM 468 NZ LYS A 35 10.425 3.090 -1.474 1.00 0.00 N ATOM 0 H LYS A 35 8.096 3.212 4.651 1.00 0.00 H new ATOM 0 HA LYS A 35 7.281 4.899 2.578 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.155 2.126 2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.074 2.368 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.498 4.128 0.632 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.492 4.155 2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.851 2.699 0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.649 1.482 1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.652 1.194 -0.940 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.483 2.499 -0.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.218 2.953 -2.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.280 4.089 -1.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.413 2.825 -1.284 1.00 0.00 H new ATOM 482 N LEU A 36 4.890 3.190 3.911 1.00 0.00 N ATOM 483 CA LEU A 36 3.449 3.005 3.936 1.00 0.00 C ATOM 484 C LEU A 36 2.811 4.112 4.778 1.00 0.00 C ATOM 485 O LEU A 36 1.889 4.788 4.324 1.00 0.00 O ATOM 486 CB LEU A 36 3.099 1.593 4.410 1.00 0.00 C ATOM 487 CG LEU A 36 3.522 0.450 3.484 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.034 -0.898 4.018 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.052 0.704 2.050 1.00 0.00 C ATOM 0 H LEU A 36 5.385 2.796 4.711 1.00 0.00 H new ATOM 0 HA LEU A 36 3.036 3.091 2.931 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.560 1.434 5.385 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.020 1.537 4.554 1.00 0.00 H new ATOM 0 HG LEU A 36 4.611 0.412 3.464 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.348 -1.693 3.341 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.459 -1.074 5.006 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.946 -0.890 4.088 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.365 -0.123 1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.965 0.784 2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.490 1.632 1.682 1.00 0.00 H new ATOM 501 N VAL A 37 3.327 4.262 5.989 1.00 0.00 N ATOM 502 CA VAL A 37 2.819 5.275 6.898 1.00 0.00 C ATOM 503 C VAL A 37 2.804 6.630 6.188 1.00 0.00 C ATOM 504 O VAL A 37 1.926 7.455 6.435 1.00 0.00 O ATOM 505 CB VAL A 37 3.646 5.284 8.186 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.487 6.612 8.930 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.273 4.104 9.085 1.00 0.00 C ATOM 0 H VAL A 37 4.092 3.699 6.362 1.00 0.00 H new ATOM 0 HA VAL A 37 1.793 5.048 7.188 1.00 0.00 H new ATOM 0 HB VAL A 37 4.695 5.177 7.911 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.085 6.592 9.841 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.825 7.429 8.292 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.438 6.762 9.187 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.875 4.134 9.993 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.217 4.166 9.348 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.461 3.170 8.556 1.00 0.00 H new ATOM 517 N ALA A 38 3.787 6.818 5.319 1.00 0.00 N ATOM 518 CA ALA A 38 3.898 8.059 4.571 1.00 0.00 C ATOM 519 C ALA A 38 2.697 8.192 3.632 1.00 0.00 C ATOM 520 O ALA A 38 2.259 9.302 3.334 1.00 0.00 O ATOM 521 CB ALA A 38 5.230 8.085 3.820 1.00 0.00 C ATOM 0 H ALA A 38 4.514 6.132 5.116 1.00 0.00 H new ATOM 0 HA ALA A 38 3.887 8.916 5.245 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.313 9.016 3.259 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.051 8.017 4.533 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.276 7.241 3.132 1.00 0.00 H new ATOM 527 N MET A 39 2.199 7.046 3.194 1.00 0.00 N ATOM 528 CA MET A 39 1.057 7.021 2.295 1.00 0.00 C ATOM 529 C MET A 39 -0.242 7.305 3.051 1.00 0.00 C ATOM 530 O MET A 39 -1.204 7.807 2.472 1.00 0.00 O ATOM 531 CB MET A 39 0.967 5.650 1.622 1.00 0.00 C ATOM 532 CG MET A 39 2.209 5.373 0.772 1.00 0.00 C ATOM 533 SD MET A 39 1.782 5.403 -0.961 1.00 0.00 S ATOM 534 CE MET A 39 0.730 3.963 -1.045 1.00 0.00 C ATOM 0 H MET A 39 2.565 6.127 3.444 1.00 0.00 H new ATOM 0 HA MET A 39 1.194 7.797 1.542 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.861 4.875 2.381 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.076 5.606 0.995 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.975 6.120 0.979 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.630 4.403 1.034 1.00 0.00 H new ATOM 0 HE1 MET A 39 0.828 3.498 -2.026 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.026 3.251 -0.275 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.307 4.260 -0.886 1.00 0.00 H new ATOM 544 N GLY A 40 -0.228 6.972 4.333 1.00 0.00 N ATOM 545 CA GLY A 40 -1.393 7.185 5.175 1.00 0.00 C ATOM 546 C GLY A 40 -1.900 5.862 5.755 1.00 0.00 C ATOM 547 O GLY A 40 -3.090 5.561 5.674 1.00 0.00 O ATOM 0 H GLY A 40 0.572 6.556 4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.140 7.868 5.986 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.184 7.659 4.594 1.00 0.00 H new ATOM 551 N PHE A 41 -0.972 5.109 6.326 1.00 0.00 N ATOM 552 CA PHE A 41 -1.310 3.827 6.919 1.00 0.00 C ATOM 553 C PHE A 41 -0.732 3.706 8.331 1.00 0.00 C ATOM 554 O PHE A 41 0.341 4.237 8.614 1.00 0.00 O ATOM 555 CB PHE A 41 -0.688 2.746 6.032 1.00 0.00 C ATOM 556 CG PHE A 41 -1.415 2.538 4.703 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.761 2.341 4.687 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.716 2.550 3.536 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.436 2.147 3.453 1.00 0.00 C ATOM 560 CE2 PHE A 41 -1.391 2.356 2.302 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.737 2.159 2.287 1.00 0.00 C ATOM 0 H PHE A 41 0.014 5.362 6.391 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.393 3.723 6.989 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.350 3.010 5.829 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.676 1.804 6.579 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.316 2.332 5.613 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.352 2.707 3.548 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.504 1.990 3.441 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.836 2.365 1.376 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.251 2.012 1.348 1.00 0.00 H new ATOM 571 N ASP A 42 -1.469 3.005 9.180 1.00 0.00 N ATOM 572 CA ASP A 42 -1.044 2.807 10.555 1.00 0.00 C ATOM 573 C ASP A 42 0.138 1.836 10.584 1.00 0.00 C ATOM 574 O ASP A 42 0.111 0.800 9.922 1.00 0.00 O ATOM 575 CB ASP A 42 -2.170 2.208 11.399 1.00 0.00 C ATOM 576 CG ASP A 42 -2.109 2.545 12.891 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.224 1.976 13.565 1.00 0.00 O ATOM 578 OD2 ASP A 42 -2.950 3.364 13.322 1.00 0.00 O ATOM 0 H ASP A 42 -2.359 2.567 8.942 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.765 3.778 10.965 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.125 2.554 11.002 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.152 1.124 11.286 1.00 0.00 H new ATOM 583 N ARG A 43 1.147 2.205 11.359 1.00 0.00 N ATOM 584 CA ARG A 43 2.336 1.379 11.483 1.00 0.00 C ATOM 585 C ARG A 43 1.950 -0.100 11.550 1.00 0.00 C ATOM 586 O ARG A 43 2.568 -0.937 10.892 1.00 0.00 O ATOM 587 CB ARG A 43 3.135 1.747 12.735 1.00 0.00 C ATOM 588 CG ARG A 43 4.202 0.693 13.035 1.00 0.00 C ATOM 589 CD ARG A 43 5.511 1.349 13.478 1.00 0.00 C ATOM 590 NE ARG A 43 6.626 0.383 13.359 1.00 0.00 N ATOM 591 CZ ARG A 43 7.921 0.729 13.337 1.00 0.00 C ATOM 592 NH1 ARG A 43 8.271 2.019 13.426 1.00 0.00 N ATOM 593 NH2 ARG A 43 8.865 -0.216 13.227 1.00 0.00 N ATOM 0 H ARG A 43 1.166 3.065 11.907 1.00 0.00 H new ATOM 0 HA ARG A 43 2.956 1.557 10.605 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.608 2.719 12.596 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.461 1.840 13.587 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.845 0.021 13.816 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.378 0.085 12.147 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.713 2.227 12.865 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.425 1.692 14.509 1.00 0.00 H new ATOM 0 HE ARG A 43 6.395 -0.608 13.289 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.552 2.738 13.511 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.256 2.282 13.409 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.598 -1.198 13.160 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.850 0.047 13.210 1.00 0.00 H new ATOM 607 N THR A 44 0.931 -0.378 12.350 1.00 0.00 N ATOM 608 CA THR A 44 0.456 -1.741 12.510 1.00 0.00 C ATOM 609 C THR A 44 -0.038 -2.295 11.173 1.00 0.00 C ATOM 610 O THR A 44 0.518 -3.262 10.654 1.00 0.00 O ATOM 611 CB THR A 44 -0.617 -1.742 13.602 1.00 0.00 C ATOM 612 OG1 THR A 44 0.093 -1.390 14.786 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.155 -3.145 13.893 1.00 0.00 C ATOM 0 H THR A 44 0.421 0.318 12.894 1.00 0.00 H new ATOM 0 HA THR A 44 1.261 -2.406 12.823 1.00 0.00 H new ATOM 0 HB THR A 44 -1.440 -1.093 13.303 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.527 -1.365 15.544 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.913 -3.089 14.675 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.598 -3.560 12.987 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.338 -3.786 14.225 1.00 0.00 H new ATOM 621 N GLN A 45 -1.077 -1.659 10.652 1.00 0.00 N ATOM 622 CA GLN A 45 -1.652 -2.076 9.385 1.00 0.00 C ATOM 623 C GLN A 45 -0.546 -2.473 8.405 1.00 0.00 C ATOM 624 O GLN A 45 -0.750 -3.331 7.547 1.00 0.00 O ATOM 625 CB GLN A 45 -2.537 -0.975 8.795 1.00 0.00 C ATOM 626 CG GLN A 45 -3.665 -0.603 9.759 1.00 0.00 C ATOM 627 CD GLN A 45 -5.034 -0.825 9.113 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.645 -1.874 9.236 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.480 0.219 8.419 1.00 0.00 N ATOM 0 H GLN A 45 -1.536 -0.857 11.085 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.282 -2.947 9.564 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.933 -0.094 8.580 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.959 -1.311 7.848 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.585 -1.202 10.666 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.564 0.441 10.057 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.918 1.068 8.356 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.384 0.171 7.950 1.00 0.00 H new ATOM 638 N VAL A 46 0.602 -1.832 8.566 1.00 0.00 N ATOM 639 CA VAL A 46 1.741 -2.108 7.707 1.00 0.00 C ATOM 640 C VAL A 46 2.365 -3.446 8.109 1.00 0.00 C ATOM 641 O VAL A 46 2.477 -4.354 7.287 1.00 0.00 O ATOM 642 CB VAL A 46 2.733 -0.944 7.763 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.911 -1.183 6.816 1.00 0.00 C ATOM 644 CG2 VAL A 46 2.039 0.383 7.452 1.00 0.00 C ATOM 0 H VAL A 46 0.768 -1.122 9.279 1.00 0.00 H new ATOM 0 HA VAL A 46 1.423 -2.197 6.668 1.00 0.00 H new ATOM 0 HB VAL A 46 3.126 -0.886 8.778 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.601 -0.342 6.875 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.429 -2.098 7.103 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.543 -1.280 5.795 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.766 1.194 7.499 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.605 0.341 6.453 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.250 0.561 8.183 1.00 0.00 H new ATOM 654 N GLU A 47 2.755 -3.524 9.373 1.00 0.00 N ATOM 655 CA GLU A 47 3.365 -4.736 9.894 1.00 0.00 C ATOM 656 C GLU A 47 2.458 -5.941 9.634 1.00 0.00 C ATOM 657 O GLU A 47 2.884 -6.925 9.032 1.00 0.00 O ATOM 658 CB GLU A 47 3.676 -4.595 11.385 1.00 0.00 C ATOM 659 CG GLU A 47 4.717 -3.500 11.627 1.00 0.00 C ATOM 660 CD GLU A 47 5.629 -3.860 12.801 1.00 0.00 C ATOM 661 OE1 GLU A 47 5.094 -4.411 13.787 1.00 0.00 O ATOM 662 OE2 GLU A 47 6.841 -3.576 12.686 1.00 0.00 O ATOM 0 H GLU A 47 2.661 -2.768 10.051 1.00 0.00 H new ATOM 0 HA GLU A 47 4.309 -4.898 9.373 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.762 -4.360 11.930 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.044 -5.544 11.775 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.316 -3.357 10.727 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.215 -2.554 11.829 1.00 0.00 H new ATOM 669 N VAL A 48 1.224 -5.823 10.102 1.00 0.00 N ATOM 670 CA VAL A 48 0.253 -6.891 9.928 1.00 0.00 C ATOM 671 C VAL A 48 0.345 -7.429 8.499 1.00 0.00 C ATOM 672 O VAL A 48 0.655 -8.602 8.292 1.00 0.00 O ATOM 673 CB VAL A 48 -1.147 -6.389 10.289 1.00 0.00 C ATOM 674 CG1 VAL A 48 -1.429 -6.580 11.780 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.327 -4.926 9.879 1.00 0.00 C ATOM 0 H VAL A 48 0.874 -5.005 10.601 1.00 0.00 H new ATOM 0 HA VAL A 48 0.471 -7.719 10.602 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.871 -6.984 9.732 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.430 -6.215 12.011 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.362 -7.639 12.030 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.696 -6.022 12.363 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.330 -4.594 10.147 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.591 -4.310 10.396 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.188 -4.830 8.802 1.00 0.00 H new ATOM 685 N ALA A 49 0.069 -6.548 7.549 1.00 0.00 N ATOM 686 CA ALA A 49 0.117 -6.920 6.145 1.00 0.00 C ATOM 687 C ALA A 49 1.498 -7.494 5.821 1.00 0.00 C ATOM 688 O ALA A 49 1.617 -8.660 5.447 1.00 0.00 O ATOM 689 CB ALA A 49 -0.227 -5.704 5.282 1.00 0.00 C ATOM 0 H ALA A 49 -0.189 -5.577 7.724 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.620 -7.693 5.927 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.191 -5.983 4.229 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.229 -5.353 5.530 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.493 -4.908 5.471 1.00 0.00 H new ATOM 695 N LEU A 50 2.506 -6.649 5.976 1.00 0.00 N ATOM 696 CA LEU A 50 3.874 -7.057 5.704 1.00 0.00 C ATOM 697 C LEU A 50 4.078 -8.493 6.190 1.00 0.00 C ATOM 698 O LEU A 50 4.875 -9.237 5.620 1.00 0.00 O ATOM 699 CB LEU A 50 4.862 -6.057 6.307 1.00 0.00 C ATOM 700 CG LEU A 50 5.189 -4.835 5.447 1.00 0.00 C ATOM 701 CD1 LEU A 50 5.993 -3.804 6.242 1.00 0.00 C ATOM 702 CD2 LEU A 50 5.903 -5.248 4.158 1.00 0.00 C ATOM 0 H LEU A 50 2.403 -5.683 6.287 1.00 0.00 H new ATOM 0 HA LEU A 50 4.067 -7.052 4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.461 -5.710 7.259 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.792 -6.582 6.525 1.00 0.00 H new ATOM 0 HG LEU A 50 4.252 -4.359 5.159 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.212 -2.945 5.607 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.414 -3.478 7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.927 -4.253 6.580 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.124 -4.361 3.564 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.833 -5.760 4.405 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.261 -5.917 3.585 1.00 0.00 H new ATOM 714 N ALA A 51 3.345 -8.840 7.238 1.00 0.00 N ATOM 715 CA ALA A 51 3.437 -10.174 7.807 1.00 0.00 C ATOM 716 C ALA A 51 2.883 -11.190 6.805 1.00 0.00 C ATOM 717 O ALA A 51 3.575 -12.135 6.428 1.00 0.00 O ATOM 718 CB ALA A 51 2.695 -10.210 9.144 1.00 0.00 C ATOM 0 H ALA A 51 2.685 -8.220 7.708 1.00 0.00 H new ATOM 0 HA ALA A 51 4.476 -10.437 8.003 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.764 -11.210 9.571 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.144 -9.491 9.829 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.647 -9.954 8.986 1.00 0.00 H new ATOM 724 N ALA A 52 1.642 -10.960 6.403 1.00 0.00 N ATOM 725 CA ALA A 52 0.988 -11.844 5.453 1.00 0.00 C ATOM 726 C ALA A 52 1.630 -11.669 4.075 1.00 0.00 C ATOM 727 O ALA A 52 1.632 -12.595 3.266 1.00 0.00 O ATOM 728 CB ALA A 52 -0.514 -11.554 5.437 1.00 0.00 C ATOM 0 H ALA A 52 1.072 -10.175 6.717 1.00 0.00 H new ATOM 0 HA ALA A 52 1.116 -12.886 5.747 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.005 -12.217 4.725 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.927 -11.720 6.432 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.681 -10.518 5.143 1.00 0.00 H new ATOM 734 N ALA A 53 2.160 -10.476 3.852 1.00 0.00 N ATOM 735 CA ALA A 53 2.805 -10.168 2.586 1.00 0.00 C ATOM 736 C ALA A 53 4.103 -10.969 2.472 1.00 0.00 C ATOM 737 O ALA A 53 4.511 -11.345 1.374 1.00 0.00 O ATOM 738 CB ALA A 53 3.039 -8.660 2.486 1.00 0.00 C ATOM 0 H ALA A 53 2.156 -9.711 4.526 1.00 0.00 H new ATOM 0 HA ALA A 53 2.167 -10.455 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.523 -8.429 1.537 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.083 -8.139 2.543 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.678 -8.336 3.307 1.00 0.00 H new ATOM 744 N ASP A 54 4.718 -11.206 3.622 1.00 0.00 N ATOM 745 CA ASP A 54 5.962 -11.955 3.665 1.00 0.00 C ATOM 746 C ASP A 54 7.133 -11.006 3.406 1.00 0.00 C ATOM 747 O ASP A 54 8.121 -11.389 2.781 1.00 0.00 O ATOM 748 CB ASP A 54 5.988 -13.042 2.589 1.00 0.00 C ATOM 749 CG ASP A 54 6.817 -14.280 2.939 1.00 0.00 C ATOM 750 OD1 ASP A 54 8.056 -14.130 3.013 1.00 0.00 O ATOM 751 OD2 ASP A 54 6.194 -15.347 3.125 1.00 0.00 O ATOM 0 H ASP A 54 4.377 -10.892 4.531 1.00 0.00 H new ATOM 0 HA ASP A 54 6.042 -12.419 4.648 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.964 -13.355 2.385 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.379 -12.610 1.667 1.00 0.00 H new ATOM 756 N ASP A 55 6.984 -9.785 3.899 1.00 0.00 N ATOM 757 CA ASP A 55 8.017 -8.777 3.729 1.00 0.00 C ATOM 758 C ASP A 55 7.886 -8.148 2.340 1.00 0.00 C ATOM 759 O ASP A 55 8.773 -7.419 1.899 1.00 0.00 O ATOM 760 CB ASP A 55 9.412 -9.396 3.837 1.00 0.00 C ATOM 761 CG ASP A 55 10.168 -9.523 2.513 1.00 0.00 C ATOM 762 OD1 ASP A 55 9.526 -9.957 1.532 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.371 -9.182 2.511 1.00 0.00 O ATOM 0 H ASP A 55 6.163 -9.471 4.416 1.00 0.00 H new ATOM 0 HA ASP A 55 7.891 -8.029 4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.008 -8.793 4.522 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.320 -10.387 4.282 1.00 0.00 H new ATOM 768 N ASP A 56 6.772 -8.452 1.691 1.00 0.00 N ATOM 769 CA ASP A 56 6.513 -7.925 0.362 1.00 0.00 C ATOM 770 C ASP A 56 5.730 -6.616 0.480 1.00 0.00 C ATOM 771 O ASP A 56 4.562 -6.619 0.867 1.00 0.00 O ATOM 772 CB ASP A 56 5.675 -8.903 -0.465 1.00 0.00 C ATOM 773 CG ASP A 56 6.430 -9.605 -1.596 1.00 0.00 C ATOM 774 OD1 ASP A 56 7.502 -9.084 -1.971 1.00 0.00 O ATOM 775 OD2 ASP A 56 5.917 -10.646 -2.060 1.00 0.00 O ATOM 0 H ASP A 56 6.038 -9.057 2.061 1.00 0.00 H new ATOM 0 HA ASP A 56 7.473 -7.766 -0.130 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.264 -9.661 0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.830 -8.363 -0.893 1.00 0.00 H new ATOM 780 N LEU A 57 6.405 -5.528 0.141 1.00 0.00 N ATOM 781 CA LEU A 57 5.787 -4.214 0.205 1.00 0.00 C ATOM 782 C LEU A 57 4.691 -4.118 -0.858 1.00 0.00 C ATOM 783 O LEU A 57 3.516 -3.955 -0.530 1.00 0.00 O ATOM 784 CB LEU A 57 6.848 -3.117 0.093 1.00 0.00 C ATOM 785 CG LEU A 57 6.408 -1.713 0.512 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.235 -1.776 1.491 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.585 -0.915 1.078 1.00 0.00 C ATOM 0 H LEU A 57 7.374 -5.529 -0.179 1.00 0.00 H new ATOM 0 HA LEU A 57 5.308 -4.066 1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.705 -3.405 0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.191 -3.075 -0.941 1.00 0.00 H new ATOM 0 HG LEU A 57 6.059 -1.185 -0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 57 4.942 -0.765 1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.392 -2.279 1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.534 -2.329 2.382 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.245 0.079 1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 57 7.987 -1.430 1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.362 -0.825 0.319 1.00 0.00 H new ATOM 799 N THR A 58 5.113 -4.224 -2.109 1.00 0.00 N ATOM 800 CA THR A 58 4.181 -4.152 -3.222 1.00 0.00 C ATOM 801 C THR A 58 2.870 -4.857 -2.866 1.00 0.00 C ATOM 802 O THR A 58 1.790 -4.369 -3.196 1.00 0.00 O ATOM 803 CB THR A 58 4.870 -4.739 -4.455 1.00 0.00 C ATOM 804 OG1 THR A 58 5.843 -3.758 -4.808 1.00 0.00 O ATOM 805 CG2 THR A 58 3.944 -4.799 -5.671 1.00 0.00 C ATOM 0 H THR A 58 6.088 -4.359 -2.377 1.00 0.00 H new ATOM 0 HA THR A 58 3.910 -3.120 -3.444 1.00 0.00 H new ATOM 0 HB THR A 58 5.233 -5.741 -4.226 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.339 -4.058 -5.598 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.483 -5.223 -6.518 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.081 -5.423 -5.440 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.608 -3.793 -5.922 1.00 0.00 H new ATOM 813 N VAL A 59 3.008 -5.992 -2.198 1.00 0.00 N ATOM 814 CA VAL A 59 1.848 -6.769 -1.794 1.00 0.00 C ATOM 815 C VAL A 59 1.174 -6.088 -0.601 1.00 0.00 C ATOM 816 O VAL A 59 -0.031 -5.843 -0.622 1.00 0.00 O ATOM 817 CB VAL A 59 2.261 -8.213 -1.503 1.00 0.00 C ATOM 818 CG1 VAL A 59 1.035 -9.094 -1.253 1.00 0.00 C ATOM 819 CG2 VAL A 59 3.120 -8.777 -2.636 1.00 0.00 C ATOM 0 H VAL A 59 3.906 -6.393 -1.926 1.00 0.00 H new ATOM 0 HA VAL A 59 1.116 -6.811 -2.601 1.00 0.00 H new ATOM 0 HB VAL A 59 2.864 -8.212 -0.595 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.356 -10.115 -1.049 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.480 -8.710 -0.397 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.394 -9.085 -2.135 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.400 -9.805 -2.404 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.553 -8.757 -3.567 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.020 -8.172 -2.746 1.00 0.00 H new ATOM 829 N ALA A 60 1.981 -5.801 0.409 1.00 0.00 N ATOM 830 CA ALA A 60 1.478 -5.153 1.608 1.00 0.00 C ATOM 831 C ALA A 60 0.540 -4.012 1.210 1.00 0.00 C ATOM 832 O ALA A 60 -0.623 -3.990 1.612 1.00 0.00 O ATOM 833 CB ALA A 60 2.654 -4.671 2.460 1.00 0.00 C ATOM 0 H ALA A 60 2.980 -6.005 0.422 1.00 0.00 H new ATOM 0 HA ALA A 60 0.905 -5.856 2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.276 -4.185 3.360 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.273 -5.523 2.741 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.251 -3.961 1.888 1.00 0.00 H new ATOM 839 N VAL A 61 1.079 -3.091 0.426 1.00 0.00 N ATOM 840 CA VAL A 61 0.305 -1.949 -0.031 1.00 0.00 C ATOM 841 C VAL A 61 -1.112 -2.407 -0.380 1.00 0.00 C ATOM 842 O VAL A 61 -2.086 -1.901 0.175 1.00 0.00 O ATOM 843 CB VAL A 61 1.018 -1.267 -1.200 1.00 0.00 C ATOM 844 CG1 VAL A 61 0.133 -0.189 -1.828 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.362 -0.685 -0.758 1.00 0.00 C ATOM 0 H VAL A 61 2.044 -3.112 0.095 1.00 0.00 H new ATOM 0 HA VAL A 61 0.221 -1.203 0.760 1.00 0.00 H new ATOM 0 HB VAL A 61 1.215 -2.023 -1.960 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.664 0.280 -2.657 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.787 -0.643 -2.197 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.109 0.565 -1.079 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.848 -0.206 -1.608 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.199 0.051 0.029 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.998 -1.485 -0.380 1.00 0.00 H new ATOM 855 N GLU A 62 -1.183 -3.359 -1.299 1.00 0.00 N ATOM 856 CA GLU A 62 -2.465 -3.891 -1.729 1.00 0.00 C ATOM 857 C GLU A 62 -3.327 -4.244 -0.515 1.00 0.00 C ATOM 858 O GLU A 62 -4.531 -3.992 -0.510 1.00 0.00 O ATOM 859 CB GLU A 62 -2.277 -5.105 -2.641 1.00 0.00 C ATOM 860 CG GLU A 62 -1.568 -4.712 -3.938 1.00 0.00 C ATOM 861 CD GLU A 62 -2.510 -3.942 -4.867 1.00 0.00 C ATOM 862 OE1 GLU A 62 -3.687 -4.355 -4.949 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.032 -2.960 -5.473 1.00 0.00 O ATOM 0 H GLU A 62 -0.373 -3.776 -1.758 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.981 -3.123 -2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.697 -5.868 -2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.247 -5.545 -2.872 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.696 -4.099 -3.709 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.204 -5.607 -4.443 1.00 0.00 H new ATOM 870 N ILE A 63 -2.677 -4.823 0.483 1.00 0.00 N ATOM 871 CA ILE A 63 -3.369 -5.214 1.700 1.00 0.00 C ATOM 872 C ILE A 63 -3.791 -3.960 2.467 1.00 0.00 C ATOM 873 O ILE A 63 -4.948 -3.831 2.864 1.00 0.00 O ATOM 874 CB ILE A 63 -2.507 -6.176 2.521 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.416 -7.545 1.843 1.00 0.00 C ATOM 876 CG2 ILE A 63 -3.021 -6.281 3.958 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.205 -8.329 2.353 1.00 0.00 C ATOM 0 H ILE A 63 -1.678 -5.031 0.474 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.280 -5.763 1.461 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.495 -5.773 2.569 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.327 -8.111 2.035 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.342 -7.416 0.763 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.391 -6.971 4.520 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.992 -5.298 4.428 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.047 -6.650 3.951 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.163 -9.298 1.856 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.294 -7.771 2.138 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.294 -8.477 3.429 1.00 0.00 H new ATOM 889 N LEU A 64 -2.830 -3.067 2.653 1.00 0.00 N ATOM 890 CA LEU A 64 -3.088 -1.827 3.365 1.00 0.00 C ATOM 891 C LEU A 64 -4.254 -1.094 2.699 1.00 0.00 C ATOM 892 O LEU A 64 -5.159 -0.613 3.378 1.00 0.00 O ATOM 893 CB LEU A 64 -1.811 -0.990 3.464 1.00 0.00 C ATOM 894 CG LEU A 64 -0.772 -1.468 4.481 1.00 0.00 C ATOM 895 CD1 LEU A 64 -0.923 -0.724 5.809 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.842 -2.986 4.663 1.00 0.00 C ATOM 0 H LEU A 64 -1.871 -3.178 2.323 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.387 -2.033 4.393 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.342 -0.962 2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.090 0.034 3.713 1.00 0.00 H new ATOM 0 HG LEU A 64 0.220 -1.235 4.093 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.173 -1.082 6.514 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.786 0.345 5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.918 -0.904 6.216 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.094 -3.300 5.391 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.834 -3.264 5.019 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.648 -3.476 3.709 1.00 0.00 H new ATOM 908 N MET A 65 -4.193 -1.031 1.377 1.00 0.00 N ATOM 909 CA MET A 65 -5.232 -0.364 0.611 1.00 0.00 C ATOM 910 C MET A 65 -6.619 -0.873 1.010 1.00 0.00 C ATOM 911 O MET A 65 -7.494 -0.086 1.369 1.00 0.00 O ATOM 912 CB MET A 65 -5.007 -0.614 -0.882 1.00 0.00 C ATOM 913 CG MET A 65 -4.167 0.504 -1.504 1.00 0.00 C ATOM 914 SD MET A 65 -5.003 1.172 -2.933 1.00 0.00 S ATOM 915 CE MET A 65 -3.746 2.287 -3.534 1.00 0.00 C ATOM 0 H MET A 65 -3.440 -1.431 0.817 1.00 0.00 H new ATOM 0 HA MET A 65 -5.183 0.704 0.821 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.506 -1.572 -1.023 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.968 -0.679 -1.393 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.996 1.292 -0.771 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.189 0.118 -1.792 1.00 0.00 H new ATOM 0 HE1 MET A 65 -4.106 2.792 -4.431 1.00 0.00 H new ATOM 0 HE2 MET A 65 -3.520 3.028 -2.767 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.844 1.724 -3.772 1.00 0.00 H new