USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=2 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= -11.3! C(o=-11!,f=-16!) USER MOD Single : A 34 GLN : amide:sc= -0.0693 K(o=-0.069,f=-1.8!) 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 377 N GLU A 30 11.105 -0.993 9.057 1.00 0.00 N ATOM 378 CA GLU A 30 10.851 0.429 9.214 1.00 0.00 C ATOM 379 C GLU A 30 10.709 1.097 7.845 1.00 0.00 C ATOM 380 O GLU A 30 9.746 1.822 7.601 1.00 0.00 O ATOM 381 CB GLU A 30 11.954 1.096 10.037 1.00 0.00 C ATOM 382 CG GLU A 30 11.383 2.206 10.923 1.00 0.00 C ATOM 383 CD GLU A 30 12.317 3.417 10.956 1.00 0.00 C ATOM 384 OE1 GLU A 30 12.242 4.218 9.999 1.00 0.00 O ATOM 385 OE2 GLU A 30 13.086 3.514 11.937 1.00 0.00 O ATOM 0 HA GLU A 30 9.914 0.553 9.756 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.451 0.350 10.657 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.710 1.511 9.370 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.404 2.507 10.549 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.235 1.829 11.935 1.00 0.00 H new ATOM 392 N GLU A 31 11.682 0.828 6.987 1.00 0.00 N ATOM 393 CA GLU A 31 11.677 1.393 5.648 1.00 0.00 C ATOM 394 C GLU A 31 10.275 1.308 5.041 1.00 0.00 C ATOM 395 O GLU A 31 9.793 2.272 4.447 1.00 0.00 O ATOM 396 CB GLU A 31 12.705 0.696 4.755 1.00 0.00 C ATOM 397 CG GLU A 31 13.413 1.702 3.845 1.00 0.00 C ATOM 398 CD GLU A 31 12.680 1.844 2.510 1.00 0.00 C ATOM 399 OE1 GLU A 31 12.152 0.813 2.040 1.00 0.00 O ATOM 400 OE2 GLU A 31 12.664 2.981 1.990 1.00 0.00 O ATOM 0 H GLU A 31 12.479 0.226 7.193 1.00 0.00 H new ATOM 0 HA GLU A 31 11.958 2.444 5.717 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.439 0.180 5.374 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.210 -0.063 4.149 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.465 2.672 4.340 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.439 1.379 3.668 1.00 0.00 H new ATOM 407 N GLN A 32 9.661 0.147 5.211 1.00 0.00 N ATOM 408 CA GLN A 32 8.324 -0.076 4.687 1.00 0.00 C ATOM 409 C GLN A 32 7.292 0.678 5.527 1.00 0.00 C ATOM 410 O GLN A 32 6.542 1.501 5.005 1.00 0.00 O ATOM 411 CB GLN A 32 8.000 -1.570 4.630 1.00 0.00 C ATOM 412 CG GLN A 32 9.156 -2.360 4.013 1.00 0.00 C ATOM 413 CD GLN A 32 9.470 -1.860 2.601 1.00 0.00 C ATOM 414 OE1 GLN A 32 9.779 -0.701 2.379 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.373 -2.797 1.662 1.00 0.00 N ATOM 0 H GLN A 32 10.064 -0.650 5.704 1.00 0.00 H new ATOM 0 HA GLN A 32 8.285 0.310 3.668 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.798 -1.940 5.635 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.094 -1.727 4.044 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.042 -2.266 4.641 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.900 -3.419 3.979 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.109 -3.749 1.917 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.562 -2.564 0.687 1.00 0.00 H new ATOM 424 N ILE A 33 7.287 0.369 6.816 1.00 0.00 N ATOM 425 CA ILE A 33 6.359 1.008 7.734 1.00 0.00 C ATOM 426 C ILE A 33 6.256 2.496 7.396 1.00 0.00 C ATOM 427 O ILE A 33 5.158 3.048 7.335 1.00 0.00 O ATOM 428 CB ILE A 33 6.765 0.733 9.183 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.557 -0.740 9.541 1.00 0.00 C ATOM 430 CG2 ILE A 33 6.027 1.666 10.146 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.822 -1.337 10.162 1.00 0.00 C ATOM 0 H ILE A 33 7.910 -0.315 7.246 1.00 0.00 H new ATOM 0 HA ILE A 33 5.360 0.586 7.621 1.00 0.00 H new ATOM 0 HB ILE A 33 7.830 0.942 9.284 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.725 -0.834 10.239 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.287 -1.301 8.646 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.334 1.449 11.169 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.269 2.701 9.906 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.952 1.512 10.049 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.647 -2.385 10.407 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.646 -1.263 9.452 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.075 -0.789 11.070 1.00 0.00 H new ATOM 443 N GLN A 34 7.414 3.104 7.185 1.00 0.00 N ATOM 444 CA GLN A 34 7.468 4.518 6.854 1.00 0.00 C ATOM 445 C GLN A 34 6.943 4.752 5.436 1.00 0.00 C ATOM 446 O GLN A 34 6.192 5.696 5.197 1.00 0.00 O ATOM 447 CB GLN A 34 8.889 5.063 7.010 1.00 0.00 C ATOM 448 CG GLN A 34 9.340 5.008 8.471 1.00 0.00 C ATOM 449 CD GLN A 34 8.750 6.171 9.271 1.00 0.00 C ATOM 450 OE1 GLN A 34 8.268 7.151 8.728 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.815 6.008 10.590 1.00 0.00 N ATOM 0 H GLN A 34 8.323 2.643 7.237 1.00 0.00 H new ATOM 0 HA GLN A 34 6.828 5.059 7.551 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.575 4.483 6.392 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.929 6.092 6.652 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.030 4.062 8.916 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.428 5.043 8.521 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.232 5.162 10.979 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.448 6.729 11.212 1.00 0.00 H new ATOM 460 N LYS A 35 7.360 3.876 4.533 1.00 0.00 N ATOM 461 CA LYS A 35 6.941 3.976 3.146 1.00 0.00 C ATOM 462 C LYS A 35 5.414 3.926 3.074 1.00 0.00 C ATOM 463 O LYS A 35 4.805 4.605 2.248 1.00 0.00 O ATOM 464 CB LYS A 35 7.632 2.904 2.299 1.00 0.00 C ATOM 465 CG LYS A 35 8.579 3.538 1.278 1.00 0.00 C ATOM 466 CD LYS A 35 8.808 2.603 0.089 1.00 0.00 C ATOM 467 CE LYS A 35 10.257 2.114 0.047 1.00 0.00 C ATOM 468 NZ LYS A 35 11.055 2.939 -0.887 1.00 0.00 N ATOM 0 H LYS A 35 7.983 3.094 4.735 1.00 0.00 H new ATOM 0 HA LYS A 35 7.249 4.932 2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.190 2.227 2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.882 2.305 1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.163 4.482 0.928 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.532 3.767 1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.134 1.749 0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.569 3.123 -0.839 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.692 2.161 1.045 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.286 1.070 -0.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.036 2.594 -0.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.649 2.874 -1.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.042 3.930 -0.573 1.00 0.00 H new ATOM 482 N LEU A 36 4.838 3.116 3.949 1.00 0.00 N ATOM 483 CA LEU A 36 3.393 2.969 3.995 1.00 0.00 C ATOM 484 C LEU A 36 2.800 4.069 4.879 1.00 0.00 C ATOM 485 O LEU A 36 1.883 4.776 4.465 1.00 0.00 O ATOM 486 CB LEU A 36 3.012 1.555 4.436 1.00 0.00 C ATOM 487 CG LEU A 36 3.485 0.418 3.528 1.00 0.00 C ATOM 488 CD1 LEU A 36 2.953 -0.931 4.014 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.111 0.690 2.069 1.00 0.00 C ATOM 0 H LEU A 36 5.346 2.554 4.632 1.00 0.00 H new ATOM 0 HA LEU A 36 2.966 3.094 3.000 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.414 1.387 5.435 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.926 1.501 4.516 1.00 0.00 H new ATOM 0 HG LEU A 36 4.573 0.371 3.579 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.304 -1.721 3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.312 -1.120 5.026 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.863 -0.914 4.013 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.459 -0.133 1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.028 0.780 1.982 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.579 1.618 1.740 1.00 0.00 H new ATOM 501 N VAL A 37 3.349 4.179 6.080 1.00 0.00 N ATOM 502 CA VAL A 37 2.887 5.181 7.025 1.00 0.00 C ATOM 503 C VAL A 37 2.869 6.550 6.343 1.00 0.00 C ATOM 504 O VAL A 37 2.005 7.378 6.627 1.00 0.00 O ATOM 505 CB VAL A 37 3.755 5.152 8.285 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.554 6.419 9.118 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.473 3.899 9.116 1.00 0.00 C ATOM 0 H VAL A 37 4.110 3.591 6.420 1.00 0.00 H new ATOM 0 HA VAL A 37 1.868 4.964 7.344 1.00 0.00 H new ATOM 0 HB VAL A 37 4.799 5.119 7.972 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.182 6.373 10.008 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.828 7.292 8.525 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.508 6.497 9.416 1.00 0.00 H new ATOM 0 HG21 VAL A 37 4.103 3.903 10.006 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.425 3.888 9.414 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.690 3.012 8.522 1.00 0.00 H new ATOM 517 N ALA A 38 3.834 6.746 5.456 1.00 0.00 N ATOM 518 CA ALA A 38 3.940 8.001 4.731 1.00 0.00 C ATOM 519 C ALA A 38 2.754 8.133 3.773 1.00 0.00 C ATOM 520 O ALA A 38 2.244 9.232 3.559 1.00 0.00 O ATOM 521 CB ALA A 38 5.285 8.059 4.004 1.00 0.00 C ATOM 0 H ALA A 38 4.549 6.057 5.223 1.00 0.00 H new ATOM 0 HA ALA A 38 3.904 8.846 5.419 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.364 9.000 3.460 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.095 7.990 4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.356 7.228 3.302 1.00 0.00 H new ATOM 527 N MET A 39 2.349 6.998 3.222 1.00 0.00 N ATOM 528 CA MET A 39 1.233 6.974 2.293 1.00 0.00 C ATOM 529 C MET A 39 -0.084 7.282 3.008 1.00 0.00 C ATOM 530 O MET A 39 -1.025 7.785 2.396 1.00 0.00 O ATOM 531 CB MET A 39 1.146 5.595 1.636 1.00 0.00 C ATOM 532 CG MET A 39 2.353 5.342 0.730 1.00 0.00 C ATOM 533 SD MET A 39 1.810 5.069 -0.948 1.00 0.00 S ATOM 534 CE MET A 39 3.232 4.209 -1.598 1.00 0.00 C ATOM 0 H MET A 39 2.774 6.088 3.401 1.00 0.00 H new ATOM 0 HA MET A 39 1.400 7.739 1.535 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.096 4.824 2.405 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.228 5.523 1.053 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.031 6.195 0.767 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.910 4.476 1.086 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.060 3.961 -2.645 1.00 0.00 H new ATOM 0 HE2 MET A 39 4.112 4.847 -1.516 1.00 0.00 H new ATOM 0 HE3 MET A 39 3.394 3.293 -1.030 1.00 0.00 H new ATOM 544 N GLY A 40 -0.108 6.969 4.296 1.00 0.00 N ATOM 545 CA GLY A 40 -1.294 7.207 5.101 1.00 0.00 C ATOM 546 C GLY A 40 -1.833 5.898 5.682 1.00 0.00 C ATOM 547 O GLY A 40 -3.031 5.627 5.604 1.00 0.00 O ATOM 0 H GLY A 40 0.674 6.553 4.801 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.056 7.898 5.910 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.062 7.682 4.491 1.00 0.00 H new ATOM 551 N PHE A 41 -0.924 5.121 6.252 1.00 0.00 N ATOM 552 CA PHE A 41 -1.293 3.848 6.846 1.00 0.00 C ATOM 553 C PHE A 41 -0.778 3.742 8.283 1.00 0.00 C ATOM 554 O PHE A 41 0.212 4.380 8.639 1.00 0.00 O ATOM 555 CB PHE A 41 -0.639 2.753 6.000 1.00 0.00 C ATOM 556 CG PHE A 41 -1.306 2.536 4.640 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.651 2.350 4.564 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.553 2.527 3.508 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.269 2.148 3.302 1.00 0.00 C ATOM 560 CE2 PHE A 41 -1.172 2.325 2.246 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.517 2.140 2.169 1.00 0.00 C ATOM 0 H PHE A 41 0.068 5.349 6.315 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.378 3.750 6.870 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.409 3.007 5.843 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.660 1.816 6.557 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.249 2.356 5.463 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.515 2.673 3.569 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.337 2.001 3.242 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.574 2.318 1.347 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.987 1.987 1.209 1.00 0.00 H new ATOM 571 N ASP A 42 -1.471 2.932 9.068 1.00 0.00 N ATOM 572 CA ASP A 42 -1.096 2.735 10.458 1.00 0.00 C ATOM 573 C ASP A 42 0.056 1.731 10.533 1.00 0.00 C ATOM 574 O ASP A 42 -0.004 0.665 9.924 1.00 0.00 O ATOM 575 CB ASP A 42 -2.265 2.174 11.270 1.00 0.00 C ATOM 576 CG ASP A 42 -2.340 2.662 12.718 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.378 2.377 13.464 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.358 3.310 13.047 1.00 0.00 O ATOM 0 H ASP A 42 -2.291 2.404 8.768 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.803 3.701 10.868 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.196 2.434 10.766 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.197 1.086 11.272 1.00 0.00 H new ATOM 583 N ARG A 43 1.080 2.109 11.286 1.00 0.00 N ATOM 584 CA ARG A 43 2.244 1.255 11.448 1.00 0.00 C ATOM 585 C ARG A 43 1.818 -0.211 11.548 1.00 0.00 C ATOM 586 O ARG A 43 2.351 -1.065 10.841 1.00 0.00 O ATOM 587 CB ARG A 43 3.035 1.636 12.702 1.00 0.00 C ATOM 588 CG ARG A 43 4.326 0.821 12.804 1.00 0.00 C ATOM 589 CD ARG A 43 5.461 1.663 13.389 1.00 0.00 C ATOM 590 NE ARG A 43 6.677 0.834 13.547 1.00 0.00 N ATOM 591 CZ ARG A 43 7.894 1.328 13.813 1.00 0.00 C ATOM 592 NH1 ARG A 43 8.064 2.650 13.952 1.00 0.00 N ATOM 593 NH2 ARG A 43 8.940 0.501 13.940 1.00 0.00 N ATOM 0 H ARG A 43 1.127 2.995 11.790 1.00 0.00 H new ATOM 0 HA ARG A 43 2.881 1.392 10.574 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.273 2.699 12.677 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.423 1.467 13.588 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.159 -0.055 13.430 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.610 0.458 11.816 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.671 2.510 12.736 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.162 2.072 14.354 1.00 0.00 H new ATOM 0 HE ARG A 43 6.583 -0.177 13.447 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.267 3.280 13.855 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.990 3.027 14.154 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.810 -0.505 13.834 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.866 0.877 14.142 1.00 0.00 H new ATOM 607 N THR A 44 0.861 -0.457 12.430 1.00 0.00 N ATOM 608 CA THR A 44 0.357 -1.805 12.631 1.00 0.00 C ATOM 609 C THR A 44 -0.127 -2.396 11.306 1.00 0.00 C ATOM 610 O THR A 44 0.354 -3.444 10.877 1.00 0.00 O ATOM 611 CB THR A 44 -0.731 -1.748 13.705 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.043 -1.315 14.875 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.261 -3.135 14.076 1.00 0.00 C ATOM 0 H THR A 44 0.421 0.254 13.014 1.00 0.00 H new ATOM 0 HA THR A 44 1.144 -2.474 12.981 1.00 0.00 H new ATOM 0 HB THR A 44 -1.555 -1.127 13.354 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.675 -1.249 15.621 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.031 -3.038 14.842 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.687 -3.610 13.192 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.444 -3.746 14.459 1.00 0.00 H new ATOM 621 N GLN A 45 -1.072 -1.699 10.693 1.00 0.00 N ATOM 622 CA GLN A 45 -1.627 -2.142 9.425 1.00 0.00 C ATOM 623 C GLN A 45 -0.505 -2.570 8.476 1.00 0.00 C ATOM 624 O GLN A 45 -0.656 -3.534 7.727 1.00 0.00 O ATOM 625 CB GLN A 45 -2.492 -1.049 8.794 1.00 0.00 C ATOM 626 CG GLN A 45 -3.683 -0.707 9.691 1.00 0.00 C ATOM 627 CD GLN A 45 -5.002 -0.843 8.928 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.443 0.058 8.232 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.606 -2.016 9.095 1.00 0.00 N ATOM 0 H GLN A 45 -1.468 -0.830 11.051 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.268 -3.004 9.611 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.890 -0.156 8.626 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.850 -1.381 7.819 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.691 -1.367 10.558 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.579 0.311 10.066 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -5.183 -2.727 9.691 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.492 -2.205 8.627 1.00 0.00 H new ATOM 638 N VAL A 46 0.593 -1.832 8.539 1.00 0.00 N ATOM 639 CA VAL A 46 1.739 -2.123 7.694 1.00 0.00 C ATOM 640 C VAL A 46 2.355 -3.457 8.120 1.00 0.00 C ATOM 641 O VAL A 46 2.537 -4.352 7.297 1.00 0.00 O ATOM 642 CB VAL A 46 2.734 -0.962 7.744 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.909 -1.205 6.794 1.00 0.00 C ATOM 644 CG2 VAL A 46 2.043 0.367 7.433 1.00 0.00 C ATOM 0 H VAL A 46 0.714 -1.033 9.162 1.00 0.00 H new ATOM 0 HA VAL A 46 1.431 -2.225 6.653 1.00 0.00 H new ATOM 0 HB VAL A 46 3.130 -0.904 8.758 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.601 -0.365 6.849 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.426 -2.121 7.081 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.538 -1.303 5.774 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.773 1.175 7.475 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.606 0.325 6.436 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.257 0.549 8.166 1.00 0.00 H new ATOM 654 N GLU A 47 2.660 -3.548 9.407 1.00 0.00 N ATOM 655 CA GLU A 47 3.251 -4.758 9.952 1.00 0.00 C ATOM 656 C GLU A 47 2.330 -5.955 9.710 1.00 0.00 C ATOM 657 O GLU A 47 2.748 -6.958 9.134 1.00 0.00 O ATOM 658 CB GLU A 47 3.559 -4.595 11.442 1.00 0.00 C ATOM 659 CG GLU A 47 4.578 -3.477 11.672 1.00 0.00 C ATOM 660 CD GLU A 47 5.294 -3.656 13.013 1.00 0.00 C ATOM 661 OE1 GLU A 47 5.933 -4.718 13.178 1.00 0.00 O ATOM 662 OE2 GLU A 47 5.186 -2.727 13.842 1.00 0.00 O ATOM 0 H GLU A 47 2.509 -2.803 10.087 1.00 0.00 H new ATOM 0 HA GLU A 47 4.194 -4.941 9.438 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.640 -4.372 11.985 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.946 -5.532 11.842 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.309 -3.474 10.863 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.074 -2.511 11.651 1.00 0.00 H new ATOM 669 N VAL A 48 1.093 -5.810 10.163 1.00 0.00 N ATOM 670 CA VAL A 48 0.109 -6.867 10.003 1.00 0.00 C ATOM 671 C VAL A 48 0.157 -7.390 8.565 1.00 0.00 C ATOM 672 O VAL A 48 0.286 -8.592 8.342 1.00 0.00 O ATOM 673 CB VAL A 48 -1.276 -6.359 10.408 1.00 0.00 C ATOM 674 CG1 VAL A 48 -2.354 -7.399 10.098 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.304 -5.964 11.886 1.00 0.00 C ATOM 0 H VAL A 48 0.750 -4.977 10.641 1.00 0.00 H new ATOM 0 HA VAL A 48 0.339 -7.705 10.662 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.492 -5.468 9.819 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.329 -7.013 10.396 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.359 -7.611 9.029 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.144 -8.316 10.648 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.300 -5.606 12.148 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.057 -6.831 12.499 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.576 -5.173 12.065 1.00 0.00 H new ATOM 685 N ALA A 49 0.051 -6.459 7.628 1.00 0.00 N ATOM 686 CA ALA A 49 0.081 -6.811 6.218 1.00 0.00 C ATOM 687 C ALA A 49 1.466 -7.354 5.862 1.00 0.00 C ATOM 688 O ALA A 49 1.600 -8.510 5.464 1.00 0.00 O ATOM 689 CB ALA A 49 -0.300 -5.590 5.379 1.00 0.00 C ATOM 0 H ALA A 49 -0.056 -5.462 7.817 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.646 -7.594 6.002 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.278 -5.854 4.322 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.303 -5.261 5.650 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.409 -4.784 5.567 1.00 0.00 H new ATOM 695 N LEU A 50 2.462 -6.494 6.016 1.00 0.00 N ATOM 696 CA LEU A 50 3.832 -6.873 5.716 1.00 0.00 C ATOM 697 C LEU A 50 4.070 -8.313 6.172 1.00 0.00 C ATOM 698 O LEU A 50 4.855 -9.039 5.564 1.00 0.00 O ATOM 699 CB LEU A 50 4.812 -5.866 6.321 1.00 0.00 C ATOM 700 CG LEU A 50 5.141 -4.647 5.457 1.00 0.00 C ATOM 701 CD1 LEU A 50 5.738 -3.520 6.303 1.00 0.00 C ATOM 702 CD2 LEU A 50 6.052 -5.032 4.290 1.00 0.00 C ATOM 0 H LEU A 50 2.347 -5.535 6.345 1.00 0.00 H new ATOM 0 HA LEU A 50 4.007 -6.846 4.641 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.403 -5.515 7.268 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.742 -6.386 6.549 1.00 0.00 H new ATOM 0 HG LEU A 50 4.212 -4.271 5.029 1.00 0.00 H new ATOM 0 HD11 LEU A 50 5.963 -2.666 5.664 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.022 -3.222 7.069 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.655 -3.869 6.779 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.270 -4.147 3.692 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.983 -5.448 4.677 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.553 -5.776 3.669 1.00 0.00 H new ATOM 714 N ALA A 51 3.378 -8.684 7.239 1.00 0.00 N ATOM 715 CA ALA A 51 3.504 -10.025 7.784 1.00 0.00 C ATOM 716 C ALA A 51 2.949 -11.035 6.778 1.00 0.00 C ATOM 717 O ALA A 51 3.648 -11.961 6.372 1.00 0.00 O ATOM 718 CB ALA A 51 2.790 -10.096 9.136 1.00 0.00 C ATOM 0 H ALA A 51 2.728 -8.079 7.741 1.00 0.00 H new ATOM 0 HA ALA A 51 4.552 -10.272 7.955 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.884 -11.102 9.545 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.241 -9.381 9.824 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.735 -9.856 9.003 1.00 0.00 H new ATOM 724 N ALA A 52 1.695 -10.821 6.404 1.00 0.00 N ATOM 725 CA ALA A 52 1.038 -11.701 5.453 1.00 0.00 C ATOM 726 C ALA A 52 1.683 -11.529 4.076 1.00 0.00 C ATOM 727 O ALA A 52 1.651 -12.443 3.253 1.00 0.00 O ATOM 728 CB ALA A 52 -0.463 -11.403 5.435 1.00 0.00 C ATOM 0 H ALA A 52 1.118 -10.051 6.743 1.00 0.00 H new ATOM 0 HA ALA A 52 1.160 -12.744 5.746 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.956 -12.063 4.722 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.879 -11.568 6.429 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.625 -10.366 5.141 1.00 0.00 H new ATOM 734 N ALA A 53 2.254 -10.352 3.868 1.00 0.00 N ATOM 735 CA ALA A 53 2.905 -10.049 2.605 1.00 0.00 C ATOM 736 C ALA A 53 4.228 -10.814 2.522 1.00 0.00 C ATOM 737 O ALA A 53 4.688 -11.149 1.432 1.00 0.00 O ATOM 738 CB ALA A 53 3.098 -8.536 2.480 1.00 0.00 C ATOM 0 H ALA A 53 2.279 -9.597 4.553 1.00 0.00 H new ATOM 0 HA ALA A 53 2.285 -10.369 1.767 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.586 -8.309 1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.127 -8.041 2.516 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.718 -8.179 3.303 1.00 0.00 H new ATOM 744 N ASP A 54 4.803 -11.066 3.689 1.00 0.00 N ATOM 745 CA ASP A 54 6.063 -11.785 3.762 1.00 0.00 C ATOM 746 C ASP A 54 7.215 -10.814 3.494 1.00 0.00 C ATOM 747 O ASP A 54 8.199 -11.176 2.851 1.00 0.00 O ATOM 748 CB ASP A 54 6.126 -12.895 2.711 1.00 0.00 C ATOM 749 CG ASP A 54 6.859 -14.163 3.152 1.00 0.00 C ATOM 750 OD1 ASP A 54 8.038 -14.029 3.545 1.00 0.00 O ATOM 751 OD2 ASP A 54 6.224 -15.238 3.087 1.00 0.00 O ATOM 0 H ASP A 54 4.419 -10.785 4.591 1.00 0.00 H new ATOM 0 HA ASP A 54 6.143 -12.225 4.756 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.109 -13.162 2.426 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.615 -12.503 1.819 1.00 0.00 H new ATOM 756 N ASP A 55 7.054 -9.601 4.002 1.00 0.00 N ATOM 757 CA ASP A 55 8.069 -8.576 3.826 1.00 0.00 C ATOM 758 C ASP A 55 7.988 -8.024 2.401 1.00 0.00 C ATOM 759 O ASP A 55 8.981 -7.538 1.862 1.00 0.00 O ATOM 760 CB ASP A 55 9.473 -9.148 4.032 1.00 0.00 C ATOM 761 CG ASP A 55 10.539 -8.123 4.422 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.179 -6.927 4.487 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.689 -8.557 4.646 1.00 0.00 O ATOM 0 H ASP A 55 6.236 -9.305 4.535 1.00 0.00 H new ATOM 0 HA ASP A 55 7.888 -7.793 4.562 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.427 -9.914 4.806 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.786 -9.643 3.112 1.00 0.00 H new ATOM 768 N ASP A 56 6.795 -8.117 1.831 1.00 0.00 N ATOM 769 CA ASP A 56 6.572 -7.633 0.479 1.00 0.00 C ATOM 770 C ASP A 56 5.713 -6.368 0.531 1.00 0.00 C ATOM 771 O ASP A 56 4.524 -6.433 0.838 1.00 0.00 O ATOM 772 CB ASP A 56 5.831 -8.674 -0.363 1.00 0.00 C ATOM 773 CG ASP A 56 5.984 -8.508 -1.876 1.00 0.00 C ATOM 774 OD1 ASP A 56 5.864 -7.352 -2.335 1.00 0.00 O ATOM 775 OD2 ASP A 56 6.217 -9.542 -2.539 1.00 0.00 O ATOM 0 H ASP A 56 5.973 -8.520 2.281 1.00 0.00 H new ATOM 0 HA ASP A 56 7.543 -7.430 0.028 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.187 -9.666 -0.083 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.771 -8.634 -0.113 1.00 0.00 H new ATOM 780 N LEU A 57 6.349 -5.247 0.225 1.00 0.00 N ATOM 781 CA LEU A 57 5.657 -3.969 0.232 1.00 0.00 C ATOM 782 C LEU A 57 4.568 -3.977 -0.842 1.00 0.00 C ATOM 783 O LEU A 57 3.400 -3.727 -0.549 1.00 0.00 O ATOM 784 CB LEU A 57 6.656 -2.819 0.087 1.00 0.00 C ATOM 785 CG LEU A 57 6.639 -1.771 1.201 1.00 0.00 C ATOM 786 CD1 LEU A 57 7.559 -0.596 0.863 1.00 0.00 C ATOM 787 CD2 LEU A 57 5.211 -1.313 1.502 1.00 0.00 C ATOM 0 H LEU A 57 7.336 -5.197 -0.029 1.00 0.00 H new ATOM 0 HA LEU A 57 5.159 -3.810 1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.659 -3.241 0.028 1.00 0.00 H new ATOM 0 HB3 LEU A 57 6.465 -2.316 -0.861 1.00 0.00 H new ATOM 0 HG LEU A 57 7.027 -2.232 2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 57 7.528 0.134 1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 57 8.580 -0.957 0.739 1.00 0.00 H new ATOM 0 HD13 LEU A 57 7.225 -0.127 -0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 57 5.228 -0.568 2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 57 4.772 -0.876 0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.614 -2.168 1.818 1.00 0.00 H new ATOM 799 N THR A 58 4.989 -4.266 -2.065 1.00 0.00 N ATOM 800 CA THR A 58 4.064 -4.310 -3.184 1.00 0.00 C ATOM 801 C THR A 58 2.759 -4.993 -2.771 1.00 0.00 C ATOM 802 O THR A 58 1.680 -4.423 -2.925 1.00 0.00 O ATOM 803 CB THR A 58 4.768 -5.003 -4.353 1.00 0.00 C ATOM 804 OG1 THR A 58 5.600 -3.987 -4.908 1.00 0.00 O ATOM 805 CG2 THR A 58 3.806 -5.358 -5.488 1.00 0.00 C ATOM 0 H THR A 58 5.959 -4.472 -2.305 1.00 0.00 H new ATOM 0 HA THR A 58 3.783 -3.307 -3.503 1.00 0.00 H new ATOM 0 HB THR A 58 5.258 -5.909 -3.996 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.095 -4.351 -5.672 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.356 -5.847 -6.292 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.035 -6.031 -5.114 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.340 -4.449 -5.868 1.00 0.00 H new ATOM 813 N VAL A 59 2.900 -6.204 -2.253 1.00 0.00 N ATOM 814 CA VAL A 59 1.745 -6.971 -1.816 1.00 0.00 C ATOM 815 C VAL A 59 1.099 -6.273 -0.618 1.00 0.00 C ATOM 816 O VAL A 59 -0.097 -5.984 -0.634 1.00 0.00 O ATOM 817 CB VAL A 59 2.158 -8.413 -1.517 1.00 0.00 C ATOM 818 CG1 VAL A 59 0.951 -9.250 -1.086 1.00 0.00 C ATOM 819 CG2 VAL A 59 2.861 -9.044 -2.720 1.00 0.00 C ATOM 0 H VAL A 59 3.797 -6.674 -2.126 1.00 0.00 H new ATOM 0 HA VAL A 59 0.996 -7.019 -2.607 1.00 0.00 H new ATOM 0 HB VAL A 59 2.866 -8.393 -0.689 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.271 -10.271 -0.879 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.511 -8.819 -0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.209 -9.257 -1.885 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.144 -10.069 -2.480 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.187 -9.045 -3.576 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.754 -8.469 -2.962 1.00 0.00 H new ATOM 829 N ALA A 60 1.918 -6.022 0.393 1.00 0.00 N ATOM 830 CA ALA A 60 1.441 -5.364 1.597 1.00 0.00 C ATOM 831 C ALA A 60 0.541 -4.189 1.208 1.00 0.00 C ATOM 832 O ALA A 60 -0.611 -4.117 1.633 1.00 0.00 O ATOM 833 CB ALA A 60 2.635 -4.928 2.448 1.00 0.00 C ATOM 0 H ALA A 60 2.909 -6.263 0.403 1.00 0.00 H new ATOM 0 HA ALA A 60 0.845 -6.050 2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.277 -4.434 3.351 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.225 -5.802 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.255 -4.236 1.878 1.00 0.00 H new ATOM 839 N VAL A 61 1.102 -3.296 0.405 1.00 0.00 N ATOM 840 CA VAL A 61 0.365 -2.128 -0.045 1.00 0.00 C ATOM 841 C VAL A 61 -1.058 -2.543 -0.424 1.00 0.00 C ATOM 842 O VAL A 61 -2.027 -1.959 0.058 1.00 0.00 O ATOM 843 CB VAL A 61 1.115 -1.447 -1.192 1.00 0.00 C ATOM 844 CG1 VAL A 61 0.302 -0.283 -1.763 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.500 -0.980 -0.741 1.00 0.00 C ATOM 0 H VAL A 61 2.058 -3.358 0.055 1.00 0.00 H new ATOM 0 HA VAL A 61 0.286 -1.393 0.756 1.00 0.00 H new ATOM 0 HB VAL A 61 1.252 -2.181 -1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.857 0.184 -2.577 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.651 -0.655 -2.140 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.120 0.452 -0.979 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.011 -0.500 -1.575 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.395 -0.269 0.078 1.00 0.00 H new ATOM 0 HG23 VAL A 61 3.082 -1.838 -0.404 1.00 0.00 H new ATOM 855 N GLU A 62 -1.138 -3.547 -1.284 1.00 0.00 N ATOM 856 CA GLU A 62 -2.427 -4.047 -1.733 1.00 0.00 C ATOM 857 C GLU A 62 -3.322 -4.360 -0.533 1.00 0.00 C ATOM 858 O GLU A 62 -4.524 -4.103 -0.567 1.00 0.00 O ATOM 859 CB GLU A 62 -2.256 -5.278 -2.626 1.00 0.00 C ATOM 860 CG GLU A 62 -1.463 -4.934 -3.888 1.00 0.00 C ATOM 861 CD GLU A 62 -2.337 -4.188 -4.899 1.00 0.00 C ATOM 862 OE1 GLU A 62 -3.368 -4.772 -5.298 1.00 0.00 O ATOM 863 OE2 GLU A 62 -1.955 -3.050 -5.249 1.00 0.00 O ATOM 0 H GLU A 62 -0.332 -4.028 -1.682 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.909 -3.271 -2.328 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.743 -6.064 -2.073 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.235 -5.670 -2.903 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.601 -4.321 -3.624 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.077 -5.848 -4.340 1.00 0.00 H new ATOM 870 N ILE A 63 -2.702 -4.911 0.500 1.00 0.00 N ATOM 871 CA ILE A 63 -3.427 -5.262 1.709 1.00 0.00 C ATOM 872 C ILE A 63 -3.854 -3.983 2.432 1.00 0.00 C ATOM 873 O ILE A 63 -5.013 -3.841 2.819 1.00 0.00 O ATOM 874 CB ILE A 63 -2.598 -6.211 2.576 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.503 -7.598 1.935 1.00 0.00 C ATOM 876 CG2 ILE A 63 -3.149 -6.276 4.001 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.322 -8.386 2.506 1.00 0.00 C ATOM 0 H ILE A 63 -1.705 -5.123 0.525 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.337 -5.808 1.461 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.584 -5.815 2.641 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.429 -8.147 2.108 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.390 -7.497 0.856 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.541 -6.958 4.596 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.121 -5.282 4.447 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.178 -6.635 3.977 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.277 -9.367 2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.396 -7.846 2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.451 -8.506 3.582 1.00 0.00 H new ATOM 889 N LEU A 64 -2.893 -3.085 2.593 1.00 0.00 N ATOM 890 CA LEU A 64 -3.155 -1.822 3.264 1.00 0.00 C ATOM 891 C LEU A 64 -4.314 -1.109 2.564 1.00 0.00 C ATOM 892 O LEU A 64 -5.229 -0.614 3.220 1.00 0.00 O ATOM 893 CB LEU A 64 -1.877 -0.984 3.345 1.00 0.00 C ATOM 894 CG LEU A 64 -0.857 -1.419 4.399 1.00 0.00 C ATOM 895 CD1 LEU A 64 -1.027 -0.618 5.691 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.932 -2.927 4.646 1.00 0.00 C ATOM 0 H LEU A 64 -1.933 -3.206 2.271 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.462 -1.995 4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.392 -1.002 2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.156 0.051 3.543 1.00 0.00 H new ATOM 0 HG LEU A 64 0.141 -1.205 4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.290 -0.947 6.423 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.884 0.442 5.483 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.029 -0.777 6.089 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.197 -3.209 5.399 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.930 -3.189 4.997 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.723 -3.459 3.718 1.00 0.00 H new ATOM 908 N MET A 65 -4.237 -1.080 1.242 1.00 0.00 N ATOM 909 CA MET A 65 -5.268 -0.435 0.447 1.00 0.00 C ATOM 910 C MET A 65 -6.662 -0.893 0.881 1.00 0.00 C ATOM 911 O MET A 65 -7.526 -0.069 1.176 1.00 0.00 O ATOM 912 CB MET A 65 -5.058 -0.771 -1.031 1.00 0.00 C ATOM 913 CG MET A 65 -3.940 0.081 -1.634 1.00 0.00 C ATOM 914 SD MET A 65 -4.473 0.779 -3.188 1.00 0.00 S ATOM 915 CE MET A 65 -3.221 2.031 -3.412 1.00 0.00 C ATOM 0 H MET A 65 -3.477 -1.493 0.701 1.00 0.00 H new ATOM 0 HA MET A 65 -5.196 0.642 0.598 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.812 -1.828 -1.136 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.984 -0.604 -1.581 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.666 0.878 -0.943 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.049 -0.528 -1.786 1.00 0.00 H new ATOM 0 HE1 MET A 65 -3.405 2.567 -4.343 1.00 0.00 H new ATOM 0 HE2 MET A 65 -3.254 2.732 -2.578 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.239 1.560 -3.452 1.00 0.00 H new