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 :FLIP amide:sc= -2.03 F(o=-4.2!,f=-2) USER MOD Single : A 34 GLN : amide:sc= -0.194 K(o=-0.19,f=-1.7) 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= 0.0801 USER MOD Single : A 45 GLN : amide:sc= -0.339 X(o=-0.34,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 11.268 -0.460 9.207 1.00 0.00 N ATOM 378 CA GLU A 30 10.815 0.912 9.363 1.00 0.00 C ATOM 379 C GLU A 30 10.616 1.563 7.993 1.00 0.00 C ATOM 380 O GLU A 30 9.584 2.184 7.740 1.00 0.00 O ATOM 381 CB GLU A 30 11.794 1.720 10.217 1.00 0.00 C ATOM 382 CG GLU A 30 11.108 2.944 10.827 1.00 0.00 C ATOM 383 CD GLU A 30 11.930 4.211 10.583 1.00 0.00 C ATOM 384 OE1 GLU A 30 12.228 4.475 9.398 1.00 0.00 O ATOM 385 OE2 GLU A 30 12.242 4.887 11.587 1.00 0.00 O ATOM 0 HA GLU A 30 9.856 0.901 9.882 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.195 1.090 11.011 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.638 2.039 9.606 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.114 3.062 10.394 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.974 2.794 11.898 1.00 0.00 H new ATOM 392 N GLU A 31 11.620 1.400 7.144 1.00 0.00 N ATOM 393 CA GLU A 31 11.568 1.964 5.806 1.00 0.00 C ATOM 394 C GLU A 31 10.196 1.713 5.177 1.00 0.00 C ATOM 395 O GLU A 31 9.580 2.631 4.635 1.00 0.00 O ATOM 396 CB GLU A 31 12.685 1.397 4.928 1.00 0.00 C ATOM 397 CG GLU A 31 13.768 2.447 4.672 1.00 0.00 C ATOM 398 CD GLU A 31 14.772 2.492 5.827 1.00 0.00 C ATOM 399 OE1 GLU A 31 14.320 2.764 6.960 1.00 0.00 O ATOM 400 OE2 GLU A 31 15.967 2.255 5.549 1.00 0.00 O ATOM 0 H GLU A 31 12.474 0.885 7.357 1.00 0.00 H new ATOM 0 HA GLU A 31 11.721 3.041 5.881 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.126 0.525 5.412 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.270 1.059 3.979 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.288 2.219 3.742 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.307 3.427 4.547 1.00 0.00 H new ATOM 407 N GLN A 32 9.757 0.467 5.268 1.00 0.00 N ATOM 408 CA GLN A 32 8.469 0.084 4.715 1.00 0.00 C ATOM 409 C GLN A 32 7.336 0.746 5.501 1.00 0.00 C ATOM 410 O GLN A 32 6.474 1.404 4.920 1.00 0.00 O ATOM 411 CB GLN A 32 8.310 -1.438 4.699 1.00 0.00 C ATOM 412 CG GLN A 32 9.431 -2.098 3.895 1.00 0.00 C ATOM 413 CD GLN A 32 9.076 -3.545 3.545 1.00 0.00 C ATOM 414 OE1 GLN A 32 8.607 -4.250 4.570 1.00 0.00 O flip ATOM 415 NE2 GLN A 32 9.219 -3.991 2.418 1.00 0.00 N flip ATOM 0 H GLN A 32 10.271 -0.291 5.717 1.00 0.00 H new ATOM 0 HA GLN A 32 8.420 0.432 3.683 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.318 -1.819 5.720 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.344 -1.702 4.268 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.609 -1.532 2.981 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.357 -2.076 4.469 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.585 -3.394 1.676 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.973 -4.960 2.218 1.00 0.00 H new ATOM 424 N ILE A 33 7.373 0.548 6.811 1.00 0.00 N ATOM 425 CA ILE A 33 6.359 1.118 7.682 1.00 0.00 C ATOM 426 C ILE A 33 6.202 2.607 7.369 1.00 0.00 C ATOM 427 O ILE A 33 5.085 3.121 7.324 1.00 0.00 O ATOM 428 CB ILE A 33 6.690 0.830 9.148 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.531 -0.659 9.463 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.852 1.706 10.082 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.655 -1.148 10.380 1.00 0.00 C ATOM 0 H ILE A 33 8.089 0.001 7.290 1.00 0.00 H new ATOM 0 HA ILE A 33 5.392 0.650 7.498 1.00 0.00 H new ATOM 0 HB ILE A 33 7.736 1.086 9.319 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.566 -0.833 9.940 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.537 -1.233 8.537 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.107 1.481 11.118 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.058 2.757 9.877 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.793 1.505 9.917 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.519 -2.209 10.589 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.617 -0.995 9.890 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.631 -0.588 11.315 1.00 0.00 H new ATOM 443 N GLN A 34 7.336 3.258 7.160 1.00 0.00 N ATOM 444 CA GLN A 34 7.338 4.678 6.852 1.00 0.00 C ATOM 445 C GLN A 34 6.896 4.909 5.405 1.00 0.00 C ATOM 446 O GLN A 34 6.214 5.889 5.110 1.00 0.00 O ATOM 447 CB GLN A 34 8.716 5.293 7.108 1.00 0.00 C ATOM 448 CG GLN A 34 9.125 5.129 8.573 1.00 0.00 C ATOM 449 CD GLN A 34 8.286 6.031 9.481 1.00 0.00 C ATOM 450 OE1 GLN A 34 7.514 6.862 9.032 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.481 5.822 10.780 1.00 0.00 N ATOM 0 H GLN A 34 8.260 2.828 7.198 1.00 0.00 H new ATOM 0 HA GLN A 34 6.626 5.173 7.512 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.456 4.817 6.465 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.700 6.351 6.847 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.002 4.089 8.874 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.181 5.372 8.689 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.143 5.110 11.088 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.969 6.374 11.468 1.00 0.00 H new ATOM 460 N LYS A 35 7.301 3.988 4.543 1.00 0.00 N ATOM 461 CA LYS A 35 6.954 4.079 3.134 1.00 0.00 C ATOM 462 C LYS A 35 5.444 3.893 2.972 1.00 0.00 C ATOM 463 O LYS A 35 4.857 4.371 2.003 1.00 0.00 O ATOM 464 CB LYS A 35 7.787 3.092 2.314 1.00 0.00 C ATOM 465 CG LYS A 35 8.991 3.788 1.676 1.00 0.00 C ATOM 466 CD LYS A 35 9.822 2.801 0.853 1.00 0.00 C ATOM 467 CE LYS A 35 10.757 1.990 1.752 1.00 0.00 C ATOM 468 NZ LYS A 35 12.108 1.905 1.153 1.00 0.00 N ATOM 0 H LYS A 35 7.866 3.176 4.792 1.00 0.00 H new ATOM 0 HA LYS A 35 7.197 5.067 2.744 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.130 2.280 2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.167 2.645 1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.649 4.602 1.037 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.613 4.233 2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.160 2.127 0.309 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.406 3.343 0.109 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.818 2.454 2.736 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.353 0.988 1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.730 1.351 1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.047 1.442 0.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.497 2.862 1.038 1.00 0.00 H new ATOM 482 N LEU A 36 4.859 3.198 3.936 1.00 0.00 N ATOM 483 CA LEU A 36 3.428 2.944 3.913 1.00 0.00 C ATOM 484 C LEU A 36 2.716 3.981 4.783 1.00 0.00 C ATOM 485 O LEU A 36 1.729 4.580 4.359 1.00 0.00 O ATOM 486 CB LEU A 36 3.135 1.497 4.315 1.00 0.00 C ATOM 487 CG LEU A 36 3.706 0.416 3.395 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.370 -0.982 3.917 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.235 0.618 1.953 1.00 0.00 C ATOM 0 H LEU A 36 5.350 2.803 4.738 1.00 0.00 H new ATOM 0 HA LEU A 36 3.037 3.055 2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.525 1.334 5.320 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.054 1.367 4.368 1.00 0.00 H new ATOM 0 HG LEU A 36 4.792 0.507 3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.788 -1.731 3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.795 -1.111 4.912 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.288 -1.102 3.966 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.655 -0.164 1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.147 0.569 1.916 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.567 1.592 1.595 1.00 0.00 H new ATOM 501 N VAL A 37 3.244 4.161 5.985 1.00 0.00 N ATOM 502 CA VAL A 37 2.671 5.115 6.919 1.00 0.00 C ATOM 503 C VAL A 37 2.644 6.501 6.273 1.00 0.00 C ATOM 504 O VAL A 37 1.676 7.244 6.429 1.00 0.00 O ATOM 505 CB VAL A 37 3.444 5.085 8.238 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.121 6.313 9.091 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.165 3.793 9.009 1.00 0.00 C ATOM 0 H VAL A 37 4.063 3.662 6.333 1.00 0.00 H new ATOM 0 HA VAL A 37 1.641 4.847 7.156 1.00 0.00 H new ATOM 0 HB VAL A 37 4.508 5.111 8.003 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.684 6.267 10.023 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.395 7.217 8.546 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.054 6.332 9.312 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.727 3.798 9.943 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.099 3.723 9.227 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.469 2.937 8.407 1.00 0.00 H new ATOM 517 N ALA A 38 3.718 6.808 5.560 1.00 0.00 N ATOM 518 CA ALA A 38 3.829 8.092 4.889 1.00 0.00 C ATOM 519 C ALA A 38 2.682 8.241 3.888 1.00 0.00 C ATOM 520 O ALA A 38 2.113 9.323 3.747 1.00 0.00 O ATOM 521 CB ALA A 38 5.202 8.203 4.223 1.00 0.00 C ATOM 0 H ALA A 38 4.519 6.189 5.432 1.00 0.00 H new ATOM 0 HA ALA A 38 3.748 8.908 5.607 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.285 9.166 3.720 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.982 8.121 4.980 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.319 7.401 3.494 1.00 0.00 H new ATOM 527 N MET A 39 2.376 7.139 3.219 1.00 0.00 N ATOM 528 CA MET A 39 1.306 7.134 2.235 1.00 0.00 C ATOM 529 C MET A 39 -0.048 7.397 2.896 1.00 0.00 C ATOM 530 O MET A 39 -0.997 7.813 2.233 1.00 0.00 O ATOM 531 CB MET A 39 1.273 5.780 1.524 1.00 0.00 C ATOM 532 CG MET A 39 2.554 5.552 0.719 1.00 0.00 C ATOM 533 SD MET A 39 2.216 5.717 -1.026 1.00 0.00 S ATOM 534 CE MET A 39 2.076 3.996 -1.478 1.00 0.00 C ATOM 0 H MET A 39 2.850 6.244 3.339 1.00 0.00 H new ATOM 0 HA MET A 39 1.497 7.929 1.514 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.154 4.983 2.258 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.409 5.735 0.861 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.315 6.272 1.020 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.953 4.559 0.928 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.864 3.916 -2.544 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.012 3.484 -1.255 1.00 0.00 H new ATOM 0 HE3 MET A 39 1.266 3.536 -0.912 1.00 0.00 H new ATOM 544 N GLY A 40 -0.096 7.144 4.196 1.00 0.00 N ATOM 545 CA GLY A 40 -1.318 7.348 4.954 1.00 0.00 C ATOM 546 C GLY A 40 -1.830 6.028 5.535 1.00 0.00 C ATOM 547 O GLY A 40 -3.037 5.806 5.613 1.00 0.00 O ATOM 0 H GLY A 40 0.693 6.799 4.743 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.135 8.058 5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.081 7.786 4.310 1.00 0.00 H new ATOM 551 N PHE A 41 -0.886 5.186 5.929 1.00 0.00 N ATOM 552 CA PHE A 41 -1.226 3.894 6.501 1.00 0.00 C ATOM 553 C PHE A 41 -0.827 3.826 7.977 1.00 0.00 C ATOM 554 O PHE A 41 -0.085 4.678 8.463 1.00 0.00 O ATOM 555 CB PHE A 41 -0.437 2.839 5.723 1.00 0.00 C ATOM 556 CG PHE A 41 -0.956 2.596 4.304 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.283 2.389 4.091 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.089 2.585 3.256 1.00 0.00 C ATOM 559 CE1 PHE A 41 -2.764 2.163 2.775 1.00 0.00 C ATOM 560 CE2 PHE A 41 -0.571 2.359 1.939 1.00 0.00 C ATOM 561 CZ PHE A 41 -1.898 2.153 1.726 1.00 0.00 C ATOM 0 H PHE A 41 0.115 5.373 5.863 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.301 3.729 6.435 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.607 3.147 5.669 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.464 1.899 6.275 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.971 2.397 4.923 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.965 2.748 3.425 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.818 1.999 2.606 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.117 2.351 1.106 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.264 1.982 0.725 1.00 0.00 H new ATOM 571 N ASP A 42 -1.339 2.805 8.648 1.00 0.00 N ATOM 572 CA ASP A 42 -1.046 2.614 10.058 1.00 0.00 C ATOM 573 C ASP A 42 0.090 1.599 10.206 1.00 0.00 C ATOM 574 O ASP A 42 0.010 0.492 9.677 1.00 0.00 O ATOM 575 CB ASP A 42 -2.265 2.071 10.805 1.00 0.00 C ATOM 576 CG ASP A 42 -2.541 2.730 12.158 1.00 0.00 C ATOM 577 OD1 ASP A 42 -2.321 3.957 12.247 1.00 0.00 O ATOM 578 OD2 ASP A 42 -2.966 1.992 13.073 1.00 0.00 O ATOM 0 H ASP A 42 -1.955 2.101 8.241 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.766 3.580 10.478 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.144 2.193 10.172 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.130 1.001 10.960 1.00 0.00 H new ATOM 583 N ARG A 43 1.121 2.014 10.928 1.00 0.00 N ATOM 584 CA ARG A 43 2.271 1.155 11.152 1.00 0.00 C ATOM 585 C ARG A 43 1.816 -0.278 11.437 1.00 0.00 C ATOM 586 O ARG A 43 2.318 -1.224 10.831 1.00 0.00 O ATOM 587 CB ARG A 43 3.113 1.658 12.326 1.00 0.00 C ATOM 588 CG ARG A 43 4.237 0.674 12.656 1.00 0.00 C ATOM 589 CD ARG A 43 5.249 1.299 13.619 1.00 0.00 C ATOM 590 NE ARG A 43 5.488 0.391 14.762 1.00 0.00 N ATOM 591 CZ ARG A 43 6.421 0.595 15.702 1.00 0.00 C ATOM 592 NH1 ARG A 43 7.209 1.677 15.639 1.00 0.00 N ATOM 593 NH2 ARG A 43 6.566 -0.283 16.704 1.00 0.00 N ATOM 0 H ARG A 43 1.184 2.933 11.365 1.00 0.00 H new ATOM 0 HA ARG A 43 2.880 1.173 10.248 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.537 2.632 12.083 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.478 1.797 13.201 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.816 -0.228 13.100 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.742 0.372 11.738 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.186 1.495 13.098 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.877 2.259 13.978 1.00 0.00 H new ATOM 0 HE ARG A 43 4.906 -0.443 14.840 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.098 2.345 14.876 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.919 1.833 16.354 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.966 -1.107 16.751 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.276 -0.128 17.419 1.00 0.00 H new ATOM 607 N THR A 44 0.871 -0.393 12.358 1.00 0.00 N ATOM 608 CA THR A 44 0.343 -1.694 12.730 1.00 0.00 C ATOM 609 C THR A 44 -0.129 -2.453 11.488 1.00 0.00 C ATOM 610 O THR A 44 0.209 -3.621 11.304 1.00 0.00 O ATOM 611 CB THR A 44 -0.761 -1.478 13.766 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.251 -0.447 14.607 1.00 0.00 O ATOM 613 CG2 THR A 44 -0.927 -2.675 14.704 1.00 0.00 C ATOM 0 H THR A 44 0.457 0.394 12.858 1.00 0.00 H new ATOM 0 HA THR A 44 1.114 -2.319 13.181 1.00 0.00 H new ATOM 0 HB THR A 44 -1.704 -1.284 13.255 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.905 -0.242 15.307 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.723 -2.469 15.419 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.182 -3.561 14.122 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.006 -2.849 15.240 1.00 0.00 H new ATOM 621 N GLN A 45 -0.904 -1.758 10.668 1.00 0.00 N ATOM 622 CA GLN A 45 -1.426 -2.351 9.449 1.00 0.00 C ATOM 623 C GLN A 45 -0.278 -2.760 8.523 1.00 0.00 C ATOM 624 O GLN A 45 -0.330 -3.814 7.893 1.00 0.00 O ATOM 625 CB GLN A 45 -2.387 -1.394 8.741 1.00 0.00 C ATOM 626 CG GLN A 45 -3.561 -1.024 9.650 1.00 0.00 C ATOM 627 CD GLN A 45 -4.856 -1.682 9.168 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.876 -1.040 8.981 1.00 0.00 O ATOM 629 NE2 GLN A 45 -4.758 -2.995 8.980 1.00 0.00 N ATOM 0 H GLN A 45 -1.183 -0.789 10.824 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.988 -3.246 9.716 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.854 -0.491 8.444 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.761 -1.858 7.828 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.348 -1.338 10.672 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.684 0.059 9.669 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.873 -3.471 9.156 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.568 -3.526 8.660 1.00 0.00 H new ATOM 638 N VAL A 46 0.731 -1.902 8.471 1.00 0.00 N ATOM 639 CA VAL A 46 1.890 -2.161 7.633 1.00 0.00 C ATOM 640 C VAL A 46 2.578 -3.443 8.104 1.00 0.00 C ATOM 641 O VAL A 46 3.008 -4.257 7.287 1.00 0.00 O ATOM 642 CB VAL A 46 2.820 -0.946 7.638 1.00 0.00 C ATOM 643 CG1 VAL A 46 4.045 -1.191 6.754 1.00 0.00 C ATOM 644 CG2 VAL A 46 2.074 0.318 7.205 1.00 0.00 C ATOM 0 H VAL A 46 0.770 -1.028 8.995 1.00 0.00 H new ATOM 0 HA VAL A 46 1.586 -2.317 6.598 1.00 0.00 H new ATOM 0 HB VAL A 46 3.169 -0.794 8.660 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.690 -0.313 6.775 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.596 -2.055 7.127 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.723 -1.381 5.730 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.758 1.166 7.217 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.683 0.182 6.197 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.249 0.507 7.892 1.00 0.00 H new ATOM 654 N GLU A 47 2.662 -3.584 9.419 1.00 0.00 N ATOM 655 CA GLU A 47 3.291 -4.754 10.008 1.00 0.00 C ATOM 656 C GLU A 47 2.464 -6.007 9.712 1.00 0.00 C ATOM 657 O GLU A 47 2.914 -6.897 8.992 1.00 0.00 O ATOM 658 CB GLU A 47 3.489 -4.570 11.513 1.00 0.00 C ATOM 659 CG GLU A 47 4.600 -3.558 11.801 1.00 0.00 C ATOM 660 CD GLU A 47 5.225 -3.806 13.175 1.00 0.00 C ATOM 661 OE1 GLU A 47 4.481 -3.669 14.170 1.00 0.00 O ATOM 662 OE2 GLU A 47 6.433 -4.125 13.200 1.00 0.00 O ATOM 0 H GLU A 47 2.305 -2.907 10.093 1.00 0.00 H new ATOM 0 HA GLU A 47 4.276 -4.879 9.558 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.558 -4.232 11.967 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.737 -5.528 11.970 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.368 -3.627 11.031 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.196 -2.547 11.759 1.00 0.00 H new ATOM 669 N VAL A 48 1.269 -6.036 10.283 1.00 0.00 N ATOM 670 CA VAL A 48 0.375 -7.165 10.090 1.00 0.00 C ATOM 671 C VAL A 48 0.395 -7.580 8.617 1.00 0.00 C ATOM 672 O VAL A 48 0.638 -8.743 8.300 1.00 0.00 O ATOM 673 CB VAL A 48 -1.027 -6.814 10.593 1.00 0.00 C ATOM 674 CG1 VAL A 48 -1.772 -5.943 9.579 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.824 -8.079 10.920 1.00 0.00 C ATOM 0 H VAL A 48 0.899 -5.296 10.879 1.00 0.00 H new ATOM 0 HA VAL A 48 0.710 -8.022 10.674 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.919 -6.239 11.512 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.765 -5.708 9.961 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.218 -5.019 9.417 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.864 -6.481 8.636 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.817 -7.802 11.275 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.917 -8.692 10.024 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.306 -8.645 11.694 1.00 0.00 H new ATOM 685 N ALA A 49 0.136 -6.605 7.758 1.00 0.00 N ATOM 686 CA ALA A 49 0.121 -6.855 6.326 1.00 0.00 C ATOM 687 C ALA A 49 1.479 -7.414 5.896 1.00 0.00 C ATOM 688 O ALA A 49 1.566 -8.542 5.415 1.00 0.00 O ATOM 689 CB ALA A 49 -0.239 -5.565 5.587 1.00 0.00 C ATOM 0 H ALA A 49 -0.065 -5.641 8.025 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.636 -7.598 6.074 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.250 -5.752 4.513 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.224 -5.225 5.907 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.501 -4.797 5.814 1.00 0.00 H new ATOM 695 N LEU A 50 2.506 -6.597 6.085 1.00 0.00 N ATOM 696 CA LEU A 50 3.855 -6.996 5.723 1.00 0.00 C ATOM 697 C LEU A 50 4.070 -8.461 6.107 1.00 0.00 C ATOM 698 O LEU A 50 4.849 -9.166 5.467 1.00 0.00 O ATOM 699 CB LEU A 50 4.880 -6.042 6.341 1.00 0.00 C ATOM 700 CG LEU A 50 5.100 -4.722 5.599 1.00 0.00 C ATOM 701 CD1 LEU A 50 5.849 -3.718 6.477 1.00 0.00 C ATOM 702 CD2 LEU A 50 5.809 -4.956 4.263 1.00 0.00 C ATOM 0 H LEU A 50 2.430 -5.661 6.484 1.00 0.00 H new ATOM 0 HA LEU A 50 3.996 -6.925 4.645 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.567 -5.815 7.360 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.836 -6.562 6.409 1.00 0.00 H new ATOM 0 HG LEU A 50 4.125 -4.289 5.375 1.00 0.00 H new ATOM 0 HD11 LEU A 50 5.992 -2.789 5.926 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.269 -3.520 7.378 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.820 -4.129 6.753 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.953 -4.002 3.756 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.778 -5.422 4.442 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.201 -5.611 3.638 1.00 0.00 H new ATOM 714 N ALA A 51 3.365 -8.877 7.149 1.00 0.00 N ATOM 715 CA ALA A 51 3.468 -10.245 7.625 1.00 0.00 C ATOM 716 C ALA A 51 2.828 -11.186 6.602 1.00 0.00 C ATOM 717 O ALA A 51 3.463 -12.134 6.142 1.00 0.00 O ATOM 718 CB ALA A 51 2.819 -10.356 9.006 1.00 0.00 C ATOM 0 H ALA A 51 2.720 -8.290 7.677 1.00 0.00 H new ATOM 0 HA ALA A 51 4.513 -10.536 7.732 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.896 -11.383 9.363 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.329 -9.690 9.702 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.768 -10.074 8.938 1.00 0.00 H new ATOM 724 N ALA A 52 1.577 -10.893 6.278 1.00 0.00 N ATOM 725 CA ALA A 52 0.843 -11.701 5.318 1.00 0.00 C ATOM 726 C ALA A 52 1.320 -11.364 3.904 1.00 0.00 C ATOM 727 O ALA A 52 0.902 -11.999 2.937 1.00 0.00 O ATOM 728 CB ALA A 52 -0.658 -11.469 5.498 1.00 0.00 C ATOM 0 H ALA A 52 1.053 -10.107 6.663 1.00 0.00 H new ATOM 0 HA ALA A 52 1.031 -12.762 5.485 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.209 -12.075 4.778 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.951 -11.751 6.509 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.885 -10.416 5.335 1.00 0.00 H new ATOM 734 N ALA A 53 2.189 -10.366 3.829 1.00 0.00 N ATOM 735 CA ALA A 53 2.727 -9.938 2.549 1.00 0.00 C ATOM 736 C ALA A 53 4.077 -10.619 2.314 1.00 0.00 C ATOM 737 O ALA A 53 4.818 -10.241 1.408 1.00 0.00 O ATOM 738 CB ALA A 53 2.832 -8.412 2.524 1.00 0.00 C ATOM 0 H ALA A 53 2.533 -9.842 4.633 1.00 0.00 H new ATOM 0 HA ALA A 53 2.063 -10.233 1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.236 -8.091 1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.843 -7.977 2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.493 -8.080 3.325 1.00 0.00 H new ATOM 744 N ASP A 54 4.356 -11.611 3.147 1.00 0.00 N ATOM 745 CA ASP A 54 5.604 -12.348 3.042 1.00 0.00 C ATOM 746 C ASP A 54 6.777 -11.368 3.115 1.00 0.00 C ATOM 747 O ASP A 54 7.827 -11.606 2.520 1.00 0.00 O ATOM 748 CB ASP A 54 5.693 -13.093 1.709 1.00 0.00 C ATOM 749 CG ASP A 54 6.299 -14.495 1.791 1.00 0.00 C ATOM 750 OD1 ASP A 54 7.450 -14.588 2.271 1.00 0.00 O ATOM 751 OD2 ASP A 54 5.599 -15.442 1.371 1.00 0.00 O ATOM 0 H ASP A 54 3.739 -11.922 3.898 1.00 0.00 H new ATOM 0 HA ASP A 54 5.641 -13.067 3.860 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.691 -13.171 1.286 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.287 -12.497 1.016 1.00 0.00 H new ATOM 756 N ASP A 55 6.560 -10.288 3.851 1.00 0.00 N ATOM 757 CA ASP A 55 7.586 -9.272 4.010 1.00 0.00 C ATOM 758 C ASP A 55 7.713 -8.474 2.711 1.00 0.00 C ATOM 759 O ASP A 55 8.720 -7.805 2.485 1.00 0.00 O ATOM 760 CB ASP A 55 8.946 -9.905 4.311 1.00 0.00 C ATOM 761 CG ASP A 55 8.919 -11.035 5.342 1.00 0.00 C ATOM 762 OD1 ASP A 55 7.797 -11.413 5.741 1.00 0.00 O ATOM 763 OD2 ASP A 55 10.022 -11.497 5.707 1.00 0.00 O ATOM 0 H ASP A 55 5.688 -10.094 4.344 1.00 0.00 H new ATOM 0 HA ASP A 55 7.297 -8.628 4.840 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.364 -10.291 3.381 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.622 -9.127 4.665 1.00 0.00 H new ATOM 768 N ASP A 56 6.677 -8.570 1.891 1.00 0.00 N ATOM 769 CA ASP A 56 6.660 -7.866 0.620 1.00 0.00 C ATOM 770 C ASP A 56 5.932 -6.531 0.792 1.00 0.00 C ATOM 771 O ASP A 56 5.004 -6.424 1.592 1.00 0.00 O ATOM 772 CB ASP A 56 5.920 -8.674 -0.448 1.00 0.00 C ATOM 773 CG ASP A 56 6.182 -8.233 -1.889 1.00 0.00 C ATOM 774 OD1 ASP A 56 6.032 -7.019 -2.148 1.00 0.00 O ATOM 775 OD2 ASP A 56 6.527 -9.119 -2.700 1.00 0.00 O ATOM 0 H ASP A 56 5.843 -9.125 2.082 1.00 0.00 H new ATOM 0 HA ASP A 56 7.692 -7.713 0.305 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.200 -9.723 -0.348 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.849 -8.610 -0.253 1.00 0.00 H new ATOM 780 N LEU A 57 6.381 -5.546 0.028 1.00 0.00 N ATOM 781 CA LEU A 57 5.784 -4.223 0.085 1.00 0.00 C ATOM 782 C LEU A 57 4.665 -4.127 -0.954 1.00 0.00 C ATOM 783 O LEU A 57 3.522 -3.823 -0.614 1.00 0.00 O ATOM 784 CB LEU A 57 6.857 -3.143 -0.066 1.00 0.00 C ATOM 785 CG LEU A 57 6.447 -1.727 0.340 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.319 -1.758 1.374 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.653 -0.926 0.833 1.00 0.00 C ATOM 0 H LEU A 57 7.152 -5.638 -0.634 1.00 0.00 H new ATOM 0 HA LEU A 57 5.329 -4.053 1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.723 -3.434 0.529 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.179 -3.122 -1.107 1.00 0.00 H new ATOM 0 HG LEU A 57 6.062 -1.217 -0.543 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.046 -0.738 1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.452 -2.265 0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.655 -2.293 2.263 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.333 0.077 1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.091 -1.424 1.698 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.395 -0.860 0.038 1.00 0.00 H new ATOM 799 N THR A 58 5.033 -4.392 -2.199 1.00 0.00 N ATOM 800 CA THR A 58 4.074 -4.339 -3.289 1.00 0.00 C ATOM 801 C THR A 58 2.798 -5.095 -2.915 1.00 0.00 C ATOM 802 O THR A 58 1.712 -4.758 -3.384 1.00 0.00 O ATOM 803 CB THR A 58 4.757 -4.884 -4.545 1.00 0.00 C ATOM 804 OG1 THR A 58 5.429 -3.754 -5.094 1.00 0.00 O ATOM 805 CG2 THR A 58 3.755 -5.284 -5.630 1.00 0.00 C ATOM 0 H THR A 58 5.982 -4.644 -2.477 1.00 0.00 H new ATOM 0 HA THR A 58 3.760 -3.315 -3.490 1.00 0.00 H new ATOM 0 HB THR A 58 5.368 -5.746 -4.279 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.900 -4.019 -5.911 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.292 -5.664 -6.499 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.092 -6.059 -5.245 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.166 -4.414 -5.920 1.00 0.00 H new ATOM 813 N VAL A 59 2.971 -6.104 -2.073 1.00 0.00 N ATOM 814 CA VAL A 59 1.847 -6.911 -1.630 1.00 0.00 C ATOM 815 C VAL A 59 1.191 -6.243 -0.420 1.00 0.00 C ATOM 816 O VAL A 59 -0.025 -6.060 -0.391 1.00 0.00 O ATOM 817 CB VAL A 59 2.310 -8.342 -1.346 1.00 0.00 C ATOM 818 CG1 VAL A 59 1.114 -9.275 -1.150 1.00 0.00 C ATOM 819 CG2 VAL A 59 3.228 -8.852 -2.459 1.00 0.00 C ATOM 0 H VAL A 59 3.873 -6.381 -1.686 1.00 0.00 H new ATOM 0 HA VAL A 59 1.092 -6.978 -2.413 1.00 0.00 H new ATOM 0 HB VAL A 59 2.883 -8.332 -0.419 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.470 -10.286 -0.950 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.516 -8.927 -0.308 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.503 -9.278 -2.053 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.543 -9.871 -2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.691 -8.840 -3.407 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.105 -8.209 -2.531 1.00 0.00 H new ATOM 829 N ALA A 60 2.026 -5.898 0.549 1.00 0.00 N ATOM 830 CA ALA A 60 1.542 -5.254 1.759 1.00 0.00 C ATOM 831 C ALA A 60 0.655 -4.066 1.380 1.00 0.00 C ATOM 832 O ALA A 60 -0.495 -3.984 1.810 1.00 0.00 O ATOM 833 CB ALA A 60 2.731 -4.840 2.627 1.00 0.00 C ATOM 0 H ALA A 60 3.034 -6.052 0.521 1.00 0.00 H new ATOM 0 HA ALA A 60 0.935 -5.944 2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.368 -4.357 3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.312 -5.723 2.893 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.361 -4.144 2.073 1.00 0.00 H new ATOM 839 N VAL A 61 1.223 -3.177 0.579 1.00 0.00 N ATOM 840 CA VAL A 61 0.498 -1.997 0.137 1.00 0.00 C ATOM 841 C VAL A 61 -0.919 -2.400 -0.277 1.00 0.00 C ATOM 842 O VAL A 61 -1.893 -1.774 0.137 1.00 0.00 O ATOM 843 CB VAL A 61 1.271 -1.296 -0.981 1.00 0.00 C ATOM 844 CG1 VAL A 61 1.473 -2.229 -2.177 1.00 0.00 C ATOM 845 CG2 VAL A 61 0.570 -0.004 -1.406 1.00 0.00 C ATOM 0 H VAL A 61 2.177 -3.250 0.224 1.00 0.00 H new ATOM 0 HA VAL A 61 0.407 -1.278 0.951 1.00 0.00 H new ATOM 0 HB VAL A 61 2.255 -1.031 -0.593 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.025 -1.706 -2.958 1.00 0.00 H new ATOM 0 HG12 VAL A 61 2.035 -3.108 -1.862 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.503 -2.539 -2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 61 1.140 0.475 -2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.432 -0.235 -1.766 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.502 0.671 -0.553 1.00 0.00 H new ATOM 855 N GLU A 62 -0.989 -3.444 -1.091 1.00 0.00 N ATOM 856 CA GLU A 62 -2.270 -3.938 -1.566 1.00 0.00 C ATOM 857 C GLU A 62 -3.183 -4.269 -0.384 1.00 0.00 C ATOM 858 O GLU A 62 -4.386 -4.017 -0.434 1.00 0.00 O ATOM 859 CB GLU A 62 -2.085 -5.155 -2.474 1.00 0.00 C ATOM 860 CG GLU A 62 -1.291 -4.788 -3.729 1.00 0.00 C ATOM 861 CD GLU A 62 -2.157 -4.003 -4.716 1.00 0.00 C ATOM 862 OE1 GLU A 62 -2.313 -2.784 -4.490 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.643 -4.640 -5.675 1.00 0.00 O ATOM 0 H GLU A 62 -0.179 -3.961 -1.433 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.744 -3.154 -2.157 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.566 -5.944 -1.929 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.059 -5.552 -2.759 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.420 -4.194 -3.452 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.920 -5.695 -4.207 1.00 0.00 H new ATOM 870 N ILE A 63 -2.576 -4.828 0.653 1.00 0.00 N ATOM 871 CA ILE A 63 -3.320 -5.196 1.846 1.00 0.00 C ATOM 872 C ILE A 63 -3.745 -3.928 2.588 1.00 0.00 C ATOM 873 O ILE A 63 -4.907 -3.786 2.966 1.00 0.00 O ATOM 874 CB ILE A 63 -2.508 -6.168 2.704 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.397 -7.536 2.028 1.00 0.00 C ATOM 876 CG2 ILE A 63 -3.091 -6.272 4.115 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.211 -8.328 2.584 1.00 0.00 C ATOM 0 H ILE A 63 -1.578 -5.035 0.692 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.232 -5.729 1.577 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.496 -5.774 2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.318 -8.098 2.182 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.280 -7.406 0.952 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.495 -6.969 4.704 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.075 -5.290 4.589 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.119 -6.631 4.059 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.155 -9.296 2.087 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.289 -7.775 2.406 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.344 -8.478 3.655 1.00 0.00 H new ATOM 889 N LEU A 64 -2.781 -3.038 2.773 1.00 0.00 N ATOM 890 CA LEU A 64 -3.042 -1.786 3.463 1.00 0.00 C ATOM 891 C LEU A 64 -4.201 -1.062 2.777 1.00 0.00 C ATOM 892 O LEU A 64 -5.105 -0.558 3.442 1.00 0.00 O ATOM 893 CB LEU A 64 -1.764 -0.950 3.557 1.00 0.00 C ATOM 894 CG LEU A 64 -0.734 -1.412 4.590 1.00 0.00 C ATOM 895 CD1 LEU A 64 -0.907 -0.661 5.911 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.792 -2.929 4.781 1.00 0.00 C ATOM 0 H LEU A 64 -1.819 -3.159 2.457 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.349 -1.975 4.492 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.287 -0.940 2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.043 0.079 3.786 1.00 0.00 H new ATOM 0 HG LEU A 64 0.260 -1.173 4.212 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.163 -1.009 6.627 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.776 0.408 5.742 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.906 -0.846 6.307 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.050 -3.231 5.520 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.786 -3.214 5.126 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.582 -3.423 3.833 1.00 0.00 H new ATOM 908 N MET A 65 -4.139 -1.033 1.453 1.00 0.00 N ATOM 909 CA MET A 65 -5.172 -0.379 0.669 1.00 0.00 C ATOM 910 C MET A 65 -6.556 -0.935 1.013 1.00 0.00 C ATOM 911 O MET A 65 -7.459 -0.182 1.374 1.00 0.00 O ATOM 912 CB MET A 65 -4.893 -0.589 -0.820 1.00 0.00 C ATOM 913 CG MET A 65 -3.931 0.475 -1.353 1.00 0.00 C ATOM 914 SD MET A 65 -4.776 1.538 -2.511 1.00 0.00 S ATOM 915 CE MET A 65 -3.376 2.235 -3.371 1.00 0.00 C ATOM 0 H MET A 65 -3.389 -1.452 0.904 1.00 0.00 H new ATOM 0 HA MET A 65 -5.160 0.686 0.903 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.468 -1.580 -0.978 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.829 -0.551 -1.378 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.535 1.066 -0.527 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.081 -0.003 -1.839 1.00 0.00 H new ATOM 0 HE1 MET A 65 -3.727 2.928 -4.136 1.00 0.00 H new ATOM 0 HE2 MET A 65 -2.742 2.768 -2.662 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.803 1.436 -3.841 1.00 0.00 H new