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= -2.99! C(o=-3!,f=-7!) USER MOD Single : A 34 GLN : amide:sc= -0.131 K(o=-0.13,f=-1.9!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -167:sc=-0.00303 (180deg=-0.178) 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 11.216 -0.549 9.487 1.00 0.00 N ATOM 378 CA GLU A 30 10.810 0.821 9.748 1.00 0.00 C ATOM 379 C GLU A 30 10.769 1.621 8.444 1.00 0.00 C ATOM 380 O GLU A 30 9.800 2.330 8.177 1.00 0.00 O ATOM 381 CB GLU A 30 11.740 1.483 10.768 1.00 0.00 C ATOM 382 CG GLU A 30 11.086 2.723 11.382 1.00 0.00 C ATOM 383 CD GLU A 30 11.972 3.957 11.201 1.00 0.00 C ATOM 384 OE1 GLU A 30 13.209 3.778 11.242 1.00 0.00 O ATOM 385 OE2 GLU A 30 11.393 5.051 11.026 1.00 0.00 O ATOM 0 HA GLU A 30 9.807 0.807 10.174 1.00 0.00 H new ATOM 0 HB2 GLU A 30 11.988 0.771 11.555 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.676 1.763 10.284 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.116 2.896 10.915 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.904 2.554 12.443 1.00 0.00 H new ATOM 392 N GLU A 31 11.832 1.478 7.666 1.00 0.00 N ATOM 393 CA GLU A 31 11.929 2.178 6.396 1.00 0.00 C ATOM 394 C GLU A 31 10.610 2.070 5.629 1.00 0.00 C ATOM 395 O GLU A 31 10.044 3.081 5.216 1.00 0.00 O ATOM 396 CB GLU A 31 13.094 1.642 5.563 1.00 0.00 C ATOM 397 CG GLU A 31 14.194 2.695 5.415 1.00 0.00 C ATOM 398 CD GLU A 31 14.076 3.427 4.076 1.00 0.00 C ATOM 399 OE1 GLU A 31 14.438 2.803 3.055 1.00 0.00 O ATOM 400 OE2 GLU A 31 13.626 4.593 4.104 1.00 0.00 O ATOM 0 H GLU A 31 12.633 0.888 7.890 1.00 0.00 H new ATOM 0 HA GLU A 31 12.124 3.231 6.597 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.502 0.749 6.035 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.735 1.346 4.578 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.128 3.413 6.233 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.171 2.218 5.488 1.00 0.00 H new ATOM 407 N GLN A 32 10.159 0.836 5.460 1.00 0.00 N ATOM 408 CA GLN A 32 8.918 0.583 4.750 1.00 0.00 C ATOM 409 C GLN A 32 7.735 1.175 5.519 1.00 0.00 C ATOM 410 O GLN A 32 6.942 1.930 4.960 1.00 0.00 O ATOM 411 CB GLN A 32 8.720 -0.915 4.507 1.00 0.00 C ATOM 412 CG GLN A 32 9.926 -1.518 3.785 1.00 0.00 C ATOM 413 CD GLN A 32 10.382 -0.618 2.634 1.00 0.00 C ATOM 414 OE1 GLN A 32 10.960 0.438 2.828 1.00 0.00 O ATOM 415 NE2 GLN A 32 10.089 -1.095 1.427 1.00 0.00 N ATOM 0 H GLN A 32 10.632 -0.000 5.803 1.00 0.00 H new ATOM 0 HA GLN A 32 8.974 1.071 3.777 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.570 -1.425 5.459 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.820 -1.075 3.914 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.745 -1.656 4.491 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.668 -2.505 3.400 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.603 -1.987 1.335 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.351 -0.569 0.593 1.00 0.00 H new ATOM 424 N ILE A 33 7.655 0.809 6.790 1.00 0.00 N ATOM 425 CA ILE A 33 6.583 1.294 7.643 1.00 0.00 C ATOM 426 C ILE A 33 6.323 2.771 7.337 1.00 0.00 C ATOM 427 O ILE A 33 5.173 3.205 7.288 1.00 0.00 O ATOM 428 CB ILE A 33 6.901 1.018 9.113 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.738 -0.468 9.440 1.00 0.00 C ATOM 430 CG2 ILE A 33 6.056 1.902 10.033 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.892 -0.967 10.313 1.00 0.00 C ATOM 0 H ILE A 33 8.315 0.182 7.250 1.00 0.00 H new ATOM 0 HA ILE A 33 5.658 0.756 7.435 1.00 0.00 H new ATOM 0 HB ILE A 33 7.946 1.275 9.290 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.791 -0.629 9.956 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.700 -1.045 8.516 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.302 1.685 11.073 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.264 2.951 9.822 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.999 1.700 9.861 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.752 -2.026 10.531 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.835 -0.827 9.785 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.912 -0.404 11.246 1.00 0.00 H new ATOM 443 N GLN A 34 7.410 3.501 7.138 1.00 0.00 N ATOM 444 CA GLN A 34 7.314 4.920 6.838 1.00 0.00 C ATOM 445 C GLN A 34 6.737 5.128 5.436 1.00 0.00 C ATOM 446 O GLN A 34 5.867 5.975 5.238 1.00 0.00 O ATOM 447 CB GLN A 34 8.675 5.604 6.979 1.00 0.00 C ATOM 448 CG GLN A 34 9.082 5.719 8.449 1.00 0.00 C ATOM 449 CD GLN A 34 8.475 6.969 9.089 1.00 0.00 C ATOM 450 OE1 GLN A 34 8.053 7.898 8.420 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.456 6.941 10.419 1.00 0.00 N ATOM 0 H GLN A 34 8.362 3.137 7.179 1.00 0.00 H new ATOM 0 HA GLN A 34 6.638 5.379 7.559 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.429 5.037 6.433 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.635 6.597 6.530 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.754 4.832 8.991 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.169 5.757 8.527 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.826 6.131 10.917 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.072 7.729 10.940 1.00 0.00 H new ATOM 460 N LYS A 35 7.246 4.342 4.499 1.00 0.00 N ATOM 461 CA LYS A 35 6.793 4.429 3.122 1.00 0.00 C ATOM 462 C LYS A 35 5.277 4.230 3.074 1.00 0.00 C ATOM 463 O LYS A 35 4.581 4.911 2.322 1.00 0.00 O ATOM 464 CB LYS A 35 7.569 3.450 2.239 1.00 0.00 C ATOM 465 CG LYS A 35 8.266 4.181 1.090 1.00 0.00 C ATOM 466 CD LYS A 35 8.586 3.221 -0.058 1.00 0.00 C ATOM 467 CE LYS A 35 7.496 3.266 -1.130 1.00 0.00 C ATOM 468 NZ LYS A 35 8.099 3.355 -2.479 1.00 0.00 N ATOM 0 H LYS A 35 7.968 3.642 4.667 1.00 0.00 H new ATOM 0 HA LYS A 35 6.998 5.420 2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.309 2.921 2.840 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.888 2.699 1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.628 4.987 0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.186 4.640 1.452 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.547 3.484 -0.500 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.680 2.206 0.328 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.873 2.374 -1.062 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.845 4.123 -0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.345 3.385 -3.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.674 4.219 -2.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.702 2.524 -2.645 1.00 0.00 H new ATOM 482 N LEU A 36 4.809 3.295 3.888 1.00 0.00 N ATOM 483 CA LEU A 36 3.388 2.998 3.948 1.00 0.00 C ATOM 484 C LEU A 36 2.696 4.021 4.851 1.00 0.00 C ATOM 485 O LEU A 36 1.698 4.626 4.460 1.00 0.00 O ATOM 486 CB LEU A 36 3.161 1.547 4.377 1.00 0.00 C ATOM 487 CG LEU A 36 3.787 0.477 3.480 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.466 -0.927 3.996 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.359 0.664 2.023 1.00 0.00 C ATOM 0 H LEU A 36 5.389 2.733 4.511 1.00 0.00 H new ATOM 0 HA LEU A 36 2.938 3.088 2.959 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.553 1.422 5.386 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.087 1.368 4.428 1.00 0.00 H new ATOM 0 HG LEU A 36 4.870 0.593 3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.923 -1.669 3.341 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.861 -1.043 5.005 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.386 -1.071 4.010 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.818 -0.109 1.407 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.274 0.590 1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.680 1.645 1.673 1.00 0.00 H new ATOM 501 N VAL A 37 3.252 4.184 6.043 1.00 0.00 N ATOM 502 CA VAL A 37 2.701 5.123 7.004 1.00 0.00 C ATOM 503 C VAL A 37 2.567 6.499 6.348 1.00 0.00 C ATOM 504 O VAL A 37 1.654 7.258 6.669 1.00 0.00 O ATOM 505 CB VAL A 37 3.563 5.145 8.268 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.240 6.366 9.131 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.398 3.850 9.066 1.00 0.00 C ATOM 0 H VAL A 37 4.079 3.681 6.365 1.00 0.00 H new ATOM 0 HA VAL A 37 1.703 4.811 7.312 1.00 0.00 H new ATOM 0 HB VAL A 37 4.606 5.219 7.961 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.867 6.357 10.023 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.432 7.275 8.561 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.191 6.337 9.425 1.00 0.00 H new ATOM 0 HG21 VAL A 37 4.021 3.891 9.959 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.354 3.732 9.357 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.701 3.003 8.451 1.00 0.00 H new ATOM 517 N ALA A 38 3.491 6.778 5.440 1.00 0.00 N ATOM 518 CA ALA A 38 3.488 8.049 4.736 1.00 0.00 C ATOM 519 C ALA A 38 2.373 8.044 3.689 1.00 0.00 C ATOM 520 O ALA A 38 1.879 9.101 3.298 1.00 0.00 O ATOM 521 CB ALA A 38 4.866 8.294 4.118 1.00 0.00 C ATOM 0 H ALA A 38 4.247 6.146 5.176 1.00 0.00 H new ATOM 0 HA ALA A 38 3.290 8.869 5.426 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.864 9.248 3.590 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.619 8.317 4.906 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.098 7.492 3.418 1.00 0.00 H new ATOM 527 N MET A 39 2.008 6.843 3.265 1.00 0.00 N ATOM 528 CA MET A 39 0.960 6.687 2.271 1.00 0.00 C ATOM 529 C MET A 39 -0.425 6.797 2.912 1.00 0.00 C ATOM 530 O MET A 39 -1.439 6.588 2.248 1.00 0.00 O ATOM 531 CB MET A 39 1.101 5.324 1.590 1.00 0.00 C ATOM 532 CG MET A 39 2.362 5.271 0.725 1.00 0.00 C ATOM 533 SD MET A 39 1.918 5.270 -1.003 1.00 0.00 S ATOM 534 CE MET A 39 1.739 3.515 -1.276 1.00 0.00 C ATOM 0 H MET A 39 2.419 5.969 3.592 1.00 0.00 H new ATOM 0 HA MET A 39 1.063 7.484 1.534 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.140 4.539 2.345 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.224 5.129 0.973 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.000 6.127 0.944 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.938 4.376 0.961 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.691 3.316 -2.347 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.594 2.991 -0.848 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.823 3.164 -0.800 1.00 0.00 H new ATOM 544 N GLY A 40 -0.423 7.126 4.195 1.00 0.00 N ATOM 545 CA GLY A 40 -1.666 7.266 4.934 1.00 0.00 C ATOM 546 C GLY A 40 -2.067 5.943 5.590 1.00 0.00 C ATOM 547 O GLY A 40 -3.250 5.687 5.807 1.00 0.00 O ATOM 0 H GLY A 40 0.420 7.300 4.742 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.554 8.035 5.698 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.457 7.597 4.262 1.00 0.00 H new ATOM 551 N PHE A 41 -1.058 5.137 5.887 1.00 0.00 N ATOM 552 CA PHE A 41 -1.290 3.847 6.514 1.00 0.00 C ATOM 553 C PHE A 41 -0.839 3.859 7.976 1.00 0.00 C ATOM 554 O PHE A 41 -0.169 4.793 8.415 1.00 0.00 O ATOM 555 CB PHE A 41 -0.457 2.820 5.744 1.00 0.00 C ATOM 556 CG PHE A 41 -0.911 2.609 4.299 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.228 2.419 4.020 1.00 0.00 C ATOM 558 CD2 PHE A 41 0.004 2.610 3.292 1.00 0.00 C ATOM 559 CE1 PHE A 41 -2.650 2.223 2.678 1.00 0.00 C ATOM 560 CE2 PHE A 41 -0.418 2.414 1.950 1.00 0.00 C ATOM 561 CZ PHE A 41 -1.735 2.225 1.671 1.00 0.00 C ATOM 0 H PHE A 41 -0.078 5.353 5.705 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.353 3.608 6.492 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.585 3.139 5.744 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.498 1.866 6.270 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.954 2.417 4.820 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.050 2.760 3.513 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.696 2.072 2.457 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.308 2.415 1.151 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.055 2.076 0.650 1.00 0.00 H new ATOM 571 N ASP A 42 -1.225 2.811 8.689 1.00 0.00 N ATOM 572 CA ASP A 42 -0.869 2.689 10.093 1.00 0.00 C ATOM 573 C ASP A 42 0.291 1.702 10.236 1.00 0.00 C ATOM 574 O ASP A 42 0.251 0.607 9.677 1.00 0.00 O ATOM 575 CB ASP A 42 -2.045 2.160 10.915 1.00 0.00 C ATOM 576 CG ASP A 42 -2.115 2.680 12.353 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.042 2.727 12.992 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.240 3.018 12.780 1.00 0.00 O ATOM 0 H ASP A 42 -1.781 2.039 8.321 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.590 3.678 10.458 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.972 2.421 10.405 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.991 1.072 10.940 1.00 0.00 H new ATOM 583 N ARG A 43 1.296 2.124 10.989 1.00 0.00 N ATOM 584 CA ARG A 43 2.465 1.291 11.213 1.00 0.00 C ATOM 585 C ARG A 43 2.044 -0.161 11.448 1.00 0.00 C ATOM 586 O ARG A 43 2.560 -1.073 10.804 1.00 0.00 O ATOM 587 CB ARG A 43 3.270 1.783 12.418 1.00 0.00 C ATOM 588 CG ARG A 43 4.471 0.873 12.683 1.00 0.00 C ATOM 589 CD ARG A 43 5.507 1.576 13.564 1.00 0.00 C ATOM 590 NE ARG A 43 5.647 0.858 14.850 1.00 0.00 N ATOM 591 CZ ARG A 43 6.706 0.974 15.663 1.00 0.00 C ATOM 592 NH1 ARG A 43 7.724 1.778 15.328 1.00 0.00 N ATOM 593 NH2 ARG A 43 6.747 0.284 16.811 1.00 0.00 N ATOM 0 H ARG A 43 1.325 3.032 11.452 1.00 0.00 H new ATOM 0 HA ARG A 43 3.091 1.352 10.323 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.614 2.802 12.239 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.630 1.813 13.300 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.137 -0.044 13.169 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.929 0.584 11.737 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.468 1.612 13.051 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.203 2.607 13.745 1.00 0.00 H new ATOM 0 HE ARG A 43 4.891 0.236 15.136 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.693 2.302 14.454 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.530 1.866 15.947 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.973 -0.329 17.066 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.553 0.372 17.430 1.00 0.00 H new ATOM 607 N THR A 44 1.111 -0.331 12.373 1.00 0.00 N ATOM 608 CA THR A 44 0.615 -1.657 12.701 1.00 0.00 C ATOM 609 C THR A 44 0.171 -2.389 11.433 1.00 0.00 C ATOM 610 O THR A 44 0.722 -3.434 11.091 1.00 0.00 O ATOM 611 CB THR A 44 -0.502 -1.501 13.735 1.00 0.00 C ATOM 612 OG1 THR A 44 0.182 -1.141 14.933 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.174 -2.832 14.076 1.00 0.00 C ATOM 0 H THR A 44 0.685 0.427 12.906 1.00 0.00 H new ATOM 0 HA THR A 44 1.399 -2.276 13.138 1.00 0.00 H new ATOM 0 HB THR A 44 -1.250 -0.803 13.359 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.468 -1.018 15.656 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.959 -2.665 14.814 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.610 -3.261 13.174 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.433 -3.520 14.484 1.00 0.00 H new ATOM 621 N GLN A 45 -0.821 -1.812 10.772 1.00 0.00 N ATOM 622 CA GLN A 45 -1.346 -2.397 9.549 1.00 0.00 C ATOM 623 C GLN A 45 -0.200 -2.766 8.604 1.00 0.00 C ATOM 624 O GLN A 45 -0.227 -3.822 7.974 1.00 0.00 O ATOM 625 CB GLN A 45 -2.334 -1.449 8.868 1.00 0.00 C ATOM 626 CG GLN A 45 -3.495 -1.102 9.803 1.00 0.00 C ATOM 627 CD GLN A 45 -4.841 -1.331 9.114 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.436 -0.432 8.542 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.288 -2.581 9.200 1.00 0.00 N ATOM 0 H GLN A 45 -1.276 -0.945 11.060 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.887 -3.308 9.807 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.819 -0.536 8.567 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.720 -1.911 7.959 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.435 -1.712 10.704 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.415 -0.061 10.117 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.740 -3.286 9.694 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.179 -2.835 8.772 1.00 0.00 H new ATOM 638 N VAL A 46 0.778 -1.876 8.535 1.00 0.00 N ATOM 639 CA VAL A 46 1.930 -2.095 7.677 1.00 0.00 C ATOM 640 C VAL A 46 2.650 -3.373 8.114 1.00 0.00 C ATOM 641 O VAL A 46 2.957 -4.230 7.287 1.00 0.00 O ATOM 642 CB VAL A 46 2.837 -0.863 7.694 1.00 0.00 C ATOM 643 CG1 VAL A 46 4.095 -1.096 6.854 1.00 0.00 C ATOM 644 CG2 VAL A 46 2.083 0.380 7.218 1.00 0.00 C ATOM 0 H VAL A 46 0.797 -1.001 9.059 1.00 0.00 H new ATOM 0 HA VAL A 46 1.615 -2.236 6.643 1.00 0.00 H new ATOM 0 HB VAL A 46 3.149 -0.692 8.724 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.722 -0.205 6.883 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.650 -1.943 7.257 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.810 -1.306 5.823 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.751 1.241 7.240 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.728 0.222 6.200 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.233 0.563 7.875 1.00 0.00 H new ATOM 654 N GLU A 47 2.898 -3.460 9.412 1.00 0.00 N ATOM 655 CA GLU A 47 3.575 -4.619 9.969 1.00 0.00 C ATOM 656 C GLU A 47 2.740 -5.881 9.743 1.00 0.00 C ATOM 657 O GLU A 47 3.257 -6.897 9.279 1.00 0.00 O ATOM 658 CB GLU A 47 3.874 -4.418 11.456 1.00 0.00 C ATOM 659 CG GLU A 47 4.950 -3.350 11.659 1.00 0.00 C ATOM 660 CD GLU A 47 5.643 -3.520 13.013 1.00 0.00 C ATOM 661 OE1 GLU A 47 5.831 -4.690 13.411 1.00 0.00 O ATOM 662 OE2 GLU A 47 5.968 -2.477 13.619 1.00 0.00 O ATOM 0 H GLU A 47 2.642 -2.747 10.095 1.00 0.00 H new ATOM 0 HA GLU A 47 4.528 -4.741 9.454 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.963 -4.125 11.978 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.204 -5.360 11.895 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.687 -3.415 10.859 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.500 -2.359 11.599 1.00 0.00 H new ATOM 669 N VAL A 48 1.463 -5.776 10.081 1.00 0.00 N ATOM 670 CA VAL A 48 0.552 -6.896 9.921 1.00 0.00 C ATOM 671 C VAL A 48 0.583 -7.369 8.466 1.00 0.00 C ATOM 672 O VAL A 48 0.989 -8.496 8.185 1.00 0.00 O ATOM 673 CB VAL A 48 -0.849 -6.502 10.391 1.00 0.00 C ATOM 674 CG1 VAL A 48 -1.871 -7.585 10.040 1.00 0.00 C ATOM 675 CG2 VAL A 48 -0.860 -6.205 11.892 1.00 0.00 C ATOM 0 H VAL A 48 1.038 -4.932 10.465 1.00 0.00 H new ATOM 0 HA VAL A 48 0.865 -7.735 10.543 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.134 -5.590 9.866 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.858 -7.279 10.386 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.893 -7.728 8.960 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.591 -8.520 10.524 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -1.868 -5.927 12.201 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.544 -7.092 12.441 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.176 -5.384 12.105 1.00 0.00 H new ATOM 685 N ALA A 49 0.149 -6.485 7.580 1.00 0.00 N ATOM 686 CA ALA A 49 0.122 -6.798 6.162 1.00 0.00 C ATOM 687 C ALA A 49 1.464 -7.408 5.753 1.00 0.00 C ATOM 688 O ALA A 49 1.520 -8.556 5.314 1.00 0.00 O ATOM 689 CB ALA A 49 -0.210 -5.534 5.366 1.00 0.00 C ATOM 0 H ALA A 49 -0.187 -5.552 7.817 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.654 -7.533 5.946 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.230 -5.769 4.302 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.185 -5.156 5.673 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.549 -4.775 5.556 1.00 0.00 H new ATOM 695 N LEU A 50 2.512 -6.613 5.911 1.00 0.00 N ATOM 696 CA LEU A 50 3.850 -7.061 5.564 1.00 0.00 C ATOM 697 C LEU A 50 4.013 -8.528 5.968 1.00 0.00 C ATOM 698 O LEU A 50 4.755 -9.272 5.329 1.00 0.00 O ATOM 699 CB LEU A 50 4.901 -6.133 6.177 1.00 0.00 C ATOM 700 CG LEU A 50 5.303 -4.923 5.331 1.00 0.00 C ATOM 701 CD1 LEU A 50 5.899 -3.818 6.204 1.00 0.00 C ATOM 702 CD2 LEU A 50 6.249 -5.334 4.201 1.00 0.00 C ATOM 0 H LEU A 50 2.462 -5.661 6.275 1.00 0.00 H new ATOM 0 HA LEU A 50 4.002 -7.009 4.486 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.525 -5.773 7.135 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.796 -6.719 6.386 1.00 0.00 H new ATOM 0 HG LEU A 50 4.404 -4.517 4.867 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.176 -2.970 5.578 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.162 -3.499 6.941 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.784 -4.196 6.716 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.519 -4.455 3.615 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.150 -5.779 4.624 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.753 -6.061 3.558 1.00 0.00 H new ATOM 714 N ALA A 51 3.308 -8.899 7.026 1.00 0.00 N ATOM 715 CA ALA A 51 3.366 -10.263 7.523 1.00 0.00 C ATOM 716 C ALA A 51 2.692 -11.197 6.516 1.00 0.00 C ATOM 717 O ALA A 51 3.301 -12.161 6.055 1.00 0.00 O ATOM 718 CB ALA A 51 2.715 -10.330 8.906 1.00 0.00 C ATOM 0 H ALA A 51 2.693 -8.279 7.553 1.00 0.00 H new ATOM 0 HA ALA A 51 4.401 -10.588 7.633 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.758 -11.353 9.279 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.248 -9.671 9.591 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.674 -10.014 8.834 1.00 0.00 H new ATOM 724 N ALA A 52 1.445 -10.878 6.203 1.00 0.00 N ATOM 725 CA ALA A 52 0.682 -11.676 5.259 1.00 0.00 C ATOM 726 C ALA A 52 1.170 -11.382 3.838 1.00 0.00 C ATOM 727 O ALA A 52 0.732 -12.021 2.883 1.00 0.00 O ATOM 728 CB ALA A 52 -0.810 -11.388 5.434 1.00 0.00 C ATOM 0 H ALA A 52 0.944 -10.077 6.587 1.00 0.00 H new ATOM 0 HA ALA A 52 0.832 -12.739 5.446 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.382 -11.987 4.725 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.113 -11.641 6.450 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.000 -10.330 5.251 1.00 0.00 H new ATOM 734 N ALA A 53 2.070 -10.415 3.745 1.00 0.00 N ATOM 735 CA ALA A 53 2.622 -10.028 2.457 1.00 0.00 C ATOM 736 C ALA A 53 3.921 -10.798 2.212 1.00 0.00 C ATOM 737 O ALA A 53 4.667 -10.484 1.286 1.00 0.00 O ATOM 738 CB ALA A 53 2.827 -8.512 2.423 1.00 0.00 C ATOM 0 H ALA A 53 2.431 -9.888 4.540 1.00 0.00 H new ATOM 0 HA ALA A 53 1.932 -10.281 1.652 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.241 -8.222 1.457 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.870 -8.012 2.572 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.516 -8.220 3.215 1.00 0.00 H new ATOM 744 N ASP A 54 4.153 -11.790 3.059 1.00 0.00 N ATOM 745 CA ASP A 54 5.349 -12.606 2.947 1.00 0.00 C ATOM 746 C ASP A 54 6.583 -11.703 2.980 1.00 0.00 C ATOM 747 O ASP A 54 7.626 -12.049 2.427 1.00 0.00 O ATOM 748 CB ASP A 54 5.366 -13.380 1.627 1.00 0.00 C ATOM 749 CG ASP A 54 6.387 -14.517 1.557 1.00 0.00 C ATOM 750 OD1 ASP A 54 7.117 -14.687 2.557 1.00 0.00 O ATOM 751 OD2 ASP A 54 6.415 -15.191 0.504 1.00 0.00 O ATOM 0 H ASP A 54 3.532 -12.047 3.826 1.00 0.00 H new ATOM 0 HA ASP A 54 5.355 -13.310 3.779 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.372 -13.793 1.453 1.00 0.00 H new ATOM 0 HB3 ASP A 54 5.567 -12.681 0.816 1.00 0.00 H new ATOM 756 N ASP A 55 6.424 -10.562 3.635 1.00 0.00 N ATOM 757 CA ASP A 55 7.513 -9.606 3.748 1.00 0.00 C ATOM 758 C ASP A 55 7.527 -8.707 2.509 1.00 0.00 C ATOM 759 O ASP A 55 8.236 -7.703 2.475 1.00 0.00 O ATOM 760 CB ASP A 55 8.865 -10.317 3.831 1.00 0.00 C ATOM 761 CG ASP A 55 8.872 -11.595 4.672 1.00 0.00 C ATOM 762 OD1 ASP A 55 8.186 -11.591 5.717 1.00 0.00 O ATOM 763 OD2 ASP A 55 9.563 -12.548 4.251 1.00 0.00 O ATOM 0 H ASP A 55 5.558 -10.278 4.093 1.00 0.00 H new ATOM 0 HA ASP A 55 7.356 -9.023 4.655 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.192 -10.563 2.821 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.598 -9.624 4.244 1.00 0.00 H new ATOM 768 N ASP A 56 6.736 -9.102 1.522 1.00 0.00 N ATOM 769 CA ASP A 56 6.648 -8.344 0.285 1.00 0.00 C ATOM 770 C ASP A 56 5.777 -7.107 0.510 1.00 0.00 C ATOM 771 O ASP A 56 4.580 -7.225 0.768 1.00 0.00 O ATOM 772 CB ASP A 56 6.008 -9.178 -0.827 1.00 0.00 C ATOM 773 CG ASP A 56 6.708 -9.091 -2.184 1.00 0.00 C ATOM 774 OD1 ASP A 56 7.944 -9.279 -2.199 1.00 0.00 O ATOM 775 OD2 ASP A 56 5.992 -8.839 -3.177 1.00 0.00 O ATOM 0 H ASP A 56 6.151 -9.937 1.554 1.00 0.00 H new ATOM 0 HA ASP A 56 7.659 -8.063 -0.011 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.987 -10.221 -0.512 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.972 -8.861 -0.948 1.00 0.00 H new ATOM 780 N LEU A 57 6.411 -5.949 0.404 1.00 0.00 N ATOM 781 CA LEU A 57 5.708 -4.691 0.592 1.00 0.00 C ATOM 782 C LEU A 57 4.682 -4.512 -0.529 1.00 0.00 C ATOM 783 O LEU A 57 3.523 -4.193 -0.270 1.00 0.00 O ATOM 784 CB LEU A 57 6.702 -3.534 0.706 1.00 0.00 C ATOM 785 CG LEU A 57 6.110 -2.177 1.092 1.00 0.00 C ATOM 786 CD1 LEU A 57 6.063 -2.012 2.612 1.00 0.00 C ATOM 787 CD2 LEU A 57 6.870 -1.034 0.415 1.00 0.00 C ATOM 0 H LEU A 57 7.404 -5.855 0.190 1.00 0.00 H new ATOM 0 HA LEU A 57 5.156 -4.700 1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.458 -3.802 1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.215 -3.426 -0.250 1.00 0.00 H new ATOM 0 HG LEU A 57 5.082 -2.138 0.732 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.638 -1.039 2.859 1.00 0.00 H new ATOM 0 HD12 LEU A 57 5.445 -2.799 3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 57 7.073 -2.080 3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 57 6.429 -0.081 0.706 1.00 0.00 H new ATOM 0 HD22 LEU A 57 7.915 -1.059 0.723 1.00 0.00 H new ATOM 0 HD23 LEU A 57 6.808 -1.147 -0.667 1.00 0.00 H new ATOM 799 N THR A 58 5.146 -4.726 -1.752 1.00 0.00 N ATOM 800 CA THR A 58 4.283 -4.593 -2.913 1.00 0.00 C ATOM 801 C THR A 58 2.942 -5.285 -2.664 1.00 0.00 C ATOM 802 O THR A 58 1.908 -4.842 -3.163 1.00 0.00 O ATOM 803 CB THR A 58 5.035 -5.144 -4.126 1.00 0.00 C ATOM 804 OG1 THR A 58 5.802 -4.037 -4.592 1.00 0.00 O ATOM 805 CG2 THR A 58 4.102 -5.469 -5.295 1.00 0.00 C ATOM 0 H THR A 58 6.108 -4.990 -1.964 1.00 0.00 H new ATOM 0 HA THR A 58 4.042 -3.548 -3.108 1.00 0.00 H new ATOM 0 HB THR A 58 5.582 -6.042 -3.837 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.323 -4.307 -5.377 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.686 -5.856 -6.130 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.374 -6.218 -4.982 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.580 -4.564 -5.606 1.00 0.00 H new ATOM 813 N VAL A 59 3.001 -6.360 -1.891 1.00 0.00 N ATOM 814 CA VAL A 59 1.804 -7.118 -1.569 1.00 0.00 C ATOM 815 C VAL A 59 1.130 -6.501 -0.342 1.00 0.00 C ATOM 816 O VAL A 59 -0.081 -6.623 -0.168 1.00 0.00 O ATOM 817 CB VAL A 59 2.155 -8.595 -1.380 1.00 0.00 C ATOM 818 CG1 VAL A 59 0.892 -9.441 -1.208 1.00 0.00 C ATOM 819 CG2 VAL A 59 3.006 -9.110 -2.543 1.00 0.00 C ATOM 0 H VAL A 59 3.860 -6.724 -1.478 1.00 0.00 H new ATOM 0 HA VAL A 59 1.089 -7.071 -2.390 1.00 0.00 H new ATOM 0 HB VAL A 59 2.745 -8.685 -0.468 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.170 -10.487 -1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.341 -9.098 -0.332 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.264 -9.342 -2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.241 -10.162 -2.384 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.453 -8.999 -3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.931 -8.536 -2.599 1.00 0.00 H new ATOM 829 N ALA A 60 1.945 -5.852 0.477 1.00 0.00 N ATOM 830 CA ALA A 60 1.443 -5.217 1.683 1.00 0.00 C ATOM 831 C ALA A 60 0.625 -3.981 1.301 1.00 0.00 C ATOM 832 O ALA A 60 -0.517 -3.831 1.730 1.00 0.00 O ATOM 833 CB ALA A 60 2.614 -4.878 2.608 1.00 0.00 C ATOM 0 H ALA A 60 2.949 -5.752 0.329 1.00 0.00 H new ATOM 0 HA ALA A 60 0.784 -5.894 2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.237 -4.401 3.513 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.144 -5.792 2.874 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.296 -4.198 2.097 1.00 0.00 H new ATOM 839 N VAL A 61 1.244 -3.127 0.498 1.00 0.00 N ATOM 840 CA VAL A 61 0.588 -1.909 0.053 1.00 0.00 C ATOM 841 C VAL A 61 -0.840 -2.237 -0.390 1.00 0.00 C ATOM 842 O VAL A 61 -1.774 -1.499 -0.080 1.00 0.00 O ATOM 843 CB VAL A 61 1.416 -1.241 -1.046 1.00 0.00 C ATOM 844 CG1 VAL A 61 1.726 -2.225 -2.175 1.00 0.00 C ATOM 845 CG2 VAL A 61 0.710 0.006 -1.583 1.00 0.00 C ATOM 0 H VAL A 61 2.192 -3.255 0.144 1.00 0.00 H new ATOM 0 HA VAL A 61 0.518 -1.192 0.871 1.00 0.00 H new ATOM 0 HB VAL A 61 2.363 -0.927 -0.607 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.316 -1.724 -2.943 1.00 0.00 H new ATOM 0 HG12 VAL A 61 2.290 -3.069 -1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.794 -2.585 -2.610 1.00 0.00 H new ATOM 0 HG21 VAL A 61 1.320 0.462 -2.363 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.259 -0.274 -1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.565 0.720 -0.772 1.00 0.00 H new ATOM 855 N GLU A 62 -0.964 -3.343 -1.108 1.00 0.00 N ATOM 856 CA GLU A 62 -2.261 -3.777 -1.596 1.00 0.00 C ATOM 857 C GLU A 62 -3.211 -4.033 -0.424 1.00 0.00 C ATOM 858 O GLU A 62 -4.363 -3.602 -0.448 1.00 0.00 O ATOM 859 CB GLU A 62 -2.128 -5.022 -2.476 1.00 0.00 C ATOM 860 CG GLU A 62 -1.436 -4.686 -3.799 1.00 0.00 C ATOM 861 CD GLU A 62 -2.253 -3.674 -4.604 1.00 0.00 C ATOM 862 OE1 GLU A 62 -2.113 -2.468 -4.308 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.999 -4.129 -5.497 1.00 0.00 O ATOM 0 H GLU A 62 -0.187 -3.952 -1.364 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.680 -2.981 -2.211 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.559 -5.786 -1.947 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.115 -5.440 -2.673 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.443 -4.282 -3.602 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.300 -5.596 -4.384 1.00 0.00 H new ATOM 870 N ILE A 63 -2.693 -4.734 0.574 1.00 0.00 N ATOM 871 CA ILE A 63 -3.481 -5.053 1.752 1.00 0.00 C ATOM 872 C ILE A 63 -3.846 -3.759 2.481 1.00 0.00 C ATOM 873 O ILE A 63 -5.011 -3.534 2.807 1.00 0.00 O ATOM 874 CB ILE A 63 -2.744 -6.066 2.631 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.715 -7.446 1.970 1.00 0.00 C ATOM 876 CG2 ILE A 63 -3.349 -6.116 4.035 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.488 -8.242 2.416 1.00 0.00 C ATOM 0 H ILE A 63 -1.737 -5.090 0.591 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.416 -5.534 1.466 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.710 -5.738 2.738 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.621 -7.995 2.226 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.706 -7.334 0.886 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.807 -6.844 4.639 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.275 -5.132 4.498 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.397 -6.408 3.969 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.492 -9.218 1.932 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.583 -7.702 2.137 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.513 -8.374 3.498 1.00 0.00 H new ATOM 889 N LEU A 64 -2.830 -2.942 2.716 1.00 0.00 N ATOM 890 CA LEU A 64 -3.030 -1.675 3.400 1.00 0.00 C ATOM 891 C LEU A 64 -4.170 -0.910 2.725 1.00 0.00 C ATOM 892 O LEU A 64 -5.022 -0.335 3.401 1.00 0.00 O ATOM 893 CB LEU A 64 -1.719 -0.890 3.469 1.00 0.00 C ATOM 894 CG LEU A 64 -0.707 -1.364 4.514 1.00 0.00 C ATOM 895 CD1 LEU A 64 -0.870 -0.591 5.824 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.805 -2.877 4.726 1.00 0.00 C ATOM 0 H LEU A 64 -1.865 -3.132 2.445 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.328 -1.844 4.435 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.244 -0.928 2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.955 0.155 3.669 1.00 0.00 H new ATOM 0 HG LEU A 64 0.295 -1.155 4.139 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.139 -0.947 6.550 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.712 0.472 5.641 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.875 -0.746 6.215 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.075 -3.188 5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.807 -3.132 5.070 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.602 -3.390 3.786 1.00 0.00 H new ATOM 908 N MET A 65 -4.150 -0.929 1.400 1.00 0.00 N ATOM 909 CA MET A 65 -5.171 -0.244 0.626 1.00 0.00 C ATOM 910 C MET A 65 -6.543 -0.887 0.839 1.00 0.00 C ATOM 911 O MET A 65 -7.570 -0.217 0.736 1.00 0.00 O ATOM 912 CB MET A 65 -4.807 -0.296 -0.859 1.00 0.00 C ATOM 913 CG MET A 65 -3.761 0.766 -1.204 1.00 0.00 C ATOM 914 SD MET A 65 -4.244 1.640 -2.684 1.00 0.00 S ATOM 915 CE MET A 65 -4.003 3.323 -2.144 1.00 0.00 C ATOM 0 H MET A 65 -3.443 -1.408 0.843 1.00 0.00 H new ATOM 0 HA MET A 65 -5.220 0.792 0.960 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.423 -1.285 -1.109 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.701 -0.140 -1.462 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.655 1.467 -0.376 1.00 0.00 H new ATOM 0 HG3 MET A 65 -2.788 0.296 -1.350 1.00 0.00 H new ATOM 0 HE1 MET A 65 -4.261 4.005 -2.954 1.00 0.00 H new ATOM 0 HE2 MET A 65 -4.641 3.524 -1.283 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.960 3.470 -1.864 1.00 0.00 H new