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= -0.24 K(o=-0.24,f=-1.4) USER MOD Single : A 34 GLN : amide:sc= -0.129 K(o=-0.13,f=-2!) 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 11.392 -0.831 9.156 1.00 0.00 N ATOM 378 CA GLU A 30 10.959 0.535 9.397 1.00 0.00 C ATOM 379 C GLU A 30 10.761 1.271 8.070 1.00 0.00 C ATOM 380 O GLU A 30 9.724 1.895 7.852 1.00 0.00 O ATOM 381 CB GLU A 30 11.955 1.276 10.291 1.00 0.00 C ATOM 382 CG GLU A 30 11.278 2.438 11.021 1.00 0.00 C ATOM 383 CD GLU A 30 12.046 3.744 10.804 1.00 0.00 C ATOM 384 OE1 GLU A 30 12.492 3.956 9.655 1.00 0.00 O ATOM 385 OE2 GLU A 30 12.170 4.500 11.791 1.00 0.00 O ATOM 0 HA GLU A 30 10.003 0.506 9.920 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.381 0.584 11.018 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.781 1.653 9.687 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.255 2.550 10.663 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.221 2.218 12.087 1.00 0.00 H new ATOM 392 N GLU A 31 11.771 1.172 7.219 1.00 0.00 N ATOM 393 CA GLU A 31 11.720 1.821 5.920 1.00 0.00 C ATOM 394 C GLU A 31 10.352 1.603 5.271 1.00 0.00 C ATOM 395 O GLU A 31 9.784 2.525 4.687 1.00 0.00 O ATOM 396 CB GLU A 31 12.844 1.317 5.012 1.00 0.00 C ATOM 397 CG GLU A 31 13.868 2.422 4.742 1.00 0.00 C ATOM 398 CD GLU A 31 14.873 2.530 5.890 1.00 0.00 C ATOM 399 OE1 GLU A 31 14.407 2.696 7.039 1.00 0.00 O ATOM 400 OE2 GLU A 31 16.084 2.445 5.594 1.00 0.00 O ATOM 0 H GLU A 31 12.629 0.652 7.403 1.00 0.00 H new ATOM 0 HA GLU A 31 11.865 2.892 6.064 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.338 0.464 5.478 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.425 0.966 4.069 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.395 2.215 3.811 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.355 3.375 4.612 1.00 0.00 H new ATOM 407 N GLN A 32 9.862 0.378 5.394 1.00 0.00 N ATOM 408 CA GLN A 32 8.571 0.027 4.827 1.00 0.00 C ATOM 409 C GLN A 32 7.448 0.734 5.588 1.00 0.00 C ATOM 410 O GLN A 32 6.694 1.514 5.007 1.00 0.00 O ATOM 411 CB GLN A 32 8.365 -1.489 4.828 1.00 0.00 C ATOM 412 CG GLN A 32 9.550 -2.203 4.174 1.00 0.00 C ATOM 413 CD GLN A 32 9.505 -3.707 4.454 1.00 0.00 C ATOM 414 OE1 GLN A 32 9.306 -4.151 5.573 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.701 -4.463 3.377 1.00 0.00 N ATOM 0 H GLN A 32 10.336 -0.384 5.878 1.00 0.00 H new ATOM 0 HA GLN A 32 8.548 0.362 3.790 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.243 -1.842 5.852 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.447 -1.735 4.294 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.536 -2.029 3.098 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.484 -1.787 4.552 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.862 -4.026 2.470 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.690 -5.480 3.459 1.00 0.00 H new ATOM 424 N ILE A 33 7.371 0.436 6.877 1.00 0.00 N ATOM 425 CA ILE A 33 6.352 1.032 7.724 1.00 0.00 C ATOM 426 C ILE A 33 6.184 2.507 7.351 1.00 0.00 C ATOM 427 O ILE A 33 5.067 3.020 7.320 1.00 0.00 O ATOM 428 CB ILE A 33 6.681 0.805 9.200 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.504 -0.667 9.581 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.856 1.732 10.095 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.756 -1.208 10.274 1.00 0.00 C ATOM 0 H ILE A 33 7.998 -0.211 7.355 1.00 0.00 H new ATOM 0 HA ILE A 33 5.389 0.549 7.559 1.00 0.00 H new ATOM 0 HB ILE A 33 7.730 1.055 9.358 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.643 -0.775 10.241 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.296 -1.255 8.687 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.109 1.550 11.139 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.075 2.770 9.844 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.795 1.538 9.940 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.604 -2.256 10.534 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.610 -1.121 9.602 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.947 -0.633 11.180 1.00 0.00 H new ATOM 443 N GLN A 34 7.312 3.147 7.078 1.00 0.00 N ATOM 444 CA GLN A 34 7.305 4.552 6.708 1.00 0.00 C ATOM 445 C GLN A 34 6.802 4.721 5.273 1.00 0.00 C ATOM 446 O GLN A 34 5.930 5.549 5.011 1.00 0.00 O ATOM 447 CB GLN A 34 8.693 5.171 6.879 1.00 0.00 C ATOM 448 CG GLN A 34 9.272 4.848 8.259 1.00 0.00 C ATOM 449 CD GLN A 34 8.790 5.855 9.305 1.00 0.00 C ATOM 450 OE1 GLN A 34 8.276 6.917 8.992 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.983 5.464 10.561 1.00 0.00 N ATOM 0 H GLN A 34 8.237 2.718 7.106 1.00 0.00 H new ATOM 0 HA GLN A 34 6.623 5.080 7.375 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.361 4.795 6.104 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.631 6.252 6.750 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.976 3.841 8.555 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.361 4.860 8.212 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.419 4.562 10.753 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.695 6.066 11.332 1.00 0.00 H new ATOM 460 N LYS A 35 7.372 3.923 4.382 1.00 0.00 N ATOM 461 CA LYS A 35 6.993 3.974 2.981 1.00 0.00 C ATOM 462 C LYS A 35 5.478 3.792 2.860 1.00 0.00 C ATOM 463 O LYS A 35 4.870 4.246 1.892 1.00 0.00 O ATOM 464 CB LYS A 35 7.801 2.959 2.170 1.00 0.00 C ATOM 465 CG LYS A 35 8.848 3.660 1.301 1.00 0.00 C ATOM 466 CD LYS A 35 9.880 2.662 0.775 1.00 0.00 C ATOM 467 CE LYS A 35 9.621 2.329 -0.696 1.00 0.00 C ATOM 468 NZ LYS A 35 10.720 2.842 -1.545 1.00 0.00 N ATOM 0 H LYS A 35 8.094 3.237 4.604 1.00 0.00 H new ATOM 0 HA LYS A 35 7.232 4.949 2.557 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.293 2.258 2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.130 2.376 1.539 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.358 4.157 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.349 4.434 1.882 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.882 3.077 0.887 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.845 1.749 1.370 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.531 1.250 -0.820 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.674 2.766 -1.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.528 2.608 -2.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.787 3.874 -1.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.617 2.405 -1.253 1.00 0.00 H new ATOM 482 N LEU A 36 4.913 3.127 3.857 1.00 0.00 N ATOM 483 CA LEU A 36 3.481 2.880 3.874 1.00 0.00 C ATOM 484 C LEU A 36 2.794 3.948 4.727 1.00 0.00 C ATOM 485 O LEU A 36 1.845 4.590 4.278 1.00 0.00 O ATOM 486 CB LEU A 36 3.191 1.449 4.330 1.00 0.00 C ATOM 487 CG LEU A 36 3.724 0.336 3.426 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.347 -1.043 3.973 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.254 0.528 1.983 1.00 0.00 C ATOM 0 H LEU A 36 5.420 2.752 4.658 1.00 0.00 H new ATOM 0 HA LEU A 36 3.068 2.960 2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.612 1.314 5.326 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.111 1.330 4.422 1.00 0.00 H new ATOM 0 HG LEU A 36 4.812 0.394 3.420 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.738 -1.816 3.312 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.772 -1.168 4.969 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.262 -1.128 4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.647 -0.277 1.362 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.165 0.513 1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.615 1.485 1.607 1.00 0.00 H new ATOM 501 N VAL A 37 3.300 4.107 5.941 1.00 0.00 N ATOM 502 CA VAL A 37 2.746 5.087 6.860 1.00 0.00 C ATOM 503 C VAL A 37 2.702 6.454 6.176 1.00 0.00 C ATOM 504 O VAL A 37 1.765 7.224 6.380 1.00 0.00 O ATOM 505 CB VAL A 37 3.551 5.096 8.162 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.271 6.365 8.970 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.264 3.843 8.992 1.00 0.00 C ATOM 0 H VAL A 37 4.088 3.574 6.310 1.00 0.00 H new ATOM 0 HA VAL A 37 1.722 4.824 7.127 1.00 0.00 H new ATOM 0 HB VAL A 37 4.610 5.091 7.902 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.855 6.347 9.890 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.548 7.240 8.382 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.210 6.414 9.215 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.848 3.874 9.912 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.203 3.804 9.238 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.536 2.957 8.419 1.00 0.00 H new ATOM 517 N ALA A 38 3.726 6.714 5.377 1.00 0.00 N ATOM 518 CA ALA A 38 3.816 7.975 4.661 1.00 0.00 C ATOM 519 C ALA A 38 2.639 8.090 3.690 1.00 0.00 C ATOM 520 O ALA A 38 2.151 9.189 3.428 1.00 0.00 O ATOM 521 CB ALA A 38 5.168 8.064 3.950 1.00 0.00 C ATOM 0 H ALA A 38 4.501 6.072 5.209 1.00 0.00 H new ATOM 0 HA ALA A 38 3.756 8.814 5.354 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.235 9.010 3.413 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.970 8.007 4.686 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.263 7.239 3.244 1.00 0.00 H new ATOM 527 N MET A 39 2.216 6.941 3.183 1.00 0.00 N ATOM 528 CA MET A 39 1.106 6.899 2.248 1.00 0.00 C ATOM 529 C MET A 39 -0.220 7.184 2.957 1.00 0.00 C ATOM 530 O MET A 39 -1.223 7.480 2.310 1.00 0.00 O ATOM 531 CB MET A 39 1.046 5.520 1.587 1.00 0.00 C ATOM 532 CG MET A 39 2.366 5.189 0.888 1.00 0.00 C ATOM 533 SD MET A 39 2.113 5.087 -0.876 1.00 0.00 S ATOM 534 CE MET A 39 3.018 3.589 -1.232 1.00 0.00 C ATOM 0 H MET A 39 2.623 6.032 3.403 1.00 0.00 H new ATOM 0 HA MET A 39 1.264 7.667 1.491 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.828 4.762 2.339 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.231 5.495 0.864 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.109 5.954 1.114 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.759 4.244 1.263 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.963 3.376 -2.300 1.00 0.00 H new ATOM 0 HE2 MET A 39 4.061 3.716 -0.941 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.583 2.760 -0.673 1.00 0.00 H new ATOM 544 N GLY A 40 -0.181 7.086 4.277 1.00 0.00 N ATOM 545 CA GLY A 40 -1.366 7.329 5.082 1.00 0.00 C ATOM 546 C GLY A 40 -1.864 6.035 5.729 1.00 0.00 C ATOM 547 O GLY A 40 -3.063 5.870 5.952 1.00 0.00 O ATOM 0 H GLY A 40 0.653 6.841 4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.140 8.063 5.855 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.153 7.754 4.459 1.00 0.00 H new ATOM 551 N PHE A 41 -0.919 5.152 6.014 1.00 0.00 N ATOM 552 CA PHE A 41 -1.247 3.878 6.632 1.00 0.00 C ATOM 553 C PHE A 41 -0.777 3.838 8.087 1.00 0.00 C ATOM 554 O PHE A 41 0.035 4.663 8.504 1.00 0.00 O ATOM 555 CB PHE A 41 -0.512 2.795 5.841 1.00 0.00 C ATOM 556 CG PHE A 41 -1.073 2.560 4.437 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.414 2.427 4.254 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.231 2.486 3.371 1.00 0.00 C ATOM 559 CE1 PHE A 41 -2.935 2.210 2.951 1.00 0.00 C ATOM 560 CE2 PHE A 41 -0.751 2.269 2.068 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.092 2.135 1.885 1.00 0.00 C ATOM 0 H PHE A 41 0.074 5.293 5.829 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.326 3.727 6.623 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.540 3.070 5.759 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.555 1.860 6.399 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.083 2.486 5.100 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.834 2.592 3.516 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.000 2.104 2.806 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.082 2.210 1.222 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.488 1.969 0.894 1.00 0.00 H new ATOM 571 N ASP A 42 -1.307 2.870 8.820 1.00 0.00 N ATOM 572 CA ASP A 42 -0.951 2.711 10.220 1.00 0.00 C ATOM 573 C ASP A 42 0.198 1.708 10.340 1.00 0.00 C ATOM 574 O ASP A 42 0.214 0.691 9.648 1.00 0.00 O ATOM 575 CB ASP A 42 -2.133 2.174 11.031 1.00 0.00 C ATOM 576 CG ASP A 42 -2.797 3.193 11.958 1.00 0.00 C ATOM 577 OD1 ASP A 42 -3.188 4.261 11.440 1.00 0.00 O ATOM 578 OD2 ASP A 42 -2.899 2.881 13.164 1.00 0.00 O ATOM 0 H ASP A 42 -1.980 2.188 8.471 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.661 3.688 10.607 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.884 1.790 10.340 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.790 1.330 11.630 1.00 0.00 H new ATOM 583 N ARG A 43 1.133 2.031 11.222 1.00 0.00 N ATOM 584 CA ARG A 43 2.284 1.171 11.440 1.00 0.00 C ATOM 585 C ARG A 43 1.838 -0.284 11.597 1.00 0.00 C ATOM 586 O ARG A 43 2.451 -1.189 11.032 1.00 0.00 O ATOM 587 CB ARG A 43 3.059 1.597 12.689 1.00 0.00 C ATOM 588 CG ARG A 43 4.282 0.703 12.905 1.00 0.00 C ATOM 589 CD ARG A 43 5.337 1.414 13.757 1.00 0.00 C ATOM 590 NE ARG A 43 5.992 0.445 14.664 1.00 0.00 N ATOM 591 CZ ARG A 43 5.446 -0.006 15.801 1.00 0.00 C ATOM 592 NH1 ARG A 43 4.234 0.421 16.178 1.00 0.00 N ATOM 593 NH2 ARG A 43 6.114 -0.884 16.562 1.00 0.00 N ATOM 0 H ARG A 43 1.117 2.876 11.794 1.00 0.00 H new ATOM 0 HA ARG A 43 2.936 1.262 10.571 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.376 2.635 12.589 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.407 1.545 13.561 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.978 -0.223 13.393 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.712 0.429 11.941 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.081 1.882 13.113 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.871 2.210 14.337 1.00 0.00 H new ATOM 0 HE ARG A 43 6.917 0.099 14.407 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.726 1.090 15.599 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.819 0.077 17.044 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.038 -1.208 16.275 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.699 -1.228 17.428 1.00 0.00 H new ATOM 607 N THR A 44 0.774 -0.464 12.365 1.00 0.00 N ATOM 608 CA THR A 44 0.238 -1.794 12.603 1.00 0.00 C ATOM 609 C THR A 44 -0.196 -2.437 11.284 1.00 0.00 C ATOM 610 O THR A 44 0.330 -3.478 10.894 1.00 0.00 O ATOM 611 CB THR A 44 -0.896 -1.672 13.622 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.227 -1.451 14.861 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.640 -2.992 13.831 1.00 0.00 C ATOM 0 H THR A 44 0.268 0.289 12.831 1.00 0.00 H new ATOM 0 HA THR A 44 0.996 -2.458 13.018 1.00 0.00 H new ATOM 0 HB THR A 44 -1.599 -0.907 13.292 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.889 -1.359 15.578 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.434 -2.850 14.564 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.072 -3.320 12.886 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.944 -3.749 14.193 1.00 0.00 H new ATOM 621 N GLN A 45 -1.152 -1.790 10.634 1.00 0.00 N ATOM 622 CA GLN A 45 -1.663 -2.286 9.367 1.00 0.00 C ATOM 623 C GLN A 45 -0.508 -2.719 8.462 1.00 0.00 C ATOM 624 O GLN A 45 -0.579 -3.764 7.818 1.00 0.00 O ATOM 625 CB GLN A 45 -2.535 -1.234 8.679 1.00 0.00 C ATOM 626 CG GLN A 45 -3.797 -0.948 9.495 1.00 0.00 C ATOM 627 CD GLN A 45 -5.056 -1.154 8.650 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.571 -2.252 8.515 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.520 -0.041 8.090 1.00 0.00 N ATOM 0 H GLN A 45 -1.586 -0.927 10.961 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.289 -3.156 9.565 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.966 -0.314 8.549 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.812 -1.581 7.684 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.828 -1.604 10.365 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.769 0.076 9.868 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -5.040 0.846 8.244 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.356 -0.074 7.506 1.00 0.00 H new ATOM 638 N VAL A 46 0.528 -1.893 8.442 1.00 0.00 N ATOM 639 CA VAL A 46 1.696 -2.178 7.626 1.00 0.00 C ATOM 640 C VAL A 46 2.324 -3.495 8.085 1.00 0.00 C ATOM 641 O VAL A 46 2.495 -4.416 7.288 1.00 0.00 O ATOM 642 CB VAL A 46 2.671 -1.000 7.680 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.907 -1.272 6.820 1.00 0.00 C ATOM 644 CG2 VAL A 46 1.984 0.300 7.256 1.00 0.00 C ATOM 0 H VAL A 46 0.583 -1.027 8.978 1.00 0.00 H new ATOM 0 HA VAL A 46 1.412 -2.300 6.581 1.00 0.00 H new ATOM 0 HB VAL A 46 3.000 -0.884 8.713 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.584 -0.419 6.876 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.416 -2.164 7.186 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.603 -1.427 5.785 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.699 1.121 7.303 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.613 0.200 6.236 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.150 0.506 7.926 1.00 0.00 H new ATOM 654 N GLU A 47 2.651 -3.543 9.368 1.00 0.00 N ATOM 655 CA GLU A 47 3.257 -4.732 9.943 1.00 0.00 C ATOM 656 C GLU A 47 2.376 -5.956 9.681 1.00 0.00 C ATOM 657 O GLU A 47 2.827 -6.934 9.087 1.00 0.00 O ATOM 658 CB GLU A 47 3.511 -4.550 11.440 1.00 0.00 C ATOM 659 CG GLU A 47 4.628 -3.534 11.687 1.00 0.00 C ATOM 660 CD GLU A 47 5.338 -3.812 13.014 1.00 0.00 C ATOM 661 OE1 GLU A 47 4.691 -3.591 14.061 1.00 0.00 O ATOM 662 OE2 GLU A 47 6.511 -4.239 12.951 1.00 0.00 O ATOM 0 H GLU A 47 2.508 -2.777 10.026 1.00 0.00 H new ATOM 0 HA GLU A 47 4.222 -4.893 9.462 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.596 -4.216 11.930 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.780 -5.507 11.886 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.348 -3.574 10.870 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.212 -2.526 11.697 1.00 0.00 H new ATOM 669 N VAL A 48 1.136 -5.861 10.137 1.00 0.00 N ATOM 670 CA VAL A 48 0.188 -6.947 9.960 1.00 0.00 C ATOM 671 C VAL A 48 0.245 -7.438 8.512 1.00 0.00 C ATOM 672 O VAL A 48 0.379 -8.635 8.263 1.00 0.00 O ATOM 673 CB VAL A 48 -1.212 -6.496 10.383 1.00 0.00 C ATOM 674 CG1 VAL A 48 -2.258 -7.557 10.038 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.250 -6.152 11.873 1.00 0.00 C ATOM 0 H VAL A 48 0.766 -5.048 10.629 1.00 0.00 H new ATOM 0 HA VAL A 48 0.450 -7.789 10.600 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.456 -5.592 9.824 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.244 -7.211 10.349 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.258 -7.732 8.962 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.019 -8.486 10.556 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.256 -5.835 12.148 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.975 -7.031 12.456 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.546 -5.345 12.078 1.00 0.00 H new ATOM 685 N ALA A 49 0.142 -6.487 7.594 1.00 0.00 N ATOM 686 CA ALA A 49 0.180 -6.807 6.178 1.00 0.00 C ATOM 687 C ALA A 49 1.554 -7.382 5.826 1.00 0.00 C ATOM 688 O ALA A 49 1.663 -8.544 5.437 1.00 0.00 O ATOM 689 CB ALA A 49 -0.154 -5.556 5.362 1.00 0.00 C ATOM 0 H ALA A 49 0.032 -5.495 7.804 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.567 -7.563 5.936 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.125 -5.796 4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.151 -5.204 5.628 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.576 -4.776 5.577 1.00 0.00 H new ATOM 695 N LEU A 50 2.568 -6.543 5.977 1.00 0.00 N ATOM 696 CA LEU A 50 3.929 -6.953 5.680 1.00 0.00 C ATOM 697 C LEU A 50 4.135 -8.396 6.145 1.00 0.00 C ATOM 698 O LEU A 50 4.917 -9.138 5.552 1.00 0.00 O ATOM 699 CB LEU A 50 4.930 -5.965 6.282 1.00 0.00 C ATOM 700 CG LEU A 50 5.406 -4.844 5.355 1.00 0.00 C ATOM 701 CD1 LEU A 50 6.257 -3.826 6.118 1.00 0.00 C ATOM 702 CD2 LEU A 50 6.144 -5.414 4.142 1.00 0.00 C ATOM 0 H LEU A 50 2.474 -5.581 6.301 1.00 0.00 H new ATOM 0 HA LEU A 50 4.106 -6.935 4.605 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.478 -5.512 7.164 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.802 -6.524 6.622 1.00 0.00 H new ATOM 0 HG LEU A 50 4.530 -4.314 4.980 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.582 -3.040 5.436 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.666 -3.387 6.922 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.130 -4.325 6.540 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.472 -4.597 3.499 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.011 -5.982 4.478 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.475 -6.069 3.584 1.00 0.00 H new ATOM 714 N ALA A 51 3.420 -8.751 7.203 1.00 0.00 N ATOM 715 CA ALA A 51 3.515 -10.092 7.754 1.00 0.00 C ATOM 716 C ALA A 51 2.946 -11.094 6.748 1.00 0.00 C ATOM 717 O ALA A 51 3.646 -12.006 6.311 1.00 0.00 O ATOM 718 CB ALA A 51 2.790 -10.143 9.101 1.00 0.00 C ATOM 0 H ALA A 51 2.773 -8.133 7.693 1.00 0.00 H new ATOM 0 HA ALA A 51 4.556 -10.360 7.933 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.861 -11.149 9.515 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.251 -9.434 9.789 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.741 -9.882 8.960 1.00 0.00 H new ATOM 724 N ALA A 52 1.681 -10.890 6.409 1.00 0.00 N ATOM 725 CA ALA A 52 1.010 -11.764 5.462 1.00 0.00 C ATOM 726 C ALA A 52 1.633 -11.583 4.077 1.00 0.00 C ATOM 727 O ALA A 52 1.589 -12.491 3.248 1.00 0.00 O ATOM 728 CB ALA A 52 -0.491 -11.468 5.469 1.00 0.00 C ATOM 0 H ALA A 52 1.104 -10.132 6.773 1.00 0.00 H new ATOM 0 HA ALA A 52 1.138 -12.808 5.747 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.994 -12.124 4.759 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.891 -11.640 6.468 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.658 -10.429 5.185 1.00 0.00 H new ATOM 734 N ALA A 53 2.200 -10.404 3.868 1.00 0.00 N ATOM 735 CA ALA A 53 2.832 -10.092 2.597 1.00 0.00 C ATOM 736 C ALA A 53 4.135 -10.885 2.472 1.00 0.00 C ATOM 737 O ALA A 53 4.665 -11.046 1.373 1.00 0.00 O ATOM 738 CB ALA A 53 3.057 -8.582 2.495 1.00 0.00 C ATOM 0 H ALA A 53 2.235 -9.653 4.557 1.00 0.00 H new ATOM 0 HA ALA A 53 2.188 -10.382 1.767 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.531 -8.348 1.542 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.099 -8.066 2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.702 -8.254 3.311 1.00 0.00 H new ATOM 744 N ASP A 54 4.613 -11.360 3.613 1.00 0.00 N ATOM 745 CA ASP A 54 5.844 -12.132 3.644 1.00 0.00 C ATOM 746 C ASP A 54 7.036 -11.191 3.459 1.00 0.00 C ATOM 747 O ASP A 54 8.047 -11.573 2.872 1.00 0.00 O ATOM 748 CB ASP A 54 5.876 -13.164 2.515 1.00 0.00 C ATOM 749 CG ASP A 54 6.782 -14.370 2.767 1.00 0.00 C ATOM 750 OD1 ASP A 54 7.998 -14.229 2.513 1.00 0.00 O ATOM 751 OD2 ASP A 54 6.239 -15.406 3.209 1.00 0.00 O ATOM 0 H ASP A 54 4.171 -11.225 4.522 1.00 0.00 H new ATOM 0 HA ASP A 54 5.895 -12.646 4.604 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.861 -13.521 2.341 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.201 -12.669 1.600 1.00 0.00 H new ATOM 756 N ASP A 55 6.878 -9.979 3.970 1.00 0.00 N ATOM 757 CA ASP A 55 7.929 -8.981 3.868 1.00 0.00 C ATOM 758 C ASP A 55 7.868 -8.322 2.488 1.00 0.00 C ATOM 759 O ASP A 55 8.862 -7.775 2.013 1.00 0.00 O ATOM 760 CB ASP A 55 9.311 -9.618 4.027 1.00 0.00 C ATOM 761 CG ASP A 55 10.407 -8.670 4.518 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.156 -7.446 4.484 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.471 -9.191 4.916 1.00 0.00 O ATOM 0 H ASP A 55 6.038 -9.665 4.456 1.00 0.00 H new ATOM 0 HA ASP A 55 7.776 -8.248 4.660 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.232 -10.451 4.725 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.615 -10.035 3.067 1.00 0.00 H new ATOM 768 N ASP A 56 6.691 -8.396 1.883 1.00 0.00 N ATOM 769 CA ASP A 56 6.488 -7.814 0.568 1.00 0.00 C ATOM 770 C ASP A 56 5.809 -6.451 0.718 1.00 0.00 C ATOM 771 O ASP A 56 4.772 -6.338 1.370 1.00 0.00 O ATOM 772 CB ASP A 56 5.586 -8.700 -0.293 1.00 0.00 C ATOM 773 CG ASP A 56 5.526 -8.317 -1.773 1.00 0.00 C ATOM 774 OD1 ASP A 56 5.298 -7.117 -2.040 1.00 0.00 O ATOM 775 OD2 ASP A 56 5.710 -9.232 -2.604 1.00 0.00 O ATOM 0 H ASP A 56 5.869 -8.850 2.280 1.00 0.00 H new ATOM 0 HA ASP A 56 7.462 -7.717 0.088 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.932 -9.731 -0.214 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.576 -8.670 0.116 1.00 0.00 H new ATOM 780 N LEU A 57 6.421 -5.450 0.102 1.00 0.00 N ATOM 781 CA LEU A 57 5.888 -4.099 0.159 1.00 0.00 C ATOM 782 C LEU A 57 4.743 -3.965 -0.847 1.00 0.00 C ATOM 783 O LEU A 57 3.595 -3.748 -0.460 1.00 0.00 O ATOM 784 CB LEU A 57 7.006 -3.073 -0.041 1.00 0.00 C ATOM 785 CG LEU A 57 6.658 -1.625 0.311 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.499 -1.566 1.307 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.890 -0.874 0.819 1.00 0.00 C ATOM 0 H LEU A 57 7.280 -5.547 -0.439 1.00 0.00 H new ATOM 0 HA LEU A 57 5.472 -3.894 1.146 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.863 -3.377 0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.321 -3.107 -1.084 1.00 0.00 H new ATOM 0 HG LEU A 57 6.326 -1.122 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.272 -0.526 1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.620 -2.040 0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.778 -2.090 2.221 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.616 0.153 1.062 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.275 -1.368 1.711 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.659 -0.871 0.046 1.00 0.00 H new ATOM 799 N THR A 58 5.094 -4.098 -2.117 1.00 0.00 N ATOM 800 CA THR A 58 4.110 -3.995 -3.181 1.00 0.00 C ATOM 801 C THR A 58 2.805 -4.679 -2.769 1.00 0.00 C ATOM 802 O THR A 58 1.738 -4.070 -2.820 1.00 0.00 O ATOM 803 CB THR A 58 4.726 -4.578 -4.454 1.00 0.00 C ATOM 804 OG1 THR A 58 5.606 -3.555 -4.914 1.00 0.00 O ATOM 805 CG2 THR A 58 3.705 -4.727 -5.584 1.00 0.00 C ATOM 0 H THR A 58 6.047 -4.276 -2.434 1.00 0.00 H new ATOM 0 HA THR A 58 3.848 -2.955 -3.377 1.00 0.00 H new ATOM 0 HB THR A 58 5.166 -5.550 -4.232 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.050 -3.850 -5.736 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.194 -5.145 -6.464 1.00 0.00 H new ATOM 0 HG22 THR A 58 2.903 -5.393 -5.264 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.289 -3.750 -5.830 1.00 0.00 H new ATOM 813 N VAL A 59 2.934 -5.936 -2.370 1.00 0.00 N ATOM 814 CA VAL A 59 1.779 -6.710 -1.949 1.00 0.00 C ATOM 815 C VAL A 59 1.134 -6.038 -0.735 1.00 0.00 C ATOM 816 O VAL A 59 -0.050 -5.708 -0.759 1.00 0.00 O ATOM 817 CB VAL A 59 2.189 -8.159 -1.682 1.00 0.00 C ATOM 818 CG1 VAL A 59 0.985 -8.999 -1.250 1.00 0.00 C ATOM 819 CG2 VAL A 59 2.872 -8.770 -2.907 1.00 0.00 C ATOM 0 H VAL A 59 3.821 -6.438 -2.329 1.00 0.00 H new ATOM 0 HA VAL A 59 1.030 -6.739 -2.741 1.00 0.00 H new ATOM 0 HB VAL A 59 2.908 -8.158 -0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.304 -10.025 -1.067 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.560 -8.583 -0.337 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.232 -8.989 -2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.153 -9.801 -2.690 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.185 -8.752 -3.753 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.764 -8.194 -3.151 1.00 0.00 H new ATOM 829 N ALA A 60 1.943 -5.854 0.298 1.00 0.00 N ATOM 830 CA ALA A 60 1.467 -5.227 1.520 1.00 0.00 C ATOM 831 C ALA A 60 0.560 -4.048 1.162 1.00 0.00 C ATOM 832 O ALA A 60 -0.583 -3.981 1.611 1.00 0.00 O ATOM 833 CB ALA A 60 2.662 -4.805 2.377 1.00 0.00 C ATOM 0 H ALA A 60 2.925 -6.128 0.314 1.00 0.00 H new ATOM 0 HA ALA A 60 0.877 -5.930 2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.305 -4.335 3.293 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.258 -5.683 2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.276 -4.096 1.821 1.00 0.00 H new ATOM 839 N VAL A 61 1.105 -3.147 0.358 1.00 0.00 N ATOM 840 CA VAL A 61 0.359 -1.973 -0.065 1.00 0.00 C ATOM 841 C VAL A 61 -1.086 -2.374 -0.369 1.00 0.00 C ATOM 842 O VAL A 61 -2.023 -1.795 0.179 1.00 0.00 O ATOM 843 CB VAL A 61 1.058 -1.310 -1.254 1.00 0.00 C ATOM 844 CG1 VAL A 61 0.188 -0.202 -1.852 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.432 -0.771 -0.851 1.00 0.00 C ATOM 0 H VAL A 61 2.054 -3.206 -0.012 1.00 0.00 H new ATOM 0 HA VAL A 61 0.329 -1.231 0.733 1.00 0.00 H new ATOM 0 HB VAL A 61 1.208 -2.069 -2.021 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.707 0.253 -2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.757 -0.625 -2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.007 0.556 -1.094 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.907 -0.305 -1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.315 -0.032 -0.058 1.00 0.00 H new ATOM 0 HG23 VAL A 61 3.054 -1.591 -0.493 1.00 0.00 H new ATOM 855 N GLU A 62 -1.221 -3.363 -1.240 1.00 0.00 N ATOM 856 CA GLU A 62 -2.536 -3.848 -1.623 1.00 0.00 C ATOM 857 C GLU A 62 -3.367 -4.167 -0.379 1.00 0.00 C ATOM 858 O GLU A 62 -4.549 -3.831 -0.314 1.00 0.00 O ATOM 859 CB GLU A 62 -2.425 -5.071 -2.536 1.00 0.00 C ATOM 860 CG GLU A 62 -1.811 -4.694 -3.885 1.00 0.00 C ATOM 861 CD GLU A 62 -2.793 -3.876 -4.725 1.00 0.00 C ATOM 862 OE1 GLU A 62 -2.771 -2.635 -4.577 1.00 0.00 O ATOM 863 OE2 GLU A 62 -3.545 -4.509 -5.497 1.00 0.00 O ATOM 0 H GLU A 62 -0.442 -3.842 -1.691 1.00 0.00 H new ATOM 0 HA GLU A 62 -3.043 -3.062 -2.183 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.814 -5.834 -2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.413 -5.505 -2.691 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.898 -4.120 -3.725 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.529 -5.598 -4.426 1.00 0.00 H new ATOM 870 N ILE A 63 -2.717 -4.811 0.579 1.00 0.00 N ATOM 871 CA ILE A 63 -3.382 -5.178 1.818 1.00 0.00 C ATOM 872 C ILE A 63 -3.793 -3.909 2.567 1.00 0.00 C ATOM 873 O ILE A 63 -4.936 -3.785 3.005 1.00 0.00 O ATOM 874 CB ILE A 63 -2.499 -6.119 2.641 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.455 -7.515 2.017 1.00 0.00 C ATOM 876 CG2 ILE A 63 -2.952 -6.158 4.102 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.216 -8.284 2.481 1.00 0.00 C ATOM 0 H ILE A 63 -1.737 -5.088 0.522 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.295 -5.735 1.610 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.481 -5.729 2.630 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.354 -8.068 2.290 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.450 -7.432 0.930 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.308 -6.834 4.665 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.889 -5.157 4.529 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.982 -6.511 4.154 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.209 -9.273 2.023 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.319 -7.741 2.185 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.237 -8.387 3.566 1.00 0.00 H new ATOM 889 N LEU A 64 -2.839 -2.998 2.691 1.00 0.00 N ATOM 890 CA LEU A 64 -3.088 -1.743 3.380 1.00 0.00 C ATOM 891 C LEU A 64 -4.265 -1.027 2.715 1.00 0.00 C ATOM 892 O LEU A 64 -5.157 -0.525 3.398 1.00 0.00 O ATOM 893 CB LEU A 64 -1.811 -0.902 3.439 1.00 0.00 C ATOM 894 CG LEU A 64 -0.747 -1.369 4.434 1.00 0.00 C ATOM 895 CD1 LEU A 64 -0.845 -0.590 5.748 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.829 -2.880 4.657 1.00 0.00 C ATOM 0 H LEU A 64 -1.892 -3.104 2.326 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.370 -1.927 4.417 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.366 -0.882 2.444 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.086 0.124 3.686 1.00 0.00 H new ATOM 0 HG LEU A 64 0.234 -1.160 4.007 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.078 -0.942 6.438 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.698 0.472 5.553 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.829 -0.745 6.190 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.062 -3.185 5.368 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.812 -3.137 5.051 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.672 -3.397 3.710 1.00 0.00 H new ATOM 908 N MET A 65 -4.231 -1.002 1.391 1.00 0.00 N ATOM 909 CA MET A 65 -5.284 -0.356 0.626 1.00 0.00 C ATOM 910 C MET A 65 -6.658 -0.911 1.007 1.00 0.00 C ATOM 911 O MET A 65 -7.544 -0.161 1.412 1.00 0.00 O ATOM 912 CB MET A 65 -5.039 -0.577 -0.868 1.00 0.00 C ATOM 913 CG MET A 65 -4.041 0.445 -1.417 1.00 0.00 C ATOM 914 SD MET A 65 -4.512 0.930 -3.069 1.00 0.00 S ATOM 915 CE MET A 65 -3.236 2.130 -3.415 1.00 0.00 C ATOM 0 H MET A 65 -3.490 -1.419 0.828 1.00 0.00 H new ATOM 0 HA MET A 65 -5.269 0.710 0.851 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.660 -1.586 -1.033 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.981 -0.498 -1.410 1.00 0.00 H new ATOM 0 HG2 MET A 65 -4.009 1.320 -0.767 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.038 0.018 -1.426 1.00 0.00 H new ATOM 0 HE1 MET A 65 -3.381 2.536 -4.416 1.00 0.00 H new ATOM 0 HE2 MET A 65 -3.288 2.937 -2.685 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.259 1.650 -3.356 1.00 0.00 H new