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= -10.6! C(o=-11!,f=-20!) USER MOD Single : A 34 GLN : amide:sc= -0.062 K(o=-0.062,f=-1.2!) 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= -0.0375 X(o=-0.038,f=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 174:sc= 0 (180deg=-0.0446) USER MOD ----------------------------------------------------------------- ATOM 377 N GLU A 30 11.122 -1.012 9.087 1.00 0.00 N ATOM 378 CA GLU A 30 10.826 0.405 9.222 1.00 0.00 C ATOM 379 C GLU A 30 10.679 1.049 7.842 1.00 0.00 C ATOM 380 O GLU A 30 9.726 1.786 7.596 1.00 0.00 O ATOM 381 CB GLU A 30 11.902 1.113 10.047 1.00 0.00 C ATOM 382 CG GLU A 30 11.373 2.427 10.625 1.00 0.00 C ATOM 383 CD GLU A 30 12.296 3.594 10.268 1.00 0.00 C ATOM 384 OE1 GLU A 30 13.516 3.342 10.166 1.00 0.00 O ATOM 385 OE2 GLU A 30 11.760 4.712 10.107 1.00 0.00 O ATOM 0 HA GLU A 30 9.880 0.511 9.753 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.232 0.462 10.857 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.773 1.311 9.422 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.371 2.620 10.241 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.288 2.344 11.709 1.00 0.00 H new ATOM 392 N GLU A 31 11.638 0.749 6.979 1.00 0.00 N ATOM 393 CA GLU A 31 11.628 1.290 5.630 1.00 0.00 C ATOM 394 C GLU A 31 10.234 1.156 5.015 1.00 0.00 C ATOM 395 O GLU A 31 9.701 2.116 4.460 1.00 0.00 O ATOM 396 CB GLU A 31 12.681 0.606 4.756 1.00 0.00 C ATOM 397 CG GLU A 31 13.931 1.478 4.619 1.00 0.00 C ATOM 398 CD GLU A 31 13.977 2.157 3.249 1.00 0.00 C ATOM 399 OE1 GLU A 31 14.475 1.502 2.308 1.00 0.00 O ATOM 400 OE2 GLU A 31 13.514 3.316 3.174 1.00 0.00 O ATOM 0 H GLU A 31 12.428 0.138 7.187 1.00 0.00 H new ATOM 0 HA GLU A 31 11.881 2.349 5.683 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.951 -0.356 5.191 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.264 0.404 3.769 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.939 2.234 5.404 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.823 0.866 4.756 1.00 0.00 H new ATOM 407 N GLN A 32 9.682 -0.043 5.134 1.00 0.00 N ATOM 408 CA GLN A 32 8.360 -0.315 4.597 1.00 0.00 C ATOM 409 C GLN A 32 7.293 0.413 5.417 1.00 0.00 C ATOM 410 O GLN A 32 6.533 1.216 4.879 1.00 0.00 O ATOM 411 CB GLN A 32 8.085 -1.820 4.552 1.00 0.00 C ATOM 412 CG GLN A 32 9.292 -2.582 4.001 1.00 0.00 C ATOM 413 CD GLN A 32 9.869 -1.878 2.771 1.00 0.00 C ATOM 414 OE1 GLN A 32 10.273 -0.728 2.813 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.884 -2.632 1.674 1.00 0.00 N ATOM 0 H GLN A 32 10.127 -0.837 5.595 1.00 0.00 H new ATOM 0 HA GLN A 32 8.321 0.059 3.574 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.849 -2.180 5.553 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.212 -2.015 3.929 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.059 -2.662 4.772 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.996 -3.598 3.738 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.530 -3.588 1.707 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.249 -2.254 0.800 1.00 0.00 H new ATOM 424 N ILE A 33 7.271 0.106 6.706 1.00 0.00 N ATOM 425 CA ILE A 33 6.310 0.721 7.605 1.00 0.00 C ATOM 426 C ILE A 33 6.180 2.207 7.266 1.00 0.00 C ATOM 427 O ILE A 33 5.076 2.751 7.258 1.00 0.00 O ATOM 428 CB ILE A 33 6.694 0.454 9.062 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.462 -1.013 9.430 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.955 1.405 10.007 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.769 -1.684 9.859 1.00 0.00 C ATOM 0 H ILE A 33 7.903 -0.561 7.149 1.00 0.00 H new ATOM 0 HA ILE A 33 5.324 0.276 7.472 1.00 0.00 H new ATOM 0 HB ILE A 33 7.760 0.650 9.176 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.733 -1.078 10.238 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.040 -1.543 8.576 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.246 1.194 11.036 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.212 2.435 9.761 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.880 1.264 9.898 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.576 -2.726 10.115 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.487 -1.639 9.040 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.176 -1.166 10.728 1.00 0.00 H new ATOM 443 N GLN A 34 7.321 2.822 6.995 1.00 0.00 N ATOM 444 CA GLN A 34 7.348 4.235 6.656 1.00 0.00 C ATOM 445 C GLN A 34 6.800 4.452 5.245 1.00 0.00 C ATOM 446 O GLN A 34 5.880 5.245 5.048 1.00 0.00 O ATOM 447 CB GLN A 34 8.762 4.803 6.789 1.00 0.00 C ATOM 448 CG GLN A 34 9.238 4.758 8.243 1.00 0.00 C ATOM 449 CD GLN A 34 8.706 5.957 9.031 1.00 0.00 C ATOM 450 OE1 GLN A 34 8.532 7.046 8.511 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.460 5.696 10.312 1.00 0.00 N ATOM 0 H GLN A 34 8.234 2.368 7.003 1.00 0.00 H new ATOM 0 HA GLN A 34 6.709 4.770 7.359 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.447 4.233 6.161 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.780 5.832 6.429 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.902 3.833 8.711 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.328 4.753 8.273 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.628 4.761 10.683 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.103 6.431 10.923 1.00 0.00 H new ATOM 460 N LYS A 35 7.388 3.735 4.299 1.00 0.00 N ATOM 461 CA LYS A 35 6.970 3.839 2.911 1.00 0.00 C ATOM 462 C LYS A 35 5.443 3.764 2.836 1.00 0.00 C ATOM 463 O LYS A 35 4.837 4.294 1.906 1.00 0.00 O ATOM 464 CB LYS A 35 7.680 2.788 2.057 1.00 0.00 C ATOM 465 CG LYS A 35 8.542 3.448 0.978 1.00 0.00 C ATOM 466 CD LYS A 35 9.429 2.418 0.278 1.00 0.00 C ATOM 467 CE LYS A 35 8.869 2.057 -1.099 1.00 0.00 C ATOM 468 NZ LYS A 35 9.757 2.566 -2.169 1.00 0.00 N ATOM 0 H LYS A 35 8.151 3.079 4.466 1.00 0.00 H new ATOM 0 HA LYS A 35 7.263 4.803 2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.304 2.160 2.692 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.943 2.136 1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.901 3.939 0.246 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.163 4.223 1.428 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.438 2.815 0.171 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.503 1.520 0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.769 0.975 -1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.871 2.480 -1.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.363 2.313 -3.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.832 3.601 -2.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.701 2.143 -2.067 1.00 0.00 H new ATOM 482 N LEU A 36 4.866 3.101 3.827 1.00 0.00 N ATOM 483 CA LEU A 36 3.422 2.949 3.885 1.00 0.00 C ATOM 484 C LEU A 36 2.837 4.023 4.806 1.00 0.00 C ATOM 485 O LEU A 36 1.933 4.758 4.412 1.00 0.00 O ATOM 486 CB LEU A 36 3.049 1.522 4.290 1.00 0.00 C ATOM 487 CG LEU A 36 3.470 0.417 3.319 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.064 -0.960 3.845 1.00 0.00 C ATOM 489 CD2 LEU A 36 2.918 0.681 1.916 1.00 0.00 C ATOM 0 H LEU A 36 5.372 2.663 4.596 1.00 0.00 H new ATOM 0 HA LEU A 36 2.983 3.100 2.899 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.495 1.313 5.262 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.968 1.473 4.418 1.00 0.00 H new ATOM 0 HG LEU A 36 4.557 0.424 3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.375 -1.727 3.136 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.545 -1.139 4.807 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.982 -0.998 3.968 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.232 -0.119 1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.829 0.717 1.954 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.300 1.633 1.548 1.00 0.00 H new ATOM 501 N VAL A 37 3.377 4.078 6.014 1.00 0.00 N ATOM 502 CA VAL A 37 2.920 5.049 6.994 1.00 0.00 C ATOM 503 C VAL A 37 2.926 6.443 6.365 1.00 0.00 C ATOM 504 O VAL A 37 2.134 7.304 6.747 1.00 0.00 O ATOM 505 CB VAL A 37 3.777 4.959 8.258 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.596 6.202 9.132 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.462 3.686 9.045 1.00 0.00 C ATOM 0 H VAL A 37 4.127 3.466 6.337 1.00 0.00 H new ATOM 0 HA VAL A 37 1.895 4.834 7.297 1.00 0.00 H new ATOM 0 HB VAL A 37 4.822 4.913 7.951 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.216 6.113 10.024 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.893 7.088 8.571 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.550 6.292 9.425 1.00 0.00 H new ATOM 0 HG21 VAL A 37 4.085 3.647 9.939 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.411 3.688 9.335 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.665 2.814 8.423 1.00 0.00 H new ATOM 517 N ALA A 38 3.828 6.623 5.411 1.00 0.00 N ATOM 518 CA ALA A 38 3.947 7.899 4.726 1.00 0.00 C ATOM 519 C ALA A 38 2.773 8.065 3.759 1.00 0.00 C ATOM 520 O ALA A 38 2.294 9.178 3.544 1.00 0.00 O ATOM 521 CB ALA A 38 5.301 7.973 4.017 1.00 0.00 C ATOM 0 H ALA A 38 4.483 5.907 5.096 1.00 0.00 H new ATOM 0 HA ALA A 38 3.906 8.723 5.439 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.391 8.930 3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.102 7.879 4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.377 7.163 3.292 1.00 0.00 H new ATOM 527 N MET A 39 2.344 6.943 3.201 1.00 0.00 N ATOM 528 CA MET A 39 1.235 6.950 2.262 1.00 0.00 C ATOM 529 C MET A 39 -0.070 7.340 2.959 1.00 0.00 C ATOM 530 O MET A 39 -1.021 7.769 2.307 1.00 0.00 O ATOM 531 CB MET A 39 1.086 5.562 1.637 1.00 0.00 C ATOM 532 CG MET A 39 2.327 5.192 0.821 1.00 0.00 C ATOM 533 SD MET A 39 1.892 5.007 -0.900 1.00 0.00 S ATOM 534 CE MET A 39 2.956 3.644 -1.343 1.00 0.00 C ATOM 0 H MET A 39 2.744 6.022 3.381 1.00 0.00 H new ATOM 0 HA MET A 39 1.445 7.686 1.486 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.928 4.821 2.421 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.205 5.541 0.996 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.089 5.964 0.931 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.757 4.264 1.198 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.811 3.396 -2.394 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.996 3.925 -1.177 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.712 2.777 -0.729 1.00 0.00 H new ATOM 544 N GLY A 40 -0.074 7.176 4.273 1.00 0.00 N ATOM 545 CA GLY A 40 -1.247 7.505 5.065 1.00 0.00 C ATOM 546 C GLY A 40 -1.825 6.256 5.734 1.00 0.00 C ATOM 547 O GLY A 40 -3.023 6.192 6.008 1.00 0.00 O ATOM 0 H GLY A 40 0.717 6.819 4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.982 8.240 5.825 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.003 7.964 4.428 1.00 0.00 H new ATOM 551 N PHE A 41 -0.947 5.294 5.978 1.00 0.00 N ATOM 552 CA PHE A 41 -1.355 4.051 6.609 1.00 0.00 C ATOM 553 C PHE A 41 -0.865 3.985 8.057 1.00 0.00 C ATOM 554 O PHE A 41 0.020 4.742 8.452 1.00 0.00 O ATOM 555 CB PHE A 41 -0.713 2.913 5.813 1.00 0.00 C ATOM 556 CG PHE A 41 -1.448 2.569 4.516 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.802 2.444 4.515 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.747 2.387 3.365 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.485 2.125 3.311 1.00 0.00 C ATOM 560 CE2 PHE A 41 -1.430 2.068 2.161 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.784 1.943 2.160 1.00 0.00 C ATOM 0 H PHE A 41 0.046 5.351 5.750 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.442 3.978 6.618 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.315 3.185 5.575 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.670 2.023 6.441 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.358 2.587 5.430 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.329 2.485 3.366 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.561 2.027 3.310 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.874 1.925 1.246 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.303 1.699 1.245 1.00 0.00 H new ATOM 571 N ASP A 42 -1.462 3.072 8.809 1.00 0.00 N ATOM 572 CA ASP A 42 -1.098 2.897 10.205 1.00 0.00 C ATOM 573 C ASP A 42 -0.006 1.830 10.312 1.00 0.00 C ATOM 574 O ASP A 42 -0.093 0.781 9.675 1.00 0.00 O ATOM 575 CB ASP A 42 -2.297 2.431 11.033 1.00 0.00 C ATOM 576 CG ASP A 42 -2.290 2.887 12.493 1.00 0.00 C ATOM 577 OD1 ASP A 42 -2.728 4.033 12.732 1.00 0.00 O ATOM 578 OD2 ASP A 42 -1.847 2.079 13.338 1.00 0.00 O ATOM 0 H ASP A 42 -2.196 2.445 8.478 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.749 3.857 10.586 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.209 2.793 10.559 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.335 1.342 11.008 1.00 0.00 H new ATOM 583 N ARG A 43 0.997 2.135 11.122 1.00 0.00 N ATOM 584 CA ARG A 43 2.104 1.216 11.321 1.00 0.00 C ATOM 585 C ARG A 43 1.587 -0.218 11.453 1.00 0.00 C ATOM 586 O ARG A 43 2.058 -1.118 10.759 1.00 0.00 O ATOM 587 CB ARG A 43 2.904 1.579 12.574 1.00 0.00 C ATOM 588 CG ARG A 43 4.106 0.648 12.747 1.00 0.00 C ATOM 589 CD ARG A 43 5.202 1.317 13.578 1.00 0.00 C ATOM 590 NE ARG A 43 6.244 0.327 13.932 1.00 0.00 N ATOM 591 CZ ARG A 43 7.308 0.598 14.699 1.00 0.00 C ATOM 592 NH1 ARG A 43 7.478 1.830 15.199 1.00 0.00 N ATOM 593 NH2 ARG A 43 8.203 -0.362 14.968 1.00 0.00 N ATOM 0 H ARG A 43 1.066 3.006 11.648 1.00 0.00 H new ATOM 0 HA ARG A 43 2.757 1.292 10.452 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.246 2.611 12.505 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.261 1.515 13.452 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.789 -0.275 13.232 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.502 0.374 11.769 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.645 2.139 13.016 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.773 1.745 14.484 1.00 0.00 H new ATOM 0 HE ARG A 43 6.146 -0.621 13.569 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.797 2.561 14.995 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.288 2.036 15.783 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.074 -1.300 14.589 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.013 -0.155 15.552 1.00 0.00 H new ATOM 607 N THR A 44 0.624 -0.386 12.348 1.00 0.00 N ATOM 608 CA THR A 44 0.038 -1.695 12.579 1.00 0.00 C ATOM 609 C THR A 44 -0.434 -2.309 11.259 1.00 0.00 C ATOM 610 O THR A 44 -0.007 -3.403 10.893 1.00 0.00 O ATOM 611 CB THR A 44 -1.082 -1.536 13.609 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.416 -1.062 14.776 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.678 -2.878 14.039 1.00 0.00 C ATOM 0 H THR A 44 0.235 0.363 12.921 1.00 0.00 H new ATOM 0 HA THR A 44 0.773 -2.392 12.981 1.00 0.00 H new ATOM 0 HB THR A 44 -1.869 -0.906 13.194 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.069 -0.930 15.494 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.468 -2.708 14.770 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.093 -3.387 13.169 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.899 -3.496 14.484 1.00 0.00 H new ATOM 621 N GLN A 45 -1.307 -1.578 10.582 1.00 0.00 N ATOM 622 CA GLN A 45 -1.840 -2.037 9.311 1.00 0.00 C ATOM 623 C GLN A 45 -0.708 -2.530 8.407 1.00 0.00 C ATOM 624 O GLN A 45 -0.872 -3.507 7.678 1.00 0.00 O ATOM 625 CB GLN A 45 -2.649 -0.935 8.625 1.00 0.00 C ATOM 626 CG GLN A 45 -3.853 -0.527 9.478 1.00 0.00 C ATOM 627 CD GLN A 45 -5.149 -0.601 8.668 1.00 0.00 C ATOM 628 OE1 GLN A 45 -6.078 -1.320 9.000 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.159 0.178 7.591 1.00 0.00 N ATOM 0 H GLN A 45 -1.658 -0.671 10.890 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.515 -2.871 9.503 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.013 -0.068 8.449 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.991 -1.283 7.650 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.925 -1.181 10.347 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.711 0.487 9.852 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.347 0.755 7.371 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.979 0.199 6.984 1.00 0.00 H new ATOM 638 N VAL A 46 0.414 -1.830 8.483 1.00 0.00 N ATOM 639 CA VAL A 46 1.573 -2.184 7.681 1.00 0.00 C ATOM 640 C VAL A 46 2.200 -3.464 8.236 1.00 0.00 C ATOM 641 O VAL A 46 2.124 -4.519 7.609 1.00 0.00 O ATOM 642 CB VAL A 46 2.553 -1.010 7.632 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.709 -1.301 6.672 1.00 0.00 C ATOM 644 CG2 VAL A 46 1.837 0.287 7.251 1.00 0.00 C ATOM 0 H VAL A 46 0.545 -1.019 9.088 1.00 0.00 H new ATOM 0 HA VAL A 46 1.278 -2.387 6.651 1.00 0.00 H new ATOM 0 HB VAL A 46 2.971 -0.880 8.630 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.391 -0.451 6.656 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.245 -2.190 7.006 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.316 -1.470 5.670 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.557 1.105 7.224 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.378 0.174 6.269 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.065 0.507 7.989 1.00 0.00 H new ATOM 654 N GLU A 47 2.807 -3.329 9.406 1.00 0.00 N ATOM 655 CA GLU A 47 3.447 -4.462 10.052 1.00 0.00 C ATOM 656 C GLU A 47 2.628 -5.734 9.827 1.00 0.00 C ATOM 657 O GLU A 47 3.178 -6.777 9.476 1.00 0.00 O ATOM 658 CB GLU A 47 3.651 -4.198 11.546 1.00 0.00 C ATOM 659 CG GLU A 47 4.668 -3.077 11.770 1.00 0.00 C ATOM 660 CD GLU A 47 5.567 -3.384 12.970 1.00 0.00 C ATOM 661 OE1 GLU A 47 5.778 -4.589 13.227 1.00 0.00 O ATOM 662 OE2 GLU A 47 6.022 -2.407 13.603 1.00 0.00 O ATOM 0 H GLU A 47 2.869 -2.452 9.923 1.00 0.00 H new ATOM 0 HA GLU A 47 4.430 -4.603 9.604 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.700 -3.928 12.005 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.994 -5.109 12.037 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.279 -2.951 10.876 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.146 -2.135 11.934 1.00 0.00 H new ATOM 669 N VAL A 48 1.326 -5.607 10.039 1.00 0.00 N ATOM 670 CA VAL A 48 0.425 -6.733 9.864 1.00 0.00 C ATOM 671 C VAL A 48 0.535 -7.250 8.428 1.00 0.00 C ATOM 672 O VAL A 48 0.801 -8.431 8.208 1.00 0.00 O ATOM 673 CB VAL A 48 -1.000 -6.328 10.246 1.00 0.00 C ATOM 674 CG1 VAL A 48 -2.002 -7.418 9.860 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.095 -5.999 11.737 1.00 0.00 C ATOM 0 H VAL A 48 0.874 -4.741 10.331 1.00 0.00 H new ATOM 0 HA VAL A 48 0.704 -7.552 10.527 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.254 -5.427 9.687 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.007 -7.105 10.143 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.963 -7.584 8.783 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.751 -8.343 10.379 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.118 -5.714 11.982 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.812 -6.874 12.322 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.423 -5.174 11.971 1.00 0.00 H new ATOM 685 N ALA A 49 0.326 -6.340 7.488 1.00 0.00 N ATOM 686 CA ALA A 49 0.398 -6.689 6.079 1.00 0.00 C ATOM 687 C ALA A 49 1.746 -7.353 5.791 1.00 0.00 C ATOM 688 O ALA A 49 1.797 -8.509 5.374 1.00 0.00 O ATOM 689 CB ALA A 49 0.172 -5.436 5.230 1.00 0.00 C ATOM 0 H ALA A 49 0.107 -5.361 7.674 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.384 -7.403 5.820 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.226 -5.698 4.173 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -0.811 -5.019 5.451 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.940 -4.697 5.460 1.00 0.00 H new ATOM 695 N LEU A 50 2.806 -6.593 6.025 1.00 0.00 N ATOM 696 CA LEU A 50 4.151 -7.093 5.796 1.00 0.00 C ATOM 697 C LEU A 50 4.221 -8.564 6.209 1.00 0.00 C ATOM 698 O LEU A 50 4.966 -9.344 5.618 1.00 0.00 O ATOM 699 CB LEU A 50 5.180 -6.207 6.502 1.00 0.00 C ATOM 700 CG LEU A 50 5.500 -4.876 5.819 1.00 0.00 C ATOM 701 CD1 LEU A 50 6.548 -5.062 4.720 1.00 0.00 C ATOM 702 CD2 LEU A 50 4.227 -4.211 5.291 1.00 0.00 C ATOM 0 H LEU A 50 2.761 -5.635 6.371 1.00 0.00 H new ATOM 0 HA LEU A 50 4.399 -7.047 4.735 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.820 -5.998 7.509 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.107 -6.772 6.605 1.00 0.00 H new ATOM 0 HG LEU A 50 5.929 -4.205 6.563 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.757 -4.101 4.250 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.464 -5.461 5.155 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.170 -5.757 3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.482 -3.267 4.810 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.746 -4.869 4.567 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.544 -4.023 6.120 1.00 0.00 H new ATOM 714 N ALA A 51 3.434 -8.900 7.221 1.00 0.00 N ATOM 715 CA ALA A 51 3.397 -10.264 7.720 1.00 0.00 C ATOM 716 C ALA A 51 2.807 -11.180 6.645 1.00 0.00 C ATOM 717 O ALA A 51 3.454 -12.133 6.213 1.00 0.00 O ATOM 718 CB ALA A 51 2.600 -10.309 9.025 1.00 0.00 C ATOM 0 H ALA A 51 2.817 -8.251 7.709 1.00 0.00 H new ATOM 0 HA ALA A 51 4.404 -10.619 7.940 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.572 -11.332 9.399 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.076 -9.665 9.764 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.583 -9.962 8.842 1.00 0.00 H new ATOM 724 N ALA A 52 1.586 -10.858 6.244 1.00 0.00 N ATOM 725 CA ALA A 52 0.902 -11.640 5.228 1.00 0.00 C ATOM 726 C ALA A 52 1.583 -11.419 3.876 1.00 0.00 C ATOM 727 O ALA A 52 1.449 -12.237 2.968 1.00 0.00 O ATOM 728 CB ALA A 52 -0.580 -11.260 5.203 1.00 0.00 C ATOM 0 H ALA A 52 1.053 -10.067 6.604 1.00 0.00 H new ATOM 0 HA ALA A 52 0.962 -12.704 5.458 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.093 -11.846 4.441 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.024 -11.463 6.177 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.680 -10.199 4.973 1.00 0.00 H new ATOM 734 N ALA A 53 2.300 -10.308 3.785 1.00 0.00 N ATOM 735 CA ALA A 53 3.003 -9.969 2.559 1.00 0.00 C ATOM 736 C ALA A 53 4.255 -10.840 2.436 1.00 0.00 C ATOM 737 O ALA A 53 4.695 -11.148 1.330 1.00 0.00 O ATOM 738 CB ALA A 53 3.330 -8.474 2.555 1.00 0.00 C ATOM 0 H ALA A 53 2.409 -9.631 4.540 1.00 0.00 H new ATOM 0 HA ALA A 53 2.376 -10.168 1.690 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.857 -8.219 1.636 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.406 -7.899 2.614 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.960 -8.237 3.412 1.00 0.00 H new ATOM 744 N ASP A 54 4.793 -11.212 3.588 1.00 0.00 N ATOM 745 CA ASP A 54 5.985 -12.042 3.624 1.00 0.00 C ATOM 746 C ASP A 54 7.221 -11.159 3.438 1.00 0.00 C ATOM 747 O ASP A 54 8.198 -11.575 2.816 1.00 0.00 O ATOM 748 CB ASP A 54 5.970 -13.077 2.498 1.00 0.00 C ATOM 749 CG ASP A 54 6.758 -14.356 2.785 1.00 0.00 C ATOM 750 OD1 ASP A 54 6.740 -14.783 3.960 1.00 0.00 O ATOM 751 OD2 ASP A 54 7.362 -14.879 1.823 1.00 0.00 O ATOM 0 H ASP A 54 4.425 -10.954 4.504 1.00 0.00 H new ATOM 0 HA ASP A 54 6.010 -12.556 4.585 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.935 -13.346 2.286 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.371 -12.616 1.596 1.00 0.00 H new ATOM 756 N ASP A 55 7.138 -9.956 3.987 1.00 0.00 N ATOM 757 CA ASP A 55 8.237 -9.011 3.889 1.00 0.00 C ATOM 758 C ASP A 55 8.190 -8.320 2.524 1.00 0.00 C ATOM 759 O ASP A 55 9.215 -7.865 2.019 1.00 0.00 O ATOM 760 CB ASP A 55 9.587 -9.721 4.013 1.00 0.00 C ATOM 761 CG ASP A 55 9.598 -10.928 4.952 1.00 0.00 C ATOM 762 OD1 ASP A 55 9.006 -10.802 6.046 1.00 0.00 O ATOM 763 OD2 ASP A 55 10.199 -11.950 4.556 1.00 0.00 O ATOM 0 H ASP A 55 6.326 -9.614 4.501 1.00 0.00 H new ATOM 0 HA ASP A 55 8.134 -8.289 4.699 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.901 -10.048 3.022 1.00 0.00 H new ATOM 0 HB3 ASP A 55 10.328 -9.002 4.361 1.00 0.00 H new ATOM 768 N ASP A 56 6.989 -8.263 1.967 1.00 0.00 N ATOM 769 CA ASP A 56 6.795 -7.636 0.671 1.00 0.00 C ATOM 770 C ASP A 56 6.096 -6.288 0.861 1.00 0.00 C ATOM 771 O ASP A 56 5.197 -6.164 1.692 1.00 0.00 O ATOM 772 CB ASP A 56 5.916 -8.501 -0.234 1.00 0.00 C ATOM 773 CG ASP A 56 6.532 -8.851 -1.591 1.00 0.00 C ATOM 774 OD1 ASP A 56 6.369 -8.028 -2.517 1.00 0.00 O ATOM 775 OD2 ASP A 56 7.151 -9.934 -1.670 1.00 0.00 O ATOM 0 H ASP A 56 6.141 -8.641 2.390 1.00 0.00 H new ATOM 0 HA ASP A 56 7.774 -7.509 0.208 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.680 -9.427 0.291 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.973 -7.982 -0.403 1.00 0.00 H new ATOM 780 N LEU A 57 6.534 -5.314 0.078 1.00 0.00 N ATOM 781 CA LEU A 57 5.961 -3.981 0.149 1.00 0.00 C ATOM 782 C LEU A 57 4.777 -3.886 -0.815 1.00 0.00 C ATOM 783 O LEU A 57 3.653 -3.613 -0.398 1.00 0.00 O ATOM 784 CB LEU A 57 7.038 -2.921 -0.093 1.00 0.00 C ATOM 785 CG LEU A 57 6.656 -1.483 0.265 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.518 -1.457 1.287 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.877 -0.696 0.747 1.00 0.00 C ATOM 0 H LEU A 57 7.280 -5.421 -0.610 1.00 0.00 H new ATOM 0 HA LEU A 57 5.574 -3.786 1.149 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.924 -3.194 0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.318 -2.950 -1.146 1.00 0.00 H new ATOM 0 HG LEU A 57 6.291 -0.991 -0.637 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.266 -0.424 1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.644 -1.958 0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.833 -1.971 2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.579 0.323 0.995 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.294 -1.177 1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.629 -0.672 -0.042 1.00 0.00 H new ATOM 799 N THR A 58 5.071 -4.118 -2.086 1.00 0.00 N ATOM 800 CA THR A 58 4.044 -4.063 -3.113 1.00 0.00 C ATOM 801 C THR A 58 2.721 -4.610 -2.575 1.00 0.00 C ATOM 802 O THR A 58 1.709 -3.910 -2.577 1.00 0.00 O ATOM 803 CB THR A 58 4.561 -4.819 -4.339 1.00 0.00 C ATOM 804 OG1 THR A 58 4.964 -3.789 -5.238 1.00 0.00 O ATOM 805 CG2 THR A 58 3.446 -5.551 -5.088 1.00 0.00 C ATOM 0 H THR A 58 6.005 -4.344 -2.428 1.00 0.00 H new ATOM 0 HA THR A 58 3.837 -3.035 -3.410 1.00 0.00 H new ATOM 0 HB THR A 58 5.322 -5.535 -4.029 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.314 -4.191 -6.060 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.866 -6.071 -5.949 1.00 0.00 H new ATOM 0 HG22 THR A 58 2.974 -6.274 -4.422 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.702 -4.831 -5.427 1.00 0.00 H new ATOM 813 N VAL A 59 2.771 -5.855 -2.126 1.00 0.00 N ATOM 814 CA VAL A 59 1.589 -6.504 -1.586 1.00 0.00 C ATOM 815 C VAL A 59 1.054 -5.683 -0.411 1.00 0.00 C ATOM 816 O VAL A 59 -0.092 -5.236 -0.433 1.00 0.00 O ATOM 817 CB VAL A 59 1.913 -7.951 -1.206 1.00 0.00 C ATOM 818 CG1 VAL A 59 0.633 -8.758 -0.978 1.00 0.00 C ATOM 819 CG2 VAL A 59 2.796 -8.611 -2.267 1.00 0.00 C ATOM 0 H VAL A 59 3.612 -6.432 -2.125 1.00 0.00 H new ATOM 0 HA VAL A 59 0.801 -6.548 -2.338 1.00 0.00 H new ATOM 0 HB VAL A 59 2.470 -7.935 -0.269 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.892 -9.782 -0.709 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.057 -8.306 -0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.038 -8.762 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.012 -9.638 -1.973 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.276 -8.609 -3.225 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.730 -8.056 -2.360 1.00 0.00 H new ATOM 829 N ALA A 60 1.908 -5.511 0.586 1.00 0.00 N ATOM 830 CA ALA A 60 1.536 -4.751 1.768 1.00 0.00 C ATOM 831 C ALA A 60 0.612 -3.602 1.360 1.00 0.00 C ATOM 832 O ALA A 60 -0.441 -3.403 1.964 1.00 0.00 O ATOM 833 CB ALA A 60 2.799 -4.260 2.478 1.00 0.00 C ATOM 0 H ALA A 60 2.857 -5.885 0.600 1.00 0.00 H new ATOM 0 HA ALA A 60 0.990 -5.379 2.472 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.520 -3.690 3.364 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.406 -5.116 2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.372 -3.624 1.803 1.00 0.00 H new ATOM 839 N VAL A 61 1.039 -2.876 0.338 1.00 0.00 N ATOM 840 CA VAL A 61 0.264 -1.751 -0.158 1.00 0.00 C ATOM 841 C VAL A 61 -1.151 -2.224 -0.498 1.00 0.00 C ATOM 842 O VAL A 61 -2.131 -1.660 -0.014 1.00 0.00 O ATOM 843 CB VAL A 61 0.980 -1.104 -1.345 1.00 0.00 C ATOM 844 CG1 VAL A 61 0.149 0.040 -1.928 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.375 -0.621 -0.946 1.00 0.00 C ATOM 0 H VAL A 61 1.913 -3.045 -0.161 1.00 0.00 H new ATOM 0 HA VAL A 61 0.175 -0.981 0.608 1.00 0.00 H new ATOM 0 HB VAL A 61 1.097 -1.862 -2.120 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.680 0.483 -2.770 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.813 -0.345 -2.267 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.014 0.798 -1.162 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.863 -0.165 -1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.290 0.114 -0.146 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.968 -1.468 -0.600 1.00 0.00 H new ATOM 855 N GLU A 62 -1.212 -3.255 -1.328 1.00 0.00 N ATOM 856 CA GLU A 62 -2.491 -3.810 -1.739 1.00 0.00 C ATOM 857 C GLU A 62 -3.285 -4.275 -0.517 1.00 0.00 C ATOM 858 O GLU A 62 -4.502 -4.104 -0.462 1.00 0.00 O ATOM 859 CB GLU A 62 -2.297 -4.956 -2.735 1.00 0.00 C ATOM 860 CG GLU A 62 -2.290 -6.308 -2.020 1.00 0.00 C ATOM 861 CD GLU A 62 -3.714 -6.756 -1.681 1.00 0.00 C ATOM 862 OE1 GLU A 62 -4.587 -6.585 -2.560 1.00 0.00 O ATOM 863 OE2 GLU A 62 -3.897 -7.259 -0.552 1.00 0.00 O ATOM 0 H GLU A 62 -0.397 -3.721 -1.727 1.00 0.00 H new ATOM 0 HA GLU A 62 -3.060 -3.028 -2.242 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.095 -4.937 -3.477 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.359 -4.820 -3.273 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -1.811 -7.055 -2.652 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.700 -6.237 -1.106 1.00 0.00 H new ATOM 870 N ILE A 63 -2.564 -4.852 0.433 1.00 0.00 N ATOM 871 CA ILE A 63 -3.187 -5.343 1.651 1.00 0.00 C ATOM 872 C ILE A 63 -3.730 -4.158 2.453 1.00 0.00 C ATOM 873 O ILE A 63 -4.878 -4.177 2.894 1.00 0.00 O ATOM 874 CB ILE A 63 -2.210 -6.221 2.435 1.00 0.00 C ATOM 875 CG1 ILE A 63 -1.835 -7.471 1.637 1.00 0.00 C ATOM 876 CG2 ILE A 63 -2.773 -6.569 3.815 1.00 0.00 C ATOM 877 CD1 ILE A 63 -0.393 -7.893 1.925 1.00 0.00 C ATOM 0 H ILE A 63 -1.555 -4.991 0.384 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.036 -5.984 1.414 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.293 -5.654 2.595 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.514 -8.286 1.890 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -1.955 -7.276 0.571 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.059 -7.194 4.352 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.949 -5.652 4.378 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.713 -7.109 3.699 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.152 -8.784 1.345 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.285 -7.085 1.648 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.283 -8.111 2.987 1.00 0.00 H new ATOM 889 N LEU A 64 -2.878 -3.157 2.619 1.00 0.00 N ATOM 890 CA LEU A 64 -3.258 -1.967 3.361 1.00 0.00 C ATOM 891 C LEU A 64 -4.528 -1.373 2.748 1.00 0.00 C ATOM 892 O LEU A 64 -5.436 -0.962 3.469 1.00 0.00 O ATOM 893 CB LEU A 64 -2.089 -0.982 3.429 1.00 0.00 C ATOM 894 CG LEU A 64 -0.983 -1.322 4.429 1.00 0.00 C ATOM 895 CD1 LEU A 64 -1.031 -0.386 5.639 1.00 0.00 C ATOM 896 CD2 LEU A 64 -1.049 -2.794 4.840 1.00 0.00 C ATOM 0 H LEU A 64 -1.926 -3.146 2.252 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.491 -2.221 4.395 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.644 -0.908 2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.484 0.004 3.676 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.021 -1.167 3.940 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.234 -0.649 6.335 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.898 0.644 5.308 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.995 -0.485 6.138 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.252 -3.009 5.551 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -2.014 -2.999 5.303 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.928 -3.424 3.958 1.00 0.00 H new ATOM 908 N MET A 65 -4.551 -1.346 1.423 1.00 0.00 N ATOM 909 CA MET A 65 -5.694 -0.809 0.705 1.00 0.00 C ATOM 910 C MET A 65 -6.990 -1.490 1.150 1.00 0.00 C ATOM 911 O MET A 65 -7.942 -0.821 1.550 1.00 0.00 O ATOM 912 CB MET A 65 -5.498 -1.018 -0.798 1.00 0.00 C ATOM 913 CG MET A 65 -4.536 0.023 -1.374 1.00 0.00 C ATOM 914 SD MET A 65 -5.447 1.258 -2.285 1.00 0.00 S ATOM 915 CE MET A 65 -5.481 2.572 -1.077 1.00 0.00 C ATOM 0 H MET A 65 -3.796 -1.688 0.828 1.00 0.00 H new ATOM 0 HA MET A 65 -5.770 0.256 0.926 1.00 0.00 H new ATOM 0 HB2 MET A 65 -5.109 -2.019 -0.982 1.00 0.00 H new ATOM 0 HB3 MET A 65 -6.460 -0.951 -1.307 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.973 0.495 -0.569 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.811 -0.462 -2.028 1.00 0.00 H new ATOM 0 HE1 MET A 65 -5.922 3.464 -1.522 1.00 0.00 H new ATOM 0 HE2 MET A 65 -6.077 2.262 -0.219 1.00 0.00 H new ATOM 0 HE3 MET A 65 -4.465 2.794 -0.752 1.00 0.00 H new