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= -9.95! C(o=-9.9!,f=-17!) USER MOD Single : A 34 GLN : amide:sc= -0.0929 K(o=-0.093,f=-1.6!) USER MOD Single : A 35 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0118) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0444 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 11.367 -0.668 9.250 1.00 0.00 N ATOM 378 CA GLU A 30 10.874 0.675 9.499 1.00 0.00 C ATOM 379 C GLU A 30 10.664 1.417 8.177 1.00 0.00 C ATOM 380 O GLU A 30 9.598 1.985 7.942 1.00 0.00 O ATOM 381 CB GLU A 30 11.824 1.447 10.416 1.00 0.00 C ATOM 382 CG GLU A 30 11.083 2.555 11.167 1.00 0.00 C ATOM 383 CD GLU A 30 11.867 3.869 11.119 1.00 0.00 C ATOM 384 OE1 GLU A 30 11.810 4.525 10.057 1.00 0.00 O ATOM 385 OE2 GLU A 30 12.504 4.187 12.146 1.00 0.00 O ATOM 0 HA GLU A 30 9.913 0.599 10.008 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.282 0.762 11.130 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.632 1.880 9.826 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.096 2.700 10.728 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.929 2.257 12.204 1.00 0.00 H new ATOM 392 N GLU A 31 11.698 1.389 7.349 1.00 0.00 N ATOM 393 CA GLU A 31 11.640 2.052 6.057 1.00 0.00 C ATOM 394 C GLU A 31 10.278 1.818 5.401 1.00 0.00 C ATOM 395 O GLU A 31 9.612 2.766 4.989 1.00 0.00 O ATOM 396 CB GLU A 31 12.776 1.580 5.147 1.00 0.00 C ATOM 397 CG GLU A 31 13.532 2.769 4.553 1.00 0.00 C ATOM 398 CD GLU A 31 14.028 2.452 3.140 1.00 0.00 C ATOM 399 OE1 GLU A 31 13.243 1.835 2.389 1.00 0.00 O ATOM 400 OE2 GLU A 31 15.181 2.835 2.844 1.00 0.00 O ATOM 0 H GLU A 31 12.581 0.918 7.547 1.00 0.00 H new ATOM 0 HA GLU A 31 11.766 3.123 6.214 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.464 0.953 5.714 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.371 0.964 4.344 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.880 3.642 4.526 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.378 3.022 5.191 1.00 0.00 H new ATOM 407 N GLN A 32 9.904 0.549 5.324 1.00 0.00 N ATOM 408 CA GLN A 32 8.633 0.178 4.725 1.00 0.00 C ATOM 409 C GLN A 32 7.477 0.828 5.488 1.00 0.00 C ATOM 410 O GLN A 32 6.638 1.503 4.894 1.00 0.00 O ATOM 411 CB GLN A 32 8.473 -1.343 4.677 1.00 0.00 C ATOM 412 CG GLN A 32 9.711 -2.006 4.071 1.00 0.00 C ATOM 413 CD GLN A 32 10.248 -1.191 2.892 1.00 0.00 C ATOM 414 OE1 GLN A 32 10.662 -0.052 3.029 1.00 0.00 O ATOM 415 NE2 GLN A 32 10.217 -1.836 1.730 1.00 0.00 N ATOM 0 H GLN A 32 10.459 -0.235 5.667 1.00 0.00 H new ATOM 0 HA GLN A 32 8.616 0.544 3.699 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.307 -1.727 5.684 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.593 -1.601 4.088 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.485 -2.104 4.832 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.462 -3.014 3.738 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.857 -2.789 1.685 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.553 -1.377 0.883 1.00 0.00 H new ATOM 424 N ILE A 33 7.469 0.600 6.793 1.00 0.00 N ATOM 425 CA ILE A 33 6.430 1.155 7.643 1.00 0.00 C ATOM 426 C ILE A 33 6.267 2.645 7.336 1.00 0.00 C ATOM 427 O ILE A 33 5.151 3.163 7.334 1.00 0.00 O ATOM 428 CB ILE A 33 6.727 0.859 9.115 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.574 -0.633 9.416 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.858 1.721 10.033 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.689 -1.122 10.343 1.00 0.00 C ATOM 0 H ILE A 33 8.166 0.038 7.282 1.00 0.00 H new ATOM 0 HA ILE A 33 5.472 0.680 7.433 1.00 0.00 H new ATOM 0 HB ILE A 33 7.766 1.122 9.314 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.604 -0.817 9.879 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.595 -1.200 8.485 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.089 1.491 11.073 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.060 2.775 9.841 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.806 1.512 9.840 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.557 -2.186 10.541 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.656 -0.959 9.867 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.650 -0.570 11.282 1.00 0.00 H new ATOM 443 N GLN A 34 7.395 3.291 7.084 1.00 0.00 N ATOM 444 CA GLN A 34 7.392 4.711 6.776 1.00 0.00 C ATOM 445 C GLN A 34 6.903 4.943 5.345 1.00 0.00 C ATOM 446 O GLN A 34 6.131 5.866 5.090 1.00 0.00 O ATOM 447 CB GLN A 34 8.778 5.322 6.988 1.00 0.00 C ATOM 448 CG GLN A 34 9.235 5.155 8.439 1.00 0.00 C ATOM 449 CD GLN A 34 8.619 6.232 9.335 1.00 0.00 C ATOM 450 OE1 GLN A 34 8.171 7.272 8.881 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.623 5.926 10.629 1.00 0.00 N ATOM 0 H GLN A 34 8.318 2.857 7.087 1.00 0.00 H new ATOM 0 HA GLN A 34 6.704 5.209 7.459 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.495 4.846 6.320 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.756 6.381 6.729 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.950 4.168 8.802 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.322 5.212 8.491 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.014 5.037 10.942 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.235 6.580 11.309 1.00 0.00 H new ATOM 460 N LYS A 35 7.374 4.089 4.448 1.00 0.00 N ATOM 461 CA LYS A 35 6.995 4.189 3.049 1.00 0.00 C ATOM 462 C LYS A 35 5.484 3.989 2.919 1.00 0.00 C ATOM 463 O LYS A 35 4.875 4.442 1.951 1.00 0.00 O ATOM 464 CB LYS A 35 7.819 3.219 2.200 1.00 0.00 C ATOM 465 CG LYS A 35 8.888 3.964 1.398 1.00 0.00 C ATOM 466 CD LYS A 35 9.827 2.984 0.692 1.00 0.00 C ATOM 467 CE LYS A 35 9.138 2.332 -0.508 1.00 0.00 C ATOM 468 NZ LYS A 35 9.118 3.260 -1.661 1.00 0.00 N ATOM 0 H LYS A 35 8.015 3.325 4.663 1.00 0.00 H new ATOM 0 HA LYS A 35 7.220 5.184 2.664 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.293 2.479 2.844 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.162 2.676 1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.410 4.610 0.661 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.463 4.609 2.063 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.723 3.508 0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.149 2.214 1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.660 1.415 -0.781 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.119 2.051 -0.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.740 2.768 -2.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.515 4.078 -1.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.085 3.587 -1.861 1.00 0.00 H new ATOM 482 N LEU A 36 4.922 3.309 3.908 1.00 0.00 N ATOM 483 CA LEU A 36 3.493 3.043 3.916 1.00 0.00 C ATOM 484 C LEU A 36 2.788 4.096 4.773 1.00 0.00 C ATOM 485 O LEU A 36 1.841 4.738 4.320 1.00 0.00 O ATOM 486 CB LEU A 36 3.218 1.605 4.359 1.00 0.00 C ATOM 487 CG LEU A 36 3.755 0.506 3.440 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.390 -0.881 3.972 1.00 0.00 C ATOM 489 CD2 LEU A 36 3.277 0.712 2.001 1.00 0.00 C ATOM 0 H LEU A 36 5.430 2.934 4.709 1.00 0.00 H new ATOM 0 HA LEU A 36 3.084 3.125 2.909 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.647 1.463 5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.140 1.476 4.456 1.00 0.00 H new ATOM 0 HG LEU A 36 4.843 0.571 3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.784 -1.644 3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.820 -1.015 4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.306 -0.974 4.031 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.673 -0.083 1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.188 0.689 1.973 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.630 1.676 1.635 1.00 0.00 H new ATOM 501 N VAL A 37 3.277 4.241 5.996 1.00 0.00 N ATOM 502 CA VAL A 37 2.705 5.206 6.921 1.00 0.00 C ATOM 503 C VAL A 37 2.709 6.592 6.273 1.00 0.00 C ATOM 504 O VAL A 37 1.829 7.408 6.539 1.00 0.00 O ATOM 505 CB VAL A 37 3.459 5.165 8.251 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.093 6.366 9.126 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.198 3.850 8.989 1.00 0.00 C ATOM 0 H VAL A 37 4.062 3.707 6.368 1.00 0.00 H new ATOM 0 HA VAL A 37 1.668 4.955 7.143 1.00 0.00 H new ATOM 0 HB VAL A 37 4.526 5.221 8.033 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.643 6.313 10.066 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.353 7.288 8.606 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.022 6.354 9.331 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.746 3.847 9.931 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.131 3.751 9.189 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.531 3.015 8.373 1.00 0.00 H new ATOM 517 N ALA A 38 3.711 6.815 5.435 1.00 0.00 N ATOM 518 CA ALA A 38 3.842 8.088 4.747 1.00 0.00 C ATOM 519 C ALA A 38 2.686 8.249 3.757 1.00 0.00 C ATOM 520 O ALA A 38 2.235 9.365 3.500 1.00 0.00 O ATOM 521 CB ALA A 38 5.209 8.161 4.064 1.00 0.00 C ATOM 0 H ALA A 38 4.440 6.135 5.217 1.00 0.00 H new ATOM 0 HA ALA A 38 3.787 8.915 5.455 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.307 9.116 3.548 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.995 8.071 4.813 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.300 7.348 3.343 1.00 0.00 H new ATOM 527 N MET A 39 2.239 7.119 3.229 1.00 0.00 N ATOM 528 CA MET A 39 1.145 7.121 2.273 1.00 0.00 C ATOM 529 C MET A 39 -0.191 7.385 2.970 1.00 0.00 C ATOM 530 O MET A 39 -1.128 7.892 2.354 1.00 0.00 O ATOM 531 CB MET A 39 1.089 5.770 1.558 1.00 0.00 C ATOM 532 CG MET A 39 2.374 5.514 0.768 1.00 0.00 C ATOM 533 SD MET A 39 2.005 5.383 -0.973 1.00 0.00 S ATOM 534 CE MET A 39 2.707 3.779 -1.319 1.00 0.00 C ATOM 0 H MET A 39 2.615 6.196 3.445 1.00 0.00 H new ATOM 0 HA MET A 39 1.321 7.918 1.550 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.942 4.974 2.288 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.233 5.746 0.884 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.083 6.325 0.938 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.849 4.597 1.117 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.563 3.538 -2.372 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.773 3.792 -1.092 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.214 3.026 -0.704 1.00 0.00 H new ATOM 544 N GLY A 40 -0.237 7.030 4.246 1.00 0.00 N ATOM 545 CA GLY A 40 -1.443 7.223 5.034 1.00 0.00 C ATOM 546 C GLY A 40 -1.919 5.901 5.640 1.00 0.00 C ATOM 547 O GLY A 40 -3.118 5.633 5.691 1.00 0.00 O ATOM 0 H GLY A 40 0.541 6.610 4.754 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.251 7.943 5.829 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.229 7.643 4.406 1.00 0.00 H new ATOM 551 N PHE A 41 -0.953 5.109 6.085 1.00 0.00 N ATOM 552 CA PHE A 41 -1.258 3.822 6.686 1.00 0.00 C ATOM 553 C PHE A 41 -0.777 3.767 8.137 1.00 0.00 C ATOM 554 O PHE A 41 0.052 4.576 8.551 1.00 0.00 O ATOM 555 CB PHE A 41 -0.513 2.762 5.873 1.00 0.00 C ATOM 556 CG PHE A 41 -1.046 2.580 4.450 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.376 2.390 4.241 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.189 2.610 3.394 1.00 0.00 C ATOM 559 CE1 PHE A 41 -2.870 2.221 2.920 1.00 0.00 C ATOM 560 CE2 PHE A 41 -0.683 2.442 2.074 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.013 2.251 1.865 1.00 0.00 C ATOM 0 H PHE A 41 0.041 5.334 6.041 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.335 3.655 6.682 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.542 3.032 5.823 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.573 1.808 6.397 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.057 2.368 5.079 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.867 2.762 3.560 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.926 2.069 2.754 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.003 2.466 1.236 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.389 2.123 0.861 1.00 0.00 H new ATOM 571 N ASP A 42 -1.318 2.805 8.870 1.00 0.00 N ATOM 572 CA ASP A 42 -0.954 2.633 10.266 1.00 0.00 C ATOM 573 C ASP A 42 0.172 1.603 10.372 1.00 0.00 C ATOM 574 O ASP A 42 0.097 0.532 9.772 1.00 0.00 O ATOM 575 CB ASP A 42 -2.140 2.122 11.086 1.00 0.00 C ATOM 576 CG ASP A 42 -2.199 2.634 12.526 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.801 3.801 12.731 1.00 0.00 O ATOM 578 OD2 ASP A 42 -2.640 1.846 13.391 1.00 0.00 O ATOM 0 H ASP A 42 -2.006 2.136 8.523 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.638 3.602 10.653 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.062 2.404 10.578 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.107 1.033 11.105 1.00 0.00 H new ATOM 583 N ARG A 43 1.190 1.963 11.140 1.00 0.00 N ATOM 584 CA ARG A 43 2.331 1.084 11.332 1.00 0.00 C ATOM 585 C ARG A 43 1.859 -0.352 11.568 1.00 0.00 C ATOM 586 O ARG A 43 2.398 -1.291 10.983 1.00 0.00 O ATOM 587 CB ARG A 43 3.181 1.536 12.521 1.00 0.00 C ATOM 588 CG ARG A 43 4.416 0.648 12.681 1.00 0.00 C ATOM 589 CD ARG A 43 5.544 1.401 13.390 1.00 0.00 C ATOM 590 NE ARG A 43 6.786 0.596 13.360 1.00 0.00 N ATOM 591 CZ ARG A 43 7.945 0.982 13.912 1.00 0.00 C ATOM 592 NH1 ARG A 43 8.027 2.163 14.541 1.00 0.00 N ATOM 593 NH2 ARG A 43 9.021 0.187 13.836 1.00 0.00 N ATOM 0 H ARG A 43 1.248 2.852 11.637 1.00 0.00 H new ATOM 0 HA ARG A 43 2.939 1.127 10.429 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.489 2.572 12.379 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.584 1.503 13.433 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.156 -0.244 13.250 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.757 0.313 11.701 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.712 2.362 12.905 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.261 1.610 14.422 1.00 0.00 H new ATOM 0 HE ARG A 43 6.758 -0.309 12.890 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.208 2.768 14.600 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.909 2.457 14.961 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.958 -0.712 13.358 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.903 0.481 14.256 1.00 0.00 H new ATOM 607 N THR A 44 0.859 -0.479 12.428 1.00 0.00 N ATOM 608 CA THR A 44 0.309 -1.785 12.748 1.00 0.00 C ATOM 609 C THR A 44 -0.186 -2.482 11.479 1.00 0.00 C ATOM 610 O THR A 44 0.092 -3.662 11.266 1.00 0.00 O ATOM 611 CB THR A 44 -0.785 -1.593 13.801 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.212 -0.680 14.733 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.035 -2.858 14.624 1.00 0.00 C ATOM 0 H THR A 44 0.416 0.301 12.913 1.00 0.00 H new ATOM 0 HA THR A 44 1.071 -2.442 13.166 1.00 0.00 H new ATOM 0 HB THR A 44 -1.711 -1.290 13.312 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.855 -0.498 15.450 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.820 -2.667 15.356 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.345 -3.667 13.963 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.119 -3.143 15.141 1.00 0.00 H new ATOM 621 N GLN A 45 -0.909 -1.723 10.669 1.00 0.00 N ATOM 622 CA GLN A 45 -1.445 -2.253 9.427 1.00 0.00 C ATOM 623 C GLN A 45 -0.306 -2.659 8.488 1.00 0.00 C ATOM 624 O GLN A 45 -0.399 -3.671 7.796 1.00 0.00 O ATOM 625 CB GLN A 45 -2.375 -1.241 8.755 1.00 0.00 C ATOM 626 CG GLN A 45 -3.580 -0.930 9.644 1.00 0.00 C ATOM 627 CD GLN A 45 -4.889 -1.082 8.867 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.555 -2.103 8.916 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.219 -0.013 8.149 1.00 0.00 N ATOM 0 H GLN A 45 -1.136 -0.745 10.849 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.034 -3.141 9.658 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.827 -0.322 8.544 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.717 -1.635 7.798 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.584 -1.599 10.504 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.498 0.086 10.031 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.616 0.810 8.153 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.075 -0.015 7.595 1.00 0.00 H new ATOM 638 N VAL A 46 0.741 -1.847 8.495 1.00 0.00 N ATOM 639 CA VAL A 46 1.896 -2.109 7.653 1.00 0.00 C ATOM 640 C VAL A 46 2.561 -3.413 8.098 1.00 0.00 C ATOM 641 O VAL A 46 2.957 -4.227 7.266 1.00 0.00 O ATOM 642 CB VAL A 46 2.848 -0.912 7.684 1.00 0.00 C ATOM 643 CG1 VAL A 46 4.053 -1.146 6.770 1.00 0.00 C ATOM 644 CG2 VAL A 46 2.117 0.379 7.308 1.00 0.00 C ATOM 0 H VAL A 46 0.814 -1.008 9.070 1.00 0.00 H new ATOM 0 HA VAL A 46 1.590 -2.238 6.615 1.00 0.00 H new ATOM 0 HB VAL A 46 3.217 -0.803 8.704 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.714 -0.280 6.810 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.595 -2.032 7.102 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.710 -1.293 5.746 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.816 1.215 7.338 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.706 0.285 6.303 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.307 0.558 8.015 1.00 0.00 H new ATOM 654 N GLU A 47 2.663 -3.571 9.410 1.00 0.00 N ATOM 655 CA GLU A 47 3.273 -4.762 9.975 1.00 0.00 C ATOM 656 C GLU A 47 2.415 -5.992 9.673 1.00 0.00 C ATOM 657 O GLU A 47 2.839 -6.884 8.940 1.00 0.00 O ATOM 658 CB GLU A 47 3.493 -4.603 11.481 1.00 0.00 C ATOM 659 CG GLU A 47 4.635 -3.626 11.768 1.00 0.00 C ATOM 660 CD GLU A 47 5.260 -3.901 13.137 1.00 0.00 C ATOM 661 OE1 GLU A 47 4.489 -3.915 14.121 1.00 0.00 O ATOM 662 OE2 GLU A 47 6.495 -4.090 13.170 1.00 0.00 O ATOM 0 H GLU A 47 2.333 -2.894 10.098 1.00 0.00 H new ATOM 0 HA GLU A 47 4.249 -4.902 9.511 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.577 -4.245 11.950 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.720 -5.573 11.923 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.396 -3.713 10.993 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.260 -2.603 11.734 1.00 0.00 H new ATOM 669 N VAL A 48 1.224 -6.001 10.254 1.00 0.00 N ATOM 670 CA VAL A 48 0.303 -7.107 10.056 1.00 0.00 C ATOM 671 C VAL A 48 0.339 -7.539 8.588 1.00 0.00 C ATOM 672 O VAL A 48 0.556 -8.711 8.288 1.00 0.00 O ATOM 673 CB VAL A 48 -1.097 -6.713 10.529 1.00 0.00 C ATOM 674 CG1 VAL A 48 -1.791 -5.816 9.501 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.942 -7.951 10.835 1.00 0.00 C ATOM 0 H VAL A 48 0.876 -5.260 10.862 1.00 0.00 H new ATOM 0 HA VAL A 48 0.604 -7.966 10.655 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.990 -6.144 11.453 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.785 -5.550 9.862 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.204 -4.909 9.354 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.879 -6.349 8.554 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.932 -7.642 11.169 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.036 -8.559 9.935 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.461 -8.535 11.619 1.00 0.00 H new ATOM 685 N ALA A 49 0.123 -6.567 7.714 1.00 0.00 N ATOM 686 CA ALA A 49 0.128 -6.832 6.285 1.00 0.00 C ATOM 687 C ALA A 49 1.477 -7.435 5.887 1.00 0.00 C ATOM 688 O ALA A 49 1.542 -8.580 5.442 1.00 0.00 O ATOM 689 CB ALA A 49 -0.181 -5.540 5.525 1.00 0.00 C ATOM 0 H ALA A 49 -0.056 -5.595 7.967 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.645 -7.555 6.026 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.177 -5.739 4.453 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.162 -5.169 5.822 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.576 -4.791 5.758 1.00 0.00 H new ATOM 695 N LEU A 50 2.520 -6.636 6.061 1.00 0.00 N ATOM 696 CA LEU A 50 3.863 -7.076 5.725 1.00 0.00 C ATOM 697 C LEU A 50 4.041 -8.533 6.159 1.00 0.00 C ATOM 698 O LEU A 50 4.812 -9.275 5.552 1.00 0.00 O ATOM 699 CB LEU A 50 4.903 -6.126 6.322 1.00 0.00 C ATOM 700 CG LEU A 50 5.112 -4.806 5.576 1.00 0.00 C ATOM 701 CD1 LEU A 50 5.799 -3.773 6.471 1.00 0.00 C ATOM 702 CD2 LEU A 50 5.875 -5.031 4.269 1.00 0.00 C ATOM 0 H LEU A 50 2.462 -5.687 6.430 1.00 0.00 H new ATOM 0 HA LEU A 50 4.016 -7.043 4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.612 -5.899 7.348 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.858 -6.649 6.370 1.00 0.00 H new ATOM 0 HG LEU A 50 4.134 -4.403 5.313 1.00 0.00 H new ATOM 0 HD11 LEU A 50 5.935 -2.845 5.917 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.181 -3.584 7.349 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.771 -4.153 6.786 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.010 -4.078 3.758 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.850 -5.467 4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.309 -5.708 3.629 1.00 0.00 H new ATOM 714 N ALA A 51 3.316 -8.898 7.206 1.00 0.00 N ATOM 715 CA ALA A 51 3.384 -10.253 7.727 1.00 0.00 C ATOM 716 C ALA A 51 2.709 -11.209 6.742 1.00 0.00 C ATOM 717 O ALA A 51 3.318 -12.181 6.299 1.00 0.00 O ATOM 718 CB ALA A 51 2.742 -10.298 9.116 1.00 0.00 C ATOM 0 H ALA A 51 2.679 -8.279 7.708 1.00 0.00 H new ATOM 0 HA ALA A 51 4.421 -10.571 7.836 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.793 -11.314 9.507 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.276 -9.624 9.786 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.699 -9.988 9.045 1.00 0.00 H new ATOM 724 N ALA A 52 1.459 -10.899 6.428 1.00 0.00 N ATOM 725 CA ALA A 52 0.695 -11.719 5.503 1.00 0.00 C ATOM 726 C ALA A 52 1.163 -11.438 4.073 1.00 0.00 C ATOM 727 O ALA A 52 0.679 -12.055 3.126 1.00 0.00 O ATOM 728 CB ALA A 52 -0.798 -11.446 5.692 1.00 0.00 C ATOM 0 H ALA A 52 0.957 -10.092 6.798 1.00 0.00 H new ATOM 0 HA ALA A 52 0.860 -12.778 5.702 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.371 -12.061 4.998 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.086 -11.689 6.715 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.003 -10.393 5.498 1.00 0.00 H new ATOM 734 N ALA A 53 2.098 -10.506 3.963 1.00 0.00 N ATOM 735 CA ALA A 53 2.636 -10.136 2.665 1.00 0.00 C ATOM 736 C ALA A 53 3.969 -10.854 2.446 1.00 0.00 C ATOM 737 O ALA A 53 4.389 -11.057 1.308 1.00 0.00 O ATOM 738 CB ALA A 53 2.774 -8.614 2.584 1.00 0.00 C ATOM 0 H ALA A 53 2.497 -9.996 4.751 1.00 0.00 H new ATOM 0 HA ALA A 53 1.960 -10.445 1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.178 -8.337 1.610 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.795 -8.152 2.716 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.447 -8.267 3.368 1.00 0.00 H new ATOM 744 N ASP A 54 4.596 -11.220 3.555 1.00 0.00 N ATOM 745 CA ASP A 54 5.872 -11.912 3.499 1.00 0.00 C ATOM 746 C ASP A 54 6.989 -10.894 3.257 1.00 0.00 C ATOM 747 O ASP A 54 7.883 -11.129 2.446 1.00 0.00 O ATOM 748 CB ASP A 54 5.900 -12.924 2.352 1.00 0.00 C ATOM 749 CG ASP A 54 6.588 -14.252 2.678 1.00 0.00 C ATOM 750 OD1 ASP A 54 6.001 -15.014 3.476 1.00 0.00 O ATOM 751 OD2 ASP A 54 7.685 -14.474 2.123 1.00 0.00 O ATOM 0 H ASP A 54 4.244 -11.050 4.497 1.00 0.00 H new ATOM 0 HA ASP A 54 6.014 -12.434 4.445 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.875 -13.129 2.043 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.405 -12.470 1.499 1.00 0.00 H new ATOM 756 N ASP A 55 6.901 -9.785 3.977 1.00 0.00 N ATOM 757 CA ASP A 55 7.892 -8.730 3.851 1.00 0.00 C ATOM 758 C ASP A 55 7.891 -8.203 2.415 1.00 0.00 C ATOM 759 O ASP A 55 8.940 -7.845 1.880 1.00 0.00 O ATOM 760 CB ASP A 55 9.296 -9.254 4.161 1.00 0.00 C ATOM 761 CG ASP A 55 10.420 -8.229 3.998 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.605 -7.435 4.946 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.068 -8.263 2.931 1.00 0.00 O ATOM 0 H ASP A 55 6.158 -9.594 4.650 1.00 0.00 H new ATOM 0 HA ASP A 55 7.636 -7.941 4.559 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.310 -9.627 5.185 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.502 -10.103 3.510 1.00 0.00 H new ATOM 768 N ASP A 56 6.702 -8.172 1.831 1.00 0.00 N ATOM 769 CA ASP A 56 6.551 -7.695 0.467 1.00 0.00 C ATOM 770 C ASP A 56 5.711 -6.416 0.469 1.00 0.00 C ATOM 771 O ASP A 56 4.514 -6.456 0.749 1.00 0.00 O ATOM 772 CB ASP A 56 5.834 -8.730 -0.402 1.00 0.00 C ATOM 773 CG ASP A 56 6.549 -9.086 -1.707 1.00 0.00 C ATOM 774 OD1 ASP A 56 6.878 -8.138 -2.451 1.00 0.00 O ATOM 775 OD2 ASP A 56 6.752 -10.300 -1.930 1.00 0.00 O ATOM 0 H ASP A 56 5.834 -8.469 2.278 1.00 0.00 H new ATOM 0 HA ASP A 56 7.546 -7.511 0.062 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.699 -9.641 0.181 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.839 -8.355 -0.641 1.00 0.00 H new ATOM 780 N LEU A 57 6.372 -5.312 0.153 1.00 0.00 N ATOM 781 CA LEU A 57 5.701 -4.024 0.115 1.00 0.00 C ATOM 782 C LEU A 57 4.622 -4.047 -0.969 1.00 0.00 C ATOM 783 O LEU A 57 3.484 -3.649 -0.726 1.00 0.00 O ATOM 784 CB LEU A 57 6.719 -2.894 -0.055 1.00 0.00 C ATOM 785 CG LEU A 57 6.861 -1.936 1.129 1.00 0.00 C ATOM 786 CD1 LEU A 57 7.858 -0.819 0.813 1.00 0.00 C ATOM 787 CD2 LEU A 57 5.499 -1.385 1.555 1.00 0.00 C ATOM 0 H LEU A 57 7.365 -5.283 -0.079 1.00 0.00 H new ATOM 0 HA LEU A 57 5.198 -3.829 1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.694 -3.337 -0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 57 6.444 -2.313 -0.936 1.00 0.00 H new ATOM 0 HG LEU A 57 7.261 -2.495 1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 57 7.941 -0.152 1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 57 8.834 -1.253 0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 57 7.511 -0.255 -0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 57 5.629 -0.707 2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 57 5.048 -0.846 0.722 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.849 -2.209 1.849 1.00 0.00 H new ATOM 799 N THR A 58 5.018 -4.518 -2.143 1.00 0.00 N ATOM 800 CA THR A 58 4.099 -4.598 -3.266 1.00 0.00 C ATOM 801 C THR A 58 2.782 -5.245 -2.832 1.00 0.00 C ATOM 802 O THR A 58 1.706 -4.710 -3.095 1.00 0.00 O ATOM 803 CB THR A 58 4.801 -5.350 -4.398 1.00 0.00 C ATOM 804 OG1 THR A 58 5.651 -4.371 -4.990 1.00 0.00 O ATOM 805 CG2 THR A 58 3.841 -5.740 -5.525 1.00 0.00 C ATOM 0 H THR A 58 5.963 -4.848 -2.341 1.00 0.00 H new ATOM 0 HA THR A 58 3.833 -3.606 -3.631 1.00 0.00 H new ATOM 0 HB THR A 58 5.276 -6.246 -3.999 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.146 -4.774 -5.733 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.390 -6.271 -6.303 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.057 -6.386 -5.128 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.391 -4.841 -5.947 1.00 0.00 H new ATOM 813 N VAL A 59 2.910 -6.388 -2.174 1.00 0.00 N ATOM 814 CA VAL A 59 1.744 -7.114 -1.700 1.00 0.00 C ATOM 815 C VAL A 59 1.141 -6.377 -0.503 1.00 0.00 C ATOM 816 O VAL A 59 -0.053 -6.082 -0.488 1.00 0.00 O ATOM 817 CB VAL A 59 2.122 -8.562 -1.382 1.00 0.00 C ATOM 818 CG1 VAL A 59 0.885 -9.384 -1.016 1.00 0.00 C ATOM 819 CG2 VAL A 59 2.879 -9.200 -2.549 1.00 0.00 C ATOM 0 H VAL A 59 3.804 -6.829 -1.958 1.00 0.00 H new ATOM 0 HA VAL A 59 0.979 -7.155 -2.475 1.00 0.00 H new ATOM 0 HB VAL A 59 2.786 -8.553 -0.517 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.182 -10.409 -0.795 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.405 -8.948 -0.140 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.186 -9.381 -1.852 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.136 -10.229 -2.297 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.250 -9.191 -3.439 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.791 -8.636 -2.743 1.00 0.00 H new ATOM 829 N ALA A 60 1.994 -6.101 0.472 1.00 0.00 N ATOM 830 CA ALA A 60 1.560 -5.404 1.671 1.00 0.00 C ATOM 831 C ALA A 60 0.686 -4.212 1.275 1.00 0.00 C ATOM 832 O ALA A 60 -0.460 -4.108 1.707 1.00 0.00 O ATOM 833 CB ALA A 60 2.784 -4.983 2.488 1.00 0.00 C ATOM 0 H ALA A 60 2.984 -6.347 0.456 1.00 0.00 H new ATOM 0 HA ALA A 60 0.958 -6.060 2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.459 -4.460 3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.356 -5.868 2.769 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.410 -4.321 1.890 1.00 0.00 H new ATOM 839 N VAL A 61 1.262 -3.343 0.457 1.00 0.00 N ATOM 840 CA VAL A 61 0.550 -2.163 -0.003 1.00 0.00 C ATOM 841 C VAL A 61 -0.888 -2.546 -0.358 1.00 0.00 C ATOM 842 O VAL A 61 -1.836 -1.923 0.117 1.00 0.00 O ATOM 843 CB VAL A 61 1.302 -1.518 -1.169 1.00 0.00 C ATOM 844 CG1 VAL A 61 0.550 -0.296 -1.698 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.731 -1.150 -0.763 1.00 0.00 C ATOM 0 H VAL A 61 2.214 -3.433 0.101 1.00 0.00 H new ATOM 0 HA VAL A 61 0.501 -1.415 0.788 1.00 0.00 H new ATOM 0 HB VAL A 61 1.361 -2.249 -1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.106 0.143 -2.526 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.438 -0.599 -2.045 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.445 0.440 -0.901 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.244 -0.693 -1.610 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.703 -0.445 0.068 1.00 0.00 H new ATOM 0 HG23 VAL A 61 3.265 -2.049 -0.457 1.00 0.00 H new ATOM 855 N GLU A 62 -1.005 -3.571 -1.190 1.00 0.00 N ATOM 856 CA GLU A 62 -2.312 -4.045 -1.615 1.00 0.00 C ATOM 857 C GLU A 62 -3.191 -4.338 -0.398 1.00 0.00 C ATOM 858 O GLU A 62 -4.387 -4.050 -0.408 1.00 0.00 O ATOM 859 CB GLU A 62 -2.183 -5.280 -2.509 1.00 0.00 C ATOM 860 CG GLU A 62 -1.407 -4.954 -3.786 1.00 0.00 C ATOM 861 CD GLU A 62 -2.290 -4.209 -4.789 1.00 0.00 C ATOM 862 OE1 GLU A 62 -2.322 -2.962 -4.701 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.913 -4.903 -5.622 1.00 0.00 O ATOM 0 H GLU A 62 -0.216 -4.086 -1.581 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.789 -3.260 -2.203 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.676 -6.076 -1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.175 -5.652 -2.767 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.536 -4.346 -3.541 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.037 -5.875 -4.236 1.00 0.00 H new ATOM 870 N ILE A 63 -2.565 -4.906 0.622 1.00 0.00 N ATOM 871 CA ILE A 63 -3.275 -5.241 1.844 1.00 0.00 C ATOM 872 C ILE A 63 -3.693 -3.953 2.556 1.00 0.00 C ATOM 873 O ILE A 63 -4.850 -3.801 2.944 1.00 0.00 O ATOM 874 CB ILE A 63 -2.435 -6.179 2.713 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.371 -7.581 2.104 1.00 0.00 C ATOM 876 CG2 ILE A 63 -2.951 -6.202 4.153 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.190 -8.372 2.669 1.00 0.00 C ATOM 0 H ILE A 63 -1.573 -5.143 0.627 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.188 -5.790 1.615 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.415 -5.795 2.743 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.300 -8.113 2.309 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.278 -7.507 1.021 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.336 -6.876 4.749 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.901 -5.198 4.574 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.984 -6.548 4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.168 -9.365 2.219 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.260 -7.850 2.442 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.298 -8.466 3.750 1.00 0.00 H new ATOM 889 N LEU A 64 -2.727 -3.058 2.706 1.00 0.00 N ATOM 890 CA LEU A 64 -2.980 -1.788 3.364 1.00 0.00 C ATOM 891 C LEU A 64 -4.142 -1.079 2.666 1.00 0.00 C ATOM 892 O LEU A 64 -5.051 -0.574 3.323 1.00 0.00 O ATOM 893 CB LEU A 64 -1.700 -0.953 3.428 1.00 0.00 C ATOM 894 CG LEU A 64 -0.651 -1.410 4.444 1.00 0.00 C ATOM 895 CD1 LEU A 64 -0.784 -0.634 5.756 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.722 -2.922 4.663 1.00 0.00 C ATOM 0 H LEU A 64 -1.768 -3.188 2.383 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.280 -1.949 4.399 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.242 -0.950 2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.973 0.077 3.656 1.00 0.00 H new ATOM 0 HG LEU A 64 0.336 -1.190 4.038 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.027 -0.978 6.461 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.645 0.430 5.565 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.775 -0.800 6.178 1.00 0.00 H new ATOM 0 HD21 LEU A 64 0.034 -3.220 5.389 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.710 -3.189 5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.540 -3.435 3.719 1.00 0.00 H new ATOM 908 N MET A 65 -4.075 -1.063 1.343 1.00 0.00 N ATOM 909 CA MET A 65 -5.110 -0.425 0.548 1.00 0.00 C ATOM 910 C MET A 65 -6.495 -0.960 0.919 1.00 0.00 C ATOM 911 O MET A 65 -7.404 -0.187 1.215 1.00 0.00 O ATOM 912 CB MET A 65 -4.845 -0.680 -0.937 1.00 0.00 C ATOM 913 CG MET A 65 -3.832 0.323 -1.493 1.00 0.00 C ATOM 914 SD MET A 65 -4.416 0.981 -3.046 1.00 0.00 S ATOM 915 CE MET A 65 -3.691 2.611 -2.984 1.00 0.00 C ATOM 0 H MET A 65 -3.319 -1.482 0.801 1.00 0.00 H new ATOM 0 HA MET A 65 -5.088 0.646 0.751 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.471 -1.694 -1.074 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.779 -0.606 -1.495 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.680 1.133 -0.779 1.00 0.00 H new ATOM 0 HG3 MET A 65 -2.866 -0.163 -1.634 1.00 0.00 H new ATOM 0 HE1 MET A 65 -3.958 3.163 -3.885 1.00 0.00 H new ATOM 0 HE2 MET A 65 -4.065 3.143 -2.109 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.606 2.525 -2.920 1.00 0.00 H new