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= -10.3! C(o=-10!,f=-25!) USER MOD Single : A 34 GLN : amide:sc= -0.0686 K(o=-0.069,f=-1.6!) 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= 0.0923 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 10.941 -0.664 9.322 1.00 0.00 N ATOM 378 CA GLU A 30 10.666 0.760 9.418 1.00 0.00 C ATOM 379 C GLU A 30 10.571 1.378 8.022 1.00 0.00 C ATOM 380 O GLU A 30 9.619 2.096 7.720 1.00 0.00 O ATOM 381 CB GLU A 30 11.730 1.468 10.260 1.00 0.00 C ATOM 382 CG GLU A 30 11.161 2.729 10.914 1.00 0.00 C ATOM 383 CD GLU A 30 12.139 3.899 10.790 1.00 0.00 C ATOM 384 OE1 GLU A 30 13.351 3.648 10.966 1.00 0.00 O ATOM 385 OE2 GLU A 30 11.653 5.019 10.521 1.00 0.00 O ATOM 0 HA GLU A 30 9.706 0.892 9.918 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.101 0.790 11.029 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.580 1.732 9.631 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.213 2.991 10.444 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.952 2.535 11.966 1.00 0.00 H new ATOM 392 N GLU A 31 11.571 1.077 7.207 1.00 0.00 N ATOM 393 CA GLU A 31 11.612 1.593 5.849 1.00 0.00 C ATOM 394 C GLU A 31 10.239 1.459 5.189 1.00 0.00 C ATOM 395 O GLU A 31 9.710 2.428 4.646 1.00 0.00 O ATOM 396 CB GLU A 31 12.689 0.885 5.025 1.00 0.00 C ATOM 397 CG GLU A 31 13.918 1.778 4.844 1.00 0.00 C ATOM 398 CD GLU A 31 14.967 1.493 5.921 1.00 0.00 C ATOM 399 OE1 GLU A 31 15.333 0.306 6.055 1.00 0.00 O ATOM 400 OE2 GLU A 31 15.378 2.469 6.584 1.00 0.00 O ATOM 0 H GLU A 31 12.360 0.482 7.461 1.00 0.00 H new ATOM 0 HA GLU A 31 11.871 2.651 5.891 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.979 -0.042 5.519 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.286 0.614 4.049 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.350 1.612 3.857 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.620 2.826 4.889 1.00 0.00 H new ATOM 407 N GLN A 32 9.701 0.251 5.256 1.00 0.00 N ATOM 408 CA GLN A 32 8.399 -0.023 4.671 1.00 0.00 C ATOM 409 C GLN A 32 7.303 0.703 5.453 1.00 0.00 C ATOM 410 O GLN A 32 6.519 1.456 4.877 1.00 0.00 O ATOM 411 CB GLN A 32 8.128 -1.527 4.614 1.00 0.00 C ATOM 412 CG GLN A 32 9.325 -2.278 4.026 1.00 0.00 C ATOM 413 CD GLN A 32 9.909 -1.526 2.828 1.00 0.00 C ATOM 414 OE1 GLN A 32 10.396 -0.413 2.939 1.00 0.00 O ATOM 415 NE2 GLN A 32 9.833 -2.194 1.680 1.00 0.00 N ATOM 0 H GLN A 32 10.143 -0.550 5.707 1.00 0.00 H new ATOM 0 HA GLN A 32 8.397 0.351 3.647 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.916 -1.900 5.616 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.242 -1.718 4.009 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.092 -2.403 4.791 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.016 -3.277 3.718 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.413 -3.123 1.657 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.195 -1.777 0.822 1.00 0.00 H new ATOM 424 N ILE A 33 7.283 0.451 6.754 1.00 0.00 N ATOM 425 CA ILE A 33 6.295 1.070 7.621 1.00 0.00 C ATOM 426 C ILE A 33 6.173 2.554 7.269 1.00 0.00 C ATOM 427 O ILE A 33 5.068 3.086 7.179 1.00 0.00 O ATOM 428 CB ILE A 33 6.636 0.812 9.090 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.455 -0.665 9.444 1.00 0.00 C ATOM 430 CG2 ILE A 33 5.822 1.725 10.010 1.00 0.00 C ATOM 431 CD1 ILE A 33 7.638 -1.180 10.267 1.00 0.00 C ATOM 0 H ILE A 33 7.935 -0.173 7.228 1.00 0.00 H new ATOM 0 HA ILE A 33 5.314 0.623 7.462 1.00 0.00 H new ATOM 0 HB ILE A 33 7.688 1.054 9.244 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.531 -0.797 10.007 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.359 -1.253 8.531 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.083 1.521 11.048 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.043 2.767 9.778 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.759 1.538 9.860 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.485 -2.232 10.506 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.557 -1.069 9.692 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.716 -0.606 11.191 1.00 0.00 H new ATOM 443 N GLN A 34 7.325 3.181 7.080 1.00 0.00 N ATOM 444 CA GLN A 34 7.361 4.594 6.740 1.00 0.00 C ATOM 445 C GLN A 34 6.881 4.806 5.303 1.00 0.00 C ATOM 446 O GLN A 34 6.151 5.756 5.023 1.00 0.00 O ATOM 447 CB GLN A 34 8.764 5.170 6.941 1.00 0.00 C ATOM 448 CG GLN A 34 9.184 5.093 8.410 1.00 0.00 C ATOM 449 CD GLN A 34 8.517 6.201 9.229 1.00 0.00 C ATOM 450 OE1 GLN A 34 8.087 7.218 8.711 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.457 5.947 10.533 1.00 0.00 N ATOM 0 H GLN A 34 8.240 2.737 7.156 1.00 0.00 H new ATOM 0 HA GLN A 34 6.686 5.127 7.410 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.478 4.622 6.326 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.786 6.207 6.607 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.913 4.120 8.819 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.268 5.181 8.487 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.837 5.075 10.901 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.031 6.625 11.165 1.00 0.00 H new ATOM 460 N LYS A 35 7.310 3.906 4.431 1.00 0.00 N ATOM 461 CA LYS A 35 6.933 3.983 3.030 1.00 0.00 C ATOM 462 C LYS A 35 5.413 3.858 2.907 1.00 0.00 C ATOM 463 O LYS A 35 4.823 4.331 1.937 1.00 0.00 O ATOM 464 CB LYS A 35 7.703 2.947 2.210 1.00 0.00 C ATOM 465 CG LYS A 35 8.850 3.602 1.436 1.00 0.00 C ATOM 466 CD LYS A 35 9.553 2.586 0.533 1.00 0.00 C ATOM 467 CE LYS A 35 10.666 1.858 1.289 1.00 0.00 C ATOM 468 NZ LYS A 35 11.989 2.407 0.919 1.00 0.00 N ATOM 0 H LYS A 35 7.915 3.120 4.667 1.00 0.00 H new ATOM 0 HA LYS A 35 7.208 4.953 2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.099 2.176 2.871 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.026 2.452 1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.464 4.424 0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.568 4.030 2.136 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.828 1.862 0.161 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.971 3.094 -0.336 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.511 1.960 2.363 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.631 0.793 1.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.733 1.902 1.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.141 2.287 -0.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.024 3.418 1.158 1.00 0.00 H new ATOM 482 N LEU A 36 4.822 3.217 3.905 1.00 0.00 N ATOM 483 CA LEU A 36 3.382 3.023 3.922 1.00 0.00 C ATOM 484 C LEU A 36 2.734 4.117 4.773 1.00 0.00 C ATOM 485 O LEU A 36 1.812 4.795 4.322 1.00 0.00 O ATOM 486 CB LEU A 36 3.037 1.604 4.378 1.00 0.00 C ATOM 487 CG LEU A 36 3.468 0.475 3.439 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.016 -0.885 3.974 1.00 0.00 C ATOM 489 CD2 LEU A 36 2.969 0.725 2.015 1.00 0.00 C ATOM 0 H LEU A 36 5.314 2.825 4.708 1.00 0.00 H new ATOM 0 HA LEU A 36 2.974 3.117 2.916 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.496 1.435 5.352 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.958 1.541 4.519 1.00 0.00 H new ATOM 0 HG LEU A 36 4.557 0.460 3.400 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.335 -1.670 3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.461 -1.057 4.954 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.930 -0.899 4.061 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.289 -0.092 1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.880 0.782 2.016 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.381 1.664 1.645 1.00 0.00 H new ATOM 501 N VAL A 37 3.242 4.254 5.989 1.00 0.00 N ATOM 502 CA VAL A 37 2.724 5.254 6.907 1.00 0.00 C ATOM 503 C VAL A 37 2.807 6.634 6.252 1.00 0.00 C ATOM 504 O VAL A 37 1.931 7.474 6.452 1.00 0.00 O ATOM 505 CB VAL A 37 3.473 5.179 8.240 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.240 6.441 9.072 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.076 3.925 9.022 1.00 0.00 C ATOM 0 H VAL A 37 4.006 3.689 6.360 1.00 0.00 H new ATOM 0 HA VAL A 37 1.674 5.062 7.128 1.00 0.00 H new ATOM 0 HB VAL A 37 4.539 5.114 8.022 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.783 6.361 10.014 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.596 7.311 8.520 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.175 6.551 9.276 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.622 3.896 9.965 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.005 3.946 9.224 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.317 3.039 8.435 1.00 0.00 H new ATOM 517 N ALA A 38 3.869 6.826 5.483 1.00 0.00 N ATOM 518 CA ALA A 38 4.078 8.090 4.797 1.00 0.00 C ATOM 519 C ALA A 38 2.944 8.315 3.795 1.00 0.00 C ATOM 520 O ALA A 38 2.559 9.453 3.533 1.00 0.00 O ATOM 521 CB ALA A 38 5.455 8.087 4.129 1.00 0.00 C ATOM 0 H ALA A 38 4.594 6.127 5.320 1.00 0.00 H new ATOM 0 HA ALA A 38 4.061 8.918 5.505 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.612 9.035 3.614 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.227 7.954 4.887 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.508 7.270 3.409 1.00 0.00 H new ATOM 527 N MET A 39 2.442 7.211 3.261 1.00 0.00 N ATOM 528 CA MET A 39 1.360 7.274 2.293 1.00 0.00 C ATOM 529 C MET A 39 0.023 7.553 2.983 1.00 0.00 C ATOM 530 O MET A 39 -0.897 8.091 2.367 1.00 0.00 O ATOM 531 CB MET A 39 1.275 5.947 1.535 1.00 0.00 C ATOM 532 CG MET A 39 2.555 5.690 0.737 1.00 0.00 C ATOM 533 SD MET A 39 2.248 5.936 -1.005 1.00 0.00 S ATOM 534 CE MET A 39 1.438 4.395 -1.397 1.00 0.00 C ATOM 0 H MET A 39 2.764 6.268 3.480 1.00 0.00 H new ATOM 0 HA MET A 39 1.566 8.088 1.598 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.111 5.131 2.239 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.419 5.963 0.861 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.345 6.362 1.074 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.905 4.673 0.913 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.176 4.381 -2.455 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.110 3.565 -1.179 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.533 4.297 -0.797 1.00 0.00 H new ATOM 544 N GLY A 40 -0.043 7.176 4.251 1.00 0.00 N ATOM 545 CA GLY A 40 -1.252 7.380 5.031 1.00 0.00 C ATOM 546 C GLY A 40 -1.770 6.055 5.595 1.00 0.00 C ATOM 547 O GLY A 40 -2.978 5.831 5.652 1.00 0.00 O ATOM 0 H GLY A 40 0.721 6.730 4.758 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.050 8.073 5.848 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.019 7.838 4.407 1.00 0.00 H new ATOM 551 N PHE A 41 -0.831 5.212 5.997 1.00 0.00 N ATOM 552 CA PHE A 41 -1.178 3.915 6.554 1.00 0.00 C ATOM 553 C PHE A 41 -0.773 3.825 8.027 1.00 0.00 C ATOM 554 O PHE A 41 0.043 4.615 8.499 1.00 0.00 O ATOM 555 CB PHE A 41 -0.401 2.864 5.758 1.00 0.00 C ATOM 556 CG PHE A 41 -0.955 2.610 4.355 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.279 2.348 4.184 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.125 2.648 3.279 1.00 0.00 C ATOM 559 CE1 PHE A 41 -2.793 2.112 2.882 1.00 0.00 C ATOM 560 CE2 PHE A 41 -0.640 2.412 1.977 1.00 0.00 C ATOM 561 CZ PHE A 41 -1.963 2.149 1.806 1.00 0.00 C ATOM 0 H PHE A 41 0.170 5.401 5.948 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.255 3.759 6.491 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.638 3.181 5.675 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.404 1.926 6.314 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.939 2.320 5.039 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.926 2.858 3.414 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.844 1.903 2.746 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.019 2.441 1.122 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.354 1.970 0.816 1.00 0.00 H new ATOM 571 N ASP A 42 -1.362 2.856 8.711 1.00 0.00 N ATOM 572 CA ASP A 42 -1.073 2.652 10.120 1.00 0.00 C ATOM 573 C ASP A 42 0.063 1.637 10.262 1.00 0.00 C ATOM 574 O ASP A 42 -0.010 0.538 9.714 1.00 0.00 O ATOM 575 CB ASP A 42 -2.294 2.102 10.859 1.00 0.00 C ATOM 576 CG ASP A 42 -2.519 2.680 12.258 1.00 0.00 C ATOM 577 OD1 ASP A 42 -2.735 3.908 12.336 1.00 0.00 O ATOM 578 OD2 ASP A 42 -2.469 1.880 13.217 1.00 0.00 O ATOM 0 H ASP A 42 -2.038 2.203 8.316 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.795 3.614 10.550 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.182 2.294 10.256 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.193 1.020 10.942 1.00 0.00 H new ATOM 583 N ARG A 43 1.086 2.041 11.000 1.00 0.00 N ATOM 584 CA ARG A 43 2.236 1.180 11.221 1.00 0.00 C ATOM 585 C ARG A 43 1.781 -0.257 11.480 1.00 0.00 C ATOM 586 O ARG A 43 2.306 -1.196 10.883 1.00 0.00 O ATOM 587 CB ARG A 43 3.068 1.667 12.409 1.00 0.00 C ATOM 588 CG ARG A 43 4.213 0.697 12.710 1.00 0.00 C ATOM 589 CD ARG A 43 5.264 1.352 13.609 1.00 0.00 C ATOM 590 NE ARG A 43 5.895 0.332 14.476 1.00 0.00 N ATOM 591 CZ ARG A 43 5.256 -0.318 15.458 1.00 0.00 C ATOM 592 NH1 ARG A 43 3.965 -0.058 15.705 1.00 0.00 N ATOM 593 NH2 ARG A 43 5.908 -1.228 16.194 1.00 0.00 N ATOM 0 H ARG A 43 1.143 2.953 11.453 1.00 0.00 H new ATOM 0 HA ARG A 43 2.853 1.213 10.323 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.472 2.656 12.194 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.431 1.767 13.288 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.820 -0.196 13.195 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.676 0.375 11.777 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.023 1.842 12.998 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.800 2.125 14.221 1.00 0.00 H new ATOM 0 HE ARG A 43 6.878 0.110 14.316 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.468 0.635 15.145 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.479 -0.553 16.453 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.891 -1.426 16.007 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.421 -1.723 16.942 1.00 0.00 H new ATOM 607 N THR A 44 0.809 -0.384 12.371 1.00 0.00 N ATOM 608 CA THR A 44 0.277 -1.692 12.717 1.00 0.00 C ATOM 609 C THR A 44 -0.187 -2.428 11.459 1.00 0.00 C ATOM 610 O THR A 44 0.237 -3.555 11.203 1.00 0.00 O ATOM 611 CB THR A 44 -0.835 -1.492 13.749 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.346 -0.449 14.588 1.00 0.00 O ATOM 613 CG2 THR A 44 -0.983 -2.689 14.690 1.00 0.00 C ATOM 0 H THR A 44 0.376 0.397 12.864 1.00 0.00 H new ATOM 0 HA THR A 44 1.044 -2.326 13.163 1.00 0.00 H new ATOM 0 HB THR A 44 -1.780 -1.316 13.235 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.006 -0.254 15.285 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.785 -2.495 15.402 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.220 -3.581 14.110 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.049 -2.845 15.230 1.00 0.00 H new ATOM 621 N GLN A 45 -1.051 -1.763 10.707 1.00 0.00 N ATOM 622 CA GLN A 45 -1.577 -2.340 9.481 1.00 0.00 C ATOM 623 C GLN A 45 -0.431 -2.742 8.550 1.00 0.00 C ATOM 624 O GLN A 45 -0.507 -3.766 7.873 1.00 0.00 O ATOM 625 CB GLN A 45 -2.535 -1.372 8.786 1.00 0.00 C ATOM 626 CG GLN A 45 -3.673 -0.959 9.723 1.00 0.00 C ATOM 627 CD GLN A 45 -4.995 -1.599 9.294 1.00 0.00 C ATOM 628 OE1 GLN A 45 -5.782 -1.026 8.559 1.00 0.00 O ATOM 629 NE2 GLN A 45 -5.194 -2.816 9.794 1.00 0.00 N ATOM 0 H GLN A 45 -1.400 -0.829 10.923 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.142 -3.236 9.737 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.989 -0.487 8.459 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.947 -1.841 7.892 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.435 -1.257 10.744 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.773 0.126 9.723 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.493 -3.238 10.404 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.047 -3.327 9.567 1.00 0.00 H new ATOM 638 N VAL A 46 0.603 -1.913 8.544 1.00 0.00 N ATOM 639 CA VAL A 46 1.762 -2.169 7.707 1.00 0.00 C ATOM 640 C VAL A 46 2.439 -3.463 8.162 1.00 0.00 C ATOM 641 O VAL A 46 2.802 -4.302 7.338 1.00 0.00 O ATOM 642 CB VAL A 46 2.702 -0.962 7.731 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.877 -1.163 6.773 1.00 0.00 C ATOM 644 CG2 VAL A 46 1.946 0.328 7.409 1.00 0.00 C ATOM 0 H VAL A 46 0.662 -1.064 9.106 1.00 0.00 H new ATOM 0 HA VAL A 46 1.460 -2.308 6.669 1.00 0.00 H new ATOM 0 HB VAL A 46 3.105 -0.871 8.740 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.530 -0.291 6.810 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.439 -2.049 7.068 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.501 -1.293 5.758 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.637 1.170 7.433 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.501 0.251 6.417 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.160 0.483 8.148 1.00 0.00 H new ATOM 654 N GLU A 47 2.590 -3.585 9.473 1.00 0.00 N ATOM 655 CA GLU A 47 3.217 -4.763 10.048 1.00 0.00 C ATOM 656 C GLU A 47 2.388 -6.011 9.738 1.00 0.00 C ATOM 657 O GLU A 47 2.834 -6.890 9.002 1.00 0.00 O ATOM 658 CB GLU A 47 3.416 -4.598 11.556 1.00 0.00 C ATOM 659 CG GLU A 47 4.538 -3.602 11.855 1.00 0.00 C ATOM 660 CD GLU A 47 5.204 -3.914 13.197 1.00 0.00 C ATOM 661 OE1 GLU A 47 4.584 -3.580 14.230 1.00 0.00 O ATOM 662 OE2 GLU A 47 6.318 -4.479 13.160 1.00 0.00 O ATOM 0 H GLU A 47 2.289 -2.887 10.153 1.00 0.00 H new ATOM 0 HA GLU A 47 4.201 -4.883 9.596 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.488 -4.254 12.013 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.653 -5.563 12.003 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.282 -3.637 11.059 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.135 -2.589 11.871 1.00 0.00 H new ATOM 669 N VAL A 48 1.196 -6.049 10.314 1.00 0.00 N ATOM 670 CA VAL A 48 0.300 -7.174 10.108 1.00 0.00 C ATOM 671 C VAL A 48 0.334 -7.585 8.634 1.00 0.00 C ATOM 672 O VAL A 48 0.576 -8.748 8.316 1.00 0.00 O ATOM 673 CB VAL A 48 -1.106 -6.821 10.598 1.00 0.00 C ATOM 674 CG1 VAL A 48 -1.840 -5.951 9.575 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.908 -8.083 10.920 1.00 0.00 C ATOM 0 H VAL A 48 0.829 -5.318 10.924 1.00 0.00 H new ATOM 0 HA VAL A 48 0.627 -8.034 10.693 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.005 -6.245 11.518 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.837 -5.714 9.947 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.283 -5.028 9.416 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.924 -6.491 8.632 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.903 -7.803 11.266 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.995 -8.697 10.024 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.398 -8.649 11.700 1.00 0.00 H new ATOM 685 N ALA A 49 0.088 -6.607 7.775 1.00 0.00 N ATOM 686 CA ALA A 49 0.088 -6.852 6.343 1.00 0.00 C ATOM 687 C ALA A 49 1.443 -7.428 5.928 1.00 0.00 C ATOM 688 O ALA A 49 1.523 -8.563 5.460 1.00 0.00 O ATOM 689 CB ALA A 49 -0.246 -5.555 5.603 1.00 0.00 C ATOM 0 H ALA A 49 -0.113 -5.644 8.043 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.676 -7.584 6.079 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.246 -5.739 4.529 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.231 -5.204 5.911 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.501 -4.797 5.842 1.00 0.00 H new ATOM 695 N LEU A 50 2.476 -6.619 6.115 1.00 0.00 N ATOM 696 CA LEU A 50 3.824 -7.034 5.766 1.00 0.00 C ATOM 697 C LEU A 50 4.021 -8.499 6.162 1.00 0.00 C ATOM 698 O LEU A 50 4.796 -9.217 5.533 1.00 0.00 O ATOM 699 CB LEU A 50 4.854 -6.086 6.384 1.00 0.00 C ATOM 700 CG LEU A 50 5.232 -4.866 5.542 1.00 0.00 C ATOM 701 CD1 LEU A 50 5.895 -3.789 6.403 1.00 0.00 C ATOM 702 CD2 LEU A 50 6.109 -5.270 4.354 1.00 0.00 C ATOM 0 H LEU A 50 2.406 -5.679 6.504 1.00 0.00 H new ATOM 0 HA LEU A 50 3.974 -6.972 4.688 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.468 -5.736 7.342 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.761 -6.653 6.594 1.00 0.00 H new ATOM 0 HG LEU A 50 4.317 -4.435 5.136 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.154 -2.933 5.780 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.205 -3.473 7.185 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.799 -4.193 6.858 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.364 -4.384 3.772 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.023 -5.739 4.719 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.566 -5.975 3.724 1.00 0.00 H new ATOM 714 N ALA A 51 3.306 -8.898 7.204 1.00 0.00 N ATOM 715 CA ALA A 51 3.393 -10.264 7.692 1.00 0.00 C ATOM 716 C ALA A 51 2.822 -11.214 6.638 1.00 0.00 C ATOM 717 O ALA A 51 3.540 -12.057 6.102 1.00 0.00 O ATOM 718 CB ALA A 51 2.664 -10.374 9.032 1.00 0.00 C ATOM 0 H ALA A 51 2.664 -8.299 7.724 1.00 0.00 H new ATOM 0 HA ALA A 51 4.432 -10.546 7.862 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.729 -11.398 9.399 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.126 -9.700 9.754 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.617 -10.102 8.900 1.00 0.00 H new ATOM 724 N ALA A 52 1.534 -11.047 6.371 1.00 0.00 N ATOM 725 CA ALA A 52 0.859 -11.880 5.391 1.00 0.00 C ATOM 726 C ALA A 52 1.376 -11.536 3.993 1.00 0.00 C ATOM 727 O ALA A 52 1.087 -12.243 3.029 1.00 0.00 O ATOM 728 CB ALA A 52 -0.654 -11.690 5.516 1.00 0.00 C ATOM 0 H ALA A 52 0.941 -10.347 6.817 1.00 0.00 H new ATOM 0 HA ALA A 52 1.072 -12.934 5.571 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.161 -12.315 4.781 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.975 -11.975 6.518 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.905 -10.644 5.338 1.00 0.00 H new ATOM 734 N ALA A 53 2.132 -10.450 3.927 1.00 0.00 N ATOM 735 CA ALA A 53 2.692 -10.003 2.663 1.00 0.00 C ATOM 736 C ALA A 53 3.977 -10.783 2.375 1.00 0.00 C ATOM 737 O ALA A 53 4.362 -10.947 1.219 1.00 0.00 O ATOM 738 CB ALA A 53 2.927 -8.492 2.713 1.00 0.00 C ATOM 0 H ALA A 53 2.370 -9.866 4.729 1.00 0.00 H new ATOM 0 HA ALA A 53 1.997 -10.198 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.347 -8.158 1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.980 -7.982 2.890 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.622 -8.258 3.520 1.00 0.00 H new ATOM 744 N ASP A 54 4.604 -11.244 3.448 1.00 0.00 N ATOM 745 CA ASP A 54 5.837 -12.002 3.325 1.00 0.00 C ATOM 746 C ASP A 54 7.012 -11.035 3.167 1.00 0.00 C ATOM 747 O ASP A 54 7.905 -11.266 2.352 1.00 0.00 O ATOM 748 CB ASP A 54 5.804 -12.912 2.095 1.00 0.00 C ATOM 749 CG ASP A 54 6.440 -14.289 2.293 1.00 0.00 C ATOM 750 OD1 ASP A 54 6.506 -14.722 3.464 1.00 0.00 O ATOM 751 OD2 ASP A 54 6.847 -14.879 1.268 1.00 0.00 O ATOM 0 H ASP A 54 4.281 -11.107 4.406 1.00 0.00 H new ATOM 0 HA ASP A 54 5.949 -12.612 4.222 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.766 -13.048 1.790 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.314 -12.407 1.274 1.00 0.00 H new ATOM 756 N ASP A 55 6.974 -9.973 3.958 1.00 0.00 N ATOM 757 CA ASP A 55 8.025 -8.970 3.915 1.00 0.00 C ATOM 758 C ASP A 55 8.026 -8.297 2.541 1.00 0.00 C ATOM 759 O ASP A 55 9.073 -7.871 2.056 1.00 0.00 O ATOM 760 CB ASP A 55 9.400 -9.604 4.132 1.00 0.00 C ATOM 761 CG ASP A 55 10.554 -8.611 4.282 1.00 0.00 C ATOM 762 OD1 ASP A 55 11.133 -8.251 3.234 1.00 0.00 O ATOM 763 OD2 ASP A 55 10.831 -8.233 5.441 1.00 0.00 O ATOM 0 H ASP A 55 6.232 -9.785 4.632 1.00 0.00 H new ATOM 0 HA ASP A 55 7.833 -8.246 4.707 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.359 -10.228 5.025 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.616 -10.264 3.292 1.00 0.00 H new ATOM 768 N ASP A 56 6.841 -8.222 1.953 1.00 0.00 N ATOM 769 CA ASP A 56 6.692 -7.608 0.645 1.00 0.00 C ATOM 770 C ASP A 56 5.925 -6.292 0.788 1.00 0.00 C ATOM 771 O ASP A 56 4.919 -6.230 1.494 1.00 0.00 O ATOM 772 CB ASP A 56 5.904 -8.514 -0.303 1.00 0.00 C ATOM 773 CG ASP A 56 6.674 -8.983 -1.539 1.00 0.00 C ATOM 774 OD1 ASP A 56 7.453 -8.160 -2.068 1.00 0.00 O ATOM 775 OD2 ASP A 56 6.467 -10.153 -1.927 1.00 0.00 O ATOM 0 H ASP A 56 5.975 -8.577 2.359 1.00 0.00 H new ATOM 0 HA ASP A 56 7.689 -7.439 0.237 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.568 -9.390 0.252 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.010 -7.982 -0.630 1.00 0.00 H new ATOM 780 N LEU A 57 6.428 -5.273 0.108 1.00 0.00 N ATOM 781 CA LEU A 57 5.802 -3.963 0.151 1.00 0.00 C ATOM 782 C LEU A 57 4.682 -3.903 -0.890 1.00 0.00 C ATOM 783 O LEU A 57 3.523 -3.672 -0.548 1.00 0.00 O ATOM 784 CB LEU A 57 6.852 -2.862 -0.012 1.00 0.00 C ATOM 785 CG LEU A 57 6.402 -1.446 0.355 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.214 -1.481 1.318 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.568 -0.627 0.912 1.00 0.00 C ATOM 0 H LEU A 57 7.262 -5.328 -0.476 1.00 0.00 H new ATOM 0 HA LEU A 57 5.343 -3.792 1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.716 -3.118 0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.187 -2.858 -1.049 1.00 0.00 H new ATOM 0 HG LEU A 57 6.065 -0.948 -0.554 1.00 0.00 H new ATOM 0 HD11 LEU A 57 4.914 -0.462 1.563 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.380 -2.002 0.848 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.501 -2.004 2.230 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.221 0.375 1.165 1.00 0.00 H new ATOM 0 HD22 LEU A 57 7.959 -1.112 1.806 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.356 -0.560 0.162 1.00 0.00 H new ATOM 799 N THR A 58 5.067 -4.115 -2.140 1.00 0.00 N ATOM 800 CA THR A 58 4.110 -4.089 -3.233 1.00 0.00 C ATOM 801 C THR A 58 2.864 -4.898 -2.870 1.00 0.00 C ATOM 802 O THR A 58 1.769 -4.607 -3.349 1.00 0.00 O ATOM 803 CB THR A 58 4.817 -4.593 -4.492 1.00 0.00 C ATOM 804 OG1 THR A 58 5.479 -3.440 -5.004 1.00 0.00 O ATOM 805 CG2 THR A 58 3.834 -4.980 -5.600 1.00 0.00 C ATOM 0 H THR A 58 6.029 -4.306 -2.420 1.00 0.00 H new ATOM 0 HA THR A 58 3.756 -3.076 -3.425 1.00 0.00 H new ATOM 0 HB THR A 58 5.438 -5.453 -4.240 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.965 -3.678 -5.821 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.387 -5.331 -6.471 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.178 -5.774 -5.243 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.236 -4.111 -5.876 1.00 0.00 H new ATOM 813 N VAL A 59 3.072 -5.898 -2.026 1.00 0.00 N ATOM 814 CA VAL A 59 1.979 -6.752 -1.593 1.00 0.00 C ATOM 815 C VAL A 59 1.275 -6.106 -0.398 1.00 0.00 C ATOM 816 O VAL A 59 0.058 -5.928 -0.412 1.00 0.00 O ATOM 817 CB VAL A 59 2.501 -8.158 -1.291 1.00 0.00 C ATOM 818 CG1 VAL A 59 1.346 -9.149 -1.128 1.00 0.00 C ATOM 819 CG2 VAL A 59 3.475 -8.626 -2.375 1.00 0.00 C ATOM 0 H VAL A 59 3.982 -6.136 -1.630 1.00 0.00 H new ATOM 0 HA VAL A 59 1.240 -6.858 -2.387 1.00 0.00 H new ATOM 0 HB VAL A 59 3.044 -8.118 -0.347 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.745 -10.141 -0.914 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.706 -8.830 -0.305 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.763 -9.183 -2.049 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.831 -9.628 -2.136 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.966 -8.642 -3.339 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.322 -7.942 -2.423 1.00 0.00 H new ATOM 829 N ALA A 60 2.071 -5.774 0.608 1.00 0.00 N ATOM 830 CA ALA A 60 1.540 -5.152 1.809 1.00 0.00 C ATOM 831 C ALA A 60 0.614 -4.000 1.414 1.00 0.00 C ATOM 832 O ALA A 60 -0.548 -3.966 1.817 1.00 0.00 O ATOM 833 CB ALA A 60 2.696 -4.692 2.699 1.00 0.00 C ATOM 0 H ALA A 60 3.080 -5.924 0.616 1.00 0.00 H new ATOM 0 HA ALA A 60 0.951 -5.867 2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.298 -4.225 3.600 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.307 -5.551 2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.308 -3.971 2.157 1.00 0.00 H new ATOM 839 N VAL A 61 1.164 -3.083 0.631 1.00 0.00 N ATOM 840 CA VAL A 61 0.401 -1.932 0.178 1.00 0.00 C ATOM 841 C VAL A 61 -0.993 -2.388 -0.257 1.00 0.00 C ATOM 842 O VAL A 61 -1.995 -1.795 0.139 1.00 0.00 O ATOM 843 CB VAL A 61 1.164 -1.202 -0.930 1.00 0.00 C ATOM 844 CG1 VAL A 61 1.438 -2.134 -2.113 1.00 0.00 C ATOM 845 CG2 VAL A 61 0.410 0.050 -1.382 1.00 0.00 C ATOM 0 H VAL A 61 2.128 -3.114 0.299 1.00 0.00 H new ATOM 0 HA VAL A 61 0.270 -1.217 0.990 1.00 0.00 H new ATOM 0 HB VAL A 61 2.124 -0.886 -0.523 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.981 -1.591 -2.886 1.00 0.00 H new ATOM 0 HG12 VAL A 61 2.035 -2.982 -1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.493 -2.494 -2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.974 0.550 -2.170 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.571 -0.234 -1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.289 0.727 -0.536 1.00 0.00 H new ATOM 855 N GLU A 62 -1.012 -3.437 -1.066 1.00 0.00 N ATOM 856 CA GLU A 62 -2.267 -3.979 -1.559 1.00 0.00 C ATOM 857 C GLU A 62 -3.171 -4.373 -0.389 1.00 0.00 C ATOM 858 O GLU A 62 -4.384 -4.177 -0.444 1.00 0.00 O ATOM 859 CB GLU A 62 -2.022 -5.171 -2.487 1.00 0.00 C ATOM 860 CG GLU A 62 -1.239 -4.745 -3.731 1.00 0.00 C ATOM 861 CD GLU A 62 -2.137 -3.989 -4.712 1.00 0.00 C ATOM 862 OE1 GLU A 62 -3.267 -4.474 -4.936 1.00 0.00 O ATOM 863 OE2 GLU A 62 -1.673 -2.943 -5.216 1.00 0.00 O ATOM 0 H GLU A 62 -0.179 -3.926 -1.392 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.771 -3.206 -2.139 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.471 -5.945 -1.953 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.976 -5.607 -2.785 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.401 -4.113 -3.439 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.820 -5.624 -4.220 1.00 0.00 H new ATOM 870 N ILE A 63 -2.545 -4.920 0.643 1.00 0.00 N ATOM 871 CA ILE A 63 -3.278 -5.342 1.824 1.00 0.00 C ATOM 872 C ILE A 63 -3.787 -4.108 2.572 1.00 0.00 C ATOM 873 O ILE A 63 -4.958 -4.043 2.945 1.00 0.00 O ATOM 874 CB ILE A 63 -2.419 -6.271 2.684 1.00 0.00 C ATOM 875 CG1 ILE A 63 -2.240 -7.633 2.011 1.00 0.00 C ATOM 876 CG2 ILE A 63 -2.996 -6.401 4.096 1.00 0.00 C ATOM 877 CD1 ILE A 63 -1.027 -8.372 2.580 1.00 0.00 C ATOM 0 H ILE A 63 -1.539 -5.081 0.685 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.153 -5.926 1.540 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.428 -5.827 2.780 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.137 -8.235 2.156 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.117 -7.498 0.936 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.366 -7.067 4.686 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.028 -5.419 4.568 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.005 -6.810 4.041 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.923 -9.337 2.084 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.128 -7.779 2.412 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.165 -8.527 3.650 1.00 0.00 H new ATOM 889 N LEU A 64 -2.883 -3.160 2.768 1.00 0.00 N ATOM 890 CA LEU A 64 -3.226 -1.932 3.465 1.00 0.00 C ATOM 891 C LEU A 64 -4.418 -1.272 2.769 1.00 0.00 C ATOM 892 O LEU A 64 -5.368 -0.848 3.425 1.00 0.00 O ATOM 893 CB LEU A 64 -2.001 -1.022 3.581 1.00 0.00 C ATOM 894 CG LEU A 64 -0.955 -1.435 4.618 1.00 0.00 C ATOM 895 CD1 LEU A 64 -1.176 -0.701 5.942 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.934 -2.954 4.801 1.00 0.00 C ATOM 0 H LEU A 64 -1.913 -3.217 2.456 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.533 -2.148 4.488 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.517 -0.972 2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.343 -0.015 3.820 1.00 0.00 H new ATOM 0 HG LEU A 64 0.027 -1.142 4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.419 -1.013 6.662 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -1.101 0.374 5.779 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.166 -0.941 6.330 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.182 -3.221 5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.913 -3.293 5.139 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.692 -3.432 3.852 1.00 0.00 H new ATOM 908 N MET A 65 -4.329 -1.206 1.448 1.00 0.00 N ATOM 909 CA MET A 65 -5.389 -0.605 0.656 1.00 0.00 C ATOM 910 C MET A 65 -6.744 -1.235 0.985 1.00 0.00 C ATOM 911 O MET A 65 -7.726 -0.526 1.203 1.00 0.00 O ATOM 912 CB MET A 65 -5.085 -0.795 -0.831 1.00 0.00 C ATOM 913 CG MET A 65 -4.067 0.238 -1.319 1.00 0.00 C ATOM 914 SD MET A 65 -4.851 1.383 -2.442 1.00 0.00 S ATOM 915 CE MET A 65 -5.137 2.755 -1.336 1.00 0.00 C ATOM 0 H MET A 65 -3.540 -1.559 0.907 1.00 0.00 H new ATOM 0 HA MET A 65 -5.437 0.458 0.893 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.699 -1.800 -1.001 1.00 0.00 H new ATOM 0 HB3 MET A 65 -6.005 -0.705 -1.408 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.648 0.778 -0.470 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.238 -0.264 -1.818 1.00 0.00 H new ATOM 0 HE1 MET A 65 -5.624 3.565 -1.879 1.00 0.00 H new ATOM 0 HE2 MET A 65 -5.776 2.433 -0.514 1.00 0.00 H new ATOM 0 HE3 MET A 65 -4.185 3.106 -0.938 1.00 0.00 H new