USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 363 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 Set 1.1: A 42 SER OG : rot 100:sc= 0.295 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -11.5! C(o=-11!,f=-18!) USER MOD Set 2.1: A 39 MET CE :methyl 152:sc= -4.99! (180deg=-6.09!) USER MOD Set 2.2: A 62 MET CE :methyl -134:sc= -2.17! (180deg=-1.54) USER MOD Single : A 29 ASN : amide:sc= -0.372 K(o=-0.37,f=-12!) USER MOD Single : A 35 GLN : amide:sc= -0.538 X(o=-0.54,f=-0.79) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 46 CYS SG : rot 125:sc= -6.41! USER MOD Single : A 47 GLN : amide:sc= -1.09 K(o=-1.1,f=-3.5!) USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0.0973 (180deg=0.0933) USER MOD Single : A 52 ASN : amide:sc= -6.42! C(o=-6.4!,f=-8.4!) USER MOD Single : A 53 THR OG1 : rot -15:sc= 0.878 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -6.61! C(o=-6.6!,f=-18!) USER MOD Single : A 63 ASN : amide:sc= -0.0401 X(o=-0.04,f=-0.31) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -6.68! C(o=-6.7!,f=-8.8!) USER MOD Single : A 69 MET CE :methyl -134:sc= -1.58 (180deg=-4.07!) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.353 -6.241 -4.373 1.00 0.00 N ATOM 351 CA ALA A 28 8.138 -4.899 -4.889 1.00 0.00 C ATOM 352 C ALA A 28 7.162 -4.960 -6.065 1.00 0.00 C ATOM 353 O ALA A 28 7.571 -5.176 -7.205 1.00 0.00 O ATOM 354 CB ALA A 28 9.481 -4.280 -5.277 1.00 0.00 C ATOM 0 HA ALA A 28 7.694 -4.261 -4.125 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.320 -3.274 -5.664 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.127 -4.232 -4.400 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.956 -4.892 -6.044 1.00 0.00 H new ATOM 360 N ASN A 29 5.890 -4.767 -5.749 1.00 0.00 N ATOM 361 CA ASN A 29 4.852 -4.797 -6.765 1.00 0.00 C ATOM 362 C ASN A 29 5.321 -4.007 -7.990 1.00 0.00 C ATOM 363 O ASN A 29 5.866 -2.913 -7.855 1.00 0.00 O ATOM 364 CB ASN A 29 3.561 -4.154 -6.254 1.00 0.00 C ATOM 365 CG ASN A 29 2.372 -4.534 -7.139 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.363 -4.314 -8.339 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.373 -5.115 -6.482 1.00 0.00 N ATOM 0 H ASN A 29 5.554 -4.589 -4.802 1.00 0.00 H new ATOM 0 HA ASN A 29 4.659 -5.839 -7.019 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.373 -4.473 -5.229 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.673 -3.070 -6.235 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.534 -5.406 -6.984 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.446 -5.270 -5.476 1.00 0.00 H new ATOM 374 N GLU A 30 5.092 -4.594 -9.155 1.00 0.00 N ATOM 375 CA GLU A 30 5.483 -3.959 -10.402 1.00 0.00 C ATOM 376 C GLU A 30 4.596 -2.744 -10.681 1.00 0.00 C ATOM 377 O GLU A 30 4.979 -1.852 -11.437 1.00 0.00 O ATOM 378 CB GLU A 30 5.432 -4.954 -11.564 1.00 0.00 C ATOM 379 CG GLU A 30 6.814 -5.554 -11.833 1.00 0.00 C ATOM 380 CD GLU A 30 7.285 -5.231 -13.252 1.00 0.00 C ATOM 381 OE1 GLU A 30 7.455 -4.025 -13.533 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.463 -6.198 -14.024 1.00 0.00 O ATOM 0 H GLU A 30 4.641 -5.502 -9.262 1.00 0.00 H new ATOM 0 HA GLU A 30 6.513 -3.617 -10.305 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.724 -5.751 -11.335 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.068 -4.453 -12.461 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.531 -5.164 -11.110 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.778 -6.635 -11.695 1.00 0.00 H new ATOM 389 N GLU A 31 3.428 -2.749 -10.057 1.00 0.00 N ATOM 390 CA GLU A 31 2.483 -1.658 -10.228 1.00 0.00 C ATOM 391 C GLU A 31 2.869 -0.476 -9.337 1.00 0.00 C ATOM 392 O GLU A 31 3.011 0.647 -9.816 1.00 0.00 O ATOM 393 CB GLU A 31 1.054 -2.121 -9.937 1.00 0.00 C ATOM 394 CG GLU A 31 0.130 -1.821 -11.120 1.00 0.00 C ATOM 395 CD GLU A 31 -1.074 -0.986 -10.677 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.538 -1.218 -9.540 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.502 -0.134 -11.486 1.00 0.00 O ATOM 0 H GLU A 31 3.114 -3.491 -9.432 1.00 0.00 H new ATOM 0 HA GLU A 31 2.520 -1.331 -11.267 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.050 -3.191 -9.729 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.681 -1.621 -9.043 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.684 -1.287 -11.892 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.214 -2.755 -11.563 1.00 0.00 H new ATOM 404 N ILE A 32 3.028 -0.771 -8.054 1.00 0.00 N ATOM 405 CA ILE A 32 3.395 0.254 -7.092 1.00 0.00 C ATOM 406 C ILE A 32 4.751 0.848 -7.477 1.00 0.00 C ATOM 407 O ILE A 32 4.967 2.051 -7.341 1.00 0.00 O ATOM 408 CB ILE A 32 3.351 -0.308 -5.669 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.039 -1.053 -5.414 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.593 0.795 -4.637 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.858 -1.350 -3.924 1.00 0.00 C ATOM 0 H ILE A 32 2.909 -1.704 -7.659 1.00 0.00 H new ATOM 0 HA ILE A 32 2.673 1.070 -7.111 1.00 0.00 H new ATOM 0 HB ILE A 32 4.159 -1.032 -5.562 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.201 -0.455 -5.774 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.031 -1.986 -5.978 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.557 0.369 -3.634 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.572 1.243 -4.806 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.823 1.560 -4.735 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.918 -1.880 -3.770 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.685 -1.968 -3.573 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.842 -0.414 -3.366 1.00 0.00 H new ATOM 423 N VAL A 33 5.630 -0.024 -7.950 1.00 0.00 N ATOM 424 CA VAL A 33 6.959 0.399 -8.356 1.00 0.00 C ATOM 425 C VAL A 33 6.861 1.198 -9.657 1.00 0.00 C ATOM 426 O VAL A 33 7.455 2.268 -9.779 1.00 0.00 O ATOM 427 CB VAL A 33 7.883 -0.815 -8.468 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.253 -0.413 -9.017 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.020 -1.527 -7.121 1.00 0.00 C ATOM 0 H VAL A 33 5.447 -1.021 -8.061 1.00 0.00 H new ATOM 0 HA VAL A 33 7.397 1.056 -7.604 1.00 0.00 H new ATOM 0 HB VAL A 33 7.432 -1.514 -9.172 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.890 -1.295 -9.086 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.133 0.027 -10.007 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.713 0.315 -8.349 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.682 -2.386 -7.229 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.436 -0.838 -6.386 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.039 -1.865 -6.787 1.00 0.00 H new ATOM 439 N ALA A 34 6.106 0.647 -10.596 1.00 0.00 N ATOM 440 CA ALA A 34 5.922 1.295 -11.884 1.00 0.00 C ATOM 441 C ALA A 34 5.317 2.684 -11.669 1.00 0.00 C ATOM 442 O ALA A 34 5.585 3.606 -12.437 1.00 0.00 O ATOM 443 CB ALA A 34 5.051 0.412 -12.780 1.00 0.00 C ATOM 0 H ALA A 34 5.615 -0.241 -10.491 1.00 0.00 H new ATOM 0 HA ALA A 34 6.880 1.427 -12.388 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.913 0.898 -13.746 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.538 -0.552 -12.925 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.080 0.260 -12.308 1.00 0.00 H new ATOM 449 N GLN A 35 4.514 2.789 -10.621 1.00 0.00 N ATOM 450 CA GLN A 35 3.869 4.050 -10.296 1.00 0.00 C ATOM 451 C GLN A 35 4.882 5.022 -9.687 1.00 0.00 C ATOM 452 O GLN A 35 4.865 6.213 -9.994 1.00 0.00 O ATOM 453 CB GLN A 35 2.683 3.832 -9.354 1.00 0.00 C ATOM 454 CG GLN A 35 1.487 3.243 -10.105 1.00 0.00 C ATOM 455 CD GLN A 35 0.180 3.898 -9.655 1.00 0.00 C ATOM 456 OE1 GLN A 35 0.059 5.109 -9.572 1.00 0.00 O ATOM 457 NE2 GLN A 35 -0.788 3.032 -9.369 1.00 0.00 N ATOM 0 H GLN A 35 4.295 2.022 -9.986 1.00 0.00 H new ATOM 0 HA GLN A 35 3.483 4.487 -11.217 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.975 3.162 -8.545 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.399 4.779 -8.896 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.620 3.387 -11.177 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.438 2.168 -9.931 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.619 2.030 -9.460 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.699 3.370 -9.059 1.00 0.00 H new ATOM 466 N LEU A 36 5.738 4.478 -8.836 1.00 0.00 N ATOM 467 CA LEU A 36 6.756 5.282 -8.182 1.00 0.00 C ATOM 468 C LEU A 36 7.846 5.640 -9.194 1.00 0.00 C ATOM 469 O LEU A 36 8.184 6.811 -9.360 1.00 0.00 O ATOM 470 CB LEU A 36 7.284 4.568 -6.936 1.00 0.00 C ATOM 471 CG LEU A 36 6.283 4.382 -5.794 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.663 3.184 -4.922 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.141 5.666 -4.974 1.00 0.00 C ATOM 0 H LEU A 36 5.748 3.490 -8.584 1.00 0.00 H new ATOM 0 HA LEU A 36 6.330 6.220 -7.827 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.652 3.586 -7.233 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.139 5.128 -6.556 1.00 0.00 H new ATOM 0 HG LEU A 36 5.306 4.168 -6.228 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.935 3.074 -4.118 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.671 2.279 -5.530 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.653 3.344 -4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.424 5.506 -4.169 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.108 5.936 -4.550 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.790 6.472 -5.618 1.00 0.00 H new ATOM 485 N VAL A 37 8.367 4.609 -9.844 1.00 0.00 N ATOM 486 CA VAL A 37 9.412 4.800 -10.835 1.00 0.00 C ATOM 487 C VAL A 37 8.962 5.856 -11.847 1.00 0.00 C ATOM 488 O VAL A 37 9.790 6.471 -12.517 1.00 0.00 O ATOM 489 CB VAL A 37 9.766 3.462 -11.486 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.788 3.652 -12.609 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.275 2.464 -10.445 1.00 0.00 C ATOM 0 H VAL A 37 8.085 3.639 -9.703 1.00 0.00 H new ATOM 0 HA VAL A 37 10.323 5.168 -10.363 1.00 0.00 H new ATOM 0 HB VAL A 37 8.857 3.053 -11.926 1.00 0.00 H new ATOM 0 HG11 VAL A 37 11.022 2.685 -13.055 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.373 4.312 -13.371 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.698 4.094 -12.202 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.520 1.521 -10.934 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.167 2.864 -9.962 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.502 2.294 -9.695 1.00 0.00 H new ATOM 501 N SER A 38 7.651 6.035 -11.925 1.00 0.00 N ATOM 502 CA SER A 38 7.082 7.006 -12.844 1.00 0.00 C ATOM 503 C SER A 38 7.021 8.382 -12.179 1.00 0.00 C ATOM 504 O SER A 38 7.322 9.394 -12.810 1.00 0.00 O ATOM 505 CB SER A 38 5.687 6.577 -13.303 1.00 0.00 C ATOM 506 OG SER A 38 5.685 6.125 -14.655 1.00 0.00 O ATOM 0 H SER A 38 6.967 5.524 -11.367 1.00 0.00 H new ATOM 0 HA SER A 38 7.724 7.062 -13.723 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.321 5.781 -12.654 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.998 7.415 -13.200 1.00 0.00 H new ATOM 0 HG SER A 38 4.777 5.859 -14.910 1.00 0.00 H new ATOM 512 N MET A 39 6.631 8.376 -10.913 1.00 0.00 N ATOM 513 CA MET A 39 6.528 9.612 -10.155 1.00 0.00 C ATOM 514 C MET A 39 7.849 10.383 -10.182 1.00 0.00 C ATOM 515 O MET A 39 7.860 11.607 -10.057 1.00 0.00 O ATOM 516 CB MET A 39 6.151 9.293 -8.707 1.00 0.00 C ATOM 517 CG MET A 39 4.642 9.082 -8.566 1.00 0.00 C ATOM 518 SD MET A 39 4.167 9.200 -6.850 1.00 0.00 S ATOM 519 CE MET A 39 3.747 7.495 -6.527 1.00 0.00 C ATOM 0 H MET A 39 6.382 7.535 -10.393 1.00 0.00 H new ATOM 0 HA MET A 39 5.757 10.233 -10.611 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.679 8.398 -8.379 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.470 10.107 -8.057 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.106 9.828 -9.152 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.364 8.105 -8.962 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.909 7.274 -5.472 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.700 7.325 -6.776 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.375 6.844 -7.135 1.00 0.00 H new ATOM 529 N GLY A 40 8.930 9.636 -10.345 1.00 0.00 N ATOM 530 CA GLY A 40 10.254 10.234 -10.390 1.00 0.00 C ATOM 531 C GLY A 40 11.131 9.709 -9.252 1.00 0.00 C ATOM 532 O GLY A 40 11.927 10.454 -8.682 1.00 0.00 O ATOM 0 H GLY A 40 8.917 8.621 -10.448 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.724 10.013 -11.348 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.170 11.318 -10.319 1.00 0.00 H new ATOM 536 N PHE A 41 10.957 8.429 -8.956 1.00 0.00 N ATOM 537 CA PHE A 41 11.724 7.796 -7.897 1.00 0.00 C ATOM 538 C PHE A 41 12.684 6.749 -8.465 1.00 0.00 C ATOM 539 O PHE A 41 12.694 6.500 -9.670 1.00 0.00 O ATOM 540 CB PHE A 41 10.721 7.101 -6.973 1.00 0.00 C ATOM 541 CG PHE A 41 10.003 8.049 -6.010 1.00 0.00 C ATOM 542 CD1 PHE A 41 10.544 8.319 -4.791 1.00 0.00 C ATOM 543 CD2 PHE A 41 8.824 8.621 -6.372 1.00 0.00 C ATOM 544 CE1 PHE A 41 9.877 9.198 -3.898 1.00 0.00 C ATOM 545 CE2 PHE A 41 8.157 9.501 -5.478 1.00 0.00 C ATOM 546 CZ PHE A 41 8.698 9.771 -4.260 1.00 0.00 C ATOM 0 H PHE A 41 10.296 7.814 -9.431 1.00 0.00 H new ATOM 0 HA PHE A 41 12.315 8.544 -7.369 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.978 6.586 -7.582 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.243 6.339 -6.395 1.00 0.00 H new ATOM 0 HD1 PHE A 41 11.481 7.865 -4.503 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.394 8.406 -7.339 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.306 9.412 -2.930 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.220 9.955 -5.766 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.192 10.440 -3.580 1.00 0.00 H new ATOM 556 N SER A 42 13.469 6.165 -7.572 1.00 0.00 N ATOM 557 CA SER A 42 14.431 5.152 -7.970 1.00 0.00 C ATOM 558 C SER A 42 13.817 3.759 -7.817 1.00 0.00 C ATOM 559 O SER A 42 13.482 3.342 -6.710 1.00 0.00 O ATOM 560 CB SER A 42 15.716 5.258 -7.146 1.00 0.00 C ATOM 561 OG SER A 42 15.859 6.541 -6.543 1.00 0.00 O ATOM 0 H SER A 42 13.458 6.374 -6.574 1.00 0.00 H new ATOM 0 HA SER A 42 14.688 5.317 -9.016 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.714 4.491 -6.371 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.575 5.061 -7.787 1.00 0.00 H new ATOM 0 HG SER A 42 15.580 6.494 -5.605 1.00 0.00 H new ATOM 567 N GLN A 43 13.687 3.077 -8.946 1.00 0.00 N ATOM 568 CA GLN A 43 13.119 1.740 -8.952 1.00 0.00 C ATOM 569 C GLN A 43 13.567 0.967 -7.710 1.00 0.00 C ATOM 570 O GLN A 43 12.739 0.559 -6.897 1.00 0.00 O ATOM 571 CB GLN A 43 13.497 0.989 -10.231 1.00 0.00 C ATOM 572 CG GLN A 43 12.829 -0.386 -10.277 1.00 0.00 C ATOM 573 CD GLN A 43 13.309 -1.189 -11.488 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.453 -1.110 -11.903 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.373 -1.963 -12.029 1.00 0.00 N ATOM 0 H GLN A 43 13.966 3.426 -9.863 1.00 0.00 H new ATOM 0 HA GLN A 43 12.033 1.828 -8.929 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.197 1.572 -11.102 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.580 0.873 -10.283 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.052 -0.934 -9.361 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.746 -0.267 -10.321 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.434 -1.982 -11.631 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.594 -2.538 -12.842 1.00 0.00 H new ATOM 584 N LEU A 44 14.875 0.790 -7.602 1.00 0.00 N ATOM 585 CA LEU A 44 15.443 0.074 -6.473 1.00 0.00 C ATOM 586 C LEU A 44 14.702 0.474 -5.196 1.00 0.00 C ATOM 587 O LEU A 44 14.192 -0.382 -4.475 1.00 0.00 O ATOM 588 CB LEU A 44 16.955 0.297 -6.402 1.00 0.00 C ATOM 589 CG LEU A 44 17.601 0.084 -5.031 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.830 -1.404 -4.758 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.891 0.896 -4.901 1.00 0.00 C ATOM 0 H LEU A 44 15.558 1.130 -8.278 1.00 0.00 H new ATOM 0 HA LEU A 44 15.308 -1.001 -6.597 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.435 -0.373 -7.116 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.168 1.315 -6.728 1.00 0.00 H new ATOM 0 HG LEU A 44 16.913 0.449 -4.269 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.290 -1.527 -3.778 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.875 -1.929 -4.779 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.488 -1.817 -5.522 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.330 0.727 -3.918 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.596 0.585 -5.672 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.667 1.956 -5.021 1.00 0.00 H new ATOM 603 N HIS A 45 14.665 1.777 -4.955 1.00 0.00 N ATOM 604 CA HIS A 45 13.995 2.301 -3.777 1.00 0.00 C ATOM 605 C HIS A 45 12.499 1.988 -3.856 1.00 0.00 C ATOM 606 O HIS A 45 11.925 1.442 -2.915 1.00 0.00 O ATOM 607 CB HIS A 45 14.280 3.795 -3.610 1.00 0.00 C ATOM 608 CG HIS A 45 15.716 4.180 -3.877 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.085 5.440 -4.314 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.868 3.458 -3.765 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.402 5.464 -4.455 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.885 4.235 -4.115 1.00 0.00 N ATOM 0 H HIS A 45 15.088 2.485 -5.555 1.00 0.00 H new ATOM 0 HA HIS A 45 14.386 1.813 -2.884 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.633 4.356 -4.285 1.00 0.00 H new ATOM 0 HB3 HIS A 45 14.017 4.093 -2.595 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.940 2.429 -3.446 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.990 6.309 -4.782 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.867 3.958 -4.128 1.00 0.00 H new ATOM 620 N CYS A 46 11.911 2.348 -4.987 1.00 0.00 N ATOM 621 CA CYS A 46 10.493 2.113 -5.201 1.00 0.00 C ATOM 622 C CYS A 46 10.163 0.699 -4.721 1.00 0.00 C ATOM 623 O CYS A 46 9.104 0.468 -4.138 1.00 0.00 O ATOM 624 CB CYS A 46 10.099 2.325 -6.665 1.00 0.00 C ATOM 625 SG CYS A 46 10.410 4.062 -7.151 1.00 0.00 S ATOM 0 H CYS A 46 12.391 2.801 -5.765 1.00 0.00 H new ATOM 0 HA CYS A 46 9.912 2.835 -4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.669 1.652 -7.305 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.046 2.082 -6.806 1.00 0.00 H new ATOM 0 HG CYS A 46 11.180 4.088 -8.198 1.00 0.00 H new ATOM 631 N GLN A 47 11.089 -0.212 -4.982 1.00 0.00 N ATOM 632 CA GLN A 47 10.910 -1.598 -4.583 1.00 0.00 C ATOM 633 C GLN A 47 10.964 -1.723 -3.059 1.00 0.00 C ATOM 634 O GLN A 47 9.998 -2.158 -2.434 1.00 0.00 O ATOM 635 CB GLN A 47 11.955 -2.498 -5.245 1.00 0.00 C ATOM 636 CG GLN A 47 11.843 -2.439 -6.770 1.00 0.00 C ATOM 637 CD GLN A 47 13.065 -3.078 -7.434 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.200 -2.863 -7.043 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.769 -3.874 -8.457 1.00 0.00 N ATOM 0 H GLN A 47 11.966 -0.017 -5.465 1.00 0.00 H new ATOM 0 HA GLN A 47 9.928 -1.929 -4.920 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.954 -2.188 -4.938 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.822 -3.526 -4.907 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.938 -2.955 -7.092 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.750 -1.402 -7.092 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.796 -4.010 -8.732 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.515 -4.348 -8.966 1.00 0.00 H new ATOM 648 N LYS A 48 12.102 -1.333 -2.506 1.00 0.00 N ATOM 649 CA LYS A 48 12.295 -1.396 -1.067 1.00 0.00 C ATOM 650 C LYS A 48 11.087 -0.770 -0.367 1.00 0.00 C ATOM 651 O LYS A 48 10.484 -1.388 0.509 1.00 0.00 O ATOM 652 CB LYS A 48 13.630 -0.759 -0.677 1.00 0.00 C ATOM 653 CG LYS A 48 14.802 -1.667 -1.052 1.00 0.00 C ATOM 654 CD LYS A 48 16.139 -1.014 -0.696 1.00 0.00 C ATOM 655 CE LYS A 48 17.264 -2.050 -0.662 1.00 0.00 C ATOM 656 NZ LYS A 48 18.048 -1.922 0.587 1.00 0.00 N ATOM 0 H LYS A 48 12.900 -0.972 -3.028 1.00 0.00 H new ATOM 0 HA LYS A 48 12.354 -2.433 -0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.737 0.204 -1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.645 -0.565 0.395 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.709 -2.620 -0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.772 -1.883 -2.120 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.375 -0.240 -1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.061 -0.524 0.275 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.845 -3.054 -0.734 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.917 -1.915 -1.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.753 -2.685 0.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.532 -1.002 0.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.410 -1.989 1.406 1.00 0.00 H new ATOM 670 N ALA A 49 10.769 0.448 -0.780 1.00 0.00 N ATOM 671 CA ALA A 49 9.644 1.164 -0.204 1.00 0.00 C ATOM 672 C ALA A 49 8.412 0.257 -0.208 1.00 0.00 C ATOM 673 O ALA A 49 7.940 -0.160 0.849 1.00 0.00 O ATOM 674 CB ALA A 49 9.414 2.463 -0.979 1.00 0.00 C ATOM 0 H ALA A 49 11.271 0.957 -1.507 1.00 0.00 H new ATOM 0 HA ALA A 49 9.851 1.435 0.831 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.570 3.000 -0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.308 3.084 -0.921 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.201 2.231 -2.022 1.00 0.00 H new ATOM 680 N ALA A 50 7.926 -0.022 -1.408 1.00 0.00 N ATOM 681 CA ALA A 50 6.758 -0.872 -1.564 1.00 0.00 C ATOM 682 C ALA A 50 6.898 -2.095 -0.655 1.00 0.00 C ATOM 683 O ALA A 50 6.066 -2.319 0.224 1.00 0.00 O ATOM 684 CB ALA A 50 6.597 -1.255 -3.036 1.00 0.00 C ATOM 0 H ALA A 50 8.320 0.326 -2.282 1.00 0.00 H new ATOM 0 HA ALA A 50 5.854 -0.341 -1.265 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.721 -1.893 -3.152 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.472 -0.353 -3.635 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.484 -1.793 -3.371 1.00 0.00 H new ATOM 690 N ILE A 51 7.956 -2.855 -0.898 1.00 0.00 N ATOM 691 CA ILE A 51 8.215 -4.049 -0.112 1.00 0.00 C ATOM 692 C ILE A 51 8.119 -3.707 1.376 1.00 0.00 C ATOM 693 O ILE A 51 7.361 -4.336 2.113 1.00 0.00 O ATOM 694 CB ILE A 51 9.553 -4.675 -0.514 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.522 -5.147 -1.969 1.00 0.00 C ATOM 696 CG2 ILE A 51 9.942 -5.800 0.447 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.856 -5.784 -2.366 1.00 0.00 C ATOM 0 H ILE A 51 8.643 -2.667 -1.628 1.00 0.00 H new ATOM 0 HA ILE A 51 7.460 -4.809 -0.314 1.00 0.00 H new ATOM 0 HB ILE A 51 10.325 -3.909 -0.441 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.716 -5.868 -2.104 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.308 -4.303 -2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 51 10.896 -6.228 0.139 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.032 -5.401 1.457 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.175 -6.574 0.430 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.808 -6.111 -3.405 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.656 -5.053 -2.252 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.055 -6.642 -1.724 1.00 0.00 H new ATOM 709 N ASN A 52 8.897 -2.711 1.773 1.00 0.00 N ATOM 710 CA ASN A 52 8.909 -2.278 3.160 1.00 0.00 C ATOM 711 C ASN A 52 7.469 -2.122 3.653 1.00 0.00 C ATOM 712 O ASN A 52 7.193 -2.293 4.839 1.00 0.00 O ATOM 713 CB ASN A 52 9.609 -0.926 3.309 1.00 0.00 C ATOM 714 CG ASN A 52 11.049 -1.104 3.795 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.334 -1.109 4.981 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.936 -1.250 2.816 1.00 0.00 N ATOM 0 H ASN A 52 9.524 -2.191 1.158 1.00 0.00 H new ATOM 0 HA ASN A 52 9.445 -3.027 3.743 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.606 -0.404 2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.058 -0.303 4.014 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.924 -1.376 3.037 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.629 -1.236 1.843 1.00 0.00 H new ATOM 723 N THR A 53 6.589 -1.798 2.717 1.00 0.00 N ATOM 724 CA THR A 53 5.184 -1.616 3.042 1.00 0.00 C ATOM 725 C THR A 53 4.338 -2.704 2.377 1.00 0.00 C ATOM 726 O THR A 53 3.204 -2.453 1.973 1.00 0.00 O ATOM 727 CB THR A 53 4.783 -0.198 2.630 1.00 0.00 C ATOM 728 OG1 THR A 53 4.848 -0.218 1.207 1.00 0.00 O ATOM 729 CG2 THR A 53 5.825 0.846 3.036 1.00 0.00 C ATOM 0 H THR A 53 6.821 -1.657 1.734 1.00 0.00 H new ATOM 0 HA THR A 53 5.009 -1.721 4.113 1.00 0.00 H new ATOM 0 HB THR A 53 3.823 0.053 3.081 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.343 -1.011 0.913 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.492 1.835 2.720 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.950 0.834 4.119 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.777 0.615 2.559 1.00 0.00 H new ATOM 737 N SER A 54 4.923 -3.889 2.283 1.00 0.00 N ATOM 738 CA SER A 54 4.238 -5.016 1.674 1.00 0.00 C ATOM 739 C SER A 54 3.417 -4.542 0.473 1.00 0.00 C ATOM 740 O SER A 54 2.375 -5.117 0.163 1.00 0.00 O ATOM 741 CB SER A 54 3.336 -5.725 2.686 1.00 0.00 C ATOM 742 OG SER A 54 3.745 -7.070 2.916 1.00 0.00 O ATOM 0 H SER A 54 5.864 -4.093 2.619 1.00 0.00 H new ATOM 0 HA SER A 54 4.989 -5.730 1.335 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.347 -5.177 3.628 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.308 -5.716 2.324 1.00 0.00 H new ATOM 0 HG SER A 54 3.145 -7.487 3.569 1.00 0.00 H new ATOM 748 N ASN A 55 3.918 -3.498 -0.171 1.00 0.00 N ATOM 749 CA ASN A 55 3.244 -2.941 -1.332 1.00 0.00 C ATOM 750 C ASN A 55 1.748 -2.817 -1.037 1.00 0.00 C ATOM 751 O ASN A 55 0.916 -3.192 -1.861 1.00 0.00 O ATOM 752 CB ASN A 55 3.412 -3.846 -2.554 1.00 0.00 C ATOM 753 CG ASN A 55 4.852 -4.348 -2.671 1.00 0.00 C ATOM 754 OD1 ASN A 55 5.728 -3.684 -3.201 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.049 -5.555 -2.147 1.00 0.00 N ATOM 0 H ASN A 55 4.783 -3.023 0.089 1.00 0.00 H new ATOM 0 HA ASN A 55 3.685 -1.967 -1.542 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.732 -4.695 -2.478 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.140 -3.299 -3.456 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.977 -5.978 -2.174 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.272 -6.058 -1.718 1.00 0.00 H new ATOM 762 N ALA A 56 1.452 -2.290 0.142 1.00 0.00 N ATOM 763 CA ALA A 56 0.070 -2.112 0.556 1.00 0.00 C ATOM 764 C ALA A 56 -0.604 -1.089 -0.359 1.00 0.00 C ATOM 765 O ALA A 56 -1.795 -1.199 -0.649 1.00 0.00 O ATOM 766 CB ALA A 56 0.028 -1.695 2.028 1.00 0.00 C ATOM 0 H ALA A 56 2.145 -1.981 0.824 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.481 -3.048 0.466 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -1.008 -1.561 2.339 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.493 -2.469 2.639 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.569 -0.757 2.156 1.00 0.00 H new ATOM 772 N GLY A 57 0.186 -0.116 -0.790 1.00 0.00 N ATOM 773 CA GLY A 57 -0.320 0.926 -1.667 1.00 0.00 C ATOM 774 C GLY A 57 0.800 1.878 -2.091 1.00 0.00 C ATOM 775 O GLY A 57 1.796 2.024 -1.384 1.00 0.00 O ATOM 0 H GLY A 57 1.173 -0.028 -0.548 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.772 0.475 -2.550 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.104 1.486 -1.158 1.00 0.00 H new ATOM 779 N VAL A 58 0.600 2.500 -3.243 1.00 0.00 N ATOM 780 CA VAL A 58 1.580 3.434 -3.770 1.00 0.00 C ATOM 781 C VAL A 58 1.942 4.452 -2.687 1.00 0.00 C ATOM 782 O VAL A 58 3.118 4.735 -2.463 1.00 0.00 O ATOM 783 CB VAL A 58 1.050 4.085 -5.049 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.984 5.199 -5.526 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.836 3.041 -6.147 1.00 0.00 C ATOM 0 H VAL A 58 -0.227 2.375 -3.827 1.00 0.00 H new ATOM 0 HA VAL A 58 2.496 2.911 -4.044 1.00 0.00 H new ATOM 0 HB VAL A 58 0.084 4.534 -4.820 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.584 5.645 -6.437 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.064 5.963 -4.753 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.971 4.784 -5.729 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.459 3.530 -7.045 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.783 2.550 -6.371 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.114 2.299 -5.807 1.00 0.00 H new ATOM 795 N GLU A 59 0.909 4.976 -2.043 1.00 0.00 N ATOM 796 CA GLU A 59 1.103 5.956 -0.989 1.00 0.00 C ATOM 797 C GLU A 59 2.013 5.390 0.103 1.00 0.00 C ATOM 798 O GLU A 59 2.917 6.074 0.580 1.00 0.00 O ATOM 799 CB GLU A 59 -0.238 6.407 -0.406 1.00 0.00 C ATOM 800 CG GLU A 59 -0.629 5.547 0.798 1.00 0.00 C ATOM 801 CD GLU A 59 -2.000 5.954 1.341 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.894 6.196 0.501 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.124 6.014 2.583 1.00 0.00 O ATOM 0 H GLU A 59 -0.065 4.740 -2.231 1.00 0.00 H new ATOM 0 HA GLU A 59 1.588 6.832 -1.420 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.175 7.453 -0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.012 6.342 -1.171 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.646 4.496 0.509 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.122 5.650 1.582 1.00 0.00 H new ATOM 810 N GLU A 60 1.743 4.144 0.466 1.00 0.00 N ATOM 811 CA GLU A 60 2.527 3.478 1.492 1.00 0.00 C ATOM 812 C GLU A 60 3.991 3.378 1.061 1.00 0.00 C ATOM 813 O GLU A 60 4.891 3.742 1.817 1.00 0.00 O ATOM 814 CB GLU A 60 1.953 2.095 1.808 1.00 0.00 C ATOM 815 CG GLU A 60 1.078 2.138 3.063 1.00 0.00 C ATOM 816 CD GLU A 60 1.488 1.047 4.054 1.00 0.00 C ATOM 817 OE1 GLU A 60 1.681 -0.098 3.591 1.00 0.00 O ATOM 818 OE2 GLU A 60 1.598 1.382 5.253 1.00 0.00 O ATOM 0 H GLU A 60 0.993 3.579 0.068 1.00 0.00 H new ATOM 0 HA GLU A 60 2.477 4.074 2.404 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.365 1.740 0.962 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.766 1.384 1.952 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.163 3.116 3.537 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.032 2.008 2.786 1.00 0.00 H new ATOM 825 N ALA A 61 4.185 2.883 -0.153 1.00 0.00 N ATOM 826 CA ALA A 61 5.525 2.731 -0.694 1.00 0.00 C ATOM 827 C ALA A 61 6.265 4.067 -0.596 1.00 0.00 C ATOM 828 O ALA A 61 7.331 4.147 0.011 1.00 0.00 O ATOM 829 CB ALA A 61 5.440 2.215 -2.132 1.00 0.00 C ATOM 0 H ALA A 61 3.436 2.582 -0.777 1.00 0.00 H new ATOM 0 HA ALA A 61 6.090 1.998 -0.118 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.445 2.101 -2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.933 1.250 -2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.881 2.926 -2.741 1.00 0.00 H new ATOM 835 N MET A 62 5.669 5.082 -1.204 1.00 0.00 N ATOM 836 CA MET A 62 6.257 6.411 -1.193 1.00 0.00 C ATOM 837 C MET A 62 6.505 6.889 0.239 1.00 0.00 C ATOM 838 O MET A 62 7.613 7.304 0.576 1.00 0.00 O ATOM 839 CB MET A 62 5.321 7.390 -1.904 1.00 0.00 C ATOM 840 CG MET A 62 6.115 8.422 -2.707 1.00 0.00 C ATOM 841 SD MET A 62 5.150 9.909 -2.914 1.00 0.00 S ATOM 842 CE MET A 62 3.575 9.196 -3.360 1.00 0.00 C ATOM 0 H MET A 62 4.785 5.011 -1.708 1.00 0.00 H new ATOM 0 HA MET A 62 7.214 6.368 -1.713 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.653 6.842 -2.569 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.695 7.898 -1.171 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.049 8.653 -2.195 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.379 8.012 -3.682 1.00 0.00 H new ATOM 0 HE1 MET A 62 3.164 9.729 -4.217 1.00 0.00 H new ATOM 0 HE2 MET A 62 3.711 8.146 -3.617 1.00 0.00 H new ATOM 0 HE3 MET A 62 2.887 9.277 -2.518 1.00 0.00 H new ATOM 852 N ASN A 63 5.454 6.816 1.043 1.00 0.00 N ATOM 853 CA ASN A 63 5.544 7.236 2.431 1.00 0.00 C ATOM 854 C ASN A 63 6.852 6.718 3.033 1.00 0.00 C ATOM 855 O ASN A 63 7.543 7.446 3.744 1.00 0.00 O ATOM 856 CB ASN A 63 4.387 6.667 3.255 1.00 0.00 C ATOM 857 CG ASN A 63 3.573 7.788 3.905 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.103 8.777 4.384 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.260 7.579 3.895 1.00 0.00 N ATOM 0 H ASN A 63 4.536 6.472 0.760 1.00 0.00 H new ATOM 0 HA ASN A 63 5.504 8.325 2.456 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.740 6.067 2.615 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.777 6.002 4.026 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.631 8.269 4.305 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.882 6.729 3.477 1.00 0.00 H new ATOM 866 N TRP A 64 7.151 5.464 2.727 1.00 0.00 N ATOM 867 CA TRP A 64 8.364 4.841 3.229 1.00 0.00 C ATOM 868 C TRP A 64 9.560 5.571 2.616 1.00 0.00 C ATOM 869 O TRP A 64 10.529 5.875 3.310 1.00 0.00 O ATOM 870 CB TRP A 64 8.368 3.339 2.940 1.00 0.00 C ATOM 871 CG TRP A 64 9.585 2.600 3.500 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.679 1.916 4.648 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.888 2.500 2.886 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.941 1.384 4.818 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.699 1.750 3.712 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.364 3.025 1.671 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.035 1.457 3.415 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.702 2.723 1.389 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.532 1.970 2.211 1.00 0.00 C ATOM 0 H TRP A 64 6.575 4.863 2.138 1.00 0.00 H new ATOM 0 HA TRP A 64 8.422 4.929 4.314 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.464 2.897 3.358 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.328 3.187 1.861 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.869 1.796 5.352 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.259 0.825 5.610 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.747 3.614 1.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.649 0.867 4.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.118 3.102 0.467 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.555 1.782 1.922 1.00 0.00 H new ATOM 890 N LEU A 65 9.453 5.833 1.321 1.00 0.00 N ATOM 891 CA LEU A 65 10.514 6.522 0.606 1.00 0.00 C ATOM 892 C LEU A 65 10.729 7.902 1.229 1.00 0.00 C ATOM 893 O LEU A 65 11.866 8.336 1.407 1.00 0.00 O ATOM 894 CB LEU A 65 10.210 6.564 -0.893 1.00 0.00 C ATOM 895 CG LEU A 65 10.502 5.281 -1.673 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.278 4.836 -2.476 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.739 5.447 -2.558 1.00 0.00 C ATOM 0 H LEU A 65 8.647 5.580 0.749 1.00 0.00 H new ATOM 0 HA LEU A 65 11.454 5.979 0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.157 6.813 -1.023 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.786 7.375 -1.338 1.00 0.00 H new ATOM 0 HG LEU A 65 10.722 4.489 -0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.513 3.922 -3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.446 4.650 -1.797 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.002 5.619 -3.183 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.924 4.521 -3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.572 6.257 -3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.603 5.682 -1.936 1.00 0.00 H new ATOM 909 N LEU A 66 9.619 8.554 1.543 1.00 0.00 N ATOM 910 CA LEU A 66 9.672 9.877 2.143 1.00 0.00 C ATOM 911 C LEU A 66 10.321 9.780 3.525 1.00 0.00 C ATOM 912 O LEU A 66 10.663 10.797 4.127 1.00 0.00 O ATOM 913 CB LEU A 66 8.281 10.514 2.160 1.00 0.00 C ATOM 914 CG LEU A 66 7.524 10.506 0.830 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.111 11.068 1.001 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.309 11.250 -0.252 1.00 0.00 C ATOM 0 H LEU A 66 8.678 8.191 1.393 1.00 0.00 H new ATOM 0 HA LEU A 66 10.294 10.542 1.544 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.675 9.996 2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.380 11.547 2.493 1.00 0.00 H new ATOM 0 HG LEU A 66 7.422 9.472 0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.594 11.051 0.041 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.562 10.459 1.720 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.169 12.094 1.364 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.749 11.229 -1.187 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.463 12.284 0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.275 10.767 -0.397 1.00 0.00 H new ATOM 928 N SER A 67 10.472 8.548 3.988 1.00 0.00 N ATOM 929 CA SER A 67 11.074 8.305 5.288 1.00 0.00 C ATOM 930 C SER A 67 12.408 7.574 5.119 1.00 0.00 C ATOM 931 O SER A 67 13.204 7.504 6.054 1.00 0.00 O ATOM 932 CB SER A 67 10.136 7.497 6.187 1.00 0.00 C ATOM 933 OG SER A 67 9.072 8.293 6.701 1.00 0.00 O ATOM 0 H SER A 67 10.188 7.707 3.486 1.00 0.00 H new ATOM 0 HA SER A 67 11.253 9.268 5.767 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.723 6.661 5.622 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.704 7.073 7.015 1.00 0.00 H new ATOM 0 HG SER A 67 8.495 7.741 7.268 1.00 0.00 H new ATOM 939 N HIS A 68 12.610 7.049 3.919 1.00 0.00 N ATOM 940 CA HIS A 68 13.834 6.326 3.616 1.00 0.00 C ATOM 941 C HIS A 68 14.465 6.898 2.345 1.00 0.00 C ATOM 942 O HIS A 68 15.116 6.175 1.592 1.00 0.00 O ATOM 943 CB HIS A 68 13.567 4.823 3.521 1.00 0.00 C ATOM 944 CG HIS A 68 13.353 4.152 4.857 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.073 3.042 5.262 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.493 4.446 5.874 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.657 2.692 6.471 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.678 3.563 6.848 1.00 0.00 N ATOM 0 H HIS A 68 11.947 7.110 3.146 1.00 0.00 H new ATOM 0 HA HIS A 68 14.550 6.458 4.427 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.687 4.659 2.899 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.408 4.346 3.017 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.800 2.573 4.722 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.782 5.259 5.885 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.028 1.863 7.055 1.00 0.00 H new ATOM 956 N MET A 69 14.252 8.190 2.146 1.00 0.00 N ATOM 957 CA MET A 69 14.792 8.867 0.979 1.00 0.00 C ATOM 958 C MET A 69 16.250 9.270 1.205 1.00 0.00 C ATOM 959 O MET A 69 17.088 9.108 0.319 1.00 0.00 O ATOM 960 CB MET A 69 13.958 10.114 0.680 1.00 0.00 C ATOM 961 CG MET A 69 13.100 9.912 -0.571 1.00 0.00 C ATOM 962 SD MET A 69 14.047 10.306 -2.031 1.00 0.00 S ATOM 963 CE MET A 69 13.090 9.442 -3.265 1.00 0.00 C ATOM 0 H MET A 69 13.713 8.787 2.773 1.00 0.00 H new ATOM 0 HA MET A 69 14.751 8.181 0.133 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.317 10.340 1.532 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.616 10.971 0.539 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.752 8.880 -0.621 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.214 10.545 -0.520 1.00 0.00 H new ATOM 0 HE1 MET A 69 13.759 8.882 -3.918 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.401 8.754 -2.775 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.524 10.162 -3.856 1.00 0.00 H new ATOM 973 N ASP A 70 16.509 9.788 2.397 1.00 0.00 N ATOM 974 CA ASP A 70 17.852 10.216 2.751 1.00 0.00 C ATOM 975 C ASP A 70 18.475 9.192 3.702 1.00 0.00 C ATOM 976 O ASP A 70 18.892 9.537 4.806 1.00 0.00 O ATOM 977 CB ASP A 70 17.829 11.570 3.464 1.00 0.00 C ATOM 978 CG ASP A 70 17.024 11.601 4.766 1.00 0.00 C ATOM 979 OD1 ASP A 70 15.779 11.588 4.664 1.00 0.00 O ATOM 980 OD2 ASP A 70 17.674 11.638 5.833 1.00 0.00 O ATOM 0 H ASP A 70 15.812 9.921 3.130 1.00 0.00 H new ATOM 0 HA ASP A 70 18.431 10.302 1.832 1.00 0.00 H new ATOM 0 HB2 ASP A 70 18.855 11.867 3.681 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.419 12.316 2.783 1.00 0.00 H new ATOM 985 N ASP A 71 18.519 7.952 3.238 1.00 0.00 N ATOM 986 CA ASP A 71 19.084 6.875 4.032 1.00 0.00 C ATOM 987 C ASP A 71 20.164 6.159 3.219 1.00 0.00 C ATOM 988 O ASP A 71 20.145 6.193 1.990 1.00 0.00 O ATOM 989 CB ASP A 71 18.014 5.846 4.406 1.00 0.00 C ATOM 990 CG ASP A 71 17.505 5.937 5.846 1.00 0.00 C ATOM 991 OD1 ASP A 71 17.576 7.053 6.404 1.00 0.00 O ATOM 992 OD2 ASP A 71 17.057 4.887 6.357 1.00 0.00 O ATOM 0 H ASP A 71 18.172 7.669 2.321 1.00 0.00 H new ATOM 0 HA ASP A 71 19.500 7.310 4.941 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.167 5.962 3.729 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.419 4.847 4.242 1.00 0.00 H new ATOM 997 N PRO A 72 21.105 5.511 3.957 1.00 0.00 N ATOM 998 CA PRO A 72 22.191 4.789 3.318 1.00 0.00 C ATOM 999 C PRO A 72 21.697 3.467 2.725 1.00 0.00 C ATOM 1000 O PRO A 72 22.218 3.004 1.712 1.00 0.00 O ATOM 1001 CB PRO A 72 23.232 4.597 4.409 1.00 0.00 C ATOM 1002 CG PRO A 72 22.500 4.805 5.725 1.00 0.00 C ATOM 1003 CD PRO A 72 21.159 5.450 5.415 1.00 0.00 C ATOM 0 HA PRO A 72 22.615 5.330 2.472 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.671 3.600 4.359 1.00 0.00 H new ATOM 0 HB3 PRO A 72 24.049 5.310 4.299 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.357 3.853 6.237 1.00 0.00 H new ATOM 0 HG3 PRO A 72 23.084 5.440 6.391 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.334 4.862 5.818 1.00 0.00 H new ATOM 0 HD3 PRO A 72 21.086 6.444 5.856 1.00 0.00 H new ATOM 1011 N ASP A 73 20.697 2.898 3.382 1.00 0.00 N ATOM 1012 CA ASP A 73 20.126 1.640 2.933 1.00 0.00 C ATOM 1013 C ASP A 73 19.483 1.838 1.559 1.00 0.00 C ATOM 1014 O ASP A 73 19.581 0.970 0.693 1.00 0.00 O ATOM 1015 CB ASP A 73 19.042 1.151 3.896 1.00 0.00 C ATOM 1016 CG ASP A 73 19.323 1.421 5.376 1.00 0.00 C ATOM 1017 OD1 ASP A 73 20.513 1.624 5.700 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.341 1.419 6.149 1.00 0.00 O ATOM 0 H ASP A 73 20.268 3.285 4.222 1.00 0.00 H new ATOM 0 HA ASP A 73 20.928 0.903 2.889 1.00 0.00 H new ATOM 0 HB2 ASP A 73 18.098 1.626 3.628 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.910 0.078 3.756 1.00 0.00 H new ATOM 1023 N ILE A 74 18.841 2.986 1.401 1.00 0.00 N ATOM 1024 CA ILE A 74 18.182 3.309 0.147 1.00 0.00 C ATOM 1025 C ILE A 74 19.126 2.995 -1.015 1.00 0.00 C ATOM 1026 O ILE A 74 18.677 2.732 -2.130 1.00 0.00 O ATOM 1027 CB ILE A 74 17.683 4.755 0.161 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.388 4.896 -0.641 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.769 5.715 -0.330 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.247 4.117 0.017 1.00 0.00 C ATOM 0 H ILE A 74 18.763 3.704 2.121 1.00 0.00 H new ATOM 0 HA ILE A 74 17.294 2.691 0.013 1.00 0.00 H new ATOM 0 HB ILE A 74 17.455 5.027 1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.117 5.949 -0.718 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.544 4.532 -1.656 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.388 6.736 -0.310 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.641 5.640 0.319 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.052 5.453 -1.350 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.338 4.234 -0.574 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.511 3.061 0.071 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.078 4.500 1.023 1.00 0.00 H new ATOM 1042 N ASP A 75 20.416 3.034 -0.715 1.00 0.00 N ATOM 1043 CA ASP A 75 21.427 2.757 -1.721 1.00 0.00 C ATOM 1044 C ASP A 75 21.751 1.262 -1.715 1.00 0.00 C ATOM 1045 O ASP A 75 21.991 0.671 -2.766 1.00 0.00 O ATOM 1046 CB ASP A 75 22.719 3.522 -1.429 1.00 0.00 C ATOM 1047 CG ASP A 75 22.562 5.040 -1.324 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.994 5.620 -2.275 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.013 5.588 -0.294 1.00 0.00 O ATOM 0 H ASP A 75 20.784 3.253 0.211 1.00 0.00 H new ATOM 0 HA ASP A 75 21.034 3.069 -2.688 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.141 3.150 -0.495 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.441 3.300 -2.215 1.00 0.00 H new ATOM 1054 N ALA A 76 21.746 0.693 -0.518 1.00 0.00 N ATOM 1055 CA ALA A 76 22.036 -0.722 -0.361 1.00 0.00 C ATOM 1056 C ALA A 76 21.131 -1.530 -1.292 1.00 0.00 C ATOM 1057 O ALA A 76 19.981 -1.159 -1.522 1.00 0.00 O ATOM 1058 CB ALA A 76 21.865 -1.118 1.107 1.00 0.00 C ATOM 0 H ALA A 76 21.546 1.186 0.352 1.00 0.00 H new ATOM 0 HA ALA A 76 23.068 -0.935 -0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 76 22.082 -2.180 1.225 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.551 -0.536 1.723 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.840 -0.921 1.420 1.00 0.00 H new ATOM 1064 N PRO A 77 21.699 -2.649 -1.817 1.00 0.00 N ATOM 1065 CA PRO A 77 20.956 -3.513 -2.718 1.00 0.00 C ATOM 1066 C PRO A 77 19.930 -4.351 -1.953 1.00 0.00 C ATOM 1067 O PRO A 77 20.096 -4.606 -0.761 1.00 0.00 O ATOM 1068 CB PRO A 77 22.012 -4.357 -3.414 1.00 0.00 C ATOM 1069 CG PRO A 77 23.257 -4.264 -2.547 1.00 0.00 C ATOM 1070 CD PRO A 77 23.059 -3.119 -1.567 1.00 0.00 C ATOM 0 HA PRO A 77 20.368 -2.955 -3.446 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.682 -5.391 -3.514 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.208 -3.986 -4.420 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.421 -5.200 -2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.139 -4.091 -3.163 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.179 -3.454 -0.537 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.789 -2.326 -1.731 1.00 0.00 H new ATOM 1078 N ILE A 78 18.892 -4.757 -2.669 1.00 0.00 N ATOM 1079 CA ILE A 78 17.839 -5.561 -2.072 1.00 0.00 C ATOM 1080 C ILE A 78 18.342 -6.993 -1.883 1.00 0.00 C ATOM 1081 O ILE A 78 18.281 -7.536 -0.781 1.00 0.00 O ATOM 1082 CB ILE A 78 16.556 -5.463 -2.900 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.962 -4.055 -2.828 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.548 -6.534 -2.477 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.981 -3.814 -3.977 1.00 0.00 C ATOM 0 H ILE A 78 18.758 -4.544 -3.657 1.00 0.00 H new ATOM 0 HA ILE A 78 17.582 -5.180 -1.083 1.00 0.00 H new ATOM 0 HB ILE A 78 16.808 -5.652 -3.944 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.451 -3.920 -1.875 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.763 -3.316 -2.868 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.645 -6.443 -3.081 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.984 -7.522 -2.624 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.296 -6.401 -1.425 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.573 -2.806 -3.902 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.501 -3.925 -4.929 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.169 -4.539 -3.920 1.00 0.00 H new