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 92:sc= 0.189 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -12.3! C(o=-12!,f=-19!) USER MOD Single : A 29 ASN : amide:sc= -1.05 K(o=-1,f=-13!) USER MOD Single : A 35 GLN : amide:sc= -4.77! C(o=-4.8!,f=-5.8!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 157:sc= -6.19! (180deg=-7.85!) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 46 CYS SG : rot 130:sc= -7.77! USER MOD Single : A 47 GLN : amide:sc= -0.368 X(o=-0.37,f=-0.12) USER MOD Single : A 48 LYS NZ :NH3+ 172:sc= 0.0317 (180deg=0.0215) USER MOD Single : A 52 ASN : amide:sc= -6.43! C(o=-6.4!,f=-7.1!) USER MOD Single : A 53 THR OG1 : rot -3:sc= 0.824 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -3.55! C(o=-3.5!,f=-4.9!) USER MOD Single : A 62 MET CE :methyl -142:sc= -7.63! (180deg=-9.91!) USER MOD Single : A 63 ASN : amide:sc= -0.303 K(o=-0.3,f=-1.3!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -7.67! C(o=-7.7!,f=-9.7!) USER MOD Single : A 69 MET CE :methyl -147:sc= -0.287 (180deg=-1.86) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.324 -6.275 -4.421 1.00 0.00 N ATOM 351 CA ALA A 28 8.100 -4.898 -4.827 1.00 0.00 C ATOM 352 C ALA A 28 7.082 -4.867 -5.969 1.00 0.00 C ATOM 353 O ALA A 28 7.452 -4.973 -7.138 1.00 0.00 O ATOM 354 CB ALA A 28 9.433 -4.257 -5.216 1.00 0.00 C ATOM 0 HA ALA A 28 7.688 -4.317 -4.002 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.265 -3.224 -5.521 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.110 -4.278 -4.362 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.876 -4.812 -6.043 1.00 0.00 H new ATOM 360 N ASN A 29 5.821 -4.720 -5.591 1.00 0.00 N ATOM 361 CA ASN A 29 4.747 -4.673 -6.569 1.00 0.00 C ATOM 362 C ASN A 29 5.213 -3.883 -7.794 1.00 0.00 C ATOM 363 O ASN A 29 5.686 -2.754 -7.666 1.00 0.00 O ATOM 364 CB ASN A 29 3.512 -3.975 -5.998 1.00 0.00 C ATOM 365 CG ASN A 29 2.272 -4.276 -6.843 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.220 -4.011 -8.032 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.279 -4.843 -6.163 1.00 0.00 N ATOM 0 H ASN A 29 5.519 -4.632 -4.621 1.00 0.00 H new ATOM 0 HA ASN A 29 4.490 -5.698 -6.837 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.346 -4.304 -4.972 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.681 -2.899 -5.964 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.408 -5.083 -6.637 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.389 -5.038 -5.168 1.00 0.00 H new ATOM 374 N GLU A 30 5.063 -4.507 -8.953 1.00 0.00 N ATOM 375 CA GLU A 30 5.463 -3.876 -10.200 1.00 0.00 C ATOM 376 C GLU A 30 4.561 -2.677 -10.500 1.00 0.00 C ATOM 377 O GLU A 30 4.971 -1.744 -11.190 1.00 0.00 O ATOM 378 CB GLU A 30 5.442 -4.880 -11.354 1.00 0.00 C ATOM 379 CG GLU A 30 6.725 -5.714 -11.377 1.00 0.00 C ATOM 380 CD GLU A 30 7.257 -5.862 -12.804 1.00 0.00 C ATOM 381 OE1 GLU A 30 7.132 -4.875 -13.561 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.778 -6.957 -13.105 1.00 0.00 O ATOM 0 H GLU A 30 4.670 -5.443 -9.055 1.00 0.00 H new ATOM 0 HA GLU A 30 6.487 -3.518 -10.092 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.578 -5.537 -11.254 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.331 -4.350 -12.300 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.481 -5.242 -10.750 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.530 -6.699 -10.954 1.00 0.00 H new ATOM 389 N GLU A 31 3.349 -2.740 -9.968 1.00 0.00 N ATOM 390 CA GLU A 31 2.386 -1.671 -10.171 1.00 0.00 C ATOM 391 C GLU A 31 2.739 -0.466 -9.297 1.00 0.00 C ATOM 392 O GLU A 31 2.752 0.668 -9.773 1.00 0.00 O ATOM 393 CB GLU A 31 0.963 -2.155 -9.889 1.00 0.00 C ATOM 394 CG GLU A 31 0.031 -1.830 -11.059 1.00 0.00 C ATOM 395 CD GLU A 31 -1.167 -1.002 -10.592 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.662 -1.295 -9.482 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.562 -0.094 -11.355 1.00 0.00 O ATOM 0 H GLU A 31 3.012 -3.515 -9.397 1.00 0.00 H new ATOM 0 HA GLU A 31 2.429 -1.362 -11.216 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.969 -3.231 -9.712 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.589 -1.685 -8.980 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.580 -1.282 -11.825 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.318 -2.755 -11.518 1.00 0.00 H new ATOM 404 N ILE A 32 3.017 -0.752 -8.034 1.00 0.00 N ATOM 405 CA ILE A 32 3.369 0.294 -7.089 1.00 0.00 C ATOM 406 C ILE A 32 4.715 0.903 -7.487 1.00 0.00 C ATOM 407 O ILE A 32 4.904 2.115 -7.394 1.00 0.00 O ATOM 408 CB ILE A 32 3.337 -0.244 -5.657 1.00 0.00 C ATOM 409 CG1 ILE A 32 1.999 -0.922 -5.356 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.660 0.861 -4.649 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.905 -1.317 -3.881 1.00 0.00 C ATOM 0 H ILE A 32 3.006 -1.694 -7.643 1.00 0.00 H new ATOM 0 HA ILE A 32 2.633 1.098 -7.119 1.00 0.00 H new ATOM 0 HB ILE A 32 4.112 -1.004 -5.560 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.181 -0.248 -5.609 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.887 -1.808 -5.981 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.631 0.452 -3.639 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.655 1.258 -4.851 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.925 1.661 -4.738 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.944 -1.797 -3.693 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.711 -2.010 -3.638 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.993 -0.426 -3.259 1.00 0.00 H new ATOM 423 N VAL A 33 5.616 0.034 -7.923 1.00 0.00 N ATOM 424 CA VAL A 33 6.939 0.472 -8.336 1.00 0.00 C ATOM 425 C VAL A 33 6.830 1.230 -9.660 1.00 0.00 C ATOM 426 O VAL A 33 7.380 2.321 -9.802 1.00 0.00 O ATOM 427 CB VAL A 33 7.887 -0.727 -8.409 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.200 -0.346 -9.094 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.143 -1.309 -7.017 1.00 0.00 C ATOM 0 H VAL A 33 5.456 -0.970 -7.999 1.00 0.00 H new ATOM 0 HA VAL A 33 7.361 1.159 -7.602 1.00 0.00 H new ATOM 0 HB VAL A 33 7.407 -1.498 -9.011 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.856 -1.216 -9.133 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.995 -0.001 -10.107 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.687 0.450 -8.531 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.820 -2.160 -7.097 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.592 -0.547 -6.381 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.199 -1.636 -6.580 1.00 0.00 H new ATOM 439 N ALA A 34 6.117 0.621 -10.597 1.00 0.00 N ATOM 440 CA ALA A 34 5.930 1.225 -11.905 1.00 0.00 C ATOM 441 C ALA A 34 5.398 2.649 -11.733 1.00 0.00 C ATOM 442 O ALA A 34 5.689 3.527 -12.545 1.00 0.00 O ATOM 443 CB ALA A 34 4.994 0.350 -12.742 1.00 0.00 C ATOM 0 H ALA A 34 5.662 -0.284 -10.476 1.00 0.00 H new ATOM 0 HA ALA A 34 6.879 1.290 -12.437 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.853 0.803 -13.723 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.431 -0.642 -12.859 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.030 0.265 -12.240 1.00 0.00 H new ATOM 449 N GLN A 35 4.628 2.835 -10.671 1.00 0.00 N ATOM 450 CA GLN A 35 4.053 4.138 -10.383 1.00 0.00 C ATOM 451 C GLN A 35 5.120 5.074 -9.812 1.00 0.00 C ATOM 452 O GLN A 35 5.245 6.217 -10.248 1.00 0.00 O ATOM 453 CB GLN A 35 2.865 4.013 -9.427 1.00 0.00 C ATOM 454 CG GLN A 35 1.613 3.539 -10.168 1.00 0.00 C ATOM 455 CD GLN A 35 0.451 3.318 -9.196 1.00 0.00 C ATOM 456 OE1 GLN A 35 -0.129 4.248 -8.661 1.00 0.00 O ATOM 457 NE2 GLN A 35 0.147 2.038 -9.000 1.00 0.00 N ATOM 0 H GLN A 35 4.389 2.105 -10.000 1.00 0.00 H new ATOM 0 HA GLN A 35 3.684 4.565 -11.315 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.108 3.311 -8.629 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.670 4.976 -8.955 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.329 4.277 -10.918 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.829 2.612 -10.699 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.674 1.309 -9.481 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.613 1.785 -8.369 1.00 0.00 H new ATOM 466 N LEU A 36 5.861 4.554 -8.844 1.00 0.00 N ATOM 467 CA LEU A 36 6.913 5.330 -8.209 1.00 0.00 C ATOM 468 C LEU A 36 7.994 5.657 -9.241 1.00 0.00 C ATOM 469 O LEU A 36 8.353 6.819 -9.422 1.00 0.00 O ATOM 470 CB LEU A 36 7.444 4.601 -6.973 1.00 0.00 C ATOM 471 CG LEU A 36 6.421 4.316 -5.871 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.891 3.174 -4.969 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.107 5.584 -5.074 1.00 0.00 C ATOM 0 H LEU A 36 5.754 3.606 -8.484 1.00 0.00 H new ATOM 0 HA LEU A 36 6.520 6.280 -7.847 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.877 3.653 -7.293 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.253 5.193 -6.546 1.00 0.00 H new ATOM 0 HG LEU A 36 5.492 3.993 -6.342 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.146 2.992 -4.195 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.023 2.271 -5.565 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.839 3.444 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.378 5.354 -4.297 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.021 5.960 -4.614 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.699 6.342 -5.742 1.00 0.00 H new ATOM 485 N VAL A 37 8.482 4.611 -9.892 1.00 0.00 N ATOM 486 CA VAL A 37 9.514 4.772 -10.902 1.00 0.00 C ATOM 487 C VAL A 37 9.080 5.846 -11.902 1.00 0.00 C ATOM 488 O VAL A 37 9.915 6.443 -12.578 1.00 0.00 O ATOM 489 CB VAL A 37 9.815 3.426 -11.563 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.795 3.593 -12.726 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.345 2.419 -10.540 1.00 0.00 C ATOM 0 H VAL A 37 8.181 3.648 -9.739 1.00 0.00 H new ATOM 0 HA VAL A 37 10.445 5.110 -10.446 1.00 0.00 H new ATOM 0 HB VAL A 37 8.881 3.035 -11.966 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.992 2.621 -13.178 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.364 4.260 -13.472 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.729 4.017 -12.357 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.551 1.471 -11.036 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.263 2.802 -10.094 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.599 2.266 -9.760 1.00 0.00 H new ATOM 501 N SER A 38 7.774 6.058 -11.963 1.00 0.00 N ATOM 502 CA SER A 38 7.218 7.049 -12.869 1.00 0.00 C ATOM 503 C SER A 38 7.084 8.395 -12.154 1.00 0.00 C ATOM 504 O SER A 38 7.327 9.444 -12.748 1.00 0.00 O ATOM 505 CB SER A 38 5.861 6.599 -13.413 1.00 0.00 C ATOM 506 OG SER A 38 5.914 6.308 -14.807 1.00 0.00 O ATOM 0 H SER A 38 7.084 5.561 -11.400 1.00 0.00 H new ATOM 0 HA SER A 38 7.898 7.160 -13.713 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.528 5.714 -12.870 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.122 7.380 -13.234 1.00 0.00 H new ATOM 0 HG SER A 38 5.029 6.023 -15.116 1.00 0.00 H new ATOM 512 N MET A 39 6.696 8.320 -10.889 1.00 0.00 N ATOM 513 CA MET A 39 6.526 9.520 -10.087 1.00 0.00 C ATOM 514 C MET A 39 7.817 10.341 -10.048 1.00 0.00 C ATOM 515 O MET A 39 7.779 11.554 -9.848 1.00 0.00 O ATOM 516 CB MET A 39 6.126 9.129 -8.663 1.00 0.00 C ATOM 517 CG MET A 39 4.626 8.844 -8.573 1.00 0.00 C ATOM 518 SD MET A 39 4.079 8.979 -6.880 1.00 0.00 S ATOM 519 CE MET A 39 3.797 7.256 -6.507 1.00 0.00 C ATOM 0 H MET A 39 6.495 7.448 -10.400 1.00 0.00 H new ATOM 0 HA MET A 39 5.744 10.130 -10.539 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.686 8.247 -8.353 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.389 9.932 -7.974 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.076 9.547 -9.199 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.414 7.845 -8.954 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.851 7.103 -5.429 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.810 6.963 -6.866 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.557 6.648 -6.998 1.00 0.00 H new ATOM 529 N GLY A 40 8.928 9.647 -10.243 1.00 0.00 N ATOM 530 CA GLY A 40 10.228 10.296 -10.233 1.00 0.00 C ATOM 531 C GLY A 40 11.108 9.745 -9.109 1.00 0.00 C ATOM 532 O GLY A 40 11.894 10.480 -8.514 1.00 0.00 O ATOM 0 H GLY A 40 8.955 8.641 -10.409 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.721 10.145 -11.193 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.101 11.371 -10.106 1.00 0.00 H new ATOM 536 N PHE A 41 10.944 8.456 -8.851 1.00 0.00 N ATOM 537 CA PHE A 41 11.714 7.798 -7.809 1.00 0.00 C ATOM 538 C PHE A 41 12.682 6.774 -8.405 1.00 0.00 C ATOM 539 O PHE A 41 12.717 6.582 -9.620 1.00 0.00 O ATOM 540 CB PHE A 41 10.715 7.072 -6.906 1.00 0.00 C ATOM 541 CG PHE A 41 9.993 7.987 -5.914 1.00 0.00 C ATOM 542 CD1 PHE A 41 10.571 8.284 -4.720 1.00 0.00 C ATOM 543 CD2 PHE A 41 8.774 8.502 -6.227 1.00 0.00 C ATOM 544 CE1 PHE A 41 9.901 9.133 -3.799 1.00 0.00 C ATOM 545 CE2 PHE A 41 8.105 9.351 -5.307 1.00 0.00 C ATOM 546 CZ PHE A 41 8.683 9.649 -4.112 1.00 0.00 C ATOM 0 H PHE A 41 10.289 7.850 -9.345 1.00 0.00 H new ATOM 0 HA PHE A 41 12.300 8.534 -7.259 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.974 6.573 -7.530 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.241 6.295 -6.351 1.00 0.00 H new ATOM 0 HD1 PHE A 41 11.539 7.875 -4.472 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.315 8.265 -7.175 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.359 9.369 -2.850 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.137 9.760 -5.556 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.174 10.295 -3.412 1.00 0.00 H new ATOM 556 N SER A 42 13.443 6.143 -7.523 1.00 0.00 N ATOM 557 CA SER A 42 14.408 5.143 -7.948 1.00 0.00 C ATOM 558 C SER A 42 13.803 3.744 -7.821 1.00 0.00 C ATOM 559 O SER A 42 13.438 3.318 -6.727 1.00 0.00 O ATOM 560 CB SER A 42 15.697 5.240 -7.128 1.00 0.00 C ATOM 561 OG SER A 42 15.860 6.527 -6.538 1.00 0.00 O ATOM 0 H SER A 42 13.411 6.305 -6.516 1.00 0.00 H new ATOM 0 HA SER A 42 14.657 5.330 -8.992 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.687 4.481 -6.345 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.552 5.025 -7.769 1.00 0.00 H new ATOM 0 HG SER A 42 15.464 6.529 -5.642 1.00 0.00 H new ATOM 567 N GLN A 43 13.714 3.068 -8.957 1.00 0.00 N ATOM 568 CA GLN A 43 13.159 1.725 -8.988 1.00 0.00 C ATOM 569 C GLN A 43 13.590 0.944 -7.744 1.00 0.00 C ATOM 570 O GLN A 43 12.749 0.493 -6.968 1.00 0.00 O ATOM 571 CB GLN A 43 13.569 0.991 -10.266 1.00 0.00 C ATOM 572 CG GLN A 43 12.936 -0.400 -10.326 1.00 0.00 C ATOM 573 CD GLN A 43 13.501 -1.210 -11.495 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.666 -1.114 -11.845 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.613 -2.011 -12.077 1.00 0.00 N ATOM 0 H GLN A 43 14.017 3.425 -9.863 1.00 0.00 H new ATOM 0 HA GLN A 43 12.072 1.802 -8.986 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.264 1.571 -11.137 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.655 0.903 -10.307 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.120 -0.928 -9.390 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.855 -0.307 -10.432 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.653 -2.043 -11.734 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.892 -2.593 -12.867 1.00 0.00 H new ATOM 584 N LEU A 44 14.899 0.809 -7.594 1.00 0.00 N ATOM 585 CA LEU A 44 15.452 0.091 -6.459 1.00 0.00 C ATOM 586 C LEU A 44 14.688 0.482 -5.192 1.00 0.00 C ATOM 587 O LEU A 44 14.173 -0.380 -4.482 1.00 0.00 O ATOM 588 CB LEU A 44 16.962 0.321 -6.362 1.00 0.00 C ATOM 589 CG LEU A 44 17.595 0.052 -4.996 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.901 -1.437 -4.817 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.836 0.921 -4.786 1.00 0.00 C ATOM 0 H LEU A 44 15.593 1.185 -8.240 1.00 0.00 H new ATOM 0 HA LEU A 44 15.325 -0.984 -6.590 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.454 -0.313 -7.099 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.171 1.354 -6.640 1.00 0.00 H new ATOM 0 HG LEU A 44 16.875 0.328 -4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.350 -1.601 -3.838 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.977 -2.010 -4.893 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.594 -1.762 -5.593 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.267 0.710 -3.807 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.570 0.700 -5.561 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.557 1.973 -4.840 1.00 0.00 H new ATOM 603 N HIS A 45 14.639 1.783 -4.948 1.00 0.00 N ATOM 604 CA HIS A 45 13.946 2.299 -3.779 1.00 0.00 C ATOM 605 C HIS A 45 12.453 1.983 -3.886 1.00 0.00 C ATOM 606 O HIS A 45 11.864 1.434 -2.957 1.00 0.00 O ATOM 607 CB HIS A 45 14.224 3.793 -3.599 1.00 0.00 C ATOM 608 CG HIS A 45 15.660 4.186 -3.853 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.026 5.447 -4.290 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.815 3.472 -3.726 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.344 5.479 -4.418 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.832 4.254 -4.069 1.00 0.00 N ATOM 0 H HIS A 45 15.067 2.495 -5.539 1.00 0.00 H new ATOM 0 HA HIS A 45 14.322 1.807 -2.882 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.579 4.356 -4.274 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.953 4.083 -2.584 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.890 2.445 -3.401 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.930 6.327 -4.742 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.815 3.983 -4.071 1.00 0.00 H new ATOM 620 N CYS A 46 11.885 2.343 -5.027 1.00 0.00 N ATOM 621 CA CYS A 46 10.472 2.104 -5.267 1.00 0.00 C ATOM 622 C CYS A 46 10.136 0.690 -4.789 1.00 0.00 C ATOM 623 O CYS A 46 9.079 0.465 -4.201 1.00 0.00 O ATOM 624 CB CYS A 46 10.105 2.312 -6.738 1.00 0.00 C ATOM 625 SG CYS A 46 10.455 4.039 -7.233 1.00 0.00 S ATOM 0 H CYS A 46 12.377 2.798 -5.796 1.00 0.00 H new ATOM 0 HA CYS A 46 9.878 2.826 -4.707 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.673 1.624 -7.364 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.050 2.087 -6.893 1.00 0.00 H new ATOM 0 HG CYS A 46 11.153 4.043 -8.329 1.00 0.00 H new ATOM 631 N GLN A 47 11.054 -0.226 -5.061 1.00 0.00 N ATOM 632 CA GLN A 47 10.868 -1.611 -4.666 1.00 0.00 C ATOM 633 C GLN A 47 10.903 -1.738 -3.141 1.00 0.00 C ATOM 634 O GLN A 47 9.932 -2.179 -2.529 1.00 0.00 O ATOM 635 CB GLN A 47 11.920 -2.513 -5.315 1.00 0.00 C ATOM 636 CG GLN A 47 11.759 -2.535 -6.837 1.00 0.00 C ATOM 637 CD GLN A 47 12.595 -3.654 -7.460 1.00 0.00 C ATOM 638 OE1 GLN A 47 12.102 -4.716 -7.803 1.00 0.00 O ATOM 639 NE2 GLN A 47 13.886 -3.357 -7.588 1.00 0.00 N ATOM 0 H GLN A 47 11.929 -0.036 -5.550 1.00 0.00 H new ATOM 0 HA GLN A 47 9.889 -1.939 -5.016 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.918 -2.159 -5.056 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.829 -3.525 -4.921 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.709 -2.675 -7.093 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.063 -1.574 -7.252 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.233 -2.449 -7.280 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.528 -4.038 -7.994 1.00 0.00 H new ATOM 648 N LYS A 48 12.033 -1.344 -2.573 1.00 0.00 N ATOM 649 CA LYS A 48 12.207 -1.408 -1.132 1.00 0.00 C ATOM 650 C LYS A 48 10.989 -0.787 -0.446 1.00 0.00 C ATOM 651 O LYS A 48 10.337 -1.432 0.373 1.00 0.00 O ATOM 652 CB LYS A 48 13.535 -0.767 -0.724 1.00 0.00 C ATOM 653 CG LYS A 48 14.716 -1.663 -1.102 1.00 0.00 C ATOM 654 CD LYS A 48 16.048 -0.977 -0.790 1.00 0.00 C ATOM 655 CE LYS A 48 17.192 -1.992 -0.751 1.00 0.00 C ATOM 656 NZ LYS A 48 17.886 -1.941 0.555 1.00 0.00 N ATOM 0 H LYS A 48 12.837 -0.979 -3.084 1.00 0.00 H new ATOM 0 HA LYS A 48 12.264 -2.445 -0.802 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.639 0.203 -1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.541 -0.586 0.351 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.652 -2.605 -0.557 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.668 -1.905 -2.164 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.256 -0.218 -1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.980 -0.463 0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.802 -2.995 -0.923 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.899 -1.783 -1.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.568 -2.724 0.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.389 -1.035 0.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.189 -2.028 1.322 1.00 0.00 H new ATOM 670 N ALA A 49 10.717 0.459 -0.808 1.00 0.00 N ATOM 671 CA ALA A 49 9.588 1.174 -0.238 1.00 0.00 C ATOM 672 C ALA A 49 8.375 0.243 -0.182 1.00 0.00 C ATOM 673 O ALA A 49 7.949 -0.163 0.898 1.00 0.00 O ATOM 674 CB ALA A 49 9.317 2.436 -1.059 1.00 0.00 C ATOM 0 H ALA A 49 11.259 0.991 -1.489 1.00 0.00 H new ATOM 0 HA ALA A 49 9.808 1.489 0.782 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.470 2.973 -0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.199 3.077 -1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.089 2.159 -2.088 1.00 0.00 H new ATOM 680 N ALA A 50 7.854 -0.069 -1.360 1.00 0.00 N ATOM 681 CA ALA A 50 6.699 -0.945 -1.459 1.00 0.00 C ATOM 682 C ALA A 50 6.895 -2.147 -0.532 1.00 0.00 C ATOM 683 O ALA A 50 6.100 -2.368 0.380 1.00 0.00 O ATOM 684 CB ALA A 50 6.497 -1.361 -2.917 1.00 0.00 C ATOM 0 H ALA A 50 8.211 0.269 -2.254 1.00 0.00 H new ATOM 0 HA ALA A 50 5.795 -0.426 -1.140 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.631 -2.018 -2.991 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.333 -0.474 -3.529 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.383 -1.888 -3.271 1.00 0.00 H new ATOM 690 N ILE A 51 7.958 -2.892 -0.797 1.00 0.00 N ATOM 691 CA ILE A 51 8.268 -4.065 0.002 1.00 0.00 C ATOM 692 C ILE A 51 8.151 -3.712 1.486 1.00 0.00 C ATOM 693 O ILE A 51 7.398 -4.347 2.221 1.00 0.00 O ATOM 694 CB ILE A 51 9.633 -4.634 -0.389 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.608 -5.192 -1.814 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.104 -5.677 0.626 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.972 -5.764 -2.203 1.00 0.00 C ATOM 0 H ILE A 51 8.616 -2.706 -1.554 1.00 0.00 H new ATOM 0 HA ILE A 51 7.549 -4.860 -0.194 1.00 0.00 H new ATOM 0 HB ILE A 51 10.358 -3.820 -0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.848 -5.970 -1.890 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.328 -4.403 -2.512 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.077 -6.065 0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.187 -5.216 1.610 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.384 -6.494 0.668 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.926 -6.154 -3.220 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.725 -4.978 -2.149 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.238 -6.569 -1.518 1.00 0.00 H new ATOM 709 N ASN A 52 8.908 -2.698 1.881 1.00 0.00 N ATOM 710 CA ASN A 52 8.898 -2.253 3.264 1.00 0.00 C ATOM 711 C ASN A 52 7.451 -2.087 3.732 1.00 0.00 C ATOM 712 O ASN A 52 7.164 -2.194 4.924 1.00 0.00 O ATOM 713 CB ASN A 52 9.601 -0.902 3.412 1.00 0.00 C ATOM 714 CG ASN A 52 11.058 -1.085 3.842 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.381 -1.154 5.016 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.915 -1.161 2.829 1.00 0.00 N ATOM 0 H ASN A 52 9.531 -2.173 1.268 1.00 0.00 H new ATOM 0 HA ASN A 52 9.420 -2.999 3.862 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.563 -0.363 2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.075 -0.293 4.147 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.911 -1.285 3.012 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.577 -1.096 1.869 1.00 0.00 H new ATOM 723 N THR A 53 6.578 -1.828 2.770 1.00 0.00 N ATOM 724 CA THR A 53 5.167 -1.647 3.069 1.00 0.00 C ATOM 725 C THR A 53 4.332 -2.727 2.378 1.00 0.00 C ATOM 726 O THR A 53 3.179 -2.491 2.021 1.00 0.00 O ATOM 727 CB THR A 53 4.777 -0.224 2.663 1.00 0.00 C ATOM 728 OG1 THR A 53 4.923 -0.216 1.246 1.00 0.00 O ATOM 729 CG2 THR A 53 5.785 0.820 3.148 1.00 0.00 C ATOM 0 H THR A 53 6.820 -1.739 1.783 1.00 0.00 H new ATOM 0 HA THR A 53 4.970 -1.762 4.135 1.00 0.00 H new ATOM 0 HB THR A 53 3.791 0.011 3.063 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.267 -1.084 0.948 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.461 1.812 2.833 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.848 0.787 4.236 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.765 0.606 2.721 1.00 0.00 H new ATOM 737 N SER A 54 4.948 -3.888 2.209 1.00 0.00 N ATOM 738 CA SER A 54 4.276 -5.005 1.567 1.00 0.00 C ATOM 739 C SER A 54 3.405 -4.499 0.415 1.00 0.00 C ATOM 740 O SER A 54 2.323 -5.031 0.171 1.00 0.00 O ATOM 741 CB SER A 54 3.426 -5.787 2.571 1.00 0.00 C ATOM 742 OG SER A 54 3.871 -7.134 2.711 1.00 0.00 O ATOM 0 H SER A 54 5.905 -4.079 2.505 1.00 0.00 H new ATOM 0 HA SER A 54 5.035 -5.680 1.171 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.462 -5.291 3.541 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.385 -5.781 2.248 1.00 0.00 H new ATOM 0 HG SER A 54 3.305 -7.600 3.361 1.00 0.00 H new ATOM 748 N ASN A 55 3.910 -3.479 -0.262 1.00 0.00 N ATOM 749 CA ASN A 55 3.192 -2.895 -1.383 1.00 0.00 C ATOM 750 C ASN A 55 1.706 -2.796 -1.034 1.00 0.00 C ATOM 751 O ASN A 55 0.849 -3.139 -1.848 1.00 0.00 O ATOM 752 CB ASN A 55 3.327 -3.763 -2.635 1.00 0.00 C ATOM 753 CG ASN A 55 3.625 -5.218 -2.265 1.00 0.00 C ATOM 754 OD1 ASN A 55 2.739 -6.006 -1.979 1.00 0.00 O ATOM 755 ND2 ASN A 55 4.918 -5.528 -2.286 1.00 0.00 N ATOM 0 H ASN A 55 4.808 -3.041 -0.056 1.00 0.00 H new ATOM 0 HA ASN A 55 3.616 -1.910 -1.580 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.407 -3.713 -3.217 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.125 -3.374 -3.267 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.219 -6.474 -2.054 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.608 -4.819 -2.535 1.00 0.00 H new ATOM 762 N ALA A 56 1.444 -2.325 0.176 1.00 0.00 N ATOM 763 CA ALA A 56 0.076 -2.177 0.642 1.00 0.00 C ATOM 764 C ALA A 56 -0.637 -1.126 -0.210 1.00 0.00 C ATOM 765 O ALA A 56 -1.842 -1.222 -0.441 1.00 0.00 O ATOM 766 CB ALA A 56 0.079 -1.817 2.130 1.00 0.00 C ATOM 0 H ALA A 56 2.156 -2.041 0.848 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.470 -3.115 0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.947 -1.706 2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.571 -2.609 2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.616 -0.880 2.276 1.00 0.00 H new ATOM 772 N GLY A 57 0.136 -0.146 -0.655 1.00 0.00 N ATOM 773 CA GLY A 57 -0.406 0.922 -1.477 1.00 0.00 C ATOM 774 C GLY A 57 0.701 1.866 -1.950 1.00 0.00 C ATOM 775 O GLY A 57 1.693 2.064 -1.251 1.00 0.00 O ATOM 0 H GLY A 57 1.135 -0.070 -0.461 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.919 0.497 -2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.148 1.482 -0.908 1.00 0.00 H new ATOM 779 N VAL A 58 0.493 2.423 -3.134 1.00 0.00 N ATOM 780 CA VAL A 58 1.461 3.341 -3.710 1.00 0.00 C ATOM 781 C VAL A 58 1.874 4.368 -2.653 1.00 0.00 C ATOM 782 O VAL A 58 3.062 4.612 -2.451 1.00 0.00 O ATOM 783 CB VAL A 58 0.886 3.983 -4.974 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.773 5.133 -5.457 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.690 2.941 -6.077 1.00 0.00 C ATOM 0 H VAL A 58 -0.332 2.256 -3.710 1.00 0.00 H new ATOM 0 HA VAL A 58 2.361 2.806 -4.014 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.092 4.396 -4.725 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.342 5.572 -6.357 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.839 5.893 -4.678 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.770 4.754 -5.680 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.280 3.423 -6.964 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.650 2.485 -6.322 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.000 2.171 -5.732 1.00 0.00 H new ATOM 795 N GLU A 59 0.870 4.941 -2.007 1.00 0.00 N ATOM 796 CA GLU A 59 1.114 5.936 -0.976 1.00 0.00 C ATOM 797 C GLU A 59 2.045 5.370 0.098 1.00 0.00 C ATOM 798 O GLU A 59 2.981 6.041 0.530 1.00 0.00 O ATOM 799 CB GLU A 59 -0.200 6.422 -0.361 1.00 0.00 C ATOM 800 CG GLU A 59 -0.588 5.570 0.849 1.00 0.00 C ATOM 801 CD GLU A 59 -1.931 6.020 1.429 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.904 6.054 0.646 1.00 0.00 O ATOM 803 OE2 GLU A 59 -1.952 6.320 2.642 1.00 0.00 O ATOM 0 H GLU A 59 -0.115 4.736 -2.177 1.00 0.00 H new ATOM 0 HA GLU A 59 1.602 6.795 -1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.100 7.465 -0.059 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -0.992 6.381 -1.108 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.647 4.522 0.556 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.185 5.644 1.613 1.00 0.00 H new ATOM 810 N GLU A 60 1.755 4.140 0.499 1.00 0.00 N ATOM 811 CA GLU A 60 2.555 3.476 1.514 1.00 0.00 C ATOM 812 C GLU A 60 4.017 3.398 1.070 1.00 0.00 C ATOM 813 O GLU A 60 4.914 3.824 1.796 1.00 0.00 O ATOM 814 CB GLU A 60 2.001 2.085 1.825 1.00 0.00 C ATOM 815 CG GLU A 60 1.194 2.094 3.125 1.00 0.00 C ATOM 816 CD GLU A 60 2.003 2.709 4.269 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.973 2.047 4.697 1.00 0.00 O ATOM 818 OE2 GLU A 60 1.633 3.827 4.689 1.00 0.00 O ATOM 0 H GLU A 60 0.977 3.587 0.139 1.00 0.00 H new ATOM 0 HA GLU A 60 2.505 4.064 2.431 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.369 1.749 1.003 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.822 1.373 1.907 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.273 2.659 2.981 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.906 1.076 3.385 1.00 0.00 H new ATOM 825 N ALA A 61 4.213 2.849 -0.120 1.00 0.00 N ATOM 826 CA ALA A 61 5.551 2.709 -0.669 1.00 0.00 C ATOM 827 C ALA A 61 6.265 4.061 -0.612 1.00 0.00 C ATOM 828 O ALA A 61 7.317 4.186 0.013 1.00 0.00 O ATOM 829 CB ALA A 61 5.463 2.155 -2.092 1.00 0.00 C ATOM 0 H ALA A 61 3.467 2.496 -0.719 1.00 0.00 H new ATOM 0 HA ALA A 61 6.136 2.003 -0.080 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.467 2.050 -2.504 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.974 1.181 -2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.885 2.839 -2.714 1.00 0.00 H new ATOM 835 N MET A 62 5.664 5.039 -1.274 1.00 0.00 N ATOM 836 CA MET A 62 6.229 6.378 -1.306 1.00 0.00 C ATOM 837 C MET A 62 6.508 6.890 0.108 1.00 0.00 C ATOM 838 O MET A 62 7.622 7.312 0.411 1.00 0.00 O ATOM 839 CB MET A 62 5.257 7.326 -2.011 1.00 0.00 C ATOM 840 CG MET A 62 6.009 8.330 -2.887 1.00 0.00 C ATOM 841 SD MET A 62 4.923 9.669 -3.349 1.00 0.00 S ATOM 842 CE MET A 62 5.345 10.860 -2.088 1.00 0.00 C ATOM 0 H MET A 62 4.792 4.931 -1.792 1.00 0.00 H new ATOM 0 HA MET A 62 7.173 6.341 -1.850 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.563 6.751 -2.624 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.661 7.859 -1.270 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.872 8.720 -2.348 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.388 7.834 -3.780 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.446 11.387 -1.770 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.785 10.345 -1.234 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.063 11.576 -2.489 1.00 0.00 H new ATOM 852 N ASN A 63 5.475 6.837 0.936 1.00 0.00 N ATOM 853 CA ASN A 63 5.594 7.290 2.311 1.00 0.00 C ATOM 854 C ASN A 63 6.913 6.784 2.899 1.00 0.00 C ATOM 855 O ASN A 63 7.652 7.544 3.522 1.00 0.00 O ATOM 856 CB ASN A 63 4.453 6.745 3.172 1.00 0.00 C ATOM 857 CG ASN A 63 3.673 7.883 3.834 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.174 8.975 4.041 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.421 7.566 4.152 1.00 0.00 N ATOM 0 H ASN A 63 4.552 6.487 0.681 1.00 0.00 H new ATOM 0 HA ASN A 63 5.557 8.379 2.310 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.780 6.149 2.555 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.855 6.082 3.938 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.817 8.257 4.598 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.064 6.632 3.950 1.00 0.00 H new ATOM 866 N TRP A 64 7.168 5.502 2.679 1.00 0.00 N ATOM 867 CA TRP A 64 8.385 4.885 3.178 1.00 0.00 C ATOM 868 C TRP A 64 9.576 5.616 2.555 1.00 0.00 C ATOM 869 O TRP A 64 10.546 5.929 3.243 1.00 0.00 O ATOM 870 CB TRP A 64 8.392 3.381 2.897 1.00 0.00 C ATOM 871 CG TRP A 64 9.620 2.651 3.445 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.734 1.980 4.600 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.912 2.546 2.811 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.999 1.452 4.755 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.739 1.807 3.633 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.368 3.058 1.583 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.071 1.514 3.317 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.701 2.756 1.282 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.546 2.014 2.099 1.00 0.00 C ATOM 0 H TRP A 64 6.552 4.874 2.162 1.00 0.00 H new ATOM 0 HA TRP A 64 8.448 4.978 4.262 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.495 2.937 3.329 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.339 3.223 1.820 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.936 1.867 5.319 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.331 0.902 5.547 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.739 3.638 0.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.698 0.934 3.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.101 3.125 0.349 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.565 1.824 1.795 1.00 0.00 H new ATOM 890 N LEU A 65 9.463 5.866 1.259 1.00 0.00 N ATOM 891 CA LEU A 65 10.519 6.554 0.535 1.00 0.00 C ATOM 892 C LEU A 65 10.735 7.938 1.151 1.00 0.00 C ATOM 893 O LEU A 65 11.872 8.372 1.327 1.00 0.00 O ATOM 894 CB LEU A 65 10.207 6.589 -0.962 1.00 0.00 C ATOM 895 CG LEU A 65 10.492 5.301 -1.737 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.256 4.843 -2.514 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.712 5.466 -2.646 1.00 0.00 C ATOM 0 H LEU A 65 8.657 5.605 0.691 1.00 0.00 H new ATOM 0 HA LEU A 65 11.460 6.013 0.628 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.154 6.840 -1.088 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.783 7.397 -1.414 1.00 0.00 H new ATOM 0 HG LEU A 65 10.730 4.516 -1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.486 3.926 -3.056 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.437 4.658 -1.819 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.963 5.619 -3.222 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.892 4.536 -3.185 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.528 6.269 -3.359 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.586 5.710 -2.042 1.00 0.00 H new ATOM 909 N LEU A 66 9.625 8.593 1.461 1.00 0.00 N ATOM 910 CA LEU A 66 9.679 9.918 2.053 1.00 0.00 C ATOM 911 C LEU A 66 10.347 9.832 3.426 1.00 0.00 C ATOM 912 O LEU A 66 10.707 10.853 4.011 1.00 0.00 O ATOM 913 CB LEU A 66 8.285 10.547 2.086 1.00 0.00 C ATOM 914 CG LEU A 66 7.504 10.518 0.770 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.160 11.234 0.914 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.340 11.092 -0.376 1.00 0.00 C ATOM 0 H LEU A 66 8.683 8.230 1.313 1.00 0.00 H new ATOM 0 HA LEU A 66 10.290 10.583 1.442 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.695 10.035 2.847 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.384 11.585 2.404 1.00 0.00 H new ATOM 0 HG LEU A 66 7.289 9.478 0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.625 11.199 -0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.566 10.741 1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.330 12.273 1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.762 11.060 -1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.606 12.125 -0.150 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.248 10.501 -0.495 1.00 0.00 H new ATOM 928 N SER A 67 10.492 8.604 3.902 1.00 0.00 N ATOM 929 CA SER A 67 11.111 8.371 5.196 1.00 0.00 C ATOM 930 C SER A 67 12.408 7.580 5.021 1.00 0.00 C ATOM 931 O SER A 67 13.155 7.385 5.979 1.00 0.00 O ATOM 932 CB SER A 67 10.159 7.629 6.136 1.00 0.00 C ATOM 933 OG SER A 67 9.601 8.493 7.122 1.00 0.00 O ATOM 0 H SER A 67 10.191 7.760 3.415 1.00 0.00 H new ATOM 0 HA SER A 67 11.341 9.338 5.644 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.356 7.176 5.555 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.695 6.817 6.627 1.00 0.00 H new ATOM 0 HG SER A 67 8.998 7.982 7.701 1.00 0.00 H new ATOM 939 N HIS A 68 12.637 7.145 3.791 1.00 0.00 N ATOM 940 CA HIS A 68 13.832 6.379 3.478 1.00 0.00 C ATOM 941 C HIS A 68 14.501 6.958 2.230 1.00 0.00 C ATOM 942 O HIS A 68 15.194 6.246 1.505 1.00 0.00 O ATOM 943 CB HIS A 68 13.502 4.891 3.337 1.00 0.00 C ATOM 944 CG HIS A 68 13.303 4.179 4.654 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.134 3.161 5.089 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.361 4.350 5.626 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.702 2.744 6.270 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.603 3.482 6.601 1.00 0.00 N ATOM 0 H HIS A 68 12.015 7.308 2.999 1.00 0.00 H new ATOM 0 HA HIS A 68 14.544 6.458 4.299 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.598 4.785 2.738 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.307 4.401 2.789 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.942 2.794 4.586 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.555 5.069 5.606 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.142 1.958 6.866 1.00 0.00 H new ATOM 956 N MET A 69 14.270 8.245 2.017 1.00 0.00 N ATOM 957 CA MET A 69 14.842 8.929 0.870 1.00 0.00 C ATOM 958 C MET A 69 16.298 9.318 1.133 1.00 0.00 C ATOM 959 O MET A 69 17.150 9.178 0.256 1.00 0.00 O ATOM 960 CB MET A 69 14.025 10.186 0.564 1.00 0.00 C ATOM 961 CG MET A 69 13.213 10.013 -0.721 1.00 0.00 C ATOM 962 SD MET A 69 14.217 10.426 -2.137 1.00 0.00 S ATOM 963 CE MET A 69 13.380 9.480 -3.398 1.00 0.00 C ATOM 0 H MET A 69 13.694 8.832 2.620 1.00 0.00 H new ATOM 0 HA MET A 69 14.815 8.251 0.017 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.354 10.400 1.396 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.692 11.042 0.464 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.860 8.985 -0.802 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.330 10.652 -0.692 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.105 9.133 -4.134 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.887 8.622 -2.942 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.636 10.107 -3.889 1.00 0.00 H new ATOM 973 N ASP A 70 16.539 9.798 2.343 1.00 0.00 N ATOM 974 CA ASP A 70 17.878 10.208 2.733 1.00 0.00 C ATOM 975 C ASP A 70 18.462 9.177 3.700 1.00 0.00 C ATOM 976 O ASP A 70 18.864 9.520 4.811 1.00 0.00 O ATOM 977 CB ASP A 70 17.854 11.563 3.444 1.00 0.00 C ATOM 978 CG ASP A 70 19.230 12.134 3.793 1.00 0.00 C ATOM 979 OD1 ASP A 70 19.822 12.776 2.898 1.00 0.00 O ATOM 980 OD2 ASP A 70 19.658 11.917 4.946 1.00 0.00 O ATOM 0 H ASP A 70 15.830 9.913 3.067 1.00 0.00 H new ATOM 0 HA ASP A 70 18.483 10.285 1.830 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.330 12.279 2.811 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.275 11.465 4.362 1.00 0.00 H new ATOM 985 N ASP A 71 18.489 7.933 3.244 1.00 0.00 N ATOM 986 CA ASP A 71 19.017 6.850 4.055 1.00 0.00 C ATOM 987 C ASP A 71 20.115 6.123 3.276 1.00 0.00 C ATOM 988 O ASP A 71 20.139 6.163 2.047 1.00 0.00 O ATOM 989 CB ASP A 71 17.925 5.833 4.393 1.00 0.00 C ATOM 990 CG ASP A 71 17.404 5.897 5.830 1.00 0.00 C ATOM 991 OD1 ASP A 71 16.995 7.007 6.236 1.00 0.00 O ATOM 992 OD2 ASP A 71 17.426 4.836 6.490 1.00 0.00 O ATOM 0 H ASP A 71 18.153 7.651 2.323 1.00 0.00 H new ATOM 0 HA ASP A 71 19.409 7.279 4.977 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.087 5.982 3.712 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.312 4.831 4.207 1.00 0.00 H new ATOM 997 N PRO A 72 21.021 5.459 4.043 1.00 0.00 N ATOM 998 CA PRO A 72 22.119 4.724 3.438 1.00 0.00 C ATOM 999 C PRO A 72 21.627 3.413 2.821 1.00 0.00 C ATOM 1000 O PRO A 72 22.187 2.939 1.834 1.00 0.00 O ATOM 1001 CB PRO A 72 23.119 4.514 4.563 1.00 0.00 C ATOM 1002 CG PRO A 72 22.345 4.726 5.854 1.00 0.00 C ATOM 1003 CD PRO A 72 21.024 5.390 5.501 1.00 0.00 C ATOM 0 HA PRO A 72 22.580 5.262 2.610 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.546 3.512 4.524 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.948 5.217 4.485 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.172 3.774 6.356 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.914 5.351 6.542 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.178 4.811 5.872 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.949 6.383 5.944 1.00 0.00 H new ATOM 1011 N ASP A 73 20.586 2.864 3.430 1.00 0.00 N ATOM 1012 CA ASP A 73 20.013 1.617 2.954 1.00 0.00 C ATOM 1013 C ASP A 73 19.398 1.839 1.571 1.00 0.00 C ATOM 1014 O ASP A 73 19.501 0.980 0.696 1.00 0.00 O ATOM 1015 CB ASP A 73 18.907 1.126 3.890 1.00 0.00 C ATOM 1016 CG ASP A 73 19.166 1.366 5.379 1.00 0.00 C ATOM 1017 OD1 ASP A 73 19.894 0.539 5.969 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.630 2.372 5.893 1.00 0.00 O ATOM 0 H ASP A 73 20.125 3.260 4.249 1.00 0.00 H new ATOM 0 HA ASP A 73 20.809 0.873 2.915 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.974 1.618 3.615 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.763 0.058 3.729 1.00 0.00 H new ATOM 1023 N ILE A 74 18.770 2.995 1.416 1.00 0.00 N ATOM 1024 CA ILE A 74 18.138 3.341 0.154 1.00 0.00 C ATOM 1025 C ILE A 74 19.098 3.026 -0.995 1.00 0.00 C ATOM 1026 O ILE A 74 18.665 2.775 -2.119 1.00 0.00 O ATOM 1027 CB ILE A 74 17.660 4.794 0.175 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.401 4.969 -0.678 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.779 5.746 -0.252 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.224 4.193 -0.084 1.00 0.00 C ATOM 0 H ILE A 74 18.685 3.705 2.144 1.00 0.00 H new ATOM 0 HA ILE A 74 17.244 2.738 -0.002 1.00 0.00 H new ATOM 0 HB ILE A 74 17.393 5.051 1.200 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.147 6.027 -0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.594 4.623 -1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.412 6.772 -0.228 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.622 5.646 0.431 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.101 5.499 -1.264 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.342 4.334 -0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.472 3.132 -0.041 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.018 4.559 0.922 1.00 0.00 H new ATOM 1042 N ASP A 75 20.383 3.049 -0.674 1.00 0.00 N ATOM 1043 CA ASP A 75 21.407 2.769 -1.666 1.00 0.00 C ATOM 1044 C ASP A 75 21.725 1.273 -1.656 1.00 0.00 C ATOM 1045 O ASP A 75 21.975 0.681 -2.704 1.00 0.00 O ATOM 1046 CB ASP A 75 22.698 3.529 -1.354 1.00 0.00 C ATOM 1047 CG ASP A 75 22.543 5.047 -1.240 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.692 5.588 -1.978 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.281 5.632 -0.418 1.00 0.00 O ATOM 0 H ASP A 75 20.739 3.257 0.259 1.00 0.00 H new ATOM 0 HA ASP A 75 21.029 3.084 -2.639 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.108 3.149 -0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.428 3.311 -2.134 1.00 0.00 H new ATOM 1054 N ALA A 76 21.706 0.704 -0.459 1.00 0.00 N ATOM 1055 CA ALA A 76 21.989 -0.712 -0.298 1.00 0.00 C ATOM 1056 C ALA A 76 21.108 -1.515 -1.257 1.00 0.00 C ATOM 1057 O ALA A 76 19.991 -1.107 -1.569 1.00 0.00 O ATOM 1058 CB ALA A 76 21.778 -1.112 1.163 1.00 0.00 C ATOM 0 H ALA A 76 21.499 1.199 0.409 1.00 0.00 H new ATOM 0 HA ALA A 76 23.028 -0.927 -0.547 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.990 -2.174 1.284 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.448 -0.533 1.799 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.745 -0.914 1.449 1.00 0.00 H new ATOM 1064 N PRO A 77 21.658 -2.674 -1.709 1.00 0.00 N ATOM 1065 CA PRO A 77 20.935 -3.539 -2.625 1.00 0.00 C ATOM 1066 C PRO A 77 19.830 -4.307 -1.897 1.00 0.00 C ATOM 1067 O PRO A 77 19.880 -4.468 -0.678 1.00 0.00 O ATOM 1068 CB PRO A 77 21.994 -4.448 -3.226 1.00 0.00 C ATOM 1069 CG PRO A 77 23.188 -4.375 -2.289 1.00 0.00 C ATOM 1070 CD PRO A 77 22.979 -3.190 -1.360 1.00 0.00 C ATOM 0 HA PRO A 77 20.416 -2.984 -3.406 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.627 -5.471 -3.312 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.265 -4.121 -4.230 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.281 -5.298 -1.716 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.112 -4.258 -2.856 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.022 -3.494 -0.314 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.750 -2.433 -1.504 1.00 0.00 H new ATOM 1078 N ILE A 78 18.859 -4.762 -2.675 1.00 0.00 N ATOM 1079 CA ILE A 78 17.744 -5.510 -2.119 1.00 0.00 C ATOM 1080 C ILE A 78 18.194 -6.941 -1.819 1.00 0.00 C ATOM 1081 O ILE A 78 17.986 -7.442 -0.715 1.00 0.00 O ATOM 1082 CB ILE A 78 16.529 -5.429 -3.047 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.805 -4.091 -2.886 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.592 -6.618 -2.827 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.792 -3.878 -4.013 1.00 0.00 C ATOM 0 H ILE A 78 18.821 -4.627 -3.685 1.00 0.00 H new ATOM 0 HA ILE A 78 17.425 -5.071 -1.174 1.00 0.00 H new ATOM 0 HB ILE A 78 16.881 -5.483 -4.077 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.295 -4.063 -1.923 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.531 -3.278 -2.886 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.737 -6.537 -3.498 1.00 0.00 H new ATOM 0 HG22 ILE A 78 16.127 -7.545 -3.032 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.243 -6.620 -1.794 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.291 -2.920 -3.875 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.309 -3.883 -4.973 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.054 -4.680 -3.995 1.00 0.00 H new