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 97:sc= 0.456 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -10.9! C(o=-10!,f=-17!) USER MOD Single : A 29 ASN : amide:sc= -3.35! C(o=-3.4!,f=-21!) USER MOD Single : A 35 GLN :FLIP amide:sc= -4.9! C(o=-5.9!,f=-4.9!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 161:sc= -5.7! (180deg=-7.35!) USER MOD Single : A 43 GLN : amide:sc=-0.00394 X(o=-0.0039,f=-0.27) USER MOD Single : A 46 CYS SG : rot 130:sc= -6.73! USER MOD Single : A 47 GLN : amide:sc= -0.0364 K(o=-0.036,f=-1.5) USER MOD Single : A 48 LYS NZ :NH3+ 137:sc= 0.448 (180deg=-0.0761) USER MOD Single : A 52 ASN : amide:sc= -4.19! C(o=-4.2!,f=-5.3!) USER MOD Single : A 53 THR OG1 : rot -31:sc= 1.15 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.7! C(o=-2.7!,f=-2.7!) USER MOD Single : A 62 MET CE :methyl -142:sc= -7.38! (180deg=-9.54!) USER MOD Single : A 63 ASN : amide:sc= -0.204 K(o=-0.2,f=-1) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -13.8! C(o=-14!,f=-15!) USER MOD Single : A 69 MET CE :methyl -164:sc= -0.0202 (180deg=-0.354) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.423 -6.225 -4.274 1.00 0.00 N ATOM 351 CA ALA A 28 8.258 -4.877 -4.791 1.00 0.00 C ATOM 352 C ALA A 28 7.254 -4.897 -5.945 1.00 0.00 C ATOM 353 O ALA A 28 7.634 -5.079 -7.100 1.00 0.00 O ATOM 354 CB ALA A 28 9.620 -4.322 -5.213 1.00 0.00 C ATOM 0 HA ALA A 28 7.861 -4.216 -4.020 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.497 -3.311 -5.601 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.287 -4.301 -4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.048 -4.958 -5.988 1.00 0.00 H new ATOM 360 N ASN A 29 5.991 -4.707 -5.591 1.00 0.00 N ATOM 361 CA ASN A 29 4.929 -4.701 -6.583 1.00 0.00 C ATOM 362 C ASN A 29 5.393 -3.922 -7.815 1.00 0.00 C ATOM 363 O ASN A 29 5.921 -2.817 -7.693 1.00 0.00 O ATOM 364 CB ASN A 29 3.671 -4.022 -6.039 1.00 0.00 C ATOM 365 CG ASN A 29 2.482 -4.238 -6.977 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.261 -3.500 -7.922 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.731 -5.290 -6.663 1.00 0.00 N ATOM 0 H ASN A 29 5.680 -4.556 -4.632 1.00 0.00 H new ATOM 0 HA ASN A 29 4.698 -5.736 -6.837 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.437 -4.420 -5.052 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.853 -2.954 -5.917 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.913 -5.520 -7.228 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.973 -5.867 -5.857 1.00 0.00 H new ATOM 374 N GLU A 30 5.178 -4.527 -8.974 1.00 0.00 N ATOM 375 CA GLU A 30 5.568 -3.903 -10.227 1.00 0.00 C ATOM 376 C GLU A 30 4.657 -2.712 -10.533 1.00 0.00 C ATOM 377 O GLU A 30 5.059 -1.780 -11.228 1.00 0.00 O ATOM 378 CB GLU A 30 5.548 -4.917 -11.374 1.00 0.00 C ATOM 379 CG GLU A 30 6.898 -5.625 -11.502 1.00 0.00 C ATOM 380 CD GLU A 30 7.550 -5.323 -12.853 1.00 0.00 C ATOM 381 OE1 GLU A 30 6.828 -5.430 -13.868 1.00 0.00 O ATOM 382 OE2 GLU A 30 8.755 -4.991 -12.840 1.00 0.00 O ATOM 0 H GLU A 30 4.739 -5.442 -9.072 1.00 0.00 H new ATOM 0 HA GLU A 30 6.590 -3.538 -10.126 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.762 -5.652 -11.201 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.309 -4.410 -12.309 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.558 -5.305 -10.696 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.760 -6.701 -11.393 1.00 0.00 H new ATOM 389 N GLU A 31 3.446 -2.782 -9.999 1.00 0.00 N ATOM 390 CA GLU A 31 2.475 -1.721 -10.206 1.00 0.00 C ATOM 391 C GLU A 31 2.810 -0.516 -9.325 1.00 0.00 C ATOM 392 O GLU A 31 2.814 0.621 -9.796 1.00 0.00 O ATOM 393 CB GLU A 31 1.054 -2.219 -9.937 1.00 0.00 C ATOM 394 CG GLU A 31 0.133 -1.916 -11.121 1.00 0.00 C ATOM 395 CD GLU A 31 -1.087 -1.108 -10.675 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.879 -1.666 -9.885 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.201 0.049 -11.134 1.00 0.00 O ATOM 0 H GLU A 31 3.115 -3.557 -9.424 1.00 0.00 H new ATOM 0 HA GLU A 31 2.524 -1.408 -11.249 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.070 -3.293 -9.750 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.663 -1.745 -9.037 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.683 -1.361 -11.881 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.193 -2.849 -11.581 1.00 0.00 H new ATOM 404 N ILE A 32 3.083 -0.805 -8.061 1.00 0.00 N ATOM 405 CA ILE A 32 3.418 0.241 -7.109 1.00 0.00 C ATOM 406 C ILE A 32 4.766 0.857 -7.489 1.00 0.00 C ATOM 407 O ILE A 32 4.977 2.056 -7.311 1.00 0.00 O ATOM 408 CB ILE A 32 3.371 -0.300 -5.679 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.061 -1.047 -5.418 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.605 0.818 -4.661 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.958 -1.480 -3.955 1.00 0.00 C ATOM 0 H ILE A 32 3.079 -1.749 -7.674 1.00 0.00 H new ATOM 0 HA ILE A 32 2.679 1.041 -7.147 1.00 0.00 H new ATOM 0 HB ILE A 32 4.182 -1.019 -5.560 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.216 -0.406 -5.671 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.002 -1.922 -6.065 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.566 0.406 -3.653 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.583 1.267 -4.832 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.832 1.579 -4.772 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.018 -2.008 -3.797 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.791 -2.140 -3.711 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.992 -0.601 -3.312 1.00 0.00 H new ATOM 423 N VAL A 33 5.643 0.010 -8.006 1.00 0.00 N ATOM 424 CA VAL A 33 6.965 0.456 -8.413 1.00 0.00 C ATOM 425 C VAL A 33 6.852 1.253 -9.714 1.00 0.00 C ATOM 426 O VAL A 33 7.361 2.368 -9.809 1.00 0.00 O ATOM 427 CB VAL A 33 7.910 -0.742 -8.525 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.156 -0.383 -9.338 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.291 -1.272 -7.142 1.00 0.00 C ATOM 0 H VAL A 33 5.464 -0.983 -8.153 1.00 0.00 H new ATOM 0 HA VAL A 33 7.392 1.120 -7.662 1.00 0.00 H new ATOM 0 HB VAL A 33 7.383 -1.536 -9.053 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.811 -1.252 -9.402 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.860 -0.076 -10.341 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.686 0.435 -8.850 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.963 -2.123 -7.251 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.790 -0.486 -6.576 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.392 -1.586 -6.612 1.00 0.00 H new ATOM 439 N ALA A 34 6.181 0.648 -10.684 1.00 0.00 N ATOM 440 CA ALA A 34 5.994 1.287 -11.975 1.00 0.00 C ATOM 441 C ALA A 34 5.413 2.687 -11.768 1.00 0.00 C ATOM 442 O ALA A 34 5.708 3.605 -12.532 1.00 0.00 O ATOM 443 CB ALA A 34 5.101 0.410 -12.855 1.00 0.00 C ATOM 0 H ALA A 34 5.761 -0.278 -10.601 1.00 0.00 H new ATOM 0 HA ALA A 34 6.949 1.399 -12.489 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.961 0.890 -13.824 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.572 -0.563 -12.997 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.133 0.277 -12.373 1.00 0.00 H new ATOM 449 N GLN A 35 4.598 2.807 -10.730 1.00 0.00 N ATOM 450 CA GLN A 35 3.973 4.080 -10.412 1.00 0.00 C ATOM 451 C GLN A 35 5.002 5.042 -9.814 1.00 0.00 C ATOM 452 O GLN A 35 5.086 6.198 -10.224 1.00 0.00 O ATOM 453 CB GLN A 35 2.788 3.887 -9.464 1.00 0.00 C ATOM 454 CG GLN A 35 1.556 3.388 -10.221 1.00 0.00 C ATOM 455 CD GLN A 35 0.412 3.065 -9.257 1.00 0.00 C ATOM 456 OE1 GLN A 35 0.532 1.887 -8.651 1.00 0.00 O flip ATOM 457 NE2 GLN A 35 -0.517 3.835 -9.075 1.00 0.00 N flip ATOM 0 H GLN A 35 4.356 2.044 -10.098 1.00 0.00 H new ATOM 0 HA GLN A 35 3.591 4.515 -11.335 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.054 3.173 -8.684 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.557 4.830 -8.968 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.232 4.146 -10.934 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.814 2.498 -10.796 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.547 4.724 -9.573 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.263 3.589 -8.424 1.00 0.00 H new ATOM 466 N LEU A 36 5.758 4.528 -8.855 1.00 0.00 N ATOM 467 CA LEU A 36 6.778 5.327 -8.198 1.00 0.00 C ATOM 468 C LEU A 36 7.867 5.689 -9.209 1.00 0.00 C ATOM 469 O LEU A 36 8.225 6.858 -9.349 1.00 0.00 O ATOM 470 CB LEU A 36 7.307 4.605 -6.957 1.00 0.00 C ATOM 471 CG LEU A 36 6.291 4.362 -5.838 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.679 3.142 -5.001 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.112 5.615 -4.978 1.00 0.00 C ATOM 0 H LEU A 36 5.685 3.568 -8.517 1.00 0.00 H new ATOM 0 HA LEU A 36 6.354 6.264 -7.837 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.714 3.642 -7.267 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.135 5.185 -6.549 1.00 0.00 H new ATOM 0 HG LEU A 36 5.325 4.145 -6.294 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.941 2.992 -4.213 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.714 2.259 -5.639 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.659 3.305 -4.553 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.385 5.415 -4.191 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.067 5.888 -4.529 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.756 6.436 -5.601 1.00 0.00 H new ATOM 485 N VAL A 37 8.364 4.665 -9.888 1.00 0.00 N ATOM 486 CA VAL A 37 9.405 4.861 -10.882 1.00 0.00 C ATOM 487 C VAL A 37 8.959 5.935 -11.877 1.00 0.00 C ATOM 488 O VAL A 37 9.788 6.545 -12.550 1.00 0.00 O ATOM 489 CB VAL A 37 9.745 3.529 -11.553 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.717 3.734 -12.717 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.307 2.531 -10.539 1.00 0.00 C ATOM 0 H VAL A 37 8.065 3.697 -9.769 1.00 0.00 H new ATOM 0 HA VAL A 37 10.321 5.215 -10.410 1.00 0.00 H new ATOM 0 HB VAL A 37 8.822 3.112 -11.956 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.942 2.772 -13.177 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.264 4.393 -13.458 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.638 4.184 -12.347 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.540 1.593 -11.043 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.214 2.938 -10.092 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.568 2.350 -9.759 1.00 0.00 H new ATOM 501 N SER A 38 7.651 6.133 -11.937 1.00 0.00 N ATOM 502 CA SER A 38 7.085 7.123 -12.838 1.00 0.00 C ATOM 503 C SER A 38 6.987 8.478 -12.133 1.00 0.00 C ATOM 504 O SER A 38 7.251 9.516 -12.737 1.00 0.00 O ATOM 505 CB SER A 38 5.707 6.686 -13.341 1.00 0.00 C ATOM 506 OG SER A 38 5.695 6.475 -14.750 1.00 0.00 O ATOM 0 H SER A 38 6.967 5.625 -11.377 1.00 0.00 H new ATOM 0 HA SER A 38 7.745 7.216 -13.701 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.411 5.767 -12.834 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.969 7.445 -13.082 1.00 0.00 H new ATOM 0 HG SER A 38 4.799 6.196 -15.031 1.00 0.00 H new ATOM 512 N MET A 39 6.608 8.423 -10.865 1.00 0.00 N ATOM 513 CA MET A 39 6.473 9.633 -10.071 1.00 0.00 C ATOM 514 C MET A 39 7.773 10.440 -10.076 1.00 0.00 C ATOM 515 O MET A 39 7.750 11.660 -9.927 1.00 0.00 O ATOM 516 CB MET A 39 6.108 9.261 -8.633 1.00 0.00 C ATOM 517 CG MET A 39 4.625 8.899 -8.519 1.00 0.00 C ATOM 518 SD MET A 39 4.109 8.966 -6.812 1.00 0.00 S ATOM 519 CE MET A 39 3.749 7.241 -6.529 1.00 0.00 C ATOM 0 H MET A 39 6.390 7.560 -10.367 1.00 0.00 H new ATOM 0 HA MET A 39 5.685 10.247 -10.508 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.718 8.419 -8.306 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.334 10.095 -7.969 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.027 9.588 -9.115 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.454 7.900 -8.920 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.741 7.042 -5.457 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.773 6.999 -6.950 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.513 6.627 -7.006 1.00 0.00 H new ATOM 529 N GLY A 40 8.875 9.725 -10.250 1.00 0.00 N ATOM 530 CA GLY A 40 10.182 10.359 -10.276 1.00 0.00 C ATOM 531 C GLY A 40 11.073 9.825 -9.153 1.00 0.00 C ATOM 532 O GLY A 40 11.854 10.573 -8.567 1.00 0.00 O ATOM 0 H GLY A 40 8.889 8.713 -10.374 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.658 10.179 -11.240 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.069 11.438 -10.173 1.00 0.00 H new ATOM 536 N PHE A 41 10.928 8.535 -8.888 1.00 0.00 N ATOM 537 CA PHE A 41 11.710 7.892 -7.847 1.00 0.00 C ATOM 538 C PHE A 41 12.665 6.855 -8.440 1.00 0.00 C ATOM 539 O PHE A 41 12.666 6.625 -9.648 1.00 0.00 O ATOM 540 CB PHE A 41 10.722 7.186 -6.917 1.00 0.00 C ATOM 541 CG PHE A 41 10.043 8.114 -5.908 1.00 0.00 C ATOM 542 CD1 PHE A 41 10.628 8.355 -4.704 1.00 0.00 C ATOM 543 CD2 PHE A 41 8.855 8.700 -6.215 1.00 0.00 C ATOM 544 CE1 PHE A 41 9.998 9.217 -3.768 1.00 0.00 C ATOM 545 CE2 PHE A 41 8.225 9.562 -5.279 1.00 0.00 C ATOM 546 CZ PHE A 41 8.810 9.802 -4.075 1.00 0.00 C ATOM 0 H PHE A 41 10.280 7.918 -9.377 1.00 0.00 H new ATOM 0 HA PHE A 41 12.307 8.635 -7.318 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.956 6.700 -7.520 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.248 6.400 -6.375 1.00 0.00 H new ATOM 0 HD1 PHE A 41 11.572 7.891 -4.460 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.390 8.510 -7.171 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.463 9.408 -2.812 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.281 10.027 -5.523 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.331 10.457 -3.363 1.00 0.00 H new ATOM 556 N SER A 42 13.456 6.255 -7.562 1.00 0.00 N ATOM 557 CA SER A 42 14.414 5.247 -7.983 1.00 0.00 C ATOM 558 C SER A 42 13.801 3.852 -7.844 1.00 0.00 C ATOM 559 O SER A 42 13.447 3.433 -6.743 1.00 0.00 O ATOM 560 CB SER A 42 15.707 5.342 -7.171 1.00 0.00 C ATOM 561 OG SER A 42 15.852 6.615 -6.546 1.00 0.00 O ATOM 0 H SER A 42 13.453 6.448 -6.560 1.00 0.00 H new ATOM 0 HA SER A 42 14.661 5.426 -9.030 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.716 4.561 -6.410 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.560 5.160 -7.825 1.00 0.00 H new ATOM 0 HG SER A 42 15.542 6.561 -5.618 1.00 0.00 H new ATOM 567 N GLN A 43 13.695 3.172 -8.976 1.00 0.00 N ATOM 568 CA GLN A 43 13.131 1.833 -8.994 1.00 0.00 C ATOM 569 C GLN A 43 13.592 1.046 -7.766 1.00 0.00 C ATOM 570 O GLN A 43 12.773 0.615 -6.956 1.00 0.00 O ATOM 571 CB GLN A 43 13.500 1.100 -10.285 1.00 0.00 C ATOM 572 CG GLN A 43 12.802 -0.259 -10.363 1.00 0.00 C ATOM 573 CD GLN A 43 13.220 -1.019 -11.624 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.380 -1.060 -11.999 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.213 -1.617 -12.254 1.00 0.00 N ATOM 0 H GLN A 43 13.990 3.523 -9.887 1.00 0.00 H new ATOM 0 HA GLN A 43 12.045 1.917 -8.960 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.218 1.707 -11.145 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.580 0.961 -10.333 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.048 -0.849 -9.480 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.721 -0.117 -10.361 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.265 -1.542 -11.886 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.389 -2.150 -13.106 1.00 0.00 H new ATOM 584 N LEU A 44 14.903 0.882 -7.666 1.00 0.00 N ATOM 585 CA LEU A 44 15.484 0.154 -6.550 1.00 0.00 C ATOM 586 C LEU A 44 14.738 0.520 -5.265 1.00 0.00 C ATOM 587 O LEU A 44 14.309 -0.361 -4.521 1.00 0.00 O ATOM 588 CB LEU A 44 16.992 0.401 -6.477 1.00 0.00 C ATOM 589 CG LEU A 44 17.652 0.121 -5.125 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.935 -1.373 -4.951 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.914 0.968 -4.945 1.00 0.00 C ATOM 0 H LEU A 44 15.580 1.241 -8.340 1.00 0.00 H new ATOM 0 HA LEU A 44 15.367 -0.920 -6.693 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.478 -0.217 -7.232 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.183 1.440 -6.744 1.00 0.00 H new ATOM 0 HG LEU A 44 16.955 0.410 -4.339 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.404 -1.544 -3.982 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.999 -1.929 -5.004 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.604 -1.711 -5.743 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.364 0.750 -3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.626 0.733 -5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.653 2.025 -4.994 1.00 0.00 H new ATOM 603 N HIS A 45 14.605 1.819 -5.045 1.00 0.00 N ATOM 604 CA HIS A 45 13.919 2.312 -3.863 1.00 0.00 C ATOM 605 C HIS A 45 12.423 2.011 -3.976 1.00 0.00 C ATOM 606 O HIS A 45 11.820 1.483 -3.042 1.00 0.00 O ATOM 607 CB HIS A 45 14.209 3.798 -3.645 1.00 0.00 C ATOM 608 CG HIS A 45 15.651 4.182 -3.878 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.031 5.441 -4.311 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.800 3.462 -3.734 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.351 5.465 -4.419 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.826 4.238 -4.062 1.00 0.00 N ATOM 0 H HIS A 45 14.961 2.546 -5.666 1.00 0.00 H new ATOM 0 HA HIS A 45 14.294 1.795 -2.979 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.575 4.383 -4.312 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.932 4.066 -2.625 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.864 2.434 -3.408 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.947 6.309 -4.735 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.808 3.962 -4.049 1.00 0.00 H new ATOM 620 N CYS A 46 11.867 2.359 -5.127 1.00 0.00 N ATOM 621 CA CYS A 46 10.453 2.133 -5.374 1.00 0.00 C ATOM 622 C CYS A 46 10.117 0.699 -4.959 1.00 0.00 C ATOM 623 O CYS A 46 9.005 0.423 -4.511 1.00 0.00 O ATOM 624 CB CYS A 46 10.083 2.406 -6.833 1.00 0.00 C ATOM 625 SG CYS A 46 10.403 4.161 -7.241 1.00 0.00 S ATOM 0 H CYS A 46 12.370 2.796 -5.899 1.00 0.00 H new ATOM 0 HA CYS A 46 9.861 2.831 -4.781 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.663 1.759 -7.491 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.032 2.171 -7.001 1.00 0.00 H new ATOM 0 HG CYS A 46 11.102 4.232 -8.335 1.00 0.00 H new ATOM 631 N GLN A 47 11.097 -0.177 -5.124 1.00 0.00 N ATOM 632 CA GLN A 47 10.919 -1.575 -4.773 1.00 0.00 C ATOM 633 C GLN A 47 10.935 -1.746 -3.252 1.00 0.00 C ATOM 634 O GLN A 47 9.962 -2.219 -2.667 1.00 0.00 O ATOM 635 CB GLN A 47 11.988 -2.447 -5.434 1.00 0.00 C ATOM 636 CG GLN A 47 11.852 -2.421 -6.958 1.00 0.00 C ATOM 637 CD GLN A 47 12.995 -3.189 -7.624 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.155 -3.055 -7.270 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.605 -3.998 -8.604 1.00 0.00 N ATOM 0 H GLN A 47 12.018 0.055 -5.497 1.00 0.00 H new ATOM 0 HA GLN A 47 9.949 -1.903 -5.146 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.979 -2.094 -5.148 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.899 -3.472 -5.075 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.897 -2.859 -7.249 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.850 -1.389 -7.309 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.617 -4.062 -8.849 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.294 -4.554 -9.111 1.00 0.00 H new ATOM 648 N LYS A 48 12.050 -1.352 -2.656 1.00 0.00 N ATOM 649 CA LYS A 48 12.206 -1.456 -1.215 1.00 0.00 C ATOM 650 C LYS A 48 10.979 -0.853 -0.529 1.00 0.00 C ATOM 651 O LYS A 48 10.296 -1.530 0.237 1.00 0.00 O ATOM 652 CB LYS A 48 13.529 -0.828 -0.772 1.00 0.00 C ATOM 653 CG LYS A 48 14.716 -1.699 -1.190 1.00 0.00 C ATOM 654 CD LYS A 48 16.043 -1.013 -0.857 1.00 0.00 C ATOM 655 CE LYS A 48 17.194 -2.021 -0.849 1.00 0.00 C ATOM 656 NZ LYS A 48 18.013 -1.863 0.373 1.00 0.00 N ATOM 0 H LYS A 48 12.855 -0.960 -3.145 1.00 0.00 H new ATOM 0 HA LYS A 48 12.259 -2.502 -0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.629 0.165 -1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.531 -0.700 0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.662 -2.662 -0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.665 -1.900 -2.260 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.245 -0.230 -1.588 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.972 -0.529 0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.797 -3.035 -0.899 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.817 -1.878 -1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.244 -2.800 0.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.892 -1.359 0.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.480 -1.318 1.080 1.00 0.00 H new ATOM 670 N ALA A 49 10.736 0.415 -0.830 1.00 0.00 N ATOM 671 CA ALA A 49 9.603 1.117 -0.252 1.00 0.00 C ATOM 672 C ALA A 49 8.395 0.179 -0.208 1.00 0.00 C ATOM 673 O ALA A 49 7.993 -0.272 0.863 1.00 0.00 O ATOM 674 CB ALA A 49 9.326 2.388 -1.057 1.00 0.00 C ATOM 0 H ALA A 49 11.305 0.974 -1.466 1.00 0.00 H new ATOM 0 HA ALA A 49 9.821 1.421 0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.476 2.915 -0.624 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.204 3.033 -1.032 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.100 2.123 -2.090 1.00 0.00 H new ATOM 680 N ALA A 50 7.850 -0.086 -1.386 1.00 0.00 N ATOM 681 CA ALA A 50 6.696 -0.962 -1.496 1.00 0.00 C ATOM 682 C ALA A 50 6.896 -2.178 -0.589 1.00 0.00 C ATOM 683 O ALA A 50 6.103 -2.415 0.321 1.00 0.00 O ATOM 684 CB ALA A 50 6.490 -1.355 -2.961 1.00 0.00 C ATOM 0 H ALA A 50 8.186 0.290 -2.272 1.00 0.00 H new ATOM 0 HA ALA A 50 5.792 -0.449 -1.166 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.624 -2.012 -3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.323 -0.459 -3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.376 -1.875 -3.326 1.00 0.00 H new ATOM 690 N ILE A 51 7.959 -2.916 -0.869 1.00 0.00 N ATOM 691 CA ILE A 51 8.274 -4.102 -0.090 1.00 0.00 C ATOM 692 C ILE A 51 8.157 -3.773 1.400 1.00 0.00 C ATOM 693 O ILE A 51 7.401 -4.420 2.124 1.00 0.00 O ATOM 694 CB ILE A 51 9.641 -4.660 -0.491 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.622 -5.171 -1.933 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.103 -5.736 0.493 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.973 -5.781 -2.315 1.00 0.00 C ATOM 0 H ILE A 51 8.614 -2.716 -1.625 1.00 0.00 H new ATOM 0 HA ILE A 51 7.558 -4.897 -0.299 1.00 0.00 H new ATOM 0 HB ILE A 51 10.368 -3.850 -0.446 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.836 -5.917 -2.048 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.384 -4.351 -2.610 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.077 -6.116 0.185 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.180 -5.307 1.492 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.382 -6.553 0.504 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.934 -6.137 -3.345 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.753 -5.025 -2.222 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.196 -6.616 -1.651 1.00 0.00 H new ATOM 709 N ASN A 52 8.915 -2.769 1.813 1.00 0.00 N ATOM 710 CA ASN A 52 8.906 -2.347 3.204 1.00 0.00 C ATOM 711 C ASN A 52 7.459 -2.179 3.671 1.00 0.00 C ATOM 712 O ASN A 52 7.147 -2.422 4.836 1.00 0.00 O ATOM 713 CB ASN A 52 9.618 -1.003 3.376 1.00 0.00 C ATOM 714 CG ASN A 52 11.079 -1.205 3.783 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.430 -1.207 4.951 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.908 -1.374 2.756 1.00 0.00 N ATOM 0 H ASN A 52 9.540 -2.235 1.209 1.00 0.00 H new ATOM 0 HA ASN A 52 9.423 -3.106 3.791 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.571 -0.440 2.444 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.105 -0.410 4.133 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.904 -1.516 2.923 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.547 -1.361 1.802 1.00 0.00 H new ATOM 723 N THR A 53 6.614 -1.764 2.739 1.00 0.00 N ATOM 724 CA THR A 53 5.207 -1.560 3.042 1.00 0.00 C ATOM 725 C THR A 53 4.360 -2.663 2.404 1.00 0.00 C ATOM 726 O THR A 53 3.190 -2.448 2.089 1.00 0.00 O ATOM 727 CB THR A 53 4.823 -0.154 2.579 1.00 0.00 C ATOM 728 OG1 THR A 53 4.650 -0.287 1.171 1.00 0.00 O ATOM 729 CG2 THR A 53 5.974 0.844 2.720 1.00 0.00 C ATOM 0 H THR A 53 6.876 -1.563 1.774 1.00 0.00 H new ATOM 0 HA THR A 53 5.019 -1.627 4.113 1.00 0.00 H new ATOM 0 HB THR A 53 3.966 0.196 3.155 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.255 -0.979 0.831 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.648 1.826 2.378 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.276 0.906 3.766 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.819 0.512 2.117 1.00 0.00 H new ATOM 737 N SER A 54 4.983 -3.819 2.232 1.00 0.00 N ATOM 738 CA SER A 54 4.300 -4.956 1.638 1.00 0.00 C ATOM 739 C SER A 54 3.427 -4.490 0.471 1.00 0.00 C ATOM 740 O SER A 54 2.346 -5.033 0.245 1.00 0.00 O ATOM 741 CB SER A 54 3.451 -5.693 2.675 1.00 0.00 C ATOM 742 OG SER A 54 3.866 -7.046 2.841 1.00 0.00 O ATOM 0 H SER A 54 5.953 -3.993 2.493 1.00 0.00 H new ATOM 0 HA SER A 54 5.053 -5.651 1.266 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.516 -5.174 3.631 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.405 -5.670 2.370 1.00 0.00 H new ATOM 0 HG SER A 54 3.300 -7.482 3.512 1.00 0.00 H new ATOM 748 N ASN A 55 3.928 -3.490 -0.239 1.00 0.00 N ATOM 749 CA ASN A 55 3.206 -2.945 -1.376 1.00 0.00 C ATOM 750 C ASN A 55 1.737 -2.751 -0.998 1.00 0.00 C ATOM 751 O ASN A 55 0.847 -2.954 -1.822 1.00 0.00 O ATOM 752 CB ASN A 55 3.264 -3.897 -2.573 1.00 0.00 C ATOM 753 CG ASN A 55 3.855 -5.250 -2.169 1.00 0.00 C ATOM 754 OD1 ASN A 55 3.157 -6.236 -2.004 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.176 -5.240 -2.020 1.00 0.00 N ATOM 0 H ASN A 55 4.825 -3.043 -0.049 1.00 0.00 H new ATOM 0 HA ASN A 55 3.670 -1.996 -1.646 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.262 -4.040 -2.978 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.868 -3.454 -3.365 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.665 -6.094 -1.752 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.700 -4.379 -2.174 1.00 0.00 H new ATOM 762 N ALA A 56 1.527 -2.359 0.251 1.00 0.00 N ATOM 763 CA ALA A 56 0.181 -2.135 0.749 1.00 0.00 C ATOM 764 C ALA A 56 -0.529 -1.121 -0.151 1.00 0.00 C ATOM 765 O ALA A 56 -1.744 -1.188 -0.329 1.00 0.00 O ATOM 766 CB ALA A 56 0.246 -1.676 2.207 1.00 0.00 C ATOM 0 H ALA A 56 2.267 -2.191 0.932 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.397 -3.059 0.724 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.764 -1.508 2.581 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.733 -2.444 2.809 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.816 -0.749 2.272 1.00 0.00 H new ATOM 772 N GLY A 57 0.260 -0.206 -0.694 1.00 0.00 N ATOM 773 CA GLY A 57 -0.278 0.820 -1.571 1.00 0.00 C ATOM 774 C GLY A 57 0.828 1.758 -2.060 1.00 0.00 C ATOM 775 O GLY A 57 1.890 1.846 -1.445 1.00 0.00 O ATOM 0 H GLY A 57 1.268 -0.154 -0.544 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.768 0.353 -2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.039 1.394 -1.042 1.00 0.00 H new ATOM 779 N VAL A 58 0.541 2.435 -3.162 1.00 0.00 N ATOM 780 CA VAL A 58 1.497 3.363 -3.741 1.00 0.00 C ATOM 781 C VAL A 58 1.865 4.424 -2.702 1.00 0.00 C ATOM 782 O VAL A 58 3.032 4.790 -2.569 1.00 0.00 O ATOM 783 CB VAL A 58 0.932 3.961 -5.031 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.807 5.111 -5.532 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.770 2.886 -6.108 1.00 0.00 C ATOM 0 H VAL A 58 -0.341 2.359 -3.669 1.00 0.00 H new ATOM 0 HA VAL A 58 2.415 2.843 -4.015 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.056 4.365 -4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.383 5.518 -6.450 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.849 5.893 -4.774 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.814 4.743 -5.730 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.367 3.337 -7.015 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.740 2.440 -6.325 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.087 2.114 -5.752 1.00 0.00 H new ATOM 795 N GLU A 59 0.848 4.889 -1.991 1.00 0.00 N ATOM 796 CA GLU A 59 1.049 5.900 -0.968 1.00 0.00 C ATOM 797 C GLU A 59 1.975 5.369 0.128 1.00 0.00 C ATOM 798 O GLU A 59 2.880 6.072 0.575 1.00 0.00 O ATOM 799 CB GLU A 59 -0.287 6.361 -0.382 1.00 0.00 C ATOM 800 CG GLU A 59 -0.670 5.520 0.837 1.00 0.00 C ATOM 801 CD GLU A 59 -2.037 5.937 1.383 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.266 7.163 1.465 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.823 5.020 1.706 1.00 0.00 O ATOM 0 H GLU A 59 -0.119 4.583 -2.104 1.00 0.00 H new ATOM 0 HA GLU A 59 1.523 6.766 -1.429 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.220 7.411 -0.097 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.066 6.285 -1.140 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.690 4.465 0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.086 5.634 1.614 1.00 0.00 H new ATOM 810 N GLU A 60 1.716 4.134 0.530 1.00 0.00 N ATOM 811 CA GLU A 60 2.515 3.501 1.566 1.00 0.00 C ATOM 812 C GLU A 60 3.971 3.380 1.113 1.00 0.00 C ATOM 813 O GLU A 60 4.884 3.778 1.835 1.00 0.00 O ATOM 814 CB GLU A 60 1.942 2.132 1.941 1.00 0.00 C ATOM 815 CG GLU A 60 1.095 2.222 3.212 1.00 0.00 C ATOM 816 CD GLU A 60 1.185 0.928 4.023 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.302 0.633 4.499 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.134 0.263 4.149 1.00 0.00 O ATOM 0 H GLU A 60 0.964 3.554 0.157 1.00 0.00 H new ATOM 0 HA GLU A 60 2.483 4.128 2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.334 1.751 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.755 1.422 2.091 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.433 3.061 3.820 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.056 2.418 2.948 1.00 0.00 H new ATOM 825 N ALA A 61 4.143 2.829 -0.079 1.00 0.00 N ATOM 826 CA ALA A 61 5.473 2.651 -0.637 1.00 0.00 C ATOM 827 C ALA A 61 6.215 3.989 -0.611 1.00 0.00 C ATOM 828 O ALA A 61 7.285 4.098 -0.014 1.00 0.00 O ATOM 829 CB ALA A 61 5.362 2.073 -2.049 1.00 0.00 C ATOM 0 H ALA A 61 3.383 2.500 -0.675 1.00 0.00 H new ATOM 0 HA ALA A 61 6.048 1.943 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.360 1.940 -2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.854 1.110 -2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.793 2.757 -2.679 1.00 0.00 H new ATOM 835 N MET A 62 5.618 4.973 -1.267 1.00 0.00 N ATOM 836 CA MET A 62 6.209 6.299 -1.328 1.00 0.00 C ATOM 837 C MET A 62 6.512 6.829 0.076 1.00 0.00 C ATOM 838 O MET A 62 7.639 7.229 0.362 1.00 0.00 O ATOM 839 CB MET A 62 5.249 7.255 -2.038 1.00 0.00 C ATOM 840 CG MET A 62 6.014 8.253 -2.910 1.00 0.00 C ATOM 841 SD MET A 62 4.945 9.608 -3.367 1.00 0.00 S ATOM 842 CE MET A 62 5.303 10.746 -2.039 1.00 0.00 C ATOM 0 H MET A 62 4.731 4.879 -1.761 1.00 0.00 H new ATOM 0 HA MET A 62 7.145 6.233 -1.882 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.554 6.686 -2.655 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.654 7.793 -1.300 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.882 8.630 -2.370 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.387 7.755 -3.805 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.388 11.258 -1.742 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.704 10.197 -1.187 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.036 11.479 -2.376 1.00 0.00 H new ATOM 852 N ASN A 63 5.485 6.814 0.913 1.00 0.00 N ATOM 853 CA ASN A 63 5.627 7.288 2.279 1.00 0.00 C ATOM 854 C ASN A 63 6.947 6.775 2.858 1.00 0.00 C ATOM 855 O ASN A 63 7.700 7.536 3.465 1.00 0.00 O ATOM 856 CB ASN A 63 4.490 6.770 3.162 1.00 0.00 C ATOM 857 CG ASN A 63 3.730 7.927 3.813 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.270 8.989 4.075 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.450 7.663 4.058 1.00 0.00 N ATOM 0 H ASN A 63 4.552 6.481 0.672 1.00 0.00 H new ATOM 0 HA ASN A 63 5.603 8.378 2.262 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.804 6.171 2.563 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.894 6.115 3.934 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.857 8.371 4.491 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.061 6.752 3.813 1.00 0.00 H new ATOM 866 N TRP A 64 7.188 5.489 2.650 1.00 0.00 N ATOM 867 CA TRP A 64 8.404 4.866 3.143 1.00 0.00 C ATOM 868 C TRP A 64 9.595 5.576 2.496 1.00 0.00 C ATOM 869 O TRP A 64 10.563 5.915 3.174 1.00 0.00 O ATOM 870 CB TRP A 64 8.392 3.359 2.882 1.00 0.00 C ATOM 871 CG TRP A 64 9.618 2.623 3.428 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.733 1.957 4.585 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.906 2.506 2.788 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.996 1.421 4.737 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.732 1.766 3.609 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.359 3.009 1.555 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.060 1.461 3.288 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.689 2.697 1.249 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.533 1.952 2.065 1.00 0.00 C ATOM 0 H TRP A 64 6.561 4.861 2.146 1.00 0.00 H new ATOM 0 HA TRP A 64 8.481 4.973 4.225 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.495 2.930 3.329 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.326 3.187 1.808 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.937 1.853 5.308 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.328 0.873 5.531 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.730 3.590 0.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.686 0.879 3.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.087 3.061 0.313 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.549 1.753 1.757 1.00 0.00 H new ATOM 890 N LEU A 65 9.484 5.779 1.191 1.00 0.00 N ATOM 891 CA LEU A 65 10.540 6.442 0.445 1.00 0.00 C ATOM 892 C LEU A 65 10.796 7.824 1.050 1.00 0.00 C ATOM 893 O LEU A 65 11.944 8.247 1.178 1.00 0.00 O ATOM 894 CB LEU A 65 10.202 6.477 -1.046 1.00 0.00 C ATOM 895 CG LEU A 65 10.449 5.181 -1.821 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.188 4.739 -2.567 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.650 5.323 -2.758 1.00 0.00 C ATOM 0 H LEU A 65 8.679 5.496 0.632 1.00 0.00 H new ATOM 0 HA LEU A 65 11.471 5.881 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.151 6.747 -1.154 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.785 7.272 -1.512 1.00 0.00 H new ATOM 0 HG LEU A 65 10.691 4.396 -1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.391 3.816 -3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.383 4.570 -1.852 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.891 5.516 -3.271 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.804 4.388 -3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.462 6.126 -3.471 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.541 5.556 -2.175 1.00 0.00 H new ATOM 909 N LEU A 66 9.707 8.489 1.406 1.00 0.00 N ATOM 910 CA LEU A 66 9.799 9.815 1.995 1.00 0.00 C ATOM 911 C LEU A 66 10.457 9.712 3.372 1.00 0.00 C ATOM 912 O LEU A 66 10.810 10.726 3.972 1.00 0.00 O ATOM 913 CB LEU A 66 8.424 10.487 2.019 1.00 0.00 C ATOM 914 CG LEU A 66 7.637 10.451 0.708 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.289 11.158 0.858 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.462 11.031 -0.443 1.00 0.00 C ATOM 0 H LEU A 66 8.756 8.135 1.298 1.00 0.00 H new ATOM 0 HA LEU A 66 10.433 10.459 1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.823 10.011 2.794 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.556 11.529 2.312 1.00 0.00 H new ATOM 0 HG LEU A 66 7.429 9.409 0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.750 11.118 -0.088 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.702 10.662 1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.453 12.199 1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.879 10.993 -1.363 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.721 12.066 -0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.374 10.447 -0.567 1.00 0.00 H new ATOM 928 N SER A 67 10.603 8.479 3.832 1.00 0.00 N ATOM 929 CA SER A 67 11.213 8.230 5.127 1.00 0.00 C ATOM 930 C SER A 67 12.561 7.529 4.945 1.00 0.00 C ATOM 931 O SER A 67 13.396 7.537 5.849 1.00 0.00 O ATOM 932 CB SER A 67 10.295 7.391 6.018 1.00 0.00 C ATOM 933 OG SER A 67 10.594 7.557 7.401 1.00 0.00 O ATOM 0 H SER A 67 10.309 7.641 3.331 1.00 0.00 H new ATOM 0 HA SER A 67 11.373 9.190 5.619 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.258 7.672 5.835 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.393 6.339 5.750 1.00 0.00 H new ATOM 0 HG SER A 67 9.985 7.006 7.936 1.00 0.00 H new ATOM 939 N HIS A 68 12.732 6.940 3.771 1.00 0.00 N ATOM 940 CA HIS A 68 13.964 6.236 3.459 1.00 0.00 C ATOM 941 C HIS A 68 14.650 6.906 2.266 1.00 0.00 C ATOM 942 O HIS A 68 15.477 6.290 1.595 1.00 0.00 O ATOM 943 CB HIS A 68 13.695 4.747 3.229 1.00 0.00 C ATOM 944 CG HIS A 68 13.396 3.975 4.491 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.270 3.044 5.026 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.312 4.005 5.319 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.726 2.543 6.125 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.512 3.139 6.305 1.00 0.00 N ATOM 0 H HIS A 68 12.038 6.936 3.024 1.00 0.00 H new ATOM 0 HA HIS A 68 14.646 6.296 4.307 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.854 4.642 2.543 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.562 4.303 2.740 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.439 4.628 5.193 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.166 1.794 6.766 1.00 0.00 H new ATOM 0 HE2 HIS A 68 11.865 2.950 7.071 1.00 0.00 H new ATOM 956 N MET A 69 14.281 8.158 2.039 1.00 0.00 N ATOM 957 CA MET A 69 14.850 8.918 0.940 1.00 0.00 C ATOM 958 C MET A 69 16.313 9.271 1.217 1.00 0.00 C ATOM 959 O MET A 69 17.179 9.053 0.371 1.00 0.00 O ATOM 960 CB MET A 69 14.045 10.203 0.736 1.00 0.00 C ATOM 961 CG MET A 69 13.287 10.170 -0.593 1.00 0.00 C ATOM 962 SD MET A 69 14.411 10.477 -1.945 1.00 0.00 S ATOM 963 CE MET A 69 13.540 9.650 -3.266 1.00 0.00 C ATOM 0 H MET A 69 13.595 8.665 2.598 1.00 0.00 H new ATOM 0 HA MET A 69 14.807 8.305 0.039 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.340 10.329 1.558 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.715 11.063 0.756 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.806 9.201 -0.722 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.497 10.920 -0.589 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.217 9.494 -4.106 1.00 0.00 H new ATOM 0 HE2 MET A 69 13.173 8.687 -2.912 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.698 10.264 -3.587 1.00 0.00 H new ATOM 973 N ASP A 70 16.543 9.810 2.405 1.00 0.00 N ATOM 974 CA ASP A 70 17.887 10.195 2.804 1.00 0.00 C ATOM 975 C ASP A 70 18.448 9.147 3.767 1.00 0.00 C ATOM 976 O ASP A 70 18.873 9.479 4.873 1.00 0.00 O ATOM 977 CB ASP A 70 17.881 11.545 3.525 1.00 0.00 C ATOM 978 CG ASP A 70 16.901 11.648 4.696 1.00 0.00 C ATOM 979 OD1 ASP A 70 16.402 10.582 5.114 1.00 0.00 O ATOM 980 OD2 ASP A 70 16.673 12.792 5.145 1.00 0.00 O ATOM 0 H ASP A 70 15.822 9.989 3.104 1.00 0.00 H new ATOM 0 HA ASP A 70 18.498 10.269 1.905 1.00 0.00 H new ATOM 0 HB2 ASP A 70 18.887 11.748 3.893 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.643 12.325 2.802 1.00 0.00 H new ATOM 985 N ASP A 71 18.432 7.903 3.312 1.00 0.00 N ATOM 986 CA ASP A 71 18.934 6.804 4.119 1.00 0.00 C ATOM 987 C ASP A 71 20.022 6.061 3.340 1.00 0.00 C ATOM 988 O ASP A 71 20.055 6.110 2.112 1.00 0.00 O ATOM 989 CB ASP A 71 17.821 5.807 4.445 1.00 0.00 C ATOM 990 CG ASP A 71 17.269 5.897 5.869 1.00 0.00 C ATOM 991 OD1 ASP A 71 17.939 6.551 6.697 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.190 5.309 6.098 1.00 0.00 O ATOM 0 H ASP A 71 18.079 7.632 2.394 1.00 0.00 H new ATOM 0 HA ASP A 71 19.329 7.219 5.046 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.001 5.959 3.743 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.198 4.798 4.281 1.00 0.00 H new ATOM 997 N PRO A 72 20.909 5.372 4.107 1.00 0.00 N ATOM 998 CA PRO A 72 21.995 4.619 3.503 1.00 0.00 C ATOM 999 C PRO A 72 21.480 3.323 2.873 1.00 0.00 C ATOM 1000 O PRO A 72 22.030 2.850 1.880 1.00 0.00 O ATOM 1001 CB PRO A 72 22.983 4.378 4.632 1.00 0.00 C ATOM 1002 CG PRO A 72 22.205 4.596 5.920 1.00 0.00 C ATOM 1003 CD PRO A 72 20.901 5.291 5.565 1.00 0.00 C ATOM 0 HA PRO A 72 22.472 5.155 2.682 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.389 3.367 4.587 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.828 5.064 4.565 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.008 3.644 6.413 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.783 5.202 6.617 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.041 4.727 5.926 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.845 6.282 6.016 1.00 0.00 H new ATOM 1011 N ASP A 73 20.429 2.786 3.476 1.00 0.00 N ATOM 1012 CA ASP A 73 19.834 1.555 2.987 1.00 0.00 C ATOM 1013 C ASP A 73 19.254 1.793 1.591 1.00 0.00 C ATOM 1014 O ASP A 73 19.352 0.931 0.719 1.00 0.00 O ATOM 1015 CB ASP A 73 18.696 1.092 3.899 1.00 0.00 C ATOM 1016 CG ASP A 73 18.966 1.244 5.397 1.00 0.00 C ATOM 1017 OD1 ASP A 73 19.725 0.404 5.925 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.406 2.198 5.981 1.00 0.00 O ATOM 0 H ASP A 73 19.975 3.182 4.299 1.00 0.00 H new ATOM 0 HA ASP A 73 20.611 0.791 2.965 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.797 1.655 3.648 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.485 0.044 3.688 1.00 0.00 H new ATOM 1023 N ILE A 74 18.663 2.967 1.423 1.00 0.00 N ATOM 1024 CA ILE A 74 18.067 3.329 0.149 1.00 0.00 C ATOM 1025 C ILE A 74 19.036 2.976 -0.981 1.00 0.00 C ATOM 1026 O ILE A 74 18.614 2.702 -2.103 1.00 0.00 O ATOM 1027 CB ILE A 74 17.640 4.799 0.155 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.393 5.011 -0.705 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.794 5.707 -0.274 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.177 4.315 -0.089 1.00 0.00 C ATOM 0 H ILE A 74 18.584 3.680 2.148 1.00 0.00 H new ATOM 0 HA ILE A 74 17.155 2.756 -0.021 1.00 0.00 H new ATOM 0 HB ILE A 74 17.377 5.074 1.176 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.193 6.078 -0.806 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.569 4.623 -1.708 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.464 6.746 -0.261 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.630 5.583 0.415 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.112 5.440 -1.282 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.304 4.481 -0.720 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.370 3.245 -0.012 1.00 0.00 H new ATOM 0 HD13 ILE A 74 14.989 4.722 0.905 1.00 0.00 H new ATOM 1042 N ASP A 75 20.318 2.993 -0.646 1.00 0.00 N ATOM 1043 CA ASP A 75 21.350 2.678 -1.618 1.00 0.00 C ATOM 1044 C ASP A 75 21.649 1.178 -1.570 1.00 0.00 C ATOM 1045 O ASP A 75 21.925 0.563 -2.599 1.00 0.00 O ATOM 1046 CB ASP A 75 22.647 3.429 -1.308 1.00 0.00 C ATOM 1047 CG ASP A 75 22.524 4.954 -1.296 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.488 5.443 -1.793 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.470 5.595 -0.789 1.00 0.00 O ATOM 0 H ASP A 75 20.665 3.220 0.286 1.00 0.00 H new ATOM 0 HA ASP A 75 20.988 2.975 -2.602 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.015 3.102 -0.336 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.398 3.146 -2.045 1.00 0.00 H new ATOM 1054 N ALA A 76 21.585 0.633 -0.364 1.00 0.00 N ATOM 1055 CA ALA A 76 21.846 -0.783 -0.168 1.00 0.00 C ATOM 1056 C ALA A 76 21.015 -1.593 -1.166 1.00 0.00 C ATOM 1057 O ALA A 76 19.900 -1.204 -1.511 1.00 0.00 O ATOM 1058 CB ALA A 76 21.545 -1.162 1.283 1.00 0.00 C ATOM 0 H ALA A 76 21.356 1.146 0.487 1.00 0.00 H new ATOM 0 HA ALA A 76 22.896 -1.009 -0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.741 -2.224 1.430 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.181 -0.580 1.950 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.499 -0.952 1.504 1.00 0.00 H new ATOM 1064 N PRO A 77 21.605 -2.733 -1.613 1.00 0.00 N ATOM 1065 CA PRO A 77 20.932 -3.601 -2.565 1.00 0.00 C ATOM 1066 C PRO A 77 19.820 -4.402 -1.884 1.00 0.00 C ATOM 1067 O PRO A 77 19.878 -4.654 -0.682 1.00 0.00 O ATOM 1068 CB PRO A 77 22.030 -4.480 -3.141 1.00 0.00 C ATOM 1069 CG PRO A 77 23.189 -4.394 -2.163 1.00 0.00 C ATOM 1070 CD PRO A 77 22.924 -3.225 -1.227 1.00 0.00 C ATOM 0 HA PRO A 77 20.428 -3.047 -3.357 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.688 -5.509 -3.252 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.328 -4.134 -4.131 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.282 -5.322 -1.598 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.129 -4.250 -2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 77 22.939 -3.541 -0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.683 -2.450 -1.336 1.00 0.00 H new ATOM 1078 N ILE A 78 18.833 -4.780 -2.683 1.00 0.00 N ATOM 1079 CA ILE A 78 17.709 -5.548 -2.173 1.00 0.00 C ATOM 1080 C ILE A 78 18.152 -6.992 -1.931 1.00 0.00 C ATOM 1081 O ILE A 78 17.983 -7.521 -0.834 1.00 0.00 O ATOM 1082 CB ILE A 78 16.506 -5.422 -3.109 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.840 -4.052 -2.965 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.515 -6.566 -2.886 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.878 -3.785 -4.124 1.00 0.00 C ATOM 0 H ILE A 78 18.788 -4.569 -3.680 1.00 0.00 H new ATOM 0 HA ILE A 78 17.379 -5.150 -1.213 1.00 0.00 H new ATOM 0 HB ILE A 78 16.863 -5.501 -4.136 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.299 -4.004 -2.020 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.603 -3.274 -2.935 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.669 -6.452 -3.564 1.00 0.00 H new ATOM 0 HG22 ILE A 78 16.009 -7.518 -3.079 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.160 -6.544 -1.856 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.418 -2.805 -3.997 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.427 -3.809 -5.065 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.102 -4.551 -4.137 1.00 0.00 H new