USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 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= 0.407 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -11! C(o=-11!,f=-17!) USER MOD Set 2.1: A 39 MET CE :methyl 150:sc= -5.78! (180deg=-7.18!) USER MOD Set 2.2: A 62 MET CE :methyl -150:sc= -0.31 (180deg=-2.13) USER MOD Single : A 29 ASN : amide:sc= -3.36! C(o=-3.4!,f=-20!) USER MOD Single : A 35 GLN : amide:sc= -2.95! C(o=-3!,f=-4.7!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 46 CYS SG : rot 120:sc= -6.86! USER MOD Single : A 47 GLN : amide:sc= -0.125 K(o=-0.13,f=-2.1!) USER MOD Single : A 48 LYS NZ :NH3+ 142:sc= 0.326 (180deg=-0.135) USER MOD Single : A 52 ASN : amide:sc= -5.78! C(o=-5.8!,f=-5.3!) USER MOD Single : A 53 THR OG1 : rot 6:sc= 0.324! USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -3.23! C(o=-3.2!,f=-4.6!) USER MOD Single : A 63 ASN : amide:sc= -0.0076 X(o=-0.0076,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -9.78! C(o=-9.8!,f=-12!) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.445 -6.328 -4.333 1.00 0.00 N ATOM 351 CA ALA A 28 8.248 -4.952 -4.756 1.00 0.00 C ATOM 352 C ALA A 28 7.236 -4.916 -5.903 1.00 0.00 C ATOM 353 O ALA A 28 7.610 -5.024 -7.070 1.00 0.00 O ATOM 354 CB ALA A 28 9.594 -4.340 -5.148 1.00 0.00 C ATOM 0 HA ALA A 28 7.843 -4.354 -3.939 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.446 -3.308 -5.465 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.268 -4.363 -4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.029 -4.912 -5.967 1.00 0.00 H new ATOM 360 N ASN A 29 5.973 -4.763 -5.531 1.00 0.00 N ATOM 361 CA ASN A 29 4.904 -4.711 -6.514 1.00 0.00 C ATOM 362 C ASN A 29 5.372 -3.905 -7.727 1.00 0.00 C ATOM 363 O ASN A 29 5.854 -2.783 -7.583 1.00 0.00 O ATOM 364 CB ASN A 29 3.662 -4.025 -5.941 1.00 0.00 C ATOM 365 CG ASN A 29 2.450 -4.238 -6.850 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.208 -3.496 -7.788 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.706 -5.290 -6.522 1.00 0.00 N ATOM 0 H ASN A 29 5.666 -4.673 -4.562 1.00 0.00 H new ATOM 0 HA ASN A 29 4.654 -5.734 -6.795 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.450 -4.420 -4.947 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.852 -2.958 -5.826 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.875 -5.517 -7.068 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.966 -5.870 -5.724 1.00 0.00 H new ATOM 374 N GLU A 30 5.214 -4.510 -8.896 1.00 0.00 N ATOM 375 CA GLU A 30 5.614 -3.862 -10.134 1.00 0.00 C ATOM 376 C GLU A 30 4.676 -2.695 -10.449 1.00 0.00 C ATOM 377 O GLU A 30 5.060 -1.756 -11.145 1.00 0.00 O ATOM 378 CB GLU A 30 5.651 -4.864 -11.289 1.00 0.00 C ATOM 379 CG GLU A 30 7.037 -5.498 -11.422 1.00 0.00 C ATOM 380 CD GLU A 30 7.693 -5.109 -12.748 1.00 0.00 C ATOM 381 OE1 GLU A 30 6.999 -5.227 -13.781 1.00 0.00 O ATOM 382 OE2 GLU A 30 8.874 -4.703 -12.699 1.00 0.00 O ATOM 0 H GLU A 30 4.815 -5.441 -9.012 1.00 0.00 H new ATOM 0 HA GLU A 30 6.622 -3.467 -10.007 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.906 -5.642 -11.124 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.386 -4.362 -12.219 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.668 -5.179 -10.593 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.952 -6.583 -11.359 1.00 0.00 H new ATOM 389 N GLU A 31 3.464 -2.792 -9.923 1.00 0.00 N ATOM 390 CA GLU A 31 2.469 -1.756 -10.140 1.00 0.00 C ATOM 391 C GLU A 31 2.769 -0.540 -9.262 1.00 0.00 C ATOM 392 O GLU A 31 2.672 0.598 -9.719 1.00 0.00 O ATOM 393 CB GLU A 31 1.058 -2.288 -9.877 1.00 0.00 C ATOM 394 CG GLU A 31 0.139 -2.018 -11.070 1.00 0.00 C ATOM 395 CD GLU A 31 -1.101 -1.232 -10.641 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.559 -1.472 -9.503 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.563 -0.409 -11.461 1.00 0.00 O ATOM 0 H GLU A 31 3.149 -3.572 -9.347 1.00 0.00 H new ATOM 0 HA GLU A 31 2.516 -1.446 -11.184 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.100 -3.359 -9.681 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.648 -1.816 -8.984 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.682 -1.460 -11.833 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.163 -2.963 -11.522 1.00 0.00 H new ATOM 404 N ILE A 32 3.126 -0.821 -8.018 1.00 0.00 N ATOM 405 CA ILE A 32 3.441 0.236 -7.072 1.00 0.00 C ATOM 406 C ILE A 32 4.783 0.867 -7.448 1.00 0.00 C ATOM 407 O ILE A 32 4.978 2.069 -7.273 1.00 0.00 O ATOM 408 CB ILE A 32 3.392 -0.296 -5.638 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.079 -1.035 -5.373 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.630 0.829 -4.628 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.941 -1.394 -3.892 1.00 0.00 C ATOM 0 H ILE A 32 3.204 -1.766 -7.643 1.00 0.00 H new ATOM 0 HA ILE A 32 2.692 1.026 -7.120 1.00 0.00 H new ATOM 0 HB ILE A 32 4.199 -1.018 -5.513 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.239 -0.412 -5.680 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.040 -1.942 -5.976 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.590 0.424 -3.617 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.610 1.273 -4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.860 1.591 -4.744 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.999 -1.918 -3.731 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.770 -2.037 -3.595 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.956 -0.483 -3.294 1.00 0.00 H new ATOM 423 N VAL A 33 5.674 0.029 -7.957 1.00 0.00 N ATOM 424 CA VAL A 33 6.992 0.490 -8.358 1.00 0.00 C ATOM 425 C VAL A 33 6.876 1.272 -9.668 1.00 0.00 C ATOM 426 O VAL A 33 7.360 2.399 -9.767 1.00 0.00 O ATOM 427 CB VAL A 33 7.955 -0.696 -8.453 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.251 -0.294 -9.159 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.242 -1.280 -7.069 1.00 0.00 C ATOM 0 H VAL A 33 5.509 -0.967 -8.101 1.00 0.00 H new ATOM 0 HA VAL A 33 7.404 1.167 -7.610 1.00 0.00 H new ATOM 0 HB VAL A 33 7.475 -1.471 -9.051 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.918 -1.155 -9.213 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.024 0.053 -10.167 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.736 0.506 -8.600 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.929 -2.121 -7.164 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.692 -0.514 -6.437 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.310 -1.621 -6.618 1.00 0.00 H new ATOM 439 N ALA A 34 6.233 0.643 -10.641 1.00 0.00 N ATOM 440 CA ALA A 34 6.048 1.267 -11.940 1.00 0.00 C ATOM 441 C ALA A 34 5.435 2.656 -11.752 1.00 0.00 C ATOM 442 O ALA A 34 5.747 3.582 -12.498 1.00 0.00 O ATOM 443 CB ALA A 34 5.185 0.362 -12.822 1.00 0.00 C ATOM 0 H ALA A 34 5.834 -0.292 -10.556 1.00 0.00 H new ATOM 0 HA ALA A 34 7.006 1.396 -12.444 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.046 0.830 -13.797 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.679 -0.601 -12.949 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.214 0.212 -12.350 1.00 0.00 H new ATOM 449 N GLN A 35 4.572 2.756 -10.751 1.00 0.00 N ATOM 450 CA GLN A 35 3.912 4.016 -10.456 1.00 0.00 C ATOM 451 C GLN A 35 4.909 5.011 -9.858 1.00 0.00 C ATOM 452 O GLN A 35 4.988 6.156 -10.299 1.00 0.00 O ATOM 453 CB GLN A 35 2.721 3.804 -9.519 1.00 0.00 C ATOM 454 CG GLN A 35 1.501 3.295 -10.290 1.00 0.00 C ATOM 455 CD GLN A 35 0.359 2.938 -9.336 1.00 0.00 C ATOM 456 OE1 GLN A 35 -0.406 3.782 -8.899 1.00 0.00 O ATOM 457 NE2 GLN A 35 0.288 1.644 -9.037 1.00 0.00 N ATOM 0 H GLN A 35 4.315 1.985 -10.135 1.00 0.00 H new ATOM 0 HA GLN A 35 3.530 4.431 -11.389 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.988 3.089 -8.741 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.475 4.741 -9.020 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.167 4.058 -10.994 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.777 2.419 -10.877 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.961 0.990 -9.438 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.439 1.305 -8.407 1.00 0.00 H new ATOM 466 N LEU A 36 5.646 4.536 -8.864 1.00 0.00 N ATOM 467 CA LEU A 36 6.635 5.369 -8.202 1.00 0.00 C ATOM 468 C LEU A 36 7.724 5.756 -9.205 1.00 0.00 C ATOM 469 O LEU A 36 7.974 6.939 -9.430 1.00 0.00 O ATOM 470 CB LEU A 36 7.172 4.672 -6.951 1.00 0.00 C ATOM 471 CG LEU A 36 6.159 4.435 -5.829 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.519 3.186 -5.020 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.024 5.673 -4.941 1.00 0.00 C ATOM 0 H LEU A 36 5.578 3.585 -8.502 1.00 0.00 H new ATOM 0 HA LEU A 36 6.179 6.295 -7.852 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.589 3.709 -7.246 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.994 5.267 -6.552 1.00 0.00 H new ATOM 0 HG LEU A 36 5.184 4.256 -6.282 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.783 3.040 -4.229 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.523 2.316 -5.677 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.507 3.311 -4.578 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.298 5.477 -4.152 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.990 5.908 -4.495 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.687 6.517 -5.543 1.00 0.00 H new ATOM 485 N VAL A 37 8.342 4.736 -9.781 1.00 0.00 N ATOM 486 CA VAL A 37 9.399 4.954 -10.755 1.00 0.00 C ATOM 487 C VAL A 37 8.953 6.025 -11.753 1.00 0.00 C ATOM 488 O VAL A 37 9.784 6.710 -12.347 1.00 0.00 O ATOM 489 CB VAL A 37 9.774 3.631 -11.425 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.835 3.846 -12.507 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.246 2.607 -10.391 1.00 0.00 C ATOM 0 H VAL A 37 8.131 3.756 -9.592 1.00 0.00 H new ATOM 0 HA VAL A 37 10.301 5.321 -10.265 1.00 0.00 H new ATOM 0 HB VAL A 37 8.880 3.234 -11.906 1.00 0.00 H new ATOM 0 HG11 VAL A 37 11.084 2.890 -12.968 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.448 4.525 -13.267 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.730 4.276 -12.058 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.506 1.676 -10.894 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.121 2.994 -9.869 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.448 2.421 -9.673 1.00 0.00 H new ATOM 501 N SER A 38 7.641 6.134 -11.908 1.00 0.00 N ATOM 502 CA SER A 38 7.075 7.109 -12.824 1.00 0.00 C ATOM 503 C SER A 38 6.988 8.477 -12.145 1.00 0.00 C ATOM 504 O SER A 38 7.294 9.499 -12.757 1.00 0.00 O ATOM 505 CB SER A 38 5.693 6.670 -13.311 1.00 0.00 C ATOM 506 OG SER A 38 5.658 6.486 -14.724 1.00 0.00 O ATOM 0 H SER A 38 6.955 5.563 -11.415 1.00 0.00 H new ATOM 0 HA SER A 38 7.730 7.182 -13.692 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.413 5.739 -12.817 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.953 7.418 -13.024 1.00 0.00 H new ATOM 0 HG SER A 38 4.759 6.204 -14.995 1.00 0.00 H new ATOM 512 N MET A 39 6.569 8.452 -10.888 1.00 0.00 N ATOM 513 CA MET A 39 6.437 9.678 -10.119 1.00 0.00 C ATOM 514 C MET A 39 7.750 10.464 -10.111 1.00 0.00 C ATOM 515 O MET A 39 7.744 11.690 -10.015 1.00 0.00 O ATOM 516 CB MET A 39 6.037 9.338 -8.681 1.00 0.00 C ATOM 517 CG MET A 39 4.556 8.959 -8.600 1.00 0.00 C ATOM 518 SD MET A 39 4.003 9.022 -6.904 1.00 0.00 S ATOM 519 CE MET A 39 3.549 7.312 -6.664 1.00 0.00 C ATOM 0 H MET A 39 6.317 7.602 -10.383 1.00 0.00 H new ATOM 0 HA MET A 39 5.668 10.295 -10.584 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.648 8.513 -8.315 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.234 10.192 -8.033 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.964 9.641 -9.210 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.406 7.958 -9.003 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.693 7.041 -5.618 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.502 7.172 -6.934 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.174 6.678 -7.293 1.00 0.00 H new ATOM 529 N GLY A 40 8.845 9.725 -10.212 1.00 0.00 N ATOM 530 CA GLY A 40 10.163 10.337 -10.217 1.00 0.00 C ATOM 531 C GLY A 40 11.024 9.795 -9.074 1.00 0.00 C ATOM 532 O GLY A 40 11.743 10.551 -8.422 1.00 0.00 O ATOM 0 H GLY A 40 8.847 8.708 -10.291 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.654 10.143 -11.171 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.066 11.419 -10.123 1.00 0.00 H new ATOM 536 N PHE A 41 10.923 8.491 -8.866 1.00 0.00 N ATOM 537 CA PHE A 41 11.683 7.840 -7.813 1.00 0.00 C ATOM 538 C PHE A 41 12.638 6.794 -8.393 1.00 0.00 C ATOM 539 O PHE A 41 12.626 6.536 -9.596 1.00 0.00 O ATOM 540 CB PHE A 41 10.674 7.141 -6.900 1.00 0.00 C ATOM 541 CG PHE A 41 9.958 8.082 -5.929 1.00 0.00 C ATOM 542 CD1 PHE A 41 10.501 8.343 -4.710 1.00 0.00 C ATOM 543 CD2 PHE A 41 8.778 8.657 -6.285 1.00 0.00 C ATOM 544 CE1 PHE A 41 9.836 9.217 -3.809 1.00 0.00 C ATOM 545 CE2 PHE A 41 8.113 9.531 -5.385 1.00 0.00 C ATOM 546 CZ PHE A 41 8.656 9.792 -4.165 1.00 0.00 C ATOM 0 H PHE A 41 10.326 7.867 -9.409 1.00 0.00 H new ATOM 0 HA PHE A 41 12.278 8.577 -7.273 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.930 6.637 -7.517 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.190 6.370 -6.328 1.00 0.00 H new ATOM 0 HD1 PHE A 41 11.438 7.886 -4.427 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.347 8.449 -7.253 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.268 9.425 -2.841 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.177 9.988 -5.669 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.150 10.456 -3.479 1.00 0.00 H new ATOM 556 N SER A 42 13.442 6.220 -7.510 1.00 0.00 N ATOM 557 CA SER A 42 14.401 5.208 -7.919 1.00 0.00 C ATOM 558 C SER A 42 13.780 3.816 -7.790 1.00 0.00 C ATOM 559 O SER A 42 13.418 3.393 -6.693 1.00 0.00 O ATOM 560 CB SER A 42 15.683 5.297 -7.089 1.00 0.00 C ATOM 561 OG SER A 42 15.853 6.585 -6.505 1.00 0.00 O ATOM 0 H SER A 42 13.449 6.436 -6.513 1.00 0.00 H new ATOM 0 HA SER A 42 14.663 5.386 -8.962 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.659 4.543 -6.302 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.541 5.070 -7.722 1.00 0.00 H new ATOM 0 HG SER A 42 15.565 6.560 -5.569 1.00 0.00 H new ATOM 567 N GLN A 43 13.677 3.141 -8.925 1.00 0.00 N ATOM 568 CA GLN A 43 13.106 1.805 -8.953 1.00 0.00 C ATOM 569 C GLN A 43 13.544 1.015 -7.717 1.00 0.00 C ATOM 570 O GLN A 43 12.712 0.619 -6.903 1.00 0.00 O ATOM 571 CB GLN A 43 13.491 1.070 -10.238 1.00 0.00 C ATOM 572 CG GLN A 43 12.802 -0.293 -10.318 1.00 0.00 C ATOM 573 CD GLN A 43 13.264 -1.070 -11.553 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.410 -1.005 -11.966 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.310 -1.804 -12.118 1.00 0.00 N ATOM 0 H GLN A 43 13.979 3.494 -9.833 1.00 0.00 H new ATOM 0 HA GLN A 43 12.020 1.895 -8.937 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.214 1.673 -11.103 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.572 0.938 -10.275 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.021 -0.869 -9.419 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.721 -0.157 -10.353 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.371 -1.813 -11.720 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.518 -2.358 -12.949 1.00 0.00 H new ATOM 584 N LEU A 44 14.849 0.810 -7.617 1.00 0.00 N ATOM 585 CA LEU A 44 15.407 0.075 -6.495 1.00 0.00 C ATOM 586 C LEU A 44 14.686 0.489 -5.211 1.00 0.00 C ATOM 587 O LEU A 44 14.220 -0.361 -4.454 1.00 0.00 O ATOM 588 CB LEU A 44 16.925 0.260 -6.436 1.00 0.00 C ATOM 589 CG LEU A 44 17.578 0.012 -5.074 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.815 -1.482 -4.844 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.864 0.826 -4.927 1.00 0.00 C ATOM 0 H LEU A 44 15.536 1.140 -8.295 1.00 0.00 H new ATOM 0 HA LEU A 44 15.244 -0.995 -6.621 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.382 -0.411 -7.163 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.160 1.277 -6.750 1.00 0.00 H new ATOM 0 HG LEU A 44 16.892 0.352 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.280 -1.631 -3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.862 -2.011 -4.876 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.472 -1.870 -5.622 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.308 0.632 -3.951 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.567 0.540 -5.709 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.635 1.888 -5.016 1.00 0.00 H new ATOM 603 N HIS A 45 14.618 1.796 -5.004 1.00 0.00 N ATOM 604 CA HIS A 45 13.962 2.334 -3.823 1.00 0.00 C ATOM 605 C HIS A 45 12.469 2.005 -3.872 1.00 0.00 C ATOM 606 O HIS A 45 11.919 1.456 -2.918 1.00 0.00 O ATOM 607 CB HIS A 45 14.235 3.833 -3.685 1.00 0.00 C ATOM 608 CG HIS A 45 15.682 4.215 -3.890 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.076 5.490 -4.256 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.823 3.477 -3.775 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.397 5.507 -4.354 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.858 4.259 -4.057 1.00 0.00 N ATOM 0 H HIS A 45 15.006 2.498 -5.634 1.00 0.00 H new ATOM 0 HA HIS A 45 14.373 1.866 -2.929 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.622 4.372 -4.407 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.921 4.159 -2.694 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.876 2.434 -3.501 1.00 0.00 H new ATOM 0 HE1 HIS A 45 18.003 6.360 -4.622 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.837 3.973 -4.052 1.00 0.00 H new ATOM 620 N CYS A 46 11.855 2.355 -4.993 1.00 0.00 N ATOM 621 CA CYS A 46 10.436 2.104 -5.178 1.00 0.00 C ATOM 622 C CYS A 46 10.138 0.672 -4.730 1.00 0.00 C ATOM 623 O CYS A 46 9.120 0.417 -4.090 1.00 0.00 O ATOM 624 CB CYS A 46 10.002 2.351 -6.624 1.00 0.00 C ATOM 625 SG CYS A 46 10.251 4.111 -7.061 1.00 0.00 S ATOM 0 H CYS A 46 12.314 2.810 -5.782 1.00 0.00 H new ATOM 0 HA CYS A 46 9.859 2.801 -4.570 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.576 1.716 -7.298 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.953 2.082 -6.749 1.00 0.00 H new ATOM 0 HG CYS A 46 11.079 4.197 -8.059 1.00 0.00 H new ATOM 631 N GLN A 47 11.046 -0.226 -5.085 1.00 0.00 N ATOM 632 CA GLN A 47 10.894 -1.626 -4.727 1.00 0.00 C ATOM 633 C GLN A 47 10.922 -1.791 -3.207 1.00 0.00 C ATOM 634 O GLN A 47 9.966 -2.289 -2.615 1.00 0.00 O ATOM 635 CB GLN A 47 11.974 -2.482 -5.392 1.00 0.00 C ATOM 636 CG GLN A 47 11.822 -2.471 -6.915 1.00 0.00 C ATOM 637 CD GLN A 47 12.962 -3.241 -7.585 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.126 -3.091 -7.253 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.563 -4.072 -8.544 1.00 0.00 N ATOM 0 H GLN A 47 11.889 -0.011 -5.617 1.00 0.00 H new ATOM 0 HA GLN A 47 9.927 -1.972 -5.092 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.960 -2.107 -5.119 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.909 -3.506 -5.024 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.866 -2.915 -7.192 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.812 -1.442 -7.276 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.572 -4.149 -8.772 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.248 -4.632 -9.051 1.00 0.00 H new ATOM 648 N LYS A 48 12.030 -1.364 -2.617 1.00 0.00 N ATOM 649 CA LYS A 48 12.195 -1.459 -1.177 1.00 0.00 C ATOM 650 C LYS A 48 10.971 -0.855 -0.486 1.00 0.00 C ATOM 651 O LYS A 48 10.289 -1.532 0.282 1.00 0.00 O ATOM 652 CB LYS A 48 13.519 -0.825 -0.747 1.00 0.00 C ATOM 653 CG LYS A 48 14.703 -1.718 -1.124 1.00 0.00 C ATOM 654 CD LYS A 48 16.031 -1.042 -0.778 1.00 0.00 C ATOM 655 CE LYS A 48 17.187 -2.044 -0.835 1.00 0.00 C ATOM 656 NZ LYS A 48 18.042 -1.917 0.366 1.00 0.00 N ATOM 0 H LYS A 48 12.822 -0.952 -3.111 1.00 0.00 H new ATOM 0 HA LYS A 48 12.252 -2.503 -0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.630 0.151 -1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.513 -0.658 0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.627 -2.670 -0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.671 -1.940 -2.191 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.219 -0.224 -1.474 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.972 -0.605 0.219 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.794 -3.058 -0.903 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.782 -1.872 -1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.358 -2.860 0.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.870 -1.329 0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.499 -1.472 1.133 1.00 0.00 H new ATOM 670 N ALA A 49 10.729 0.413 -0.785 1.00 0.00 N ATOM 671 CA ALA A 49 9.598 1.117 -0.202 1.00 0.00 C ATOM 672 C ALA A 49 8.389 0.180 -0.156 1.00 0.00 C ATOM 673 O ALA A 49 7.986 -0.266 0.917 1.00 0.00 O ATOM 674 CB ALA A 49 9.320 2.389 -1.005 1.00 0.00 C ATOM 0 H ALA A 49 11.296 0.971 -1.423 1.00 0.00 H new ATOM 0 HA ALA A 49 9.820 1.420 0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.472 2.917 -0.568 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.199 3.033 -0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.090 2.125 -2.037 1.00 0.00 H new ATOM 680 N ALA A 50 7.845 -0.090 -1.334 1.00 0.00 N ATOM 681 CA ALA A 50 6.690 -0.965 -1.441 1.00 0.00 C ATOM 682 C ALA A 50 6.889 -2.178 -0.530 1.00 0.00 C ATOM 683 O ALA A 50 6.083 -2.423 0.367 1.00 0.00 O ATOM 684 CB ALA A 50 6.485 -1.362 -2.904 1.00 0.00 C ATOM 0 H ALA A 50 8.183 0.282 -2.222 1.00 0.00 H new ATOM 0 HA ALA A 50 5.787 -0.451 -1.113 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.619 -2.018 -2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.320 -0.467 -3.504 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.371 -1.884 -3.267 1.00 0.00 H new ATOM 690 N ILE A 51 7.965 -2.905 -0.792 1.00 0.00 N ATOM 691 CA ILE A 51 8.279 -4.086 -0.006 1.00 0.00 C ATOM 692 C ILE A 51 8.163 -3.750 1.482 1.00 0.00 C ATOM 693 O ILE A 51 7.388 -4.374 2.204 1.00 0.00 O ATOM 694 CB ILE A 51 9.646 -4.647 -0.405 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.620 -5.186 -1.837 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.119 -5.703 0.596 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.988 -5.742 -2.238 1.00 0.00 C ATOM 0 H ILE A 51 8.630 -2.699 -1.537 1.00 0.00 H new ATOM 0 HA ILE A 51 7.561 -4.881 -0.210 1.00 0.00 H new ATOM 0 HB ILE A 51 10.370 -3.833 -0.380 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.866 -5.969 -1.921 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.331 -4.390 -2.524 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.093 -6.085 0.289 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.201 -5.255 1.586 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.401 -6.522 0.627 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.942 -6.119 -3.260 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.735 -4.950 -2.176 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.263 -6.554 -1.564 1.00 0.00 H new ATOM 709 N ASN A 52 8.946 -2.764 1.896 1.00 0.00 N ATOM 710 CA ASN A 52 8.941 -2.338 3.285 1.00 0.00 C ATOM 711 C ASN A 52 7.497 -2.113 3.739 1.00 0.00 C ATOM 712 O ASN A 52 7.201 -2.177 4.932 1.00 0.00 O ATOM 713 CB ASN A 52 9.701 -1.022 3.459 1.00 0.00 C ATOM 714 CG ASN A 52 11.179 -1.279 3.765 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.587 -1.428 4.905 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.954 -1.322 2.685 1.00 0.00 N ATOM 0 H ASN A 52 9.588 -2.248 1.294 1.00 0.00 H new ATOM 0 HA ASN A 52 9.423 -3.115 3.878 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.612 -0.424 2.552 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.254 -0.444 4.267 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.956 -1.488 2.782 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.547 -1.189 1.759 1.00 0.00 H new ATOM 723 N THR A 53 6.637 -1.855 2.765 1.00 0.00 N ATOM 724 CA THR A 53 5.232 -1.621 3.051 1.00 0.00 C ATOM 725 C THR A 53 4.366 -2.693 2.384 1.00 0.00 C ATOM 726 O THR A 53 3.221 -2.433 2.020 1.00 0.00 O ATOM 727 CB THR A 53 4.889 -0.199 2.603 1.00 0.00 C ATOM 728 OG1 THR A 53 4.959 -0.256 1.181 1.00 0.00 O ATOM 729 CG2 THR A 53 5.970 0.813 2.988 1.00 0.00 C ATOM 0 H THR A 53 6.886 -1.803 1.777 1.00 0.00 H new ATOM 0 HA THR A 53 5.027 -1.700 4.119 1.00 0.00 H new ATOM 0 HB THR A 53 3.938 0.100 3.043 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.102 -1.183 0.897 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.677 1.806 2.647 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.090 0.822 4.071 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.914 0.533 2.521 1.00 0.00 H new ATOM 737 N SER A 54 4.948 -3.875 2.246 1.00 0.00 N ATOM 738 CA SER A 54 4.244 -4.987 1.630 1.00 0.00 C ATOM 739 C SER A 54 3.380 -4.483 0.472 1.00 0.00 C ATOM 740 O SER A 54 2.281 -4.988 0.248 1.00 0.00 O ATOM 741 CB SER A 54 3.381 -5.728 2.653 1.00 0.00 C ATOM 742 OG SER A 54 3.787 -7.084 2.813 1.00 0.00 O ATOM 0 H SER A 54 5.898 -4.087 2.550 1.00 0.00 H new ATOM 0 HA SER A 54 4.984 -5.688 1.244 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.439 -5.217 3.614 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.338 -5.697 2.338 1.00 0.00 H new ATOM 0 HG SER A 54 3.212 -7.522 3.475 1.00 0.00 H new ATOM 748 N ASN A 55 3.910 -3.495 -0.233 1.00 0.00 N ATOM 749 CA ASN A 55 3.201 -2.917 -1.362 1.00 0.00 C ATOM 750 C ASN A 55 1.725 -2.745 -0.998 1.00 0.00 C ATOM 751 O ASN A 55 0.844 -3.061 -1.796 1.00 0.00 O ATOM 752 CB ASN A 55 3.282 -3.828 -2.588 1.00 0.00 C ATOM 753 CG ASN A 55 3.651 -5.257 -2.186 1.00 0.00 C ATOM 754 OD1 ASN A 55 2.809 -6.067 -1.834 1.00 0.00 O ATOM 755 ND2 ASN A 55 4.952 -5.521 -2.257 1.00 0.00 N ATOM 0 H ASN A 55 4.822 -3.080 -0.044 1.00 0.00 H new ATOM 0 HA ASN A 55 3.663 -1.957 -1.594 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.324 -3.829 -3.109 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.024 -3.440 -3.286 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.299 -6.448 -2.009 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.604 -4.797 -2.560 1.00 0.00 H new ATOM 762 N ALA A 56 1.500 -2.246 0.209 1.00 0.00 N ATOM 763 CA ALA A 56 0.146 -2.029 0.689 1.00 0.00 C ATOM 764 C ALA A 56 -0.559 -1.023 -0.223 1.00 0.00 C ATOM 765 O ALA A 56 -1.760 -1.132 -0.463 1.00 0.00 O ATOM 766 CB ALA A 56 0.188 -1.565 2.146 1.00 0.00 C ATOM 0 H ALA A 56 2.233 -1.986 0.869 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.424 -2.957 0.659 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.828 -1.402 2.505 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.671 -2.327 2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.751 -0.634 2.215 1.00 0.00 H new ATOM 772 N GLY A 57 0.219 -0.066 -0.707 1.00 0.00 N ATOM 773 CA GLY A 57 -0.315 0.959 -1.588 1.00 0.00 C ATOM 774 C GLY A 57 0.790 1.906 -2.061 1.00 0.00 C ATOM 775 O GLY A 57 1.793 2.087 -1.374 1.00 0.00 O ATOM 0 H GLY A 57 1.215 0.021 -0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.791 0.491 -2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.086 1.526 -1.067 1.00 0.00 H new ATOM 779 N VAL A 58 0.568 2.485 -3.232 1.00 0.00 N ATOM 780 CA VAL A 58 1.532 3.408 -3.805 1.00 0.00 C ATOM 781 C VAL A 58 1.902 4.465 -2.763 1.00 0.00 C ATOM 782 O VAL A 58 3.071 4.821 -2.622 1.00 0.00 O ATOM 783 CB VAL A 58 0.975 4.011 -5.096 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.884 5.127 -5.617 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.766 2.932 -6.161 1.00 0.00 C ATOM 0 H VAL A 58 -0.266 2.332 -3.799 1.00 0.00 H new ATOM 0 HA VAL A 58 2.449 2.884 -4.075 1.00 0.00 H new ATOM 0 HB VAL A 58 0.003 4.449 -4.868 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.465 5.538 -6.535 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.959 5.915 -4.867 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.876 4.723 -5.820 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.369 3.388 -7.068 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.718 2.451 -6.383 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.061 2.187 -5.791 1.00 0.00 H new ATOM 795 N GLU A 59 0.884 4.936 -2.058 1.00 0.00 N ATOM 796 CA GLU A 59 1.088 5.945 -1.032 1.00 0.00 C ATOM 797 C GLU A 59 2.035 5.420 0.049 1.00 0.00 C ATOM 798 O GLU A 59 2.950 6.124 0.473 1.00 0.00 O ATOM 799 CB GLU A 59 -0.245 6.386 -0.425 1.00 0.00 C ATOM 800 CG GLU A 59 -0.611 5.521 0.784 1.00 0.00 C ATOM 801 CD GLU A 59 -1.957 5.946 1.375 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.958 5.852 0.633 1.00 0.00 O ATOM 803 OE2 GLU A 59 -1.954 6.355 2.556 1.00 0.00 O ATOM 0 H GLU A 59 -0.084 4.638 -2.177 1.00 0.00 H new ATOM 0 HA GLU A 59 1.546 6.819 -1.496 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.183 7.431 -0.123 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.031 6.318 -1.177 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.655 4.473 0.486 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.166 5.604 1.544 1.00 0.00 H new ATOM 810 N GLU A 60 1.784 4.187 0.463 1.00 0.00 N ATOM 811 CA GLU A 60 2.603 3.559 1.485 1.00 0.00 C ATOM 812 C GLU A 60 4.054 3.453 1.012 1.00 0.00 C ATOM 813 O GLU A 60 4.976 3.824 1.737 1.00 0.00 O ATOM 814 CB GLU A 60 2.048 2.184 1.865 1.00 0.00 C ATOM 815 CG GLU A 60 1.219 2.263 3.149 1.00 0.00 C ATOM 816 CD GLU A 60 1.502 1.065 4.058 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.648 0.984 4.550 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.565 0.258 4.240 1.00 0.00 O ATOM 0 H GLU A 60 1.024 3.606 0.109 1.00 0.00 H new ATOM 0 HA GLU A 60 2.577 4.184 2.378 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.431 1.800 1.053 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.870 1.481 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.448 3.188 3.678 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.158 2.293 2.900 1.00 0.00 H new ATOM 825 N ALA A 61 4.211 2.945 -0.201 1.00 0.00 N ATOM 826 CA ALA A 61 5.535 2.786 -0.780 1.00 0.00 C ATOM 827 C ALA A 61 6.276 4.123 -0.722 1.00 0.00 C ATOM 828 O ALA A 61 7.371 4.206 -0.167 1.00 0.00 O ATOM 829 CB ALA A 61 5.407 2.251 -2.208 1.00 0.00 C ATOM 0 H ALA A 61 3.444 2.638 -0.799 1.00 0.00 H new ATOM 0 HA ALA A 61 6.118 2.061 -0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.400 2.132 -2.642 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.900 1.286 -2.191 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.830 2.953 -2.809 1.00 0.00 H new ATOM 835 N MET A 62 5.651 5.135 -1.304 1.00 0.00 N ATOM 836 CA MET A 62 6.238 6.464 -1.325 1.00 0.00 C ATOM 837 C MET A 62 6.519 6.963 0.094 1.00 0.00 C ATOM 838 O MET A 62 7.630 7.399 0.393 1.00 0.00 O ATOM 839 CB MET A 62 5.283 7.433 -2.027 1.00 0.00 C ATOM 840 CG MET A 62 6.056 8.461 -2.855 1.00 0.00 C ATOM 841 SD MET A 62 5.133 9.986 -2.952 1.00 0.00 S ATOM 842 CE MET A 62 3.520 9.346 -3.371 1.00 0.00 C ATOM 0 H MET A 62 4.744 5.062 -1.765 1.00 0.00 H new ATOM 0 HA MET A 62 7.183 6.414 -1.866 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.604 6.876 -2.673 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.669 7.945 -1.286 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.031 8.645 -2.404 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.237 8.071 -3.857 1.00 0.00 H new ATOM 0 HE1 MET A 62 2.981 10.081 -3.968 1.00 0.00 H new ATOM 0 HE2 MET A 62 3.631 8.425 -3.943 1.00 0.00 H new ATOM 0 HE3 MET A 62 2.962 9.140 -2.458 1.00 0.00 H new ATOM 852 N ASN A 63 5.495 6.881 0.930 1.00 0.00 N ATOM 853 CA ASN A 63 5.618 7.318 2.310 1.00 0.00 C ATOM 854 C ASN A 63 6.914 6.761 2.903 1.00 0.00 C ATOM 855 O ASN A 63 7.598 7.445 3.662 1.00 0.00 O ATOM 856 CB ASN A 63 4.452 6.804 3.156 1.00 0.00 C ATOM 857 CG ASN A 63 3.731 7.959 3.855 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.304 8.699 4.638 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.447 8.071 3.530 1.00 0.00 N ATOM 0 H ASN A 63 4.576 6.518 0.678 1.00 0.00 H new ATOM 0 HA ASN A 63 5.618 8.408 2.320 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.750 6.262 2.523 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.821 6.098 3.900 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.879 8.810 3.943 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.030 7.417 2.867 1.00 0.00 H new ATOM 866 N TRP A 64 7.212 5.524 2.533 1.00 0.00 N ATOM 867 CA TRP A 64 8.414 4.867 3.019 1.00 0.00 C ATOM 868 C TRP A 64 9.620 5.548 2.370 1.00 0.00 C ATOM 869 O TRP A 64 10.649 5.743 3.015 1.00 0.00 O ATOM 870 CB TRP A 64 8.362 3.362 2.753 1.00 0.00 C ATOM 871 CG TRP A 64 9.552 2.587 3.322 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.605 1.870 4.452 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.868 2.481 2.737 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.854 1.311 4.639 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.645 1.695 3.563 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.383 3.031 1.551 1.00 0.00 C ATOM 877 CZ2 TRP A 64 12.984 1.388 3.291 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.722 2.714 1.293 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.519 1.925 2.114 1.00 0.00 C ATOM 0 H TRP A 64 6.642 4.960 1.903 1.00 0.00 H new ATOM 0 HA TRP A 64 8.498 4.968 4.101 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.443 2.960 3.179 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.314 3.195 1.677 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.775 1.745 5.132 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.142 0.725 5.422 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.793 3.649 0.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.572 0.770 3.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.167 3.111 0.392 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.546 1.727 1.845 1.00 0.00 H new ATOM 890 N LEU A 65 9.454 5.891 1.101 1.00 0.00 N ATOM 891 CA LEU A 65 10.516 6.546 0.357 1.00 0.00 C ATOM 892 C LEU A 65 10.783 7.925 0.964 1.00 0.00 C ATOM 893 O LEU A 65 11.935 8.338 1.094 1.00 0.00 O ATOM 894 CB LEU A 65 10.180 6.586 -1.135 1.00 0.00 C ATOM 895 CG LEU A 65 10.491 5.315 -1.927 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.360 4.987 -2.905 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.844 5.426 -2.632 1.00 0.00 C ATOM 0 H LEU A 65 8.599 5.727 0.569 1.00 0.00 H new ATOM 0 HA LEU A 65 11.442 5.977 0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.118 6.806 -1.242 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.725 7.415 -1.588 1.00 0.00 H new ATOM 0 HG LEU A 65 10.561 4.484 -1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.607 4.079 -3.455 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.433 4.836 -2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.234 5.813 -3.605 1.00 0.00 H new ATOM 0 HD21 LEU A 65 12.041 4.509 -3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.827 6.271 -3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.629 5.577 -1.891 1.00 0.00 H new ATOM 909 N LEU A 66 9.700 8.599 1.321 1.00 0.00 N ATOM 910 CA LEU A 66 9.802 9.922 1.912 1.00 0.00 C ATOM 911 C LEU A 66 10.418 9.807 3.308 1.00 0.00 C ATOM 912 O LEU A 66 10.754 10.815 3.928 1.00 0.00 O ATOM 913 CB LEU A 66 8.443 10.624 1.896 1.00 0.00 C ATOM 914 CG LEU A 66 7.696 10.608 0.560 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.346 11.318 0.679 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.558 11.197 -0.557 1.00 0.00 C ATOM 0 H LEU A 66 8.747 8.253 1.212 1.00 0.00 H new ATOM 0 HA LEU A 66 10.467 10.552 1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.808 10.160 2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.589 11.662 2.196 1.00 0.00 H new ATOM 0 HG LEU A 66 7.492 9.571 0.295 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.835 11.293 -0.284 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.735 10.814 1.427 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.505 12.354 0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 66 8.004 11.174 -1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.815 12.228 -0.313 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.471 10.610 -0.660 1.00 0.00 H new ATOM 928 N SER A 67 10.547 8.569 3.762 1.00 0.00 N ATOM 929 CA SER A 67 11.117 8.308 5.073 1.00 0.00 C ATOM 930 C SER A 67 12.455 7.581 4.928 1.00 0.00 C ATOM 931 O SER A 67 13.259 7.561 5.858 1.00 0.00 O ATOM 932 CB SER A 67 10.158 7.487 5.937 1.00 0.00 C ATOM 933 OG SER A 67 10.410 7.661 7.328 1.00 0.00 O ATOM 0 H SER A 67 10.267 7.735 3.245 1.00 0.00 H new ATOM 0 HA SER A 67 11.283 9.264 5.569 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.131 7.778 5.716 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.252 6.432 5.681 1.00 0.00 H new ATOM 0 HG SER A 67 9.776 7.122 7.845 1.00 0.00 H new ATOM 939 N HIS A 68 12.652 7.002 3.753 1.00 0.00 N ATOM 940 CA HIS A 68 13.879 6.275 3.473 1.00 0.00 C ATOM 941 C HIS A 68 14.600 6.922 2.289 1.00 0.00 C ATOM 942 O HIS A 68 15.451 6.296 1.658 1.00 0.00 O ATOM 943 CB HIS A 68 13.593 4.789 3.253 1.00 0.00 C ATOM 944 CG HIS A 68 13.274 4.031 4.520 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.098 3.043 5.030 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.214 4.127 5.373 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.549 2.572 6.140 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.381 3.244 6.351 1.00 0.00 N ATOM 0 H HIS A 68 11.983 7.021 2.984 1.00 0.00 H new ATOM 0 HA HIS A 68 14.544 6.333 4.335 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.756 4.689 2.561 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.458 4.330 2.775 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.380 4.806 5.271 1.00 0.00 H new ATOM 0 HE1 HIS A 68 13.955 1.793 6.768 1.00 0.00 H new ATOM 0 HE2 HIS A 68 11.741 3.093 7.131 1.00 0.00 H new ATOM 956 N MET A 69 14.233 8.167 2.022 1.00 0.00 N ATOM 957 CA MET A 69 14.834 8.905 0.924 1.00 0.00 C ATOM 958 C MET A 69 16.284 9.275 1.241 1.00 0.00 C ATOM 959 O MET A 69 17.168 9.115 0.400 1.00 0.00 O ATOM 960 CB MET A 69 14.027 10.178 0.663 1.00 0.00 C ATOM 961 CG MET A 69 13.299 10.100 -0.681 1.00 0.00 C ATOM 962 SD MET A 69 14.450 10.377 -2.016 1.00 0.00 S ATOM 963 CE MET A 69 13.606 9.522 -3.336 1.00 0.00 C ATOM 0 H MET A 69 13.527 8.683 2.547 1.00 0.00 H new ATOM 0 HA MET A 69 14.826 8.271 0.037 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.303 10.325 1.465 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.691 11.042 0.671 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.828 9.123 -0.793 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.503 10.844 -0.716 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.193 9.597 -4.252 1.00 0.00 H new ATOM 0 HE2 MET A 69 13.482 8.473 -3.069 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.627 9.974 -3.495 1.00 0.00 H new ATOM 973 N ASP A 70 16.485 9.763 2.456 1.00 0.00 N ATOM 974 CA ASP A 70 17.813 10.158 2.895 1.00 0.00 C ATOM 975 C ASP A 70 18.367 9.096 3.847 1.00 0.00 C ATOM 976 O ASP A 70 18.664 9.389 5.004 1.00 0.00 O ATOM 977 CB ASP A 70 17.772 11.491 3.644 1.00 0.00 C ATOM 978 CG ASP A 70 16.974 11.474 4.950 1.00 0.00 C ATOM 979 OD1 ASP A 70 15.736 11.622 4.860 1.00 0.00 O ATOM 980 OD2 ASP A 70 17.620 11.314 6.008 1.00 0.00 O ATOM 0 H ASP A 70 15.750 9.894 3.151 1.00 0.00 H new ATOM 0 HA ASP A 70 18.444 10.261 2.012 1.00 0.00 H new ATOM 0 HB2 ASP A 70 18.794 11.799 3.864 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.346 12.248 2.985 1.00 0.00 H new ATOM 985 N ASP A 71 18.489 7.885 3.325 1.00 0.00 N ATOM 986 CA ASP A 71 19.002 6.778 4.114 1.00 0.00 C ATOM 987 C ASP A 71 20.072 6.036 3.310 1.00 0.00 C ATOM 988 O ASP A 71 20.073 6.083 2.081 1.00 0.00 O ATOM 989 CB ASP A 71 17.892 5.783 4.455 1.00 0.00 C ATOM 990 CG ASP A 71 17.357 5.875 5.885 1.00 0.00 C ATOM 991 OD1 ASP A 71 16.990 7.002 6.283 1.00 0.00 O ATOM 992 OD2 ASP A 71 17.327 4.816 6.549 1.00 0.00 O ATOM 0 H ASP A 71 18.241 7.646 2.365 1.00 0.00 H new ATOM 0 HA ASP A 71 19.416 7.186 5.036 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.064 5.935 3.763 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.266 4.773 4.288 1.00 0.00 H new ATOM 997 N PRO A 72 20.979 5.350 4.055 1.00 0.00 N ATOM 998 CA PRO A 72 22.051 4.599 3.425 1.00 0.00 C ATOM 999 C PRO A 72 21.523 3.301 2.810 1.00 0.00 C ATOM 1000 O PRO A 72 22.049 2.828 1.803 1.00 0.00 O ATOM 1001 CB PRO A 72 23.068 4.362 4.529 1.00 0.00 C ATOM 1002 CG PRO A 72 22.322 4.580 5.836 1.00 0.00 C ATOM 1003 CD PRO A 72 21.008 5.271 5.513 1.00 0.00 C ATOM 0 HA PRO A 72 22.506 5.134 2.592 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.475 3.352 4.475 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.909 5.050 4.440 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.140 3.628 6.335 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.916 5.189 6.518 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.159 4.705 5.896 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.960 6.262 5.964 1.00 0.00 H new ATOM 1011 N ASP A 73 20.491 2.762 3.441 1.00 0.00 N ATOM 1012 CA ASP A 73 19.886 1.528 2.968 1.00 0.00 C ATOM 1013 C ASP A 73 19.277 1.761 1.584 1.00 0.00 C ATOM 1014 O ASP A 73 19.357 0.896 0.713 1.00 0.00 O ATOM 1015 CB ASP A 73 18.768 1.068 3.906 1.00 0.00 C ATOM 1016 CG ASP A 73 19.100 1.149 5.397 1.00 0.00 C ATOM 1017 OD1 ASP A 73 19.174 2.290 5.901 1.00 0.00 O ATOM 1018 OD2 ASP A 73 19.273 0.067 5.999 1.00 0.00 O ATOM 0 H ASP A 73 20.058 3.157 4.276 1.00 0.00 H new ATOM 0 HA ASP A 73 20.663 0.764 2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.881 1.672 3.713 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.511 0.037 3.662 1.00 0.00 H new ATOM 1023 N ILE A 74 18.681 2.934 1.425 1.00 0.00 N ATOM 1024 CA ILE A 74 18.059 3.292 0.162 1.00 0.00 C ATOM 1025 C ILE A 74 19.000 2.925 -0.988 1.00 0.00 C ATOM 1026 O ILE A 74 18.549 2.626 -2.092 1.00 0.00 O ATOM 1027 CB ILE A 74 17.640 4.763 0.169 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.401 4.985 -0.701 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.803 5.666 -0.250 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.158 4.374 -0.050 1.00 0.00 C ATOM 0 H ILE A 74 18.616 3.648 2.150 1.00 0.00 H new ATOM 0 HA ILE A 74 17.140 2.724 0.015 1.00 0.00 H new ATOM 0 HB ILE A 74 17.370 5.036 1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.247 6.053 -0.856 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.558 4.540 -1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.479 6.707 -0.237 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.633 5.536 0.444 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.126 5.400 -1.256 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.291 4.546 -0.688 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.306 3.302 0.081 1.00 0.00 H new ATOM 0 HD13 ILE A 74 14.991 4.839 0.922 1.00 0.00 H new ATOM 1042 N ASP A 75 20.290 2.960 -0.688 1.00 0.00 N ATOM 1043 CA ASP A 75 21.298 2.635 -1.682 1.00 0.00 C ATOM 1044 C ASP A 75 21.597 1.135 -1.629 1.00 0.00 C ATOM 1045 O ASP A 75 21.838 0.510 -2.660 1.00 0.00 O ATOM 1046 CB ASP A 75 22.603 3.387 -1.410 1.00 0.00 C ATOM 1047 CG ASP A 75 23.036 4.352 -2.515 1.00 0.00 C ATOM 1048 OD1 ASP A 75 22.222 5.243 -2.842 1.00 0.00 O ATOM 1049 OD2 ASP A 75 24.171 4.177 -3.008 1.00 0.00 O ATOM 0 H ASP A 75 20.660 3.209 0.229 1.00 0.00 H new ATOM 0 HA ASP A 75 20.912 2.924 -2.660 1.00 0.00 H new ATOM 0 HB2 ASP A 75 22.495 3.947 -0.481 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.398 2.659 -1.252 1.00 0.00 H new ATOM 1054 N ALA A 76 21.571 0.602 -0.416 1.00 0.00 N ATOM 1055 CA ALA A 76 21.835 -0.812 -0.215 1.00 0.00 C ATOM 1056 C ALA A 76 20.992 -1.629 -1.195 1.00 0.00 C ATOM 1057 O ALA A 76 19.878 -1.236 -1.539 1.00 0.00 O ATOM 1058 CB ALA A 76 21.556 -1.181 1.243 1.00 0.00 C ATOM 0 H ALA A 76 21.371 1.124 0.437 1.00 0.00 H new ATOM 0 HA ALA A 76 22.882 -1.039 -0.414 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.754 -2.242 1.394 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.202 -0.595 1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.513 -0.969 1.479 1.00 0.00 H new ATOM 1064 N PRO A 77 21.569 -2.781 -1.629 1.00 0.00 N ATOM 1065 CA PRO A 77 20.883 -3.657 -2.563 1.00 0.00 C ATOM 1066 C PRO A 77 19.768 -4.439 -1.865 1.00 0.00 C ATOM 1067 O PRO A 77 19.821 -4.654 -0.655 1.00 0.00 O ATOM 1068 CB PRO A 77 21.970 -4.554 -3.134 1.00 0.00 C ATOM 1069 CG PRO A 77 23.136 -4.463 -2.163 1.00 0.00 C ATOM 1070 CD PRO A 77 22.887 -3.279 -1.244 1.00 0.00 C ATOM 0 HA PRO A 77 20.379 -3.109 -3.359 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.619 -5.582 -3.228 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.265 -4.225 -4.131 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.224 -5.383 -1.585 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.074 -4.336 -2.704 1.00 0.00 H new ATOM 0 HD2 PRO A 77 22.906 -3.580 -0.197 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.652 -2.513 -1.369 1.00 0.00 H new ATOM 1078 N ILE A 78 18.786 -4.842 -2.656 1.00 0.00 N ATOM 1079 CA ILE A 78 17.661 -5.595 -2.129 1.00 0.00 C ATOM 1080 C ILE A 78 18.088 -7.045 -1.894 1.00 0.00 C ATOM 1081 O ILE A 78 17.915 -7.577 -0.798 1.00 0.00 O ATOM 1082 CB ILE A 78 16.444 -5.453 -3.046 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.851 -4.046 -2.956 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.403 -6.534 -2.747 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.858 -3.796 -4.093 1.00 0.00 C ATOM 0 H ILE A 78 18.746 -4.661 -3.659 1.00 0.00 H new ATOM 0 HA ILE A 78 17.353 -5.193 -1.164 1.00 0.00 H new ATOM 0 HB ILE A 78 16.773 -5.599 -4.075 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.350 -3.919 -1.996 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.651 -3.307 -2.998 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.549 -6.410 -3.412 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.845 -7.518 -2.903 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.073 -6.445 -1.712 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.451 -2.789 -4.006 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.368 -3.900 -5.051 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.047 -4.521 -4.034 1.00 0.00 H new