USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 369 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 43 CYS SG : rot 22:sc= 0.614 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -4.46! C(o=-6.7!,f=-0.55!) USER MOD Set 1.3: A 59 CYS SG : rot 51:sc= 0.999 USER MOD Set 1.4: A 62 CYS SG : rot 79:sc= -3.89! USER MOD Set 2.1: A 28 CYS SG : rot 137:sc= 1.23 USER MOD Set 2.2: A 31 CYS SG : rot -52:sc= 0.43 USER MOD Set 2.3: A 49 CYS SG : rot -123:sc= 0.297 USER MOD Set 2.4: A 52 CYS SG : rot 155:sc= -0.177 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -136:sc= -0.247 (180deg=-2.2!) USER MOD Single : A 35 ASN : amide:sc= -0.231 K(o=-0.23,f=-0.91) USER MOD Single : A 48 THR OG1 : rot -148:sc= -0.28! USER MOD Single : A 50 LYS NZ :NH3+ -162:sc= -0.653 (180deg=-1.07) USER MOD Single : A 51 GLN : amide:sc= -0.11 K(o=-0.11,f=-2!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 MET CE :methyl 156:sc= -0.169 (180deg=-1.23) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot -42:sc= 1.05 USER MOD Single : A 69 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0179) USER MOD Single : A 70 GLN : amide:sc= -2.68! C(o=-2.7!,f=-4.6!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.150 -1.706 5.801 1.00 0.00 N ATOM 397 CA LEU A 27 -0.358 -0.276 5.601 1.00 0.00 C ATOM 398 C LEU A 27 0.607 0.540 6.456 1.00 0.00 C ATOM 399 O LEU A 27 1.419 -0.016 7.196 1.00 0.00 O ATOM 400 CB LEU A 27 -1.801 0.101 5.940 1.00 0.00 C ATOM 401 CG LEU A 27 -2.155 0.136 7.428 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.307 -0.863 8.201 1.00 0.00 C ATOM 403 CD2 LEU A 27 -1.971 1.539 7.986 1.00 0.00 C ATOM 0 HA LEU A 27 -0.166 -0.049 4.552 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.008 1.083 5.515 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.466 -0.607 5.446 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.202 -0.144 7.540 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.572 -0.825 9.258 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.488 -1.867 7.818 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.253 -0.614 8.082 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.227 1.546 9.045 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.933 1.847 7.862 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.621 2.231 7.451 1.00 0.00 H new ATOM 415 N CYS A 28 0.510 1.861 6.350 1.00 0.00 N ATOM 416 CA CYS A 28 1.373 2.754 7.114 1.00 0.00 C ATOM 417 C CYS A 28 1.496 2.286 8.561 1.00 0.00 C ATOM 418 O CYS A 28 0.756 1.409 9.007 1.00 0.00 O ATOM 419 CB CYS A 28 0.826 4.183 7.073 1.00 0.00 C ATOM 420 SG CYS A 28 2.023 5.452 7.597 1.00 0.00 S ATOM 0 H CYS A 28 -0.157 2.337 5.743 1.00 0.00 H new ATOM 0 HA CYS A 28 2.364 2.738 6.660 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.497 4.406 6.058 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.054 4.242 7.713 1.00 0.00 H new ATOM 0 HG CYS A 28 1.954 6.472 6.794 1.00 0.00 H new ATOM 425 N LYS A 29 2.436 2.878 9.290 1.00 0.00 N ATOM 426 CA LYS A 29 2.656 2.525 10.687 1.00 0.00 C ATOM 427 C LYS A 29 2.548 3.754 11.583 1.00 0.00 C ATOM 428 O LYS A 29 2.007 3.683 12.687 1.00 0.00 O ATOM 429 CB LYS A 29 4.031 1.874 10.860 1.00 0.00 C ATOM 430 CG LYS A 29 4.026 0.372 10.637 1.00 0.00 C ATOM 431 CD LYS A 29 3.785 -0.383 11.933 1.00 0.00 C ATOM 432 CE LYS A 29 4.875 -0.098 12.955 1.00 0.00 C ATOM 433 NZ LYS A 29 5.069 -1.239 13.891 1.00 0.00 N ATOM 0 H LYS A 29 3.058 3.605 8.936 1.00 0.00 H new ATOM 0 HA LYS A 29 1.884 1.814 10.981 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.731 2.334 10.163 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.398 2.082 11.865 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.252 0.113 9.915 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.979 0.064 10.207 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.816 -0.101 12.345 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.746 -1.453 11.730 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.812 0.111 12.438 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.617 0.797 13.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.820 -1.006 14.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.183 -1.423 14.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.340 -2.087 13.353 1.00 0.00 H new ATOM 447 N ILE A 30 3.064 4.879 11.101 1.00 0.00 N ATOM 448 CA ILE A 30 3.022 6.124 11.858 1.00 0.00 C ATOM 449 C ILE A 30 1.586 6.586 12.079 1.00 0.00 C ATOM 450 O ILE A 30 1.094 6.603 13.207 1.00 0.00 O ATOM 451 CB ILE A 30 3.805 7.243 11.145 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.296 6.901 11.097 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.584 8.574 11.847 1.00 0.00 C ATOM 454 CD1 ILE A 30 5.628 5.782 10.135 1.00 0.00 C ATOM 0 H ILE A 30 3.516 4.954 10.190 1.00 0.00 H new ATOM 0 HA ILE A 30 3.488 5.922 12.822 1.00 0.00 H new ATOM 0 HB ILE A 30 3.438 7.328 10.122 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.856 7.792 10.813 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.629 6.621 12.096 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.144 9.355 11.332 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.522 8.820 11.834 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.928 8.503 12.879 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.701 5.593 10.153 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.096 4.878 10.431 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.327 6.067 9.127 1.00 0.00 H new ATOM 466 N CYS A 31 0.916 6.957 10.993 1.00 0.00 N ATOM 467 CA CYS A 31 -0.465 7.418 11.066 1.00 0.00 C ATOM 468 C CYS A 31 -1.429 6.237 11.143 1.00 0.00 C ATOM 469 O CYS A 31 -2.383 6.251 11.920 1.00 0.00 O ATOM 470 CB CYS A 31 -0.801 8.285 9.851 1.00 0.00 C ATOM 471 SG CYS A 31 -0.896 7.363 8.282 1.00 0.00 S ATOM 0 H CYS A 31 1.308 6.947 10.051 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.575 8.015 11.971 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.755 8.783 10.026 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.047 9.066 9.756 1.00 0.00 H new ATOM 0 HG CYS A 31 0.187 6.661 8.125 1.00 0.00 H new ATOM 476 N MET A 32 -1.171 5.216 10.331 1.00 0.00 N ATOM 477 CA MET A 32 -2.015 4.027 10.309 1.00 0.00 C ATOM 478 C MET A 32 -3.447 4.383 9.922 1.00 0.00 C ATOM 479 O MET A 32 -4.401 3.925 10.550 1.00 0.00 O ATOM 480 CB MET A 32 -2.000 3.339 11.675 1.00 0.00 C ATOM 481 CG MET A 32 -0.865 2.341 11.841 1.00 0.00 C ATOM 482 SD MET A 32 -1.291 0.981 12.945 1.00 0.00 S ATOM 483 CE MET A 32 -2.249 -0.059 11.846 1.00 0.00 C ATOM 0 H MET A 32 -0.386 5.189 9.681 1.00 0.00 H new ATOM 0 HA MET A 32 -1.615 3.343 9.561 1.00 0.00 H new ATOM 0 HB2 MET A 32 -1.922 4.098 12.454 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.950 2.825 11.824 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.594 1.940 10.865 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.013 2.857 12.229 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.141 -0.412 12.364 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.543 0.514 10.967 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.647 -0.913 11.537 1.00 0.00 H new ATOM 493 N ASP A 33 -3.588 5.201 8.885 1.00 0.00 N ATOM 494 CA ASP A 33 -4.904 5.618 8.414 1.00 0.00 C ATOM 495 C ASP A 33 -5.016 5.455 6.901 1.00 0.00 C ATOM 496 O ASP A 33 -6.051 5.027 6.389 1.00 0.00 O ATOM 497 CB ASP A 33 -5.172 7.072 8.804 1.00 0.00 C ATOM 498 CG ASP A 33 -5.818 7.196 10.169 1.00 0.00 C ATOM 499 OD1 ASP A 33 -7.051 7.019 10.260 1.00 0.00 O ATOM 500 OD2 ASP A 33 -5.092 7.471 11.148 1.00 0.00 O ATOM 0 H ASP A 33 -2.808 5.589 8.355 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.651 4.980 8.887 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.233 7.626 8.798 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.818 7.532 8.056 1.00 0.00 H new ATOM 505 N ARG A 34 -3.946 5.800 6.193 1.00 0.00 N ATOM 506 CA ARG A 34 -3.926 5.694 4.739 1.00 0.00 C ATOM 507 C ARG A 34 -2.871 4.690 4.282 1.00 0.00 C ATOM 508 O ARG A 34 -1.862 4.485 4.955 1.00 0.00 O ATOM 509 CB ARG A 34 -3.650 7.061 4.111 1.00 0.00 C ATOM 510 CG ARG A 34 -4.517 8.176 4.673 1.00 0.00 C ATOM 511 CD ARG A 34 -4.065 9.539 4.173 1.00 0.00 C ATOM 512 NE ARG A 34 -5.150 10.516 4.190 1.00 0.00 N ATOM 513 CZ ARG A 34 -6.002 10.685 3.185 1.00 0.00 C ATOM 514 NH1 ARG A 34 -5.895 9.947 2.090 1.00 0.00 N ATOM 515 NH2 ARG A 34 -6.964 11.595 3.276 1.00 0.00 N ATOM 0 H ARG A 34 -3.082 6.155 6.602 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.904 5.342 4.411 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.601 7.316 4.263 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.809 6.996 3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -5.556 8.009 4.388 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -4.477 8.155 5.762 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.244 9.898 4.793 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.680 9.443 3.158 1.00 0.00 H new ATOM 0 HE ARG A 34 -5.260 11.101 5.019 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -5.157 9.247 2.017 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.551 10.079 1.320 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -7.049 12.165 4.118 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.618 11.725 2.504 1.00 0.00 H new ATOM 529 N ASN A 35 -3.113 4.067 3.133 1.00 0.00 N ATOM 530 CA ASN A 35 -2.185 3.084 2.587 1.00 0.00 C ATOM 531 C ASN A 35 -0.883 3.748 2.152 1.00 0.00 C ATOM 532 O ASN A 35 -0.885 4.873 1.653 1.00 0.00 O ATOM 533 CB ASN A 35 -2.821 2.357 1.400 1.00 0.00 C ATOM 534 CG ASN A 35 -3.604 3.293 0.500 1.00 0.00 C ATOM 535 OD1 ASN A 35 -4.797 3.518 0.708 1.00 0.00 O ATOM 536 ND2 ASN A 35 -2.936 3.844 -0.506 1.00 0.00 N ATOM 0 H ASN A 35 -3.944 4.226 2.563 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.959 2.360 3.370 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.041 1.866 0.818 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.483 1.574 1.770 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.411 4.482 -1.144 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.948 3.629 -0.641 1.00 0.00 H new ATOM 543 N ILE A 36 0.227 3.044 2.345 1.00 0.00 N ATOM 544 CA ILE A 36 1.537 3.564 1.972 1.00 0.00 C ATOM 545 C ILE A 36 1.816 3.337 0.490 1.00 0.00 C ATOM 546 O ILE A 36 1.478 2.291 -0.062 1.00 0.00 O ATOM 547 CB ILE A 36 2.659 2.912 2.801 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.909 1.480 2.324 1.00 0.00 C ATOM 549 CG2 ILE A 36 2.304 2.930 4.280 1.00 0.00 C ATOM 550 CD1 ILE A 36 1.798 0.519 2.689 1.00 0.00 C ATOM 0 H ILE A 36 0.246 2.111 2.758 1.00 0.00 H new ATOM 0 HA ILE A 36 1.522 4.635 2.177 1.00 0.00 H new ATOM 0 HB ILE A 36 3.575 3.486 2.661 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.035 1.483 1.241 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.845 1.121 2.753 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.107 2.466 4.853 1.00 0.00 H new ATOM 0 HG22 ILE A 36 2.172 3.960 4.610 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.378 2.377 4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.042 -0.477 2.319 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.686 0.487 3.773 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.864 0.854 2.238 1.00 0.00 H new ATOM 562 N ALA A 37 2.438 4.323 -0.147 1.00 0.00 N ATOM 563 CA ALA A 37 2.768 4.230 -1.564 1.00 0.00 C ATOM 564 C ALA A 37 4.196 4.695 -1.827 1.00 0.00 C ATOM 565 O ALA A 37 4.590 4.898 -2.976 1.00 0.00 O ATOM 566 CB ALA A 37 1.784 5.046 -2.389 1.00 0.00 C ATOM 0 H ALA A 37 2.724 5.196 0.296 1.00 0.00 H new ATOM 0 HA ALA A 37 2.695 3.184 -1.861 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.042 4.968 -3.445 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.775 4.665 -2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.829 6.091 -2.081 1.00 0.00 H new ATOM 572 N ILE A 38 4.966 4.861 -0.758 1.00 0.00 N ATOM 573 CA ILE A 38 6.350 5.301 -0.874 1.00 0.00 C ATOM 574 C ILE A 38 7.275 4.441 -0.020 1.00 0.00 C ATOM 575 O ILE A 38 6.877 3.936 1.030 1.00 0.00 O ATOM 576 CB ILE A 38 6.509 6.775 -0.458 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.825 7.692 -1.474 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.982 7.132 -0.323 1.00 0.00 C ATOM 579 CD1 ILE A 38 6.313 7.494 -2.892 1.00 0.00 C ATOM 0 H ILE A 38 4.655 4.697 0.199 1.00 0.00 H new ATOM 0 HA ILE A 38 6.627 5.196 -1.923 1.00 0.00 H new ATOM 0 HB ILE A 38 6.030 6.916 0.511 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.749 7.519 -1.441 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.990 8.730 -1.183 1.00 0.00 H new ATOM 0 HG21 ILE A 38 8.078 8.177 -0.028 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.442 6.498 0.435 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.483 6.977 -1.279 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.785 8.177 -3.557 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.383 7.696 -2.940 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.123 6.466 -3.202 1.00 0.00 H new ATOM 591 N VAL A 39 8.513 4.278 -0.477 1.00 0.00 N ATOM 592 CA VAL A 39 9.496 3.481 0.246 1.00 0.00 C ATOM 593 C VAL A 39 10.673 4.338 0.699 1.00 0.00 C ATOM 594 O VAL A 39 10.726 5.536 0.420 1.00 0.00 O ATOM 595 CB VAL A 39 10.023 2.320 -0.618 1.00 0.00 C ATOM 596 CG1 VAL A 39 8.884 1.663 -1.382 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.101 2.814 -1.572 1.00 0.00 C ATOM 0 H VAL A 39 8.858 4.688 -1.345 1.00 0.00 H new ATOM 0 HA VAL A 39 8.990 3.072 1.121 1.00 0.00 H new ATOM 0 HB VAL A 39 10.466 1.572 0.040 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.276 0.845 -1.987 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.150 1.274 -0.677 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.409 2.399 -2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.463 1.981 -2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.685 3.581 -2.225 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.928 3.234 -1.000 1.00 0.00 H new ATOM 607 N PHE A 40 11.615 3.717 1.400 1.00 0.00 N ATOM 608 CA PHE A 40 12.792 4.423 1.893 1.00 0.00 C ATOM 609 C PHE A 40 14.056 3.927 1.195 1.00 0.00 C ATOM 610 O PHE A 40 14.132 2.774 0.770 1.00 0.00 O ATOM 611 CB PHE A 40 12.926 4.240 3.406 1.00 0.00 C ATOM 612 CG PHE A 40 11.894 4.993 4.195 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.601 6.314 3.895 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.215 4.380 5.235 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.652 7.010 4.620 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.264 5.071 5.963 1.00 0.00 C ATOM 617 CZ PHE A 40 9.982 6.387 5.654 1.00 0.00 C ATOM 0 H PHE A 40 11.587 2.726 1.640 1.00 0.00 H new ATOM 0 HA PHE A 40 12.668 5.483 1.672 1.00 0.00 H new ATOM 0 HB2 PHE A 40 12.850 3.179 3.644 1.00 0.00 H new ATOM 0 HB3 PHE A 40 13.919 4.566 3.717 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.120 6.805 3.085 1.00 0.00 H new ATOM 0 HD2 PHE A 40 11.431 3.351 5.480 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.435 8.040 4.378 1.00 0.00 H new ATOM 0 HE2 PHE A 40 9.742 4.582 6.772 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.238 6.928 6.220 1.00 0.00 H new ATOM 627 N VAL A 41 15.045 4.807 1.081 1.00 0.00 N ATOM 628 CA VAL A 41 16.306 4.460 0.436 1.00 0.00 C ATOM 629 C VAL A 41 17.493 4.799 1.331 1.00 0.00 C ATOM 630 O VAL A 41 17.543 5.853 1.965 1.00 0.00 O ATOM 631 CB VAL A 41 16.467 5.190 -0.910 1.00 0.00 C ATOM 632 CG1 VAL A 41 17.867 4.979 -1.468 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.413 4.719 -1.901 1.00 0.00 C ATOM 0 H VAL A 41 14.998 5.765 1.427 1.00 0.00 H new ATOM 0 HA VAL A 41 16.285 3.385 0.258 1.00 0.00 H new ATOM 0 HB VAL A 41 16.325 6.258 -0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 41 17.962 5.502 -2.419 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.602 5.370 -0.764 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.041 3.914 -1.621 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.542 5.245 -2.847 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.521 3.647 -2.065 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.420 4.927 -1.502 1.00 0.00 H new ATOM 643 N PRO A 42 18.473 3.885 1.385 1.00 0.00 N ATOM 644 CA PRO A 42 18.425 2.626 0.635 1.00 0.00 C ATOM 645 C PRO A 42 17.369 1.669 1.178 1.00 0.00 C ATOM 646 O PRO A 42 16.548 1.143 0.426 1.00 0.00 O ATOM 647 CB PRO A 42 19.826 2.043 0.830 1.00 0.00 C ATOM 648 CG PRO A 42 20.309 2.635 2.109 1.00 0.00 C ATOM 649 CD PRO A 42 19.705 4.010 2.183 1.00 0.00 C ATOM 0 HA PRO A 42 18.156 2.783 -0.410 1.00 0.00 H new ATOM 0 HB2 PRO A 42 19.798 0.955 0.883 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.482 2.304 0.000 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.002 2.028 2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.398 2.685 2.129 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.490 4.300 3.212 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.375 4.766 1.773 1.00 0.00 H new ATOM 657 N CYS A 43 17.396 1.446 2.487 1.00 0.00 N ATOM 658 CA CYS A 43 16.442 0.552 3.131 1.00 0.00 C ATOM 659 C CYS A 43 15.014 0.880 2.703 1.00 0.00 C ATOM 660 O CYS A 43 14.504 1.965 2.982 1.00 0.00 O ATOM 661 CB CYS A 43 16.564 0.652 4.653 1.00 0.00 C ATOM 662 SG CYS A 43 15.925 2.208 5.351 1.00 0.00 S ATOM 0 H CYS A 43 18.069 1.873 3.123 1.00 0.00 H new ATOM 0 HA CYS A 43 16.671 -0.467 2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.029 -0.183 5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 43 17.613 0.546 4.930 1.00 0.00 H new ATOM 0 HG CYS A 43 15.079 2.741 4.520 1.00 0.00 H new ATOM 667 N GLY A 44 14.374 -0.066 2.022 1.00 0.00 N ATOM 668 CA GLY A 44 13.012 0.141 1.566 1.00 0.00 C ATOM 669 C GLY A 44 11.987 -0.459 2.508 1.00 0.00 C ATOM 670 O GLY A 44 11.826 -1.679 2.566 1.00 0.00 O ATOM 0 H GLY A 44 14.775 -0.972 1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 44 12.825 1.210 1.464 1.00 0.00 H new ATOM 0 HA3 GLY A 44 12.893 -0.299 0.576 1.00 0.00 H new ATOM 674 N HIS A 45 11.294 0.398 3.250 1.00 0.00 N ATOM 675 CA HIS A 45 10.280 -0.055 4.195 1.00 0.00 C ATOM 676 C HIS A 45 8.933 0.600 3.904 1.00 0.00 C ATOM 677 O HIS A 45 8.768 1.808 4.079 1.00 0.00 O ATOM 678 CB HIS A 45 10.712 0.257 5.628 1.00 0.00 C ATOM 679 CG HIS A 45 11.855 -0.585 6.106 1.00 0.00 C ATOM 680 ND1 HIS A 45 13.174 -0.200 5.991 1.00 0.00 N ATOM 681 CD2 HIS A 45 11.870 -1.799 6.705 1.00 0.00 C ATOM 682 CE1 HIS A 45 13.951 -1.141 6.497 1.00 0.00 C ATOM 683 NE2 HIS A 45 13.184 -2.122 6.937 1.00 0.00 N ATOM 0 H HIS A 45 11.416 1.410 3.215 1.00 0.00 H new ATOM 0 HA HIS A 45 10.171 -1.134 4.082 1.00 0.00 H new ATOM 0 HB2 HIS A 45 10.994 1.308 5.693 1.00 0.00 H new ATOM 0 HB3 HIS A 45 9.862 0.113 6.295 1.00 0.00 H new ATOM 0 HD2 HIS A 45 11.009 -2.401 6.954 1.00 0.00 H new ATOM 0 HE1 HIS A 45 15.030 -1.113 6.543 1.00 0.00 H new ATOM 0 HE2 HIS A 45 13.514 -2.980 7.378 1.00 0.00 H new ATOM 691 N LEU A 46 7.974 -0.203 3.457 1.00 0.00 N ATOM 692 CA LEU A 46 6.641 0.298 3.140 1.00 0.00 C ATOM 693 C LEU A 46 5.846 0.574 4.412 1.00 0.00 C ATOM 694 O LEU A 46 4.691 0.168 4.535 1.00 0.00 O ATOM 695 CB LEU A 46 5.892 -0.706 2.264 1.00 0.00 C ATOM 696 CG LEU A 46 6.706 -1.364 1.149 1.00 0.00 C ATOM 697 CD1 LEU A 46 7.759 -0.402 0.620 1.00 0.00 C ATOM 698 CD2 LEU A 46 7.355 -2.647 1.648 1.00 0.00 C ATOM 0 H LEU A 46 8.095 -1.204 3.306 1.00 0.00 H new ATOM 0 HA LEU A 46 6.753 1.234 2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.493 -1.491 2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.039 -0.199 1.813 1.00 0.00 H new ATOM 0 HG LEU A 46 6.030 -1.617 0.332 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.329 -0.887 -0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.272 0.489 0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.432 -0.118 1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.930 -3.101 0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.018 -2.419 2.482 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.582 -3.341 1.978 1.00 0.00 H new ATOM 710 N VAL A 47 6.473 1.268 5.357 1.00 0.00 N ATOM 711 CA VAL A 47 5.823 1.601 6.619 1.00 0.00 C ATOM 712 C VAL A 47 5.522 3.093 6.706 1.00 0.00 C ATOM 713 O VAL A 47 5.217 3.616 7.778 1.00 0.00 O ATOM 714 CB VAL A 47 6.692 1.193 7.823 1.00 0.00 C ATOM 715 CG1 VAL A 47 7.053 -0.283 7.746 1.00 0.00 C ATOM 716 CG2 VAL A 47 7.945 2.054 7.891 1.00 0.00 C ATOM 0 H VAL A 47 7.430 1.610 5.272 1.00 0.00 H new ATOM 0 HA VAL A 47 4.888 1.042 6.650 1.00 0.00 H new ATOM 0 HB VAL A 47 6.117 1.354 8.735 1.00 0.00 H new ATOM 0 HG11 VAL A 47 7.667 -0.553 8.605 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.142 -0.881 7.749 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.609 -0.474 6.828 1.00 0.00 H new ATOM 0 HG21 VAL A 47 8.548 1.752 8.748 1.00 0.00 H new ATOM 0 HG22 VAL A 47 8.524 1.926 6.977 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.662 3.101 7.998 1.00 0.00 H new ATOM 726 N THR A 48 5.610 3.776 5.568 1.00 0.00 N ATOM 727 CA THR A 48 5.348 5.209 5.515 1.00 0.00 C ATOM 728 C THR A 48 4.656 5.593 4.212 1.00 0.00 C ATOM 729 O THR A 48 5.119 5.245 3.125 1.00 0.00 O ATOM 730 CB THR A 48 6.648 6.023 5.652 1.00 0.00 C ATOM 731 OG1 THR A 48 7.710 5.372 4.946 1.00 0.00 O ATOM 732 CG2 THR A 48 7.031 6.188 7.115 1.00 0.00 C ATOM 0 H THR A 48 5.861 3.360 4.671 1.00 0.00 H new ATOM 0 HA THR A 48 4.692 5.442 6.354 1.00 0.00 H new ATOM 0 HB THR A 48 6.479 7.011 5.223 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.559 5.541 5.405 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.952 6.766 7.187 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.233 6.710 7.643 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.183 5.207 7.564 1.00 0.00 H new ATOM 740 N CYS A 49 3.545 6.313 4.327 1.00 0.00 N ATOM 741 CA CYS A 49 2.789 6.745 3.158 1.00 0.00 C ATOM 742 C CYS A 49 3.298 8.091 2.648 1.00 0.00 C ATOM 743 O CYS A 49 4.091 8.759 3.311 1.00 0.00 O ATOM 744 CB CYS A 49 1.300 6.845 3.496 1.00 0.00 C ATOM 745 SG CYS A 49 0.918 8.031 4.824 1.00 0.00 S ATOM 0 H CYS A 49 3.148 6.610 5.219 1.00 0.00 H new ATOM 0 HA CYS A 49 2.927 6.003 2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.753 7.133 2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.938 5.859 3.788 1.00 0.00 H new ATOM 0 HG CYS A 49 0.294 7.419 5.786 1.00 0.00 H new ATOM 750 N LYS A 50 2.835 8.483 1.466 1.00 0.00 N ATOM 751 CA LYS A 50 3.240 9.749 0.866 1.00 0.00 C ATOM 752 C LYS A 50 3.278 10.858 1.912 1.00 0.00 C ATOM 753 O LYS A 50 4.237 11.626 1.979 1.00 0.00 O ATOM 754 CB LYS A 50 2.281 10.131 -0.264 1.00 0.00 C ATOM 755 CG LYS A 50 2.160 9.070 -1.344 1.00 0.00 C ATOM 756 CD LYS A 50 1.064 9.411 -2.340 1.00 0.00 C ATOM 757 CE LYS A 50 -0.289 8.894 -1.879 1.00 0.00 C ATOM 758 NZ LYS A 50 -0.325 7.406 -1.824 1.00 0.00 N ATOM 0 H LYS A 50 2.178 7.942 0.904 1.00 0.00 H new ATOM 0 HA LYS A 50 4.243 9.625 0.457 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.294 10.323 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.620 11.062 -0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.111 8.972 -1.867 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.948 8.104 -0.885 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.015 10.492 -2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.307 8.981 -3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.516 9.299 -0.893 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.064 9.251 -2.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.313 7.083 -1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.153 7.016 -2.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.160 7.079 -0.964 1.00 0.00 H new ATOM 772 N GLN A 51 2.230 10.935 2.726 1.00 0.00 N ATOM 773 CA GLN A 51 2.146 11.951 3.769 1.00 0.00 C ATOM 774 C GLN A 51 3.237 11.748 4.815 1.00 0.00 C ATOM 775 O GLN A 51 4.129 12.583 4.967 1.00 0.00 O ATOM 776 CB GLN A 51 0.770 11.914 4.436 1.00 0.00 C ATOM 777 CG GLN A 51 -0.328 12.554 3.601 1.00 0.00 C ATOM 778 CD GLN A 51 -1.520 12.981 4.434 1.00 0.00 C ATOM 779 OE1 GLN A 51 -1.412 13.161 5.647 1.00 0.00 O ATOM 780 NE2 GLN A 51 -2.667 13.145 3.786 1.00 0.00 N ATOM 0 H GLN A 51 1.428 10.307 2.684 1.00 0.00 H new ATOM 0 HA GLN A 51 2.291 12.926 3.304 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.502 10.877 4.640 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.828 12.424 5.398 1.00 0.00 H new ATOM 0 HG2 GLN A 51 0.076 13.422 3.080 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.657 11.849 2.838 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.712 12.985 2.780 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.504 13.431 4.294 1.00 0.00 H new ATOM 789 N CYS A 52 3.160 10.634 5.535 1.00 0.00 N ATOM 790 CA CYS A 52 4.140 10.321 6.569 1.00 0.00 C ATOM 791 C CYS A 52 5.554 10.320 5.995 1.00 0.00 C ATOM 792 O CYS A 52 6.389 11.140 6.374 1.00 0.00 O ATOM 793 CB CYS A 52 3.832 8.961 7.198 1.00 0.00 C ATOM 794 SG CYS A 52 2.330 8.942 8.229 1.00 0.00 S ATOM 0 H CYS A 52 2.429 9.932 5.422 1.00 0.00 H new ATOM 0 HA CYS A 52 4.079 11.091 7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.724 8.222 6.404 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.682 8.653 7.807 1.00 0.00 H new ATOM 0 HG CYS A 52 1.858 7.732 8.286 1.00 0.00 H new ATOM 799 N ALA A 53 5.814 9.393 5.079 1.00 0.00 N ATOM 800 CA ALA A 53 7.125 9.286 4.451 1.00 0.00 C ATOM 801 C ALA A 53 7.747 10.663 4.241 1.00 0.00 C ATOM 802 O ALA A 53 8.946 10.849 4.443 1.00 0.00 O ATOM 803 CB ALA A 53 7.017 8.547 3.126 1.00 0.00 C ATOM 0 H ALA A 53 5.134 8.705 4.755 1.00 0.00 H new ATOM 0 HA ALA A 53 7.775 8.720 5.118 1.00 0.00 H new ATOM 0 HB1 ALA A 53 8.004 8.475 2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.623 7.546 3.299 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.347 9.091 2.460 1.00 0.00 H new ATOM 809 N GLU A 54 6.923 11.624 3.834 1.00 0.00 N ATOM 810 CA GLU A 54 7.395 12.983 3.596 1.00 0.00 C ATOM 811 C GLU A 54 7.757 13.671 4.909 1.00 0.00 C ATOM 812 O GLU A 54 8.778 14.351 5.005 1.00 0.00 O ATOM 813 CB GLU A 54 6.328 13.795 2.859 1.00 0.00 C ATOM 814 CG GLU A 54 6.125 13.365 1.415 1.00 0.00 C ATOM 815 CD GLU A 54 7.103 14.031 0.466 1.00 0.00 C ATOM 816 OE1 GLU A 54 7.550 15.157 0.767 1.00 0.00 O ATOM 817 OE2 GLU A 54 7.421 13.424 -0.579 1.00 0.00 O ATOM 0 H GLU A 54 5.927 11.487 3.663 1.00 0.00 H new ATOM 0 HA GLU A 54 8.290 12.926 2.977 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.382 13.705 3.393 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.606 14.849 2.880 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.234 12.283 1.343 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.107 13.604 1.108 1.00 0.00 H new ATOM 824 N ALA A 55 6.911 13.490 5.917 1.00 0.00 N ATOM 825 CA ALA A 55 7.141 14.092 7.225 1.00 0.00 C ATOM 826 C ALA A 55 8.449 13.599 7.834 1.00 0.00 C ATOM 827 O ALA A 55 9.260 14.391 8.313 1.00 0.00 O ATOM 828 CB ALA A 55 5.976 13.792 8.157 1.00 0.00 C ATOM 0 H ALA A 55 6.060 12.931 5.853 1.00 0.00 H new ATOM 0 HA ALA A 55 7.217 15.171 7.092 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.162 14.248 9.130 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.058 14.200 7.734 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.873 12.713 8.275 1.00 0.00 H new ATOM 834 N VAL A 56 8.648 12.285 7.812 1.00 0.00 N ATOM 835 CA VAL A 56 9.858 11.685 8.361 1.00 0.00 C ATOM 836 C VAL A 56 11.049 11.905 7.435 1.00 0.00 C ATOM 837 O VAL A 56 11.032 11.492 6.275 1.00 0.00 O ATOM 838 CB VAL A 56 9.678 10.174 8.599 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.549 9.920 9.585 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.421 9.455 7.283 1.00 0.00 C ATOM 0 H VAL A 56 7.986 11.615 7.420 1.00 0.00 H new ATOM 0 HA VAL A 56 10.049 12.175 9.316 1.00 0.00 H new ATOM 0 HB VAL A 56 10.598 9.779 9.029 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.436 8.847 9.741 1.00 0.00 H new ATOM 0 HG12 VAL A 56 8.780 10.402 10.535 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.620 10.328 9.187 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.296 8.388 7.469 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.516 9.851 6.823 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.267 9.610 6.613 1.00 0.00 H new ATOM 850 N ASP A 57 12.083 12.557 7.955 1.00 0.00 N ATOM 851 CA ASP A 57 13.285 12.830 7.175 1.00 0.00 C ATOM 852 C ASP A 57 14.121 11.566 7.004 1.00 0.00 C ATOM 853 O ASP A 57 14.770 11.372 5.976 1.00 0.00 O ATOM 854 CB ASP A 57 14.119 13.920 7.849 1.00 0.00 C ATOM 855 CG ASP A 57 13.631 15.315 7.512 1.00 0.00 C ATOM 856 OD1 ASP A 57 13.159 15.520 6.373 1.00 0.00 O ATOM 857 OD2 ASP A 57 13.720 16.202 8.386 1.00 0.00 O ATOM 0 H ASP A 57 12.113 12.906 8.913 1.00 0.00 H new ATOM 0 HA ASP A 57 12.977 13.176 6.188 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.090 13.779 8.930 1.00 0.00 H new ATOM 0 HB3 ASP A 57 15.160 13.819 7.542 1.00 0.00 H new ATOM 862 N LYS A 58 14.102 10.708 8.018 1.00 0.00 N ATOM 863 CA LYS A 58 14.857 9.461 7.981 1.00 0.00 C ATOM 864 C LYS A 58 13.987 8.285 8.412 1.00 0.00 C ATOM 865 O LYS A 58 13.124 8.422 9.279 1.00 0.00 O ATOM 866 CB LYS A 58 16.086 9.558 8.888 1.00 0.00 C ATOM 867 CG LYS A 58 15.753 9.898 10.330 1.00 0.00 C ATOM 868 CD LYS A 58 16.966 9.748 11.233 1.00 0.00 C ATOM 869 CE LYS A 58 17.758 11.044 11.322 1.00 0.00 C ATOM 870 NZ LYS A 58 18.968 10.896 12.177 1.00 0.00 N ATOM 0 H LYS A 58 13.571 10.854 8.877 1.00 0.00 H new ATOM 0 HA LYS A 58 15.182 9.293 6.954 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.622 8.609 8.862 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.761 10.317 8.491 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.380 10.921 10.387 1.00 0.00 H new ATOM 0 HG3 LYS A 58 14.953 9.247 10.683 1.00 0.00 H new ATOM 0 HD2 LYS A 58 16.644 9.448 12.230 1.00 0.00 H new ATOM 0 HD3 LYS A 58 17.608 8.953 10.853 1.00 0.00 H new ATOM 0 HE2 LYS A 58 18.056 11.357 10.321 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.122 11.832 11.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.481 11.800 12.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 18.682 10.622 13.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 19.588 10.162 11.778 1.00 0.00 H new ATOM 884 N CYS A 59 14.220 7.128 7.801 1.00 0.00 N ATOM 885 CA CYS A 59 13.458 5.927 8.121 1.00 0.00 C ATOM 886 C CYS A 59 13.163 5.852 9.616 1.00 0.00 C ATOM 887 O CYS A 59 14.061 5.690 10.444 1.00 0.00 O ATOM 888 CB CYS A 59 14.224 4.679 7.678 1.00 0.00 C ATOM 889 SG CYS A 59 13.209 3.167 7.614 1.00 0.00 S ATOM 0 H CYS A 59 14.931 6.997 7.081 1.00 0.00 H new ATOM 0 HA CYS A 59 12.511 5.974 7.584 1.00 0.00 H new ATOM 0 HB2 CYS A 59 14.651 4.859 6.691 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.057 4.516 8.361 1.00 0.00 H new ATOM 0 HG CYS A 59 12.131 3.397 6.924 1.00 0.00 H new ATOM 894 N PRO A 60 11.876 5.972 9.972 1.00 0.00 N ATOM 895 CA PRO A 60 11.432 5.921 11.369 1.00 0.00 C ATOM 896 C PRO A 60 11.570 4.526 11.969 1.00 0.00 C ATOM 897 O PRO A 60 11.094 4.267 13.074 1.00 0.00 O ATOM 898 CB PRO A 60 9.958 6.326 11.288 1.00 0.00 C ATOM 899 CG PRO A 60 9.541 5.963 9.905 1.00 0.00 C ATOM 900 CD PRO A 60 10.754 6.168 9.039 1.00 0.00 C ATOM 0 HA PRO A 60 12.030 6.567 12.011 1.00 0.00 H new ATOM 0 HB2 PRO A 60 9.361 5.799 12.033 1.00 0.00 H new ATOM 0 HB3 PRO A 60 9.830 7.392 11.473 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.199 4.929 9.859 1.00 0.00 H new ATOM 0 HG3 PRO A 60 8.713 6.588 9.571 1.00 0.00 H new ATOM 0 HD2 PRO A 60 10.786 5.454 8.216 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.768 7.164 8.597 1.00 0.00 H new ATOM 908 N MET A 61 12.223 3.632 11.235 1.00 0.00 N ATOM 909 CA MET A 61 12.424 2.263 11.697 1.00 0.00 C ATOM 910 C MET A 61 13.908 1.913 11.728 1.00 0.00 C ATOM 911 O MET A 61 14.374 1.221 12.634 1.00 0.00 O ATOM 912 CB MET A 61 11.675 1.282 10.793 1.00 0.00 C ATOM 913 CG MET A 61 10.166 1.320 10.973 1.00 0.00 C ATOM 914 SD MET A 61 9.373 -0.235 10.522 1.00 0.00 S ATOM 915 CE MET A 61 8.445 -0.587 12.013 1.00 0.00 C ATOM 0 H MET A 61 12.622 3.830 10.318 1.00 0.00 H new ATOM 0 HA MET A 61 12.029 2.186 12.710 1.00 0.00 H new ATOM 0 HB2 MET A 61 11.914 1.504 9.753 1.00 0.00 H new ATOM 0 HB3 MET A 61 12.031 0.272 10.993 1.00 0.00 H new ATOM 0 HG2 MET A 61 9.934 1.554 12.012 1.00 0.00 H new ATOM 0 HG3 MET A 61 9.752 2.124 10.365 1.00 0.00 H new ATOM 0 HE1 MET A 61 7.603 -1.236 11.773 1.00 0.00 H new ATOM 0 HE2 MET A 61 9.092 -1.084 12.736 1.00 0.00 H new ATOM 0 HE3 MET A 61 8.074 0.345 12.439 1.00 0.00 H new ATOM 925 N CYS A 62 14.646 2.393 10.733 1.00 0.00 N ATOM 926 CA CYS A 62 16.078 2.130 10.646 1.00 0.00 C ATOM 927 C CYS A 62 16.880 3.409 10.864 1.00 0.00 C ATOM 928 O CYS A 62 18.111 3.389 10.866 1.00 0.00 O ATOM 929 CB CYS A 62 16.424 1.523 9.285 1.00 0.00 C ATOM 930 SG CYS A 62 15.267 0.228 8.733 1.00 0.00 S ATOM 0 H CYS A 62 14.276 2.967 9.975 1.00 0.00 H new ATOM 0 HA CYS A 62 16.340 1.420 11.430 1.00 0.00 H new ATOM 0 HB2 CYS A 62 16.446 2.318 8.539 1.00 0.00 H new ATOM 0 HB3 CYS A 62 17.428 1.102 9.331 1.00 0.00 H new ATOM 0 HG CYS A 62 14.194 0.782 8.250 1.00 0.00 H new ATOM 935 N TYR A 63 16.175 4.520 11.046 1.00 0.00 N ATOM 936 CA TYR A 63 16.820 5.809 11.262 1.00 0.00 C ATOM 937 C TYR A 63 17.810 6.117 10.142 1.00 0.00 C ATOM 938 O TYR A 63 18.763 6.874 10.329 1.00 0.00 O ATOM 939 CB TYR A 63 17.540 5.823 12.611 1.00 0.00 C ATOM 940 CG TYR A 63 16.622 6.081 13.785 1.00 0.00 C ATOM 941 CD1 TYR A 63 15.455 5.347 13.953 1.00 0.00 C ATOM 942 CD2 TYR A 63 16.924 7.058 14.725 1.00 0.00 C ATOM 943 CE1 TYR A 63 14.613 5.580 15.024 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.088 7.297 15.800 1.00 0.00 C ATOM 945 CZ TYR A 63 14.934 6.556 15.944 1.00 0.00 C ATOM 946 OH TYR A 63 14.099 6.790 17.012 1.00 0.00 O ATOM 0 H TYR A 63 15.156 4.553 11.048 1.00 0.00 H new ATOM 0 HA TYR A 63 16.047 6.578 11.262 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.041 4.866 12.756 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.315 6.589 12.592 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.201 4.581 13.235 1.00 0.00 H new ATOM 0 HD2 TYR A 63 17.827 7.641 14.614 1.00 0.00 H new ATOM 0 HE1 TYR A 63 13.709 5.001 15.140 1.00 0.00 H new ATOM 0 HE2 TYR A 63 16.337 8.060 16.523 1.00 0.00 H new ATOM 0 HH TYR A 63 14.470 7.508 17.566 1.00 0.00 H new ATOM 956 N THR A 64 17.575 5.525 8.975 1.00 0.00 N ATOM 957 CA THR A 64 18.444 5.735 7.824 1.00 0.00 C ATOM 958 C THR A 64 17.974 6.920 6.988 1.00 0.00 C ATOM 959 O THR A 64 16.933 6.857 6.334 1.00 0.00 O ATOM 960 CB THR A 64 18.504 4.482 6.929 1.00 0.00 C ATOM 961 OG1 THR A 64 19.068 3.386 7.658 1.00 0.00 O ATOM 962 CG2 THR A 64 19.331 4.748 5.680 1.00 0.00 C ATOM 0 H THR A 64 16.790 4.897 8.802 1.00 0.00 H new ATOM 0 HA THR A 64 19.440 5.942 8.215 1.00 0.00 H new ATOM 0 HB THR A 64 17.488 4.230 6.625 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.101 2.593 7.083 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.359 3.849 5.064 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.881 5.563 5.113 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.346 5.023 5.967 1.00 0.00 H new ATOM 970 N VAL A 65 18.748 8.001 7.014 1.00 0.00 N ATOM 971 CA VAL A 65 18.411 9.201 6.258 1.00 0.00 C ATOM 972 C VAL A 65 17.818 8.845 4.899 1.00 0.00 C ATOM 973 O VAL A 65 18.362 8.013 4.172 1.00 0.00 O ATOM 974 CB VAL A 65 19.646 10.097 6.048 1.00 0.00 C ATOM 975 CG1 VAL A 65 19.290 11.307 5.198 1.00 0.00 C ATOM 976 CG2 VAL A 65 20.224 10.528 7.387 1.00 0.00 C ATOM 0 H VAL A 65 19.613 8.070 7.551 1.00 0.00 H new ATOM 0 HA VAL A 65 17.671 9.747 6.843 1.00 0.00 H new ATOM 0 HB VAL A 65 20.405 9.522 5.518 1.00 0.00 H new ATOM 0 HG11 VAL A 65 20.175 11.928 5.061 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.926 10.974 4.226 1.00 0.00 H new ATOM 0 HG13 VAL A 65 18.514 11.887 5.697 1.00 0.00 H new ATOM 0 HG21 VAL A 65 21.096 11.160 7.220 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.472 11.086 7.945 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.519 9.647 7.957 1.00 0.00 H new ATOM 986 N ILE A 66 16.702 9.481 4.562 1.00 0.00 N ATOM 987 CA ILE A 66 16.036 9.233 3.289 1.00 0.00 C ATOM 988 C ILE A 66 16.509 10.213 2.221 1.00 0.00 C ATOM 989 O ILE A 66 15.998 11.328 2.114 1.00 0.00 O ATOM 990 CB ILE A 66 14.505 9.339 3.425 1.00 0.00 C ATOM 991 CG1 ILE A 66 14.006 8.420 4.541 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.832 8.993 2.105 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.771 8.939 5.244 1.00 0.00 C ATOM 0 H ILE A 66 16.239 10.172 5.153 1.00 0.00 H new ATOM 0 HA ILE A 66 16.297 8.218 2.989 1.00 0.00 H new ATOM 0 HB ILE A 66 14.247 10.366 3.684 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.790 7.437 4.122 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.802 8.286 5.274 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.751 9.072 2.216 1.00 0.00 H new ATOM 0 HG22 ILE A 66 14.169 9.684 1.333 1.00 0.00 H new ATOM 0 HG23 ILE A 66 14.094 7.974 1.819 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.474 8.237 6.023 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.988 9.908 5.693 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.960 9.046 4.523 1.00 0.00 H new ATOM 1005 N THR A 67 17.489 9.789 1.429 1.00 0.00 N ATOM 1006 CA THR A 67 18.032 10.628 0.368 1.00 0.00 C ATOM 1007 C THR A 67 17.340 10.348 -0.962 1.00 0.00 C ATOM 1008 O THR A 67 17.862 10.681 -2.026 1.00 0.00 O ATOM 1009 CB THR A 67 19.548 10.411 0.201 1.00 0.00 C ATOM 1010 OG1 THR A 67 20.072 11.339 -0.756 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.845 8.989 -0.249 1.00 0.00 C ATOM 0 H THR A 67 17.923 8.869 1.503 1.00 0.00 H new ATOM 0 HA THR A 67 17.851 11.663 0.658 1.00 0.00 H new ATOM 0 HB THR A 67 20.025 10.576 1.167 1.00 0.00 H new ATOM 0 HG1 THR A 67 19.458 11.405 -1.517 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.922 8.860 -0.360 1.00 0.00 H new ATOM 0 HG22 THR A 67 19.470 8.286 0.495 1.00 0.00 H new ATOM 0 HG23 THR A 67 19.356 8.800 -1.205 1.00 0.00 H new ATOM 1019 N PHE A 68 16.163 9.736 -0.894 1.00 0.00 N ATOM 1020 CA PHE A 68 15.399 9.412 -2.093 1.00 0.00 C ATOM 1021 C PHE A 68 13.967 9.026 -1.738 1.00 0.00 C ATOM 1022 O PHE A 68 13.698 8.527 -0.645 1.00 0.00 O ATOM 1023 CB PHE A 68 16.072 8.271 -2.859 1.00 0.00 C ATOM 1024 CG PHE A 68 15.626 8.164 -4.289 1.00 0.00 C ATOM 1025 CD1 PHE A 68 14.528 7.391 -4.630 1.00 0.00 C ATOM 1026 CD2 PHE A 68 16.306 8.835 -5.293 1.00 0.00 C ATOM 1027 CE1 PHE A 68 14.114 7.291 -5.945 1.00 0.00 C ATOM 1028 CE2 PHE A 68 15.897 8.738 -6.609 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.801 7.964 -6.936 1.00 0.00 C ATOM 0 H PHE A 68 15.717 9.454 -0.021 1.00 0.00 H new ATOM 0 HA PHE A 68 15.371 10.299 -2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 68 17.152 8.414 -2.833 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.863 7.330 -2.350 1.00 0.00 H new ATOM 0 HD1 PHE A 68 13.989 6.860 -3.859 1.00 0.00 H new ATOM 0 HD2 PHE A 68 17.165 9.440 -5.044 1.00 0.00 H new ATOM 0 HE1 PHE A 68 13.255 6.687 -6.197 1.00 0.00 H new ATOM 0 HE2 PHE A 68 16.434 9.267 -7.382 1.00 0.00 H new ATOM 0 HZ PHE A 68 14.482 7.885 -7.965 1.00 0.00 H new ATOM 1039 N LYS A 69 13.049 9.261 -2.670 1.00 0.00 N ATOM 1040 CA LYS A 69 11.643 8.938 -2.458 1.00 0.00 C ATOM 1041 C LYS A 69 11.086 8.135 -3.630 1.00 0.00 C ATOM 1042 O LYS A 69 10.840 8.681 -4.705 1.00 0.00 O ATOM 1043 CB LYS A 69 10.827 10.218 -2.270 1.00 0.00 C ATOM 1044 CG LYS A 69 11.273 11.056 -1.084 1.00 0.00 C ATOM 1045 CD LYS A 69 10.907 10.395 0.235 1.00 0.00 C ATOM 1046 CE LYS A 69 10.682 11.426 1.331 1.00 0.00 C ATOM 1047 NZ LYS A 69 11.920 12.198 1.627 1.00 0.00 N ATOM 0 H LYS A 69 13.254 9.674 -3.580 1.00 0.00 H new ATOM 0 HA LYS A 69 11.568 8.331 -1.556 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.897 10.820 -3.176 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.777 9.954 -2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 69 12.351 11.207 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.810 12.041 -1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 69 10.005 9.797 0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.702 9.712 0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 69 9.890 12.111 1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 69 10.341 10.925 2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 11.745 12.842 2.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 12.688 11.541 1.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 12.193 12.750 0.789 1.00 0.00 H new ATOM 1061 N GLN A 70 10.890 6.839 -3.413 1.00 0.00 N ATOM 1062 CA GLN A 70 10.362 5.963 -4.452 1.00 0.00 C ATOM 1063 C GLN A 70 8.934 5.534 -4.129 1.00 0.00 C ATOM 1064 O GLN A 70 8.533 5.499 -2.966 1.00 0.00 O ATOM 1065 CB GLN A 70 11.253 4.730 -4.611 1.00 0.00 C ATOM 1066 CG GLN A 70 11.264 4.164 -6.022 1.00 0.00 C ATOM 1067 CD GLN A 70 9.970 3.459 -6.378 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.212 3.920 -7.231 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.711 2.332 -5.724 1.00 0.00 N ATOM 0 H GLN A 70 11.089 6.372 -2.528 1.00 0.00 H new ATOM 0 HA GLN A 70 10.352 6.519 -5.390 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.272 4.989 -4.325 1.00 0.00 H new ATOM 0 HB3 GLN A 70 10.915 3.957 -3.921 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.440 4.972 -6.732 1.00 0.00 H new ATOM 0 HG3 GLN A 70 12.094 3.465 -6.122 1.00 0.00 H new ATOM 0 HE21 GLN A 70 10.368 1.986 -5.024 1.00 0.00 H new ATOM 0 HE22 GLN A 70 8.856 1.813 -5.922 1.00 0.00 H new ATOM 1078 N LYS A 71 8.170 5.209 -5.166 1.00 0.00 N ATOM 1079 CA LYS A 71 6.787 4.782 -4.994 1.00 0.00 C ATOM 1080 C LYS A 71 6.577 3.380 -5.556 1.00 0.00 C ATOM 1081 O LYS A 71 6.902 3.109 -6.712 1.00 0.00 O ATOM 1082 CB LYS A 71 5.838 5.766 -5.683 1.00 0.00 C ATOM 1083 CG LYS A 71 6.277 6.155 -7.084 1.00 0.00 C ATOM 1084 CD LYS A 71 5.506 7.360 -7.595 1.00 0.00 C ATOM 1085 CE LYS A 71 5.777 8.596 -6.751 1.00 0.00 C ATOM 1086 NZ LYS A 71 5.499 9.852 -7.500 1.00 0.00 N ATOM 0 H LYS A 71 8.486 5.233 -6.136 1.00 0.00 H new ATOM 0 HA LYS A 71 6.569 4.763 -3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 71 4.843 5.324 -5.733 1.00 0.00 H new ATOM 0 HB3 LYS A 71 5.757 6.666 -5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 71 7.344 6.378 -7.083 1.00 0.00 H new ATOM 0 HG3 LYS A 71 6.128 5.313 -7.760 1.00 0.00 H new ATOM 0 HD2 LYS A 71 5.783 7.558 -8.631 1.00 0.00 H new ATOM 0 HD3 LYS A 71 4.438 7.140 -7.587 1.00 0.00 H new ATOM 0 HE2 LYS A 71 5.160 8.565 -5.853 1.00 0.00 H new ATOM 0 HE3 LYS A 71 6.817 8.591 -6.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 5.696 10.671 -6.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 6.106 9.895 -8.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 4.501 9.869 -7.791 1.00 0.00 H new ATOM 1100 N ILE A 72 6.030 2.493 -4.731 1.00 0.00 N ATOM 1101 CA ILE A 72 5.774 1.120 -5.147 1.00 0.00 C ATOM 1102 C ILE A 72 4.469 1.016 -5.928 1.00 0.00 C ATOM 1103 O ILE A 72 4.325 0.167 -6.808 1.00 0.00 O ATOM 1104 CB ILE A 72 5.713 0.167 -3.938 1.00 0.00 C ATOM 1105 CG1 ILE A 72 4.364 0.294 -3.229 1.00 0.00 C ATOM 1106 CG2 ILE A 72 6.854 0.460 -2.975 1.00 0.00 C ATOM 1107 CD1 ILE A 72 4.276 1.489 -2.306 1.00 0.00 C ATOM 0 H ILE A 72 5.756 2.701 -3.771 1.00 0.00 H new ATOM 0 HA ILE A 72 6.604 0.826 -5.790 1.00 0.00 H new ATOM 0 HB ILE A 72 5.819 -0.857 -4.295 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.575 0.364 -3.977 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.178 -0.613 -2.654 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.798 -0.221 -2.126 1.00 0.00 H new ATOM 0 HG22 ILE A 72 7.806 0.323 -3.487 1.00 0.00 H new ATOM 0 HG23 ILE A 72 6.776 1.488 -2.621 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.292 1.515 -1.838 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.043 1.411 -1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 72 4.430 2.403 -2.879 1.00 0.00 H new