USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 302 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 NoAdj-H: A 557 HIS HE2 : A 557 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD NoAdj-H: A 561 HIS HE2 : A 561 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 533 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 536 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 537 HIS : no HD1:sc= -1.35 K(o=-1.4,f=-3!) USER MOD Single : A 540 HIS : no HD1:sc= -0.801 K(o=-0.8,f=-3.4) USER MOD Single : A 542 GLN : amide:sc= -0.863 X(o=-0.86,f=-0.49) USER MOD Single : A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 548 TYR OH : rot 30:sc= -0.103 USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 551 THR OG1 : rot 180:sc= 0.0407 USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 562 THR OG1 : rot 35:sc= 0.515 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.327 -17.922 -6.766 1.00 0.00 N ATOM 2 CA MET A 1 -11.509 -17.311 -7.847 1.00 0.00 C ATOM 3 C MET A 1 -11.107 -15.883 -7.493 1.00 0.00 C ATOM 4 O MET A 1 -11.961 -15.022 -7.280 1.00 0.00 O ATOM 5 CB MET A 1 -12.323 -17.324 -9.141 1.00 0.00 C ATOM 6 CG MET A 1 -12.123 -18.580 -9.973 1.00 0.00 C ATOM 7 SD MET A 1 -13.642 -19.136 -10.770 1.00 0.00 S ATOM 8 CE MET A 1 -13.029 -20.504 -11.750 1.00 0.00 C ATOM 0 H1 MET A 1 -12.586 -18.893 -7.034 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.777 -17.941 -5.883 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.190 -17.360 -6.624 1.00 0.00 H new ATOM 0 HA MET A 1 -10.593 -17.889 -7.973 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.381 -17.225 -8.896 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.052 -16.455 -9.740 1.00 0.00 H new ATOM 0 HG2 MET A 1 -11.367 -18.390 -10.734 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.740 -19.376 -9.335 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.854 -20.953 -12.303 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.277 -20.141 -12.451 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.583 -21.251 -11.093 1.00 0.00 H new ATOM 20 N ASP A 530 -9.802 -15.638 -7.433 1.00 0.00 N ATOM 21 CA ASP A 530 -9.287 -14.313 -7.105 1.00 0.00 C ATOM 22 C ASP A 530 -9.152 -13.455 -8.362 1.00 0.00 C ATOM 23 O ASP A 530 -9.667 -12.338 -8.417 1.00 0.00 O ATOM 24 CB ASP A 530 -7.935 -14.429 -6.398 1.00 0.00 C ATOM 25 CG ASP A 530 -8.045 -14.210 -4.902 1.00 0.00 C ATOM 26 OD1 ASP A 530 -9.107 -14.537 -4.330 1.00 0.00 O ATOM 27 OD2 ASP A 530 -7.070 -13.712 -4.301 1.00 0.00 O ATOM 0 H ASP A 530 -9.082 -16.339 -7.607 1.00 0.00 H new ATOM 0 HA ASP A 530 -9.996 -13.829 -6.434 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -7.512 -15.415 -6.588 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -7.244 -13.699 -6.820 1.00 0.00 H new ATOM 32 N PRO A 531 -8.456 -13.966 -9.393 1.00 0.00 N ATOM 33 CA PRO A 531 -8.260 -13.236 -10.650 1.00 0.00 C ATOM 34 C PRO A 531 -9.577 -12.757 -11.252 1.00 0.00 C ATOM 35 O PRO A 531 -10.655 -13.151 -10.804 1.00 0.00 O ATOM 36 CB PRO A 531 -7.600 -14.269 -11.567 1.00 0.00 C ATOM 37 CG PRO A 531 -6.939 -15.231 -10.642 1.00 0.00 C ATOM 38 CD PRO A 531 -7.808 -15.291 -9.417 1.00 0.00 C ATOM 0 HA PRO A 531 -7.665 -12.334 -10.506 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -8.337 -14.768 -12.196 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -6.876 -13.801 -12.234 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -6.846 -16.214 -11.103 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -5.931 -14.900 -10.390 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -8.540 -16.095 -9.483 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -7.221 -15.468 -8.516 1.00 0.00 H new ATOM 46 N GLY A 532 -9.484 -11.906 -12.268 1.00 0.00 N ATOM 47 CA GLY A 532 -10.677 -11.389 -12.914 1.00 0.00 C ATOM 48 C GLY A 532 -10.618 -9.890 -13.129 1.00 0.00 C ATOM 49 O GLY A 532 -10.829 -9.406 -14.241 1.00 0.00 O ATOM 0 H GLY A 532 -8.604 -11.565 -12.656 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -10.810 -11.886 -13.875 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -11.549 -11.632 -12.307 1.00 0.00 H new ATOM 53 N LYS A 533 -10.332 -9.151 -12.061 1.00 0.00 N ATOM 54 CA LYS A 533 -10.248 -7.698 -12.137 1.00 0.00 C ATOM 55 C LYS A 533 -9.134 -7.169 -11.239 1.00 0.00 C ATOM 56 O LYS A 533 -8.612 -7.891 -10.390 1.00 0.00 O ATOM 57 CB LYS A 533 -11.585 -7.068 -11.740 1.00 0.00 C ATOM 58 CG LYS A 533 -12.404 -6.582 -12.925 1.00 0.00 C ATOM 59 CD LYS A 533 -12.048 -5.152 -13.300 1.00 0.00 C ATOM 60 CE LYS A 533 -11.124 -5.106 -14.506 1.00 0.00 C ATOM 61 NZ LYS A 533 -11.883 -5.113 -15.788 1.00 0.00 N ATOM 0 H LYS A 533 -10.155 -9.536 -11.133 1.00 0.00 H new ATOM 0 HA LYS A 533 -10.018 -7.425 -13.167 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -12.169 -7.798 -11.180 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -11.397 -6.229 -11.070 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -12.233 -7.237 -13.780 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -13.465 -6.643 -12.684 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -12.959 -4.594 -13.517 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -11.568 -4.662 -12.453 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -10.505 -4.210 -14.455 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -10.449 -5.961 -14.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -11.217 -5.081 -16.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -12.454 -5.980 -15.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -12.509 -4.283 -15.826 1.00 0.00 H new ATOM 75 N LYS A 534 -8.776 -5.904 -11.433 1.00 0.00 N ATOM 76 CA LYS A 534 -7.724 -5.277 -10.640 1.00 0.00 C ATOM 77 C LYS A 534 -8.300 -4.639 -9.380 1.00 0.00 C ATOM 78 O LYS A 534 -9.512 -4.466 -9.258 1.00 0.00 O ATOM 79 CB LYS A 534 -6.991 -4.221 -11.470 1.00 0.00 C ATOM 80 CG LYS A 534 -6.378 -4.771 -12.749 1.00 0.00 C ATOM 81 CD LYS A 534 -4.891 -5.048 -12.582 1.00 0.00 C ATOM 82 CE LYS A 534 -4.051 -4.160 -13.487 1.00 0.00 C ATOM 83 NZ LYS A 534 -2.719 -4.759 -13.772 1.00 0.00 N ATOM 0 H LYS A 534 -9.198 -5.293 -12.132 1.00 0.00 H new ATOM 0 HA LYS A 534 -7.017 -6.052 -10.343 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -7.688 -3.423 -11.725 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -6.204 -3.775 -10.862 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -6.890 -5.690 -13.033 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -6.527 -4.059 -13.561 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -4.604 -4.885 -11.543 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -4.688 -6.095 -12.808 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -4.581 -3.992 -14.424 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -3.918 -3.186 -13.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -2.178 -4.123 -14.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -2.202 -4.896 -12.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -2.845 -5.677 -14.244 1.00 0.00 H new ATOM 97 N LYS A 535 -7.422 -4.293 -8.444 1.00 0.00 N ATOM 98 CA LYS A 535 -7.844 -3.675 -7.192 1.00 0.00 C ATOM 99 C LYS A 535 -6.886 -2.560 -6.785 1.00 0.00 C ATOM 100 O LYS A 535 -5.749 -2.502 -7.254 1.00 0.00 O ATOM 101 CB LYS A 535 -7.923 -4.725 -6.082 1.00 0.00 C ATOM 102 CG LYS A 535 -6.646 -5.533 -5.917 1.00 0.00 C ATOM 103 CD LYS A 535 -6.738 -6.872 -6.631 1.00 0.00 C ATOM 104 CE LYS A 535 -5.712 -7.858 -6.098 1.00 0.00 C ATOM 105 NZ LYS A 535 -5.417 -8.938 -7.080 1.00 0.00 N ATOM 0 H LYS A 535 -6.415 -4.430 -8.529 1.00 0.00 H new ATOM 0 HA LYS A 535 -8.833 -3.242 -7.345 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -8.153 -4.229 -5.139 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -8.748 -5.405 -6.294 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -5.802 -4.967 -6.311 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -6.452 -5.697 -4.857 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -7.739 -7.284 -6.506 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -6.584 -6.727 -7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -4.791 -7.328 -5.854 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -6.080 -8.300 -5.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -4.713 -9.590 -6.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -6.290 -9.461 -7.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -5.042 -8.519 -7.955 1.00 0.00 H new ATOM 119 N GLN A 536 -7.353 -1.676 -5.910 1.00 0.00 N ATOM 120 CA GLN A 536 -6.539 -0.562 -5.438 1.00 0.00 C ATOM 121 C GLN A 536 -5.937 -0.870 -4.071 1.00 0.00 C ATOM 122 O GLN A 536 -6.635 -1.316 -3.161 1.00 0.00 O ATOM 123 CB GLN A 536 -7.377 0.716 -5.365 1.00 0.00 C ATOM 124 CG GLN A 536 -8.504 0.647 -4.346 1.00 0.00 C ATOM 125 CD GLN A 536 -9.548 1.725 -4.560 1.00 0.00 C ATOM 126 OE1 GLN A 536 -9.234 2.915 -4.576 1.00 0.00 O ATOM 127 NE2 GLN A 536 -10.800 1.312 -4.724 1.00 0.00 N ATOM 0 H GLN A 536 -8.292 -1.709 -5.513 1.00 0.00 H new ATOM 0 HA GLN A 536 -5.725 -0.413 -6.148 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -6.726 1.554 -5.118 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -7.800 0.920 -6.349 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -8.980 -0.332 -4.402 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -8.089 0.742 -3.343 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -11.015 0.315 -4.703 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -11.546 1.992 -4.870 1.00 0.00 H new ATOM 136 N HIS A 537 -4.637 -0.630 -3.934 1.00 0.00 N ATOM 137 CA HIS A 537 -3.941 -0.883 -2.677 1.00 0.00 C ATOM 138 C HIS A 537 -4.013 0.335 -1.761 1.00 0.00 C ATOM 139 O HIS A 537 -3.489 1.401 -2.086 1.00 0.00 O ATOM 140 CB HIS A 537 -2.478 -1.251 -2.940 1.00 0.00 C ATOM 141 CG HIS A 537 -2.287 -2.152 -4.122 1.00 0.00 C ATOM 142 ND1 HIS A 537 -3.260 -2.996 -4.609 1.00 0.00 N ATOM 143 CD2 HIS A 537 -1.204 -2.328 -4.921 1.00 0.00 C ATOM 144 CE1 HIS A 537 -2.750 -3.645 -5.664 1.00 0.00 C ATOM 145 NE2 HIS A 537 -1.505 -3.275 -5.896 1.00 0.00 N ATOM 0 H HIS A 537 -4.044 -0.261 -4.677 1.00 0.00 H new ATOM 0 HA HIS A 537 -4.434 -1.720 -2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -1.905 -0.337 -3.095 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -2.070 -1.737 -2.054 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -0.259 -1.815 -4.817 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -3.288 -4.376 -6.249 1.00 0.00 H new ATOM 0 HE2 HIS A 537 -0.890 -3.613 -6.636 1.00 0.00 H new ATOM 153 N ILE A 538 -4.665 0.169 -0.615 1.00 0.00 N ATOM 154 CA ILE A 538 -4.804 1.254 0.350 1.00 0.00 C ATOM 155 C ILE A 538 -4.056 0.936 1.640 1.00 0.00 C ATOM 156 O ILE A 538 -3.946 -0.224 2.034 1.00 0.00 O ATOM 157 CB ILE A 538 -6.285 1.527 0.681 1.00 0.00 C ATOM 158 CG1 ILE A 538 -7.098 1.694 -0.604 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.413 2.764 1.559 1.00 0.00 C ATOM 160 CD1 ILE A 538 -8.453 1.023 -0.553 1.00 0.00 C ATOM 0 H ILE A 538 -5.105 -0.706 -0.332 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.374 2.144 -0.108 1.00 0.00 H new ATOM 0 HB ILE A 538 -6.681 0.672 1.230 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.235 2.757 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -6.530 1.285 -1.440 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.464 2.943 1.784 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.865 2.609 2.488 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -6.002 3.627 1.035 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.974 1.182 -1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -8.323 -0.046 -0.386 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -9.039 1.449 0.261 1.00 0.00 H new ATOM 172 N CYS A 539 -3.544 1.974 2.294 1.00 0.00 N ATOM 173 CA CYS A 539 -2.806 1.800 3.540 1.00 0.00 C ATOM 174 C CYS A 539 -3.689 1.169 4.611 1.00 0.00 C ATOM 175 O CYS A 539 -4.688 1.754 5.029 1.00 0.00 O ATOM 176 CB CYS A 539 -2.263 3.144 4.035 1.00 0.00 C ATOM 177 SG CYS A 539 -0.475 3.163 4.298 1.00 0.00 S ATOM 0 H CYS A 539 -3.626 2.942 1.983 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.968 1.131 3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.522 3.917 3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.760 3.403 4.970 1.00 0.00 H new ATOM 182 N HIS A 540 -3.310 -0.025 5.055 1.00 0.00 N ATOM 183 CA HIS A 540 -4.067 -0.731 6.084 1.00 0.00 C ATOM 184 C HIS A 540 -3.529 -0.410 7.478 1.00 0.00 C ATOM 185 O HIS A 540 -3.692 -1.196 8.412 1.00 0.00 O ATOM 186 CB HIS A 540 -4.028 -2.242 5.835 1.00 0.00 C ATOM 187 CG HIS A 540 -2.687 -2.868 6.076 1.00 0.00 C ATOM 188 ND1 HIS A 540 -1.505 -2.164 6.120 1.00 0.00 N ATOM 189 CD2 HIS A 540 -2.356 -4.167 6.289 1.00 0.00 C ATOM 190 CE1 HIS A 540 -0.514 -3.036 6.351 1.00 0.00 C ATOM 191 NE2 HIS A 540 -0.979 -4.266 6.463 1.00 0.00 N ATOM 0 H HIS A 540 -2.486 -0.523 4.720 1.00 0.00 H new ATOM 0 HA HIS A 540 -5.102 -0.393 6.033 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -4.763 -2.725 6.479 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -4.329 -2.438 4.806 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -3.051 -4.993 6.319 1.00 0.00 H new ATOM 0 HE1 HIS A 540 0.529 -2.767 6.435 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -0.440 -5.114 6.640 1.00 0.00 H new ATOM 199 N ILE A 541 -2.893 0.751 7.612 1.00 0.00 N ATOM 200 CA ILE A 541 -2.337 1.181 8.889 1.00 0.00 C ATOM 201 C ILE A 541 -2.930 2.520 9.314 1.00 0.00 C ATOM 202 O ILE A 541 -3.293 3.343 8.474 1.00 0.00 O ATOM 203 CB ILE A 541 -0.801 1.314 8.818 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.169 -0.009 8.387 1.00 0.00 C ATOM 205 CG2 ILE A 541 -0.240 1.761 10.160 1.00 0.00 C ATOM 206 CD1 ILE A 541 -0.528 -1.173 9.285 1.00 0.00 C ATOM 0 H ILE A 541 -2.750 1.412 6.848 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.594 0.417 9.623 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.556 2.072 8.074 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -0.482 -0.237 7.368 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.915 0.105 8.369 1.00 0.00 H new ATOM 0 HG21 ILE A 541 0.844 1.849 10.090 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -0.666 2.728 10.429 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.496 1.027 10.924 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -0.044 -2.078 8.918 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -0.190 -0.967 10.301 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -1.609 -1.314 9.284 1.00 0.00 H new ATOM 218 N GLN A 542 -3.022 2.734 10.621 1.00 0.00 N ATOM 219 CA GLN A 542 -3.565 3.975 11.153 1.00 0.00 C ATOM 220 C GLN A 542 -2.597 5.131 10.921 1.00 0.00 C ATOM 221 O GLN A 542 -2.069 5.715 11.868 1.00 0.00 O ATOM 222 CB GLN A 542 -3.860 3.828 12.648 1.00 0.00 C ATOM 223 CG GLN A 542 -2.620 3.578 13.491 1.00 0.00 C ATOM 224 CD GLN A 542 -2.430 4.623 14.573 1.00 0.00 C ATOM 225 OE1 GLN A 542 -3.172 4.661 15.554 1.00 0.00 O ATOM 226 NE2 GLN A 542 -1.430 5.480 14.399 1.00 0.00 N ATOM 0 H GLN A 542 -2.727 2.063 11.331 1.00 0.00 H new ATOM 0 HA GLN A 542 -4.496 4.193 10.629 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -4.354 4.732 13.003 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -4.560 3.005 12.793 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -2.691 2.593 13.951 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -1.742 3.566 12.845 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -0.839 5.413 13.571 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.253 6.205 15.094 1.00 0.00 H new ATOM 235 N GLY A 543 -2.364 5.456 9.652 1.00 0.00 N ATOM 236 CA GLY A 543 -1.456 6.537 9.318 1.00 0.00 C ATOM 237 C GLY A 543 -2.028 7.477 8.275 1.00 0.00 C ATOM 238 O GLY A 543 -2.540 8.546 8.609 1.00 0.00 O ATOM 0 H GLY A 543 -2.788 4.990 8.850 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -1.221 7.101 10.221 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -0.519 6.119 8.950 1.00 0.00 H new ATOM 242 N CYS A 544 -1.938 7.082 7.008 1.00 0.00 N ATOM 243 CA CYS A 544 -2.448 7.903 5.917 1.00 0.00 C ATOM 244 C CYS A 544 -3.539 7.168 5.142 1.00 0.00 C ATOM 245 O CYS A 544 -3.980 6.090 5.540 1.00 0.00 O ATOM 246 CB CYS A 544 -1.305 8.304 4.977 1.00 0.00 C ATOM 247 SG CYS A 544 -0.736 6.986 3.876 1.00 0.00 S ATOM 0 H CYS A 544 -1.518 6.201 6.713 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.886 8.804 6.345 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.630 9.150 4.371 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -0.462 8.647 5.577 1.00 0.00 H new ATOM 252 N GLY A 545 -3.969 7.761 4.033 1.00 0.00 N ATOM 253 CA GLY A 545 -5.003 7.151 3.218 1.00 0.00 C ATOM 254 C GLY A 545 -4.770 7.365 1.735 1.00 0.00 C ATOM 255 O GLY A 545 -5.714 7.593 0.978 1.00 0.00 O ATOM 0 H GLY A 545 -3.620 8.654 3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.043 6.082 3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -5.972 7.566 3.495 1.00 0.00 H new ATOM 259 N LYS A 546 -3.510 7.294 1.321 1.00 0.00 N ATOM 260 CA LYS A 546 -3.154 7.483 -0.081 1.00 0.00 C ATOM 261 C LYS A 546 -3.679 6.335 -0.936 1.00 0.00 C ATOM 262 O LYS A 546 -4.428 5.483 -0.457 1.00 0.00 O ATOM 263 CB LYS A 546 -1.635 7.597 -0.233 1.00 0.00 C ATOM 264 CG LYS A 546 -0.889 6.320 0.118 1.00 0.00 C ATOM 265 CD LYS A 546 0.540 6.609 0.549 1.00 0.00 C ATOM 266 CE LYS A 546 1.531 6.336 -0.573 1.00 0.00 C ATOM 267 NZ LYS A 546 2.137 7.590 -1.098 1.00 0.00 N ATOM 0 H LYS A 546 -2.718 7.107 1.936 1.00 0.00 H new ATOM 0 HA LYS A 546 -3.616 8.408 -0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -1.401 7.873 -1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -1.274 8.405 0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.414 5.800 0.919 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.882 5.653 -0.744 1.00 0.00 H new ATOM 0 HD2 LYS A 546 0.622 7.650 0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.791 5.995 1.414 1.00 0.00 H new ATOM 0 HE2 LYS A 546 2.319 5.677 -0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 546 1.026 5.810 -1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 2.806 7.360 -1.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 1.388 8.208 -1.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 2.641 8.079 -0.331 1.00 0.00 H new ATOM 281 N VAL A 547 -3.283 6.318 -2.204 1.00 0.00 N ATOM 282 CA VAL A 547 -3.715 5.274 -3.125 1.00 0.00 C ATOM 283 C VAL A 547 -2.686 5.049 -4.227 1.00 0.00 C ATOM 284 O VAL A 547 -2.163 6.001 -4.807 1.00 0.00 O ATOM 285 CB VAL A 547 -5.071 5.618 -3.770 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.598 4.437 -4.570 1.00 0.00 C ATOM 287 CG2 VAL A 547 -6.074 6.045 -2.709 1.00 0.00 C ATOM 0 H VAL A 547 -2.664 7.015 -2.617 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.820 4.362 -2.538 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.925 6.453 -4.455 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -6.556 4.700 -5.018 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -4.887 4.184 -5.357 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -5.729 3.580 -3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -7.026 6.284 -3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -6.218 5.233 -1.996 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.698 6.924 -2.186 1.00 0.00 H new ATOM 297 N TYR A 548 -2.402 3.783 -4.514 1.00 0.00 N ATOM 298 CA TYR A 548 -1.438 3.429 -5.550 1.00 0.00 C ATOM 299 C TYR A 548 -1.832 2.123 -6.233 1.00 0.00 C ATOM 300 O TYR A 548 -2.394 1.227 -5.605 1.00 0.00 O ATOM 301 CB TYR A 548 -0.024 3.309 -4.965 1.00 0.00 C ATOM 302 CG TYR A 548 0.014 2.982 -3.487 1.00 0.00 C ATOM 303 CD1 TYR A 548 -0.843 2.034 -2.941 1.00 0.00 C ATOM 304 CD2 TYR A 548 0.909 3.621 -2.639 1.00 0.00 C ATOM 305 CE1 TYR A 548 -0.809 1.734 -1.592 1.00 0.00 C ATOM 306 CE2 TYR A 548 0.950 3.326 -1.289 1.00 0.00 C ATOM 307 CZ TYR A 548 0.089 2.382 -0.771 1.00 0.00 C ATOM 308 OH TYR A 548 0.125 2.086 0.572 1.00 0.00 O ATOM 0 H TYR A 548 -2.826 2.984 -4.043 1.00 0.00 H new ATOM 0 HA TYR A 548 -1.440 4.227 -6.293 1.00 0.00 H new ATOM 0 HB2 TYR A 548 0.517 2.536 -5.510 1.00 0.00 H new ATOM 0 HB3 TYR A 548 0.506 4.247 -5.131 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -1.547 1.523 -3.581 1.00 0.00 H new ATOM 0 HD2 TYR A 548 1.585 4.361 -3.041 1.00 0.00 H new ATOM 0 HE1 TYR A 548 -1.483 0.995 -1.183 1.00 0.00 H new ATOM 0 HE2 TYR A 548 1.653 3.832 -0.644 1.00 0.00 H new ATOM 0 HH TYR A 548 -0.144 1.153 0.709 1.00 0.00 H new ATOM 318 N GLY A 549 -1.535 2.023 -7.525 1.00 0.00 N ATOM 319 CA GLY A 549 -1.868 0.824 -8.270 1.00 0.00 C ATOM 320 C GLY A 549 -0.664 -0.065 -8.510 1.00 0.00 C ATOM 321 O GLY A 549 -0.581 -0.746 -9.532 1.00 0.00 O ATOM 0 H GLY A 549 -1.070 2.750 -8.068 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -2.628 0.262 -7.727 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -2.304 1.105 -9.228 1.00 0.00 H new ATOM 325 N LYS A 550 0.270 -0.059 -7.565 1.00 0.00 N ATOM 326 CA LYS A 550 1.476 -0.871 -7.678 1.00 0.00 C ATOM 327 C LYS A 550 1.974 -1.300 -6.302 1.00 0.00 C ATOM 328 O LYS A 550 2.337 -0.465 -5.474 1.00 0.00 O ATOM 329 CB LYS A 550 2.572 -0.096 -8.412 1.00 0.00 C ATOM 330 CG LYS A 550 3.428 -0.965 -9.318 1.00 0.00 C ATOM 331 CD LYS A 550 4.445 -0.137 -10.086 1.00 0.00 C ATOM 332 CE LYS A 550 3.923 0.254 -11.458 1.00 0.00 C ATOM 333 NZ LYS A 550 5.014 0.318 -12.470 1.00 0.00 N ATOM 0 H LYS A 550 0.215 0.499 -6.713 1.00 0.00 H new ATOM 0 HA LYS A 550 1.229 -1.765 -8.250 1.00 0.00 H new ATOM 0 HB2 LYS A 550 2.111 0.692 -9.008 1.00 0.00 H new ATOM 0 HB3 LYS A 550 3.214 0.392 -7.679 1.00 0.00 H new ATOM 0 HG2 LYS A 550 3.945 -1.716 -8.721 1.00 0.00 H new ATOM 0 HG3 LYS A 550 2.789 -1.501 -10.020 1.00 0.00 H new ATOM 0 HD2 LYS A 550 4.687 0.761 -9.518 1.00 0.00 H new ATOM 0 HD3 LYS A 550 5.369 -0.704 -10.195 1.00 0.00 H new ATOM 0 HE2 LYS A 550 3.172 -0.467 -11.780 1.00 0.00 H new ATOM 0 HE3 LYS A 550 3.428 1.223 -11.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 4.617 0.588 -13.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 5.719 1.024 -12.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 5.470 -0.614 -12.549 1.00 0.00 H new ATOM 347 N THR A 551 1.991 -2.608 -6.065 1.00 0.00 N ATOM 348 CA THR A 551 2.446 -3.148 -4.790 1.00 0.00 C ATOM 349 C THR A 551 3.887 -2.737 -4.507 1.00 0.00 C ATOM 350 O THR A 551 4.288 -2.597 -3.351 1.00 0.00 O ATOM 351 CB THR A 551 2.330 -4.673 -4.787 1.00 0.00 C ATOM 352 OG1 THR A 551 2.662 -5.204 -6.057 1.00 0.00 O ATOM 353 CG2 THR A 551 0.944 -5.167 -4.432 1.00 0.00 C ATOM 0 H THR A 551 1.695 -3.313 -6.740 1.00 0.00 H new ATOM 0 HA THR A 551 1.810 -2.740 -4.005 1.00 0.00 H new ATOM 0 HB THR A 551 3.027 -5.014 -4.022 1.00 0.00 H new ATOM 0 HG1 THR A 551 2.583 -6.181 -6.034 1.00 0.00 H new ATOM 0 HG21 THR A 551 0.931 -6.257 -4.448 1.00 0.00 H new ATOM 0 HG22 THR A 551 0.677 -4.816 -3.435 1.00 0.00 H new ATOM 0 HG23 THR A 551 0.225 -4.785 -5.156 1.00 0.00 H new ATOM 361 N SER A 552 4.663 -2.542 -5.569 1.00 0.00 N ATOM 362 CA SER A 552 6.059 -2.144 -5.432 1.00 0.00 C ATOM 363 C SER A 552 6.175 -0.824 -4.678 1.00 0.00 C ATOM 364 O SER A 552 7.139 -0.597 -3.948 1.00 0.00 O ATOM 365 CB SER A 552 6.712 -2.017 -6.810 1.00 0.00 C ATOM 366 OG SER A 552 7.174 -3.273 -7.274 1.00 0.00 O ATOM 0 H SER A 552 4.349 -2.653 -6.533 1.00 0.00 H new ATOM 0 HA SER A 552 6.577 -2.915 -4.862 1.00 0.00 H new ATOM 0 HB2 SER A 552 5.994 -1.606 -7.519 1.00 0.00 H new ATOM 0 HB3 SER A 552 7.545 -1.316 -6.758 1.00 0.00 H new ATOM 0 HG SER A 552 7.585 -3.164 -8.157 1.00 0.00 H new ATOM 372 N HIS A 553 5.183 0.043 -4.857 1.00 0.00 N ATOM 373 CA HIS A 553 5.173 1.340 -4.191 1.00 0.00 C ATOM 374 C HIS A 553 4.792 1.191 -2.723 1.00 0.00 C ATOM 375 O HIS A 553 5.262 1.943 -1.869 1.00 0.00 O ATOM 376 CB HIS A 553 4.201 2.292 -4.893 1.00 0.00 C ATOM 377 CG HIS A 553 4.800 3.624 -5.220 1.00 0.00 C ATOM 378 ND1 HIS A 553 5.101 4.583 -4.279 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.155 4.152 -6.419 1.00 0.00 C ATOM 380 CE1 HIS A 553 5.618 5.640 -4.920 1.00 0.00 C ATOM 381 NE2 HIS A 553 5.673 5.429 -6.221 1.00 0.00 N ATOM 0 H HIS A 553 4.377 -0.129 -5.457 1.00 0.00 H new ATOM 0 HA HIS A 553 6.178 1.758 -4.246 1.00 0.00 H new ATOM 0 HB2 HIS A 553 3.849 1.825 -5.813 1.00 0.00 H new ATOM 0 HB3 HIS A 553 3.328 2.441 -4.257 1.00 0.00 H new ATOM 0 HD2 HIS A 553 5.052 3.660 -7.375 1.00 0.00 H new ATOM 0 HE1 HIS A 553 5.947 6.547 -4.435 1.00 0.00 H new ATOM 0 HE2 HIS A 553 6.023 6.069 -6.934 1.00 0.00 H new ATOM 389 N LEU A 554 3.940 0.211 -2.435 1.00 0.00 N ATOM 390 CA LEU A 554 3.500 -0.040 -1.068 1.00 0.00 C ATOM 391 C LEU A 554 4.697 -0.293 -0.157 1.00 0.00 C ATOM 392 O LEU A 554 4.762 0.221 0.959 1.00 0.00 O ATOM 393 CB LEU A 554 2.549 -1.237 -1.026 1.00 0.00 C ATOM 394 CG LEU A 554 1.645 -1.303 0.207 1.00 0.00 C ATOM 395 CD1 LEU A 554 0.265 -1.821 -0.169 1.00 0.00 C ATOM 396 CD2 LEU A 554 2.272 -2.182 1.279 1.00 0.00 C ATOM 0 H LEU A 554 3.542 -0.421 -3.130 1.00 0.00 H new ATOM 0 HA LEU A 554 2.971 0.844 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 554 1.921 -1.215 -1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 554 3.139 -2.152 -1.075 1.00 0.00 H new ATOM 0 HG LEU A 554 1.535 -0.295 0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -0.363 -1.861 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 554 -0.187 -1.153 -0.903 1.00 0.00 H new ATOM 0 HD13 LEU A 554 0.355 -2.820 -0.595 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.616 -2.218 2.149 1.00 0.00 H new ATOM 0 HD22 LEU A 554 2.412 -3.190 0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 554 3.238 -1.769 1.569 1.00 0.00 H new ATOM 408 N ARG A 555 5.642 -1.088 -0.646 1.00 0.00 N ATOM 409 CA ARG A 555 6.840 -1.413 0.114 1.00 0.00 C ATOM 410 C ARG A 555 7.623 -0.155 0.471 1.00 0.00 C ATOM 411 O ARG A 555 7.970 0.064 1.632 1.00 0.00 O ATOM 412 CB ARG A 555 7.726 -2.366 -0.687 1.00 0.00 C ATOM 413 CG ARG A 555 8.039 -3.653 0.049 1.00 0.00 C ATOM 414 CD ARG A 555 9.055 -4.496 -0.705 1.00 0.00 C ATOM 415 NE ARG A 555 8.487 -5.086 -1.916 1.00 0.00 N ATOM 416 CZ ARG A 555 7.764 -6.204 -1.928 1.00 0.00 C ATOM 417 NH1 ARG A 555 7.512 -6.854 -0.799 1.00 0.00 N ATOM 418 NH2 ARG A 555 7.289 -6.672 -3.074 1.00 0.00 N ATOM 0 H ARG A 555 5.600 -1.520 -1.569 1.00 0.00 H new ATOM 0 HA ARG A 555 6.532 -1.898 1.040 1.00 0.00 H new ATOM 0 HB2 ARG A 555 7.232 -2.605 -1.629 1.00 0.00 H new ATOM 0 HB3 ARG A 555 8.660 -1.861 -0.935 1.00 0.00 H new ATOM 0 HG2 ARG A 555 8.424 -3.421 1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 555 7.122 -4.225 0.188 1.00 0.00 H new ATOM 0 HD2 ARG A 555 9.913 -3.878 -0.971 1.00 0.00 H new ATOM 0 HD3 ARG A 555 9.423 -5.289 -0.054 1.00 0.00 H new ATOM 0 HE ARG A 555 8.654 -4.613 -2.804 1.00 0.00 H new ATOM 0 HH11 ARG A 555 7.873 -6.498 0.086 1.00 0.00 H new ATOM 0 HH12 ARG A 555 6.957 -7.710 -0.816 1.00 0.00 H new ATOM 0 HH21 ARG A 555 7.478 -6.176 -3.945 1.00 0.00 H new ATOM 0 HH22 ARG A 555 6.735 -7.528 -3.085 1.00 0.00 H new ATOM 432 N ALA A 556 7.904 0.667 -0.535 1.00 0.00 N ATOM 433 CA ALA A 556 8.652 1.899 -0.323 1.00 0.00 C ATOM 434 C ALA A 556 7.950 2.800 0.686 1.00 0.00 C ATOM 435 O ALA A 556 8.597 3.511 1.455 1.00 0.00 O ATOM 436 CB ALA A 556 8.850 2.630 -1.642 1.00 0.00 C ATOM 0 H ALA A 556 7.625 0.502 -1.502 1.00 0.00 H new ATOM 0 HA ALA A 556 9.629 1.637 0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.410 3.549 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 556 9.403 1.993 -2.332 1.00 0.00 H new ATOM 0 HB3 ALA A 556 7.879 2.873 -2.072 1.00 0.00 H new ATOM 442 N HIS A 557 6.623 2.766 0.677 1.00 0.00 N ATOM 443 CA HIS A 557 5.833 3.577 1.589 1.00 0.00 C ATOM 444 C HIS A 557 5.778 2.940 2.976 1.00 0.00 C ATOM 445 O HIS A 557 5.816 3.635 3.991 1.00 0.00 O ATOM 446 CB HIS A 557 4.416 3.768 1.038 1.00 0.00 C ATOM 447 CG HIS A 557 3.471 4.397 2.016 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.813 5.432 2.856 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.174 4.106 2.288 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.739 5.730 3.599 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.718 4.953 3.293 1.00 0.00 N ATOM 0 H HIS A 557 6.072 2.184 0.046 1.00 0.00 H new ATOM 0 HA HIS A 557 6.312 4.552 1.679 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.464 4.387 0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.020 2.799 0.735 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.723 5.891 2.904 1.00 0.00 H new ATOM 0 HD2 HIS A 557 1.589 3.339 1.802 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.713 6.505 4.350 1.00 0.00 H new ATOM 459 N LEU A 558 5.683 1.614 3.011 1.00 0.00 N ATOM 460 CA LEU A 558 5.618 0.887 4.273 1.00 0.00 C ATOM 461 C LEU A 558 6.860 1.148 5.120 1.00 0.00 C ATOM 462 O LEU A 558 6.765 1.367 6.327 1.00 0.00 O ATOM 463 CB LEU A 558 5.469 -0.614 4.015 1.00 0.00 C ATOM 464 CG LEU A 558 4.603 -1.363 5.030 1.00 0.00 C ATOM 465 CD1 LEU A 558 3.181 -1.513 4.511 1.00 0.00 C ATOM 466 CD2 LEU A 558 5.204 -2.725 5.343 1.00 0.00 C ATOM 0 H LEU A 558 5.649 1.022 2.181 1.00 0.00 H new ATOM 0 HA LEU A 558 4.746 1.243 4.822 1.00 0.00 H new ATOM 0 HB2 LEU A 558 5.043 -0.756 3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 558 6.461 -1.065 4.004 1.00 0.00 H new ATOM 0 HG LEU A 558 4.573 -0.781 5.951 1.00 0.00 H new ATOM 0 HD11 LEU A 558 2.580 -2.048 5.246 1.00 0.00 H new ATOM 0 HD12 LEU A 558 2.751 -0.526 4.339 1.00 0.00 H new ATOM 0 HD13 LEU A 558 3.192 -2.072 3.575 1.00 0.00 H new ATOM 0 HD21 LEU A 558 4.574 -3.243 6.067 1.00 0.00 H new ATOM 0 HD22 LEU A 558 5.266 -3.314 4.428 1.00 0.00 H new ATOM 0 HD23 LEU A 558 6.203 -2.595 5.759 1.00 0.00 H new ATOM 478 N ARG A 559 8.024 1.122 4.479 1.00 0.00 N ATOM 479 CA ARG A 559 9.284 1.356 5.175 1.00 0.00 C ATOM 480 C ARG A 559 9.295 2.730 5.837 1.00 0.00 C ATOM 481 O ARG A 559 9.940 2.929 6.866 1.00 0.00 O ATOM 482 CB ARG A 559 10.460 1.234 4.203 1.00 0.00 C ATOM 483 CG ARG A 559 10.399 2.218 3.047 1.00 0.00 C ATOM 484 CD ARG A 559 11.786 2.706 2.657 1.00 0.00 C ATOM 485 NE ARG A 559 11.736 3.965 1.918 1.00 0.00 N ATOM 486 CZ ARG A 559 12.779 4.779 1.769 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.953 4.469 2.303 1.00 0.00 N ATOM 488 NH2 ARG A 559 12.647 5.906 1.082 1.00 0.00 N ATOM 0 H ARG A 559 8.121 0.941 3.480 1.00 0.00 H new ATOM 0 HA ARG A 559 9.385 0.599 5.952 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.390 1.387 4.750 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.487 0.220 3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 559 9.924 1.743 2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.777 3.069 3.325 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.390 2.837 3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.279 1.948 2.049 1.00 0.00 H new ATOM 0 HE ARG A 559 10.850 4.236 1.491 1.00 0.00 H new ATOM 0 HH11 ARG A 559 14.060 3.603 2.831 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.748 5.097 2.185 1.00 0.00 H new ATOM 0 HH21 ARG A 559 11.747 6.149 0.668 1.00 0.00 H new ATOM 0 HH22 ARG A 559 13.446 6.530 0.968 1.00 0.00 H new ATOM 502 N TRP A 560 8.575 3.676 5.241 1.00 0.00 N ATOM 503 CA TRP A 560 8.502 5.031 5.773 1.00 0.00 C ATOM 504 C TRP A 560 7.722 5.059 7.084 1.00 0.00 C ATOM 505 O TRP A 560 8.075 5.787 8.012 1.00 0.00 O ATOM 506 CB TRP A 560 7.846 5.967 4.756 1.00 0.00 C ATOM 507 CG TRP A 560 8.503 7.310 4.674 1.00 0.00 C ATOM 508 CD1 TRP A 560 8.842 8.122 5.719 1.00 0.00 C ATOM 509 CD2 TRP A 560 8.901 8.000 3.484 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.426 9.274 5.251 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.474 9.223 3.882 1.00 0.00 C ATOM 512 CE3 TRP A 560 8.829 7.702 2.120 1.00 0.00 C ATOM 513 CZ2 TRP A 560 9.971 10.146 2.965 1.00 0.00 C ATOM 514 CZ3 TRP A 560 9.323 8.620 1.211 1.00 0.00 C ATOM 515 CH2 TRP A 560 9.888 9.828 1.637 1.00 0.00 C ATOM 0 H TRP A 560 8.034 3.528 4.389 1.00 0.00 H new ATOM 0 HA TRP A 560 9.518 5.373 5.968 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.871 5.498 3.772 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.797 6.100 5.019 1.00 0.00 H new ATOM 0 HD1 TRP A 560 8.675 7.892 6.761 1.00 0.00 H new ATOM 0 HE1 TRP A 560 9.768 10.042 5.828 1.00 0.00 H new ATOM 0 HE3 TRP A 560 8.396 6.772 1.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 10.406 11.079 3.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 9.272 8.401 0.155 1.00 0.00 H new ATOM 0 HH2 TRP A 560 10.266 10.523 0.902 1.00 0.00 H new ATOM 526 N HIS A 561 6.661 4.262 7.153 1.00 0.00 N ATOM 527 CA HIS A 561 5.831 4.196 8.350 1.00 0.00 C ATOM 528 C HIS A 561 6.612 3.612 9.522 1.00 0.00 C ATOM 529 O HIS A 561 6.545 4.122 10.641 1.00 0.00 O ATOM 530 CB HIS A 561 4.582 3.353 8.082 1.00 0.00 C ATOM 531 CG HIS A 561 3.436 4.143 7.531 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.814 5.168 8.208 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.798 4.041 6.338 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.839 5.647 7.424 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.787 4.998 6.277 1.00 0.00 N ATOM 0 H HIS A 561 6.356 3.653 6.394 1.00 0.00 H new ATOM 0 HA HIS A 561 5.528 5.210 8.610 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.834 2.557 7.382 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.270 2.874 9.010 1.00 0.00 H new ATOM 0 HD1 HIS A 561 3.053 5.503 9.141 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.036 3.331 5.560 1.00 0.00 H new ATOM 0 HE1 HIS A 561 1.181 6.459 7.696 1.00 0.00 H new ATOM 543 N THR A 562 7.351 2.539 9.259 1.00 0.00 N ATOM 544 CA THR A 562 8.145 1.886 10.293 1.00 0.00 C ATOM 545 C THR A 562 9.319 2.765 10.714 1.00 0.00 C ATOM 546 O THR A 562 10.311 2.879 9.994 1.00 0.00 O ATOM 547 CB THR A 562 8.658 0.534 9.795 1.00 0.00 C ATOM 548 OG1 THR A 562 9.283 0.670 8.531 1.00 0.00 O ATOM 549 CG2 THR A 562 7.567 -0.506 9.659 1.00 0.00 C ATOM 0 H THR A 562 7.416 2.104 8.339 1.00 0.00 H new ATOM 0 HA THR A 562 7.505 1.726 11.160 1.00 0.00 H new ATOM 0 HB THR A 562 9.367 0.197 10.551 1.00 0.00 H new ATOM 0 HG1 THR A 562 9.748 1.532 8.487 1.00 0.00 H new ATOM 0 HG21 THR A 562 7.998 -1.441 9.302 1.00 0.00 H new ATOM 0 HG22 THR A 562 7.098 -0.670 10.629 1.00 0.00 H new ATOM 0 HG23 THR A 562 6.818 -0.157 8.948 1.00 0.00 H new ATOM 557 N GLY A 563 9.199 3.383 11.884 1.00 0.00 N ATOM 558 CA GLY A 563 10.258 4.243 12.381 1.00 0.00 C ATOM 559 C GLY A 563 9.869 5.709 12.366 1.00 0.00 C ATOM 560 O GLY A 563 10.291 6.461 11.487 1.00 0.00 O ATOM 0 H GLY A 563 8.388 3.304 12.497 1.00 0.00 H new ATOM 0 HA2 GLY A 563 10.514 3.948 13.399 1.00 0.00 H new ATOM 0 HA3 GLY A 563 11.152 4.101 11.774 1.00 0.00 H new ATOM 564 N GLU A 564 9.063 6.115 13.341 1.00 0.00 N ATOM 565 CA GLU A 564 8.618 7.501 13.438 1.00 0.00 C ATOM 566 C GLU A 564 9.231 8.186 14.655 1.00 0.00 C ATOM 567 O GLU A 564 9.829 9.256 14.541 1.00 0.00 O ATOM 568 CB GLU A 564 7.091 7.563 13.518 1.00 0.00 C ATOM 569 CG GLU A 564 6.398 7.192 12.217 1.00 0.00 C ATOM 570 CD GLU A 564 4.897 7.398 12.277 1.00 0.00 C ATOM 571 OE1 GLU A 564 4.465 8.514 12.635 1.00 0.00 O ATOM 572 OE2 GLU A 564 4.154 6.444 11.965 1.00 0.00 O ATOM 0 H GLU A 564 8.704 5.505 14.075 1.00 0.00 H new ATOM 0 HA GLU A 564 8.950 8.027 12.543 1.00 0.00 H new ATOM 0 HB2 GLU A 564 6.749 6.892 14.306 1.00 0.00 H new ATOM 0 HB3 GLU A 564 6.791 8.571 13.805 1.00 0.00 H new ATOM 0 HG2 GLU A 564 6.811 7.791 11.406 1.00 0.00 H new ATOM 0 HG3 GLU A 564 6.609 6.149 11.982 1.00 0.00 H new ATOM 579 N ARG A 565 9.077 7.562 15.818 1.00 0.00 N ATOM 580 CA ARG A 565 9.615 8.112 17.057 1.00 0.00 C ATOM 581 C ARG A 565 9.949 6.999 18.045 1.00 0.00 C ATOM 582 O ARG A 565 10.640 7.284 19.045 1.00 0.00 O ATOM 583 CB ARG A 565 8.616 9.086 17.684 1.00 0.00 C ATOM 584 CG ARG A 565 8.845 10.535 17.283 1.00 0.00 C ATOM 585 CD ARG A 565 9.355 11.365 18.451 1.00 0.00 C ATOM 586 NE ARG A 565 10.302 12.391 18.021 1.00 0.00 N ATOM 587 CZ ARG A 565 10.623 13.456 18.752 1.00 0.00 C ATOM 588 NH1 ARG A 565 10.075 13.639 19.948 1.00 0.00 N ATOM 589 NH2 ARG A 565 11.494 14.341 18.287 1.00 0.00 N ATOM 590 OXT ARG A 565 9.514 5.851 17.812 1.00 0.00 O ATOM 0 H ARG A 565 8.584 6.676 15.929 1.00 0.00 H new ATOM 0 HA ARG A 565 10.533 8.649 16.819 1.00 0.00 H new ATOM 0 HB2 ARG A 565 7.606 8.793 17.396 1.00 0.00 H new ATOM 0 HB3 ARG A 565 8.674 9.005 18.769 1.00 0.00 H new ATOM 0 HG2 ARG A 565 9.564 10.577 16.465 1.00 0.00 H new ATOM 0 HG3 ARG A 565 7.913 10.962 16.912 1.00 0.00 H new ATOM 0 HD2 ARG A 565 8.512 11.838 18.955 1.00 0.00 H new ATOM 0 HD3 ARG A 565 9.835 10.711 19.179 1.00 0.00 H new ATOM 0 HE ARG A 565 10.743 12.285 17.107 1.00 0.00 H new ATOM 0 HH11 ARG A 565 9.404 12.961 20.311 1.00 0.00 H new ATOM 0 HH12 ARG A 565 10.325 14.457 20.504 1.00 0.00 H new ATOM 0 HH21 ARG A 565 11.918 14.206 17.369 1.00 0.00 H new ATOM 0 HH22 ARG A 565 11.740 15.157 18.847 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 0.428 5.242 4.814 1.00 0.00 ZN