USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=8 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 Set 1.1: A 537 HIS : no HE2:sc= -1.83 K(o=-1.1,f=-3.4) USER MOD Set 1.2: A 551 THR OG1 : rot -36:sc= 0.773 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -112:sc= 0.0697 (180deg=0) USER MOD Single : A 533 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 157:sc= -0.122 (180deg=-0.671) USER MOD Single : A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 536 GLN : amide:sc= -1.07 K(o=-1.1,f=-0.074) USER MOD Single : A 540 HIS : no HD1:sc=-0.000792 X(o=-0.00079,f=-0.034) USER MOD Single : A 542 GLN : amide:sc= -0.145 X(o=-0.15,f=0) USER MOD Single : A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 548 TYR OH : rot 180:sc= 0 USER MOD Single : A 550 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.377) USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= -0.13 X(o=-0.13,f=-0.35) USER MOD Single : A 562 THR OG1 : rot 180:sc= 0.0482 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.834 -12.071 4.029 1.00 0.00 N ATOM 2 CA MET A 1 -12.790 -11.196 3.301 1.00 0.00 C ATOM 3 C MET A 1 -12.626 -11.334 1.791 1.00 0.00 C ATOM 4 O MET A 1 -11.570 -11.741 1.306 1.00 0.00 O ATOM 5 CB MET A 1 -12.546 -9.747 3.728 1.00 0.00 C ATOM 6 CG MET A 1 -13.310 -9.345 4.979 1.00 0.00 C ATOM 7 SD MET A 1 -12.317 -9.492 6.477 1.00 0.00 S ATOM 8 CE MET A 1 -13.563 -9.227 7.736 1.00 0.00 C ATOM 0 H1 MET A 1 -12.357 -12.828 4.514 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.164 -12.491 3.353 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.312 -11.507 4.730 1.00 0.00 H new ATOM 0 HA MET A 1 -13.808 -11.496 3.549 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.480 -9.603 3.901 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.829 -9.084 2.911 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.654 -8.316 4.875 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.198 -9.970 5.074 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.103 -9.288 8.722 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.010 -8.242 7.604 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.336 -9.990 7.649 1.00 0.00 H new ATOM 20 N ASP A 530 -13.678 -10.994 1.054 1.00 0.00 N ATOM 21 CA ASP A 530 -13.653 -11.080 -0.401 1.00 0.00 C ATOM 22 C ASP A 530 -13.204 -9.755 -1.018 1.00 0.00 C ATOM 23 O ASP A 530 -13.963 -8.787 -1.041 1.00 0.00 O ATOM 24 CB ASP A 530 -15.037 -11.457 -0.931 1.00 0.00 C ATOM 25 CG ASP A 530 -16.113 -10.490 -0.476 1.00 0.00 C ATOM 26 OD1 ASP A 530 -16.626 -10.661 0.650 1.00 0.00 O ATOM 27 OD2 ASP A 530 -16.442 -9.562 -1.245 1.00 0.00 O ATOM 0 H ASP A 530 -14.559 -10.656 1.441 1.00 0.00 H new ATOM 0 HA ASP A 530 -12.938 -11.853 -0.683 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -15.012 -11.482 -2.020 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -15.290 -12.463 -0.595 1.00 0.00 H new ATOM 32 N PRO A 531 -11.959 -9.690 -1.528 1.00 0.00 N ATOM 33 CA PRO A 531 -11.424 -8.471 -2.143 1.00 0.00 C ATOM 34 C PRO A 531 -12.121 -8.130 -3.455 1.00 0.00 C ATOM 35 O PRO A 531 -12.327 -6.958 -3.773 1.00 0.00 O ATOM 36 CB PRO A 531 -9.952 -8.811 -2.392 1.00 0.00 C ATOM 37 CG PRO A 531 -9.915 -10.296 -2.482 1.00 0.00 C ATOM 38 CD PRO A 531 -10.980 -10.794 -1.546 1.00 0.00 C ATOM 0 HA PRO A 531 -11.571 -7.598 -1.507 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -9.589 -8.350 -3.311 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -9.320 -8.448 -1.582 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -10.105 -10.630 -3.502 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -8.935 -10.680 -2.198 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -11.427 -11.722 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -10.580 -10.994 -0.552 1.00 0.00 H new ATOM 46 N GLY A 532 -12.483 -9.159 -4.213 1.00 0.00 N ATOM 47 CA GLY A 532 -13.153 -8.946 -5.482 1.00 0.00 C ATOM 48 C GLY A 532 -12.198 -8.522 -6.580 1.00 0.00 C ATOM 49 O GLY A 532 -11.474 -9.348 -7.135 1.00 0.00 O ATOM 0 H GLY A 532 -12.324 -10.137 -3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -13.659 -9.864 -5.780 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -13.922 -8.183 -5.359 1.00 0.00 H new ATOM 53 N LYS A 533 -12.195 -7.230 -6.892 1.00 0.00 N ATOM 54 CA LYS A 533 -11.322 -6.696 -7.931 1.00 0.00 C ATOM 55 C LYS A 533 -10.185 -5.883 -7.321 1.00 0.00 C ATOM 56 O LYS A 533 -10.292 -5.393 -6.196 1.00 0.00 O ATOM 57 CB LYS A 533 -12.121 -5.826 -8.903 1.00 0.00 C ATOM 58 CG LYS A 533 -13.147 -6.602 -9.713 1.00 0.00 C ATOM 59 CD LYS A 533 -14.076 -5.669 -10.473 1.00 0.00 C ATOM 60 CE LYS A 533 -15.041 -6.443 -11.358 1.00 0.00 C ATOM 61 NZ LYS A 533 -15.375 -5.696 -12.601 1.00 0.00 N ATOM 0 H LYS A 533 -12.787 -6.533 -6.440 1.00 0.00 H new ATOM 0 HA LYS A 533 -10.893 -7.537 -8.476 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -12.631 -5.043 -8.342 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -11.431 -5.331 -9.586 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -12.636 -7.260 -10.416 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -13.732 -7.238 -9.048 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -14.638 -5.059 -9.766 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -13.487 -4.986 -11.085 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -14.601 -7.405 -11.620 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -15.956 -6.651 -10.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -16.035 -6.257 -13.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -15.818 -4.789 -12.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -14.506 -5.519 -13.144 1.00 0.00 H new ATOM 75 N LYS A 534 -9.096 -5.742 -8.070 1.00 0.00 N ATOM 76 CA LYS A 534 -7.939 -4.987 -7.603 1.00 0.00 C ATOM 77 C LYS A 534 -7.156 -4.412 -8.778 1.00 0.00 C ATOM 78 O LYS A 534 -6.991 -5.066 -9.808 1.00 0.00 O ATOM 79 CB LYS A 534 -7.029 -5.879 -6.756 1.00 0.00 C ATOM 80 CG LYS A 534 -6.124 -5.103 -5.813 1.00 0.00 C ATOM 81 CD LYS A 534 -5.495 -6.013 -4.771 1.00 0.00 C ATOM 82 CE LYS A 534 -4.916 -5.217 -3.612 1.00 0.00 C ATOM 83 NZ LYS A 534 -5.957 -4.414 -2.912 1.00 0.00 N ATOM 0 H LYS A 534 -8.991 -6.141 -9.003 1.00 0.00 H new ATOM 0 HA LYS A 534 -8.299 -4.161 -6.989 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -7.645 -6.564 -6.173 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -6.413 -6.488 -7.418 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -5.340 -4.607 -6.385 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -6.699 -4.322 -5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -6.244 -6.711 -4.396 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -4.708 -6.608 -5.234 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -4.446 -5.899 -2.903 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -4.134 -4.554 -3.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -5.643 -4.208 -1.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -6.109 -3.522 -3.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -6.847 -4.951 -2.880 1.00 0.00 H new ATOM 97 N LYS A 535 -6.675 -3.183 -8.617 1.00 0.00 N ATOM 98 CA LYS A 535 -5.909 -2.519 -9.666 1.00 0.00 C ATOM 99 C LYS A 535 -4.825 -1.628 -9.068 1.00 0.00 C ATOM 100 O LYS A 535 -5.056 -0.929 -8.081 1.00 0.00 O ATOM 101 CB LYS A 535 -6.837 -1.688 -10.554 1.00 0.00 C ATOM 102 CG LYS A 535 -7.786 -0.793 -9.772 1.00 0.00 C ATOM 103 CD LYS A 535 -9.173 -0.771 -10.395 1.00 0.00 C ATOM 104 CE LYS A 535 -10.049 0.302 -9.769 1.00 0.00 C ATOM 105 NZ LYS A 535 -10.930 -0.251 -8.704 1.00 0.00 N ATOM 0 H LYS A 535 -6.802 -2.627 -7.771 1.00 0.00 H new ATOM 0 HA LYS A 535 -5.428 -3.287 -10.272 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.233 -1.070 -11.219 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -7.420 -2.359 -11.184 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.854 -1.145 -8.743 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.386 0.220 -9.737 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -9.088 -0.593 -11.467 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -9.645 -1.746 -10.270 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -9.419 1.085 -9.348 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -10.662 0.767 -10.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -11.511 0.513 -8.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -11.550 -0.981 -9.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -10.346 -0.672 -7.954 1.00 0.00 H new ATOM 119 N GLN A 536 -3.643 -1.657 -9.674 1.00 0.00 N ATOM 120 CA GLN A 536 -2.522 -0.851 -9.204 1.00 0.00 C ATOM 121 C GLN A 536 -2.154 -1.214 -7.769 1.00 0.00 C ATOM 122 O GLN A 536 -2.758 -2.103 -7.168 1.00 0.00 O ATOM 123 CB GLN A 536 -2.865 0.637 -9.293 1.00 0.00 C ATOM 124 CG GLN A 536 -3.450 1.047 -10.635 1.00 0.00 C ATOM 125 CD GLN A 536 -4.095 2.418 -10.595 1.00 0.00 C ATOM 126 OE1 GLN A 536 -3.763 3.296 -11.391 1.00 0.00 O ATOM 127 NE2 GLN A 536 -5.023 2.609 -9.665 1.00 0.00 N ATOM 0 H GLN A 536 -3.436 -2.230 -10.492 1.00 0.00 H new ATOM 0 HA GLN A 536 -1.664 -1.059 -9.844 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -3.576 0.885 -8.505 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -1.964 1.221 -9.105 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -2.662 1.042 -11.388 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -4.191 0.310 -10.945 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -5.267 1.853 -9.025 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -5.492 3.512 -9.590 1.00 0.00 H new ATOM 136 N HIS A 537 -1.159 -0.520 -7.225 1.00 0.00 N ATOM 137 CA HIS A 537 -0.710 -0.769 -5.860 1.00 0.00 C ATOM 138 C HIS A 537 -1.535 0.036 -4.861 1.00 0.00 C ATOM 139 O HIS A 537 -1.571 1.265 -4.919 1.00 0.00 O ATOM 140 CB HIS A 537 0.772 -0.416 -5.716 1.00 0.00 C ATOM 141 CG HIS A 537 1.669 -1.222 -6.602 1.00 0.00 C ATOM 142 ND1 HIS A 537 1.214 -2.117 -7.546 1.00 0.00 N ATOM 143 CD2 HIS A 537 3.024 -1.256 -6.677 1.00 0.00 C ATOM 144 CE1 HIS A 537 2.282 -2.655 -8.150 1.00 0.00 C ATOM 145 NE2 HIS A 537 3.404 -2.165 -7.660 1.00 0.00 N ATOM 0 H HIS A 537 -0.649 0.219 -7.709 1.00 0.00 H new ATOM 0 HA HIS A 537 -0.847 -1.829 -5.647 1.00 0.00 H new ATOM 0 HB2 HIS A 537 0.908 0.642 -5.941 1.00 0.00 H new ATOM 0 HB3 HIS A 537 1.073 -0.563 -4.679 1.00 0.00 H new ATOM 0 HD1 HIS A 537 0.238 -2.332 -7.749 1.00 0.00 H new ATOM 0 HD2 HIS A 537 3.699 -0.671 -6.071 1.00 0.00 H new ATOM 0 HE1 HIS A 537 2.231 -3.394 -8.936 1.00 0.00 H new ATOM 153 N ILE A 538 -2.195 -0.666 -3.946 1.00 0.00 N ATOM 154 CA ILE A 538 -3.019 -0.017 -2.934 1.00 0.00 C ATOM 155 C ILE A 538 -2.574 -0.410 -1.529 1.00 0.00 C ATOM 156 O ILE A 538 -2.240 -1.567 -1.274 1.00 0.00 O ATOM 157 CB ILE A 538 -4.507 -0.374 -3.107 1.00 0.00 C ATOM 158 CG1 ILE A 538 -4.933 -0.189 -4.564 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.367 0.477 -2.184 1.00 0.00 C ATOM 160 CD1 ILE A 538 -4.866 1.247 -5.036 1.00 0.00 C ATOM 0 H ILE A 538 -2.175 -1.684 -3.885 1.00 0.00 H new ATOM 0 HA ILE A 538 -2.894 1.058 -3.066 1.00 0.00 H new ATOM 0 HB ILE A 538 -4.648 -1.421 -2.838 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -4.296 -0.802 -5.201 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -5.952 -0.556 -4.685 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.416 0.213 -2.318 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.077 0.298 -1.149 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.225 1.531 -2.423 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -5.182 1.303 -6.078 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -5.525 1.862 -4.424 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -3.843 1.612 -4.947 1.00 0.00 H new ATOM 172 N CYS A 539 -2.571 0.561 -0.621 1.00 0.00 N ATOM 173 CA CYS A 539 -2.166 0.315 0.758 1.00 0.00 C ATOM 174 C CYS A 539 -3.141 -0.634 1.448 1.00 0.00 C ATOM 175 O CYS A 539 -4.137 -0.203 2.029 1.00 0.00 O ATOM 176 CB CYS A 539 -2.084 1.635 1.530 1.00 0.00 C ATOM 177 SG CYS A 539 -0.437 2.012 2.173 1.00 0.00 S ATOM 0 H CYS A 539 -2.844 1.524 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.181 -0.151 0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.401 2.447 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.788 1.602 2.361 1.00 0.00 H new ATOM 182 N HIS A 540 -2.846 -1.928 1.380 1.00 0.00 N ATOM 183 CA HIS A 540 -3.696 -2.939 1.999 1.00 0.00 C ATOM 184 C HIS A 540 -3.818 -2.704 3.502 1.00 0.00 C ATOM 185 O HIS A 540 -4.831 -3.042 4.113 1.00 0.00 O ATOM 186 CB HIS A 540 -3.136 -4.338 1.734 1.00 0.00 C ATOM 187 CG HIS A 540 -4.032 -5.440 2.207 1.00 0.00 C ATOM 188 ND1 HIS A 540 -5.406 -5.402 2.123 1.00 0.00 N ATOM 189 CD2 HIS A 540 -3.725 -6.633 2.778 1.00 0.00 C ATOM 190 CE1 HIS A 540 -5.881 -6.545 2.634 1.00 0.00 C ATOM 191 NE2 HIS A 540 -4.901 -7.327 3.045 1.00 0.00 N ATOM 0 H HIS A 540 -2.025 -2.301 0.903 1.00 0.00 H new ATOM 0 HA HIS A 540 -4.689 -2.862 1.556 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -2.963 -4.455 0.664 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -2.167 -4.432 2.225 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -2.727 -6.987 2.991 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -6.930 -6.794 2.701 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -4.988 -8.250 3.471 1.00 0.00 H new ATOM 199 N ILE A 541 -2.778 -2.122 4.091 1.00 0.00 N ATOM 200 CA ILE A 541 -2.768 -1.841 5.522 1.00 0.00 C ATOM 201 C ILE A 541 -3.917 -0.915 5.907 1.00 0.00 C ATOM 202 O ILE A 541 -4.079 0.162 5.332 1.00 0.00 O ATOM 203 CB ILE A 541 -1.437 -1.200 5.960 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.252 -2.013 5.432 1.00 0.00 C ATOM 205 CG2 ILE A 541 -1.377 -1.087 7.476 1.00 0.00 C ATOM 206 CD1 ILE A 541 0.814 -1.167 4.769 1.00 0.00 C ATOM 0 H ILE A 541 -1.931 -1.836 3.599 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.887 -2.796 6.033 1.00 0.00 H new ATOM 0 HB ILE A 541 -1.379 -0.197 5.538 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.196 -2.566 6.258 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -0.617 -2.750 4.716 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -0.431 -0.632 7.770 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -2.202 -0.467 7.828 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -1.455 -2.080 7.918 1.00 0.00 H new ATOM 0 HD11 ILE A 541 1.623 -1.809 4.419 1.00 0.00 H new ATOM 0 HD12 ILE A 541 0.381 -0.634 3.922 1.00 0.00 H new ATOM 0 HD13 ILE A 541 1.207 -0.448 5.488 1.00 0.00 H new ATOM 218 N GLN A 542 -4.712 -1.340 6.884 1.00 0.00 N ATOM 219 CA GLN A 542 -5.846 -0.548 7.347 1.00 0.00 C ATOM 220 C GLN A 542 -5.384 0.805 7.878 1.00 0.00 C ATOM 221 O GLN A 542 -4.865 0.903 8.990 1.00 0.00 O ATOM 222 CB GLN A 542 -6.610 -1.301 8.437 1.00 0.00 C ATOM 223 CG GLN A 542 -7.044 -2.698 8.022 1.00 0.00 C ATOM 224 CD GLN A 542 -8.037 -3.310 8.990 1.00 0.00 C ATOM 225 OE1 GLN A 542 -9.055 -3.869 8.583 1.00 0.00 O ATOM 226 NE2 GLN A 542 -7.744 -3.207 10.282 1.00 0.00 N ATOM 0 H GLN A 542 -4.592 -2.228 7.370 1.00 0.00 H new ATOM 0 HA GLN A 542 -6.509 -0.379 6.498 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -5.982 -1.373 9.325 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -7.491 -0.724 8.716 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -7.489 -2.656 7.028 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.167 -3.341 7.951 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -6.889 -2.735 10.575 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -8.374 -3.600 10.981 1.00 0.00 H new ATOM 235 N GLY A 543 -5.578 1.848 7.077 1.00 0.00 N ATOM 236 CA GLY A 543 -5.177 3.181 7.485 1.00 0.00 C ATOM 237 C GLY A 543 -5.066 4.139 6.315 1.00 0.00 C ATOM 238 O GLY A 543 -5.733 5.173 6.285 1.00 0.00 O ATOM 0 H GLY A 543 -6.006 1.793 6.153 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -5.900 3.571 8.202 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -4.217 3.127 7.998 1.00 0.00 H new ATOM 242 N CYS A 544 -4.220 3.796 5.349 1.00 0.00 N ATOM 243 CA CYS A 544 -4.021 4.633 4.172 1.00 0.00 C ATOM 244 C CYS A 544 -5.163 4.455 3.175 1.00 0.00 C ATOM 245 O CYS A 544 -6.163 3.802 3.470 1.00 0.00 O ATOM 246 CB CYS A 544 -2.689 4.294 3.501 1.00 0.00 C ATOM 247 SG CYS A 544 -1.758 5.736 2.933 1.00 0.00 S ATOM 0 H CYS A 544 -3.661 2.943 5.359 1.00 0.00 H new ATOM 0 HA CYS A 544 -4.005 5.673 4.497 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -2.074 3.732 4.203 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.880 3.640 2.650 1.00 0.00 H new ATOM 252 N GLY A 545 -5.002 5.040 1.992 1.00 0.00 N ATOM 253 CA GLY A 545 -6.021 4.937 0.966 1.00 0.00 C ATOM 254 C GLY A 545 -5.641 5.682 -0.298 1.00 0.00 C ATOM 255 O GLY A 545 -6.493 6.280 -0.955 1.00 0.00 O ATOM 0 H GLY A 545 -4.181 5.585 1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -6.190 3.887 0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.961 5.333 1.350 1.00 0.00 H new ATOM 259 N LYS A 546 -4.356 5.649 -0.636 1.00 0.00 N ATOM 260 CA LYS A 546 -3.860 6.329 -1.826 1.00 0.00 C ATOM 261 C LYS A 546 -3.748 5.361 -3.001 1.00 0.00 C ATOM 262 O LYS A 546 -4.199 4.218 -2.921 1.00 0.00 O ATOM 263 CB LYS A 546 -2.499 6.968 -1.543 1.00 0.00 C ATOM 264 CG LYS A 546 -1.396 5.959 -1.268 1.00 0.00 C ATOM 265 CD LYS A 546 -0.427 6.465 -0.211 1.00 0.00 C ATOM 266 CE LYS A 546 0.541 7.486 -0.785 1.00 0.00 C ATOM 267 NZ LYS A 546 0.121 8.882 -0.482 1.00 0.00 N ATOM 0 H LYS A 546 -3.639 5.158 -0.102 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.572 7.110 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.212 7.583 -2.396 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.592 7.635 -0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.836 5.018 -0.938 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.854 5.751 -2.190 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.985 6.913 0.611 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.131 5.626 0.204 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.537 7.310 -0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.610 7.354 -1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 0.808 9.548 -0.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 -0.818 9.059 -0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 0.080 9.016 0.548 1.00 0.00 H new ATOM 281 N VAL A 547 -3.143 5.826 -4.090 1.00 0.00 N ATOM 282 CA VAL A 547 -2.972 5.001 -5.280 1.00 0.00 C ATOM 283 C VAL A 547 -1.537 5.066 -5.791 1.00 0.00 C ATOM 284 O VAL A 547 -1.031 6.140 -6.118 1.00 0.00 O ATOM 285 CB VAL A 547 -3.926 5.437 -6.408 1.00 0.00 C ATOM 286 CG1 VAL A 547 -3.875 4.448 -7.563 1.00 0.00 C ATOM 287 CG2 VAL A 547 -5.345 5.579 -5.881 1.00 0.00 C ATOM 0 H VAL A 547 -2.763 6.769 -4.172 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.207 3.977 -4.991 1.00 0.00 H new ATOM 0 HB VAL A 547 -3.601 6.409 -6.778 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -4.555 4.773 -8.350 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -2.860 4.401 -7.957 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -4.173 3.461 -7.210 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.005 5.888 -6.692 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -5.683 4.622 -5.482 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.366 6.329 -5.090 1.00 0.00 H new ATOM 297 N TYR A 548 -0.885 3.910 -5.857 1.00 0.00 N ATOM 298 CA TYR A 548 0.493 3.834 -6.328 1.00 0.00 C ATOM 299 C TYR A 548 0.632 2.793 -7.435 1.00 0.00 C ATOM 300 O TYR A 548 -0.158 1.853 -7.519 1.00 0.00 O ATOM 301 CB TYR A 548 1.432 3.495 -5.169 1.00 0.00 C ATOM 302 CG TYR A 548 2.164 4.694 -4.611 1.00 0.00 C ATOM 303 CD1 TYR A 548 1.480 5.856 -4.275 1.00 0.00 C ATOM 304 CD2 TYR A 548 3.540 4.664 -4.419 1.00 0.00 C ATOM 305 CE1 TYR A 548 2.147 6.954 -3.766 1.00 0.00 C ATOM 306 CE2 TYR A 548 4.213 5.758 -3.910 1.00 0.00 C ATOM 307 CZ TYR A 548 3.512 6.900 -3.585 1.00 0.00 C ATOM 308 OH TYR A 548 4.179 7.992 -3.078 1.00 0.00 O ATOM 0 H TYR A 548 -1.289 3.012 -5.590 1.00 0.00 H new ATOM 0 HA TYR A 548 0.767 4.808 -6.734 1.00 0.00 H new ATOM 0 HB2 TYR A 548 0.856 3.028 -4.370 1.00 0.00 H new ATOM 0 HB3 TYR A 548 2.162 2.760 -5.507 1.00 0.00 H new ATOM 0 HD1 TYR A 548 0.410 5.902 -4.414 1.00 0.00 H new ATOM 0 HD2 TYR A 548 4.092 3.771 -4.672 1.00 0.00 H new ATOM 0 HE1 TYR A 548 1.601 7.850 -3.511 1.00 0.00 H new ATOM 0 HE2 TYR A 548 5.283 5.719 -3.767 1.00 0.00 H new ATOM 0 HH TYR A 548 5.136 7.789 -3.012 1.00 0.00 H new ATOM 318 N GLY A 549 1.642 2.968 -8.282 1.00 0.00 N ATOM 319 CA GLY A 549 1.865 2.036 -9.372 1.00 0.00 C ATOM 320 C GLY A 549 3.321 1.633 -9.503 1.00 0.00 C ATOM 321 O GLY A 549 3.822 1.444 -10.611 1.00 0.00 O ATOM 0 H GLY A 549 2.309 3.738 -8.233 1.00 0.00 H new ATOM 0 HA2 GLY A 549 1.258 1.145 -9.214 1.00 0.00 H new ATOM 0 HA3 GLY A 549 1.531 2.488 -10.306 1.00 0.00 H new ATOM 325 N LYS A 550 4.001 1.500 -8.369 1.00 0.00 N ATOM 326 CA LYS A 550 5.408 1.116 -8.363 1.00 0.00 C ATOM 327 C LYS A 550 5.751 0.321 -7.107 1.00 0.00 C ATOM 328 O LYS A 550 5.531 0.785 -5.988 1.00 0.00 O ATOM 329 CB LYS A 550 6.298 2.356 -8.456 1.00 0.00 C ATOM 330 CG LYS A 550 6.633 2.759 -9.883 1.00 0.00 C ATOM 331 CD LYS A 550 7.608 1.784 -10.527 1.00 0.00 C ATOM 332 CE LYS A 550 7.068 1.233 -11.838 1.00 0.00 C ATOM 333 NZ LYS A 550 6.656 -0.193 -11.716 1.00 0.00 N ATOM 0 H LYS A 550 3.601 1.652 -7.443 1.00 0.00 H new ATOM 0 HA LYS A 550 5.589 0.483 -9.232 1.00 0.00 H new ATOM 0 HB2 LYS A 550 5.800 3.189 -7.960 1.00 0.00 H new ATOM 0 HB3 LYS A 550 7.225 2.170 -7.913 1.00 0.00 H new ATOM 0 HG2 LYS A 550 5.718 2.803 -10.474 1.00 0.00 H new ATOM 0 HG3 LYS A 550 7.063 3.761 -9.887 1.00 0.00 H new ATOM 0 HD2 LYS A 550 8.559 2.286 -10.707 1.00 0.00 H new ATOM 0 HD3 LYS A 550 7.807 0.961 -9.841 1.00 0.00 H new ATOM 0 HE2 LYS A 550 6.215 1.831 -12.158 1.00 0.00 H new ATOM 0 HE3 LYS A 550 7.830 1.325 -12.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 6.603 -0.621 -12.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 7.353 -0.708 -11.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 5.723 -0.247 -11.259 1.00 0.00 H new ATOM 347 N THR A 551 6.291 -0.878 -7.301 1.00 0.00 N ATOM 348 CA THR A 551 6.664 -1.738 -6.183 1.00 0.00 C ATOM 349 C THR A 551 7.877 -1.180 -5.447 1.00 0.00 C ATOM 350 O THR A 551 7.907 -1.149 -4.217 1.00 0.00 O ATOM 351 CB THR A 551 6.961 -3.154 -6.679 1.00 0.00 C ATOM 352 OG1 THR A 551 6.150 -3.475 -7.796 1.00 0.00 O ATOM 353 CG2 THR A 551 6.732 -4.217 -5.626 1.00 0.00 C ATOM 0 H THR A 551 6.480 -1.276 -8.221 1.00 0.00 H new ATOM 0 HA THR A 551 5.825 -1.772 -5.488 1.00 0.00 H new ATOM 0 HB THR A 551 8.018 -3.151 -6.946 1.00 0.00 H new ATOM 0 HG1 THR A 551 5.264 -3.073 -7.683 1.00 0.00 H new ATOM 0 HG21 THR A 551 6.961 -5.198 -6.043 1.00 0.00 H new ATOM 0 HG22 THR A 551 7.379 -4.027 -4.770 1.00 0.00 H new ATOM 0 HG23 THR A 551 5.690 -4.193 -5.306 1.00 0.00 H new ATOM 361 N SER A 552 8.875 -0.738 -6.206 1.00 0.00 N ATOM 362 CA SER A 552 10.089 -0.179 -5.622 1.00 0.00 C ATOM 363 C SER A 552 9.758 0.991 -4.702 1.00 0.00 C ATOM 364 O SER A 552 10.431 1.214 -3.697 1.00 0.00 O ATOM 365 CB SER A 552 11.049 0.276 -6.722 1.00 0.00 C ATOM 366 OG SER A 552 10.374 1.046 -7.702 1.00 0.00 O ATOM 0 H SER A 552 8.867 -0.756 -7.226 1.00 0.00 H new ATOM 0 HA SER A 552 10.571 -0.958 -5.032 1.00 0.00 H new ATOM 0 HB2 SER A 552 11.855 0.865 -6.285 1.00 0.00 H new ATOM 0 HB3 SER A 552 11.508 -0.594 -7.191 1.00 0.00 H new ATOM 0 HG SER A 552 11.010 1.326 -8.393 1.00 0.00 H new ATOM 372 N HIS A 553 8.711 1.732 -5.050 1.00 0.00 N ATOM 373 CA HIS A 553 8.285 2.873 -4.250 1.00 0.00 C ATOM 374 C HIS A 553 7.556 2.405 -2.996 1.00 0.00 C ATOM 375 O HIS A 553 7.603 3.062 -1.956 1.00 0.00 O ATOM 376 CB HIS A 553 7.375 3.790 -5.071 1.00 0.00 C ATOM 377 CG HIS A 553 8.120 4.823 -5.858 1.00 0.00 C ATOM 378 ND1 HIS A 553 9.493 4.897 -5.923 1.00 0.00 N ATOM 379 CD2 HIS A 553 7.653 5.841 -6.626 1.00 0.00 C ATOM 380 CE1 HIS A 553 9.812 5.934 -6.710 1.00 0.00 C ATOM 381 NE2 HIS A 553 8.731 6.540 -7.162 1.00 0.00 N ATOM 0 H HIS A 553 8.143 1.562 -5.880 1.00 0.00 H new ATOM 0 HA HIS A 553 9.172 3.431 -3.951 1.00 0.00 H new ATOM 0 HB2 HIS A 553 6.782 3.182 -5.754 1.00 0.00 H new ATOM 0 HB3 HIS A 553 6.676 4.290 -4.400 1.00 0.00 H new ATOM 0 HD2 HIS A 553 6.611 6.072 -6.794 1.00 0.00 H new ATOM 0 HE1 HIS A 553 10.823 6.234 -6.944 1.00 0.00 H new ATOM 0 HE2 HIS A 553 8.693 7.353 -7.777 1.00 0.00 H new ATOM 389 N LEU A 554 6.886 1.262 -3.103 1.00 0.00 N ATOM 390 CA LEU A 554 6.150 0.700 -1.979 1.00 0.00 C ATOM 391 C LEU A 554 7.086 0.418 -0.808 1.00 0.00 C ATOM 392 O LEU A 554 6.721 0.608 0.351 1.00 0.00 O ATOM 393 CB LEU A 554 5.436 -0.588 -2.401 1.00 0.00 C ATOM 394 CG LEU A 554 3.933 -0.617 -2.120 1.00 0.00 C ATOM 395 CD1 LEU A 554 3.152 -0.172 -3.346 1.00 0.00 C ATOM 396 CD2 LEU A 554 3.499 -2.009 -1.684 1.00 0.00 C ATOM 0 H LEU A 554 6.838 0.707 -3.958 1.00 0.00 H new ATOM 0 HA LEU A 554 5.405 1.429 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 554 5.593 -0.739 -3.469 1.00 0.00 H new ATOM 0 HB3 LEU A 554 5.902 -1.429 -1.888 1.00 0.00 H new ATOM 0 HG LEU A 554 3.721 0.079 -1.308 1.00 0.00 H new ATOM 0 HD11 LEU A 554 2.085 -0.199 -3.127 1.00 0.00 H new ATOM 0 HD12 LEU A 554 3.442 0.844 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 554 3.369 -0.842 -4.178 1.00 0.00 H new ATOM 0 HD21 LEU A 554 2.427 -2.011 -1.488 1.00 0.00 H new ATOM 0 HD22 LEU A 554 3.725 -2.725 -2.474 1.00 0.00 H new ATOM 0 HD23 LEU A 554 4.034 -2.289 -0.777 1.00 0.00 H new ATOM 408 N ARG A 555 8.294 -0.037 -1.123 1.00 0.00 N ATOM 409 CA ARG A 555 9.285 -0.347 -0.100 1.00 0.00 C ATOM 410 C ARG A 555 9.587 0.880 0.758 1.00 0.00 C ATOM 411 O ARG A 555 9.751 0.776 1.973 1.00 0.00 O ATOM 412 CB ARG A 555 10.569 -0.883 -0.750 1.00 0.00 C ATOM 413 CG ARG A 555 11.539 0.199 -1.202 1.00 0.00 C ATOM 414 CD ARG A 555 12.447 -0.299 -2.315 1.00 0.00 C ATOM 415 NE ARG A 555 13.520 0.647 -2.615 1.00 0.00 N ATOM 416 CZ ARG A 555 14.628 0.766 -1.887 1.00 0.00 C ATOM 417 NH1 ARG A 555 14.808 0.009 -0.811 1.00 0.00 N ATOM 418 NH2 ARG A 555 15.557 1.646 -2.234 1.00 0.00 N ATOM 0 H ARG A 555 8.610 -0.199 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 555 8.875 -1.119 0.552 1.00 0.00 H new ATOM 0 HB2 ARG A 555 11.076 -1.536 -0.040 1.00 0.00 H new ATOM 0 HB3 ARG A 555 10.299 -1.495 -1.610 1.00 0.00 H new ATOM 0 HG2 ARG A 555 10.981 1.069 -1.548 1.00 0.00 H new ATOM 0 HG3 ARG A 555 12.144 0.524 -0.355 1.00 0.00 H new ATOM 0 HD2 ARG A 555 12.879 -1.257 -2.028 1.00 0.00 H new ATOM 0 HD3 ARG A 555 11.856 -0.473 -3.214 1.00 0.00 H new ATOM 0 HE ARG A 555 13.414 1.251 -3.430 1.00 0.00 H new ATOM 0 HH11 ARG A 555 14.095 -0.668 -0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 555 15.659 0.104 -0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 555 15.422 2.231 -3.058 1.00 0.00 H new ATOM 0 HH22 ARG A 555 16.406 1.738 -1.677 1.00 0.00 H new ATOM 432 N ALA A 556 9.658 2.042 0.115 1.00 0.00 N ATOM 433 CA ALA A 556 9.937 3.286 0.816 1.00 0.00 C ATOM 434 C ALA A 556 8.713 3.762 1.589 1.00 0.00 C ATOM 435 O ALA A 556 8.833 4.341 2.668 1.00 0.00 O ATOM 436 CB ALA A 556 10.393 4.354 -0.166 1.00 0.00 C ATOM 0 H ALA A 556 9.526 2.145 -0.891 1.00 0.00 H new ATOM 0 HA ALA A 556 10.739 3.102 1.531 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.598 5.279 0.372 1.00 0.00 H new ATOM 0 HB2 ALA A 556 11.299 4.020 -0.672 1.00 0.00 H new ATOM 0 HB3 ALA A 556 9.609 4.529 -0.903 1.00 0.00 H new ATOM 442 N HIS A 557 7.536 3.514 1.027 1.00 0.00 N ATOM 443 CA HIS A 557 6.289 3.916 1.658 1.00 0.00 C ATOM 444 C HIS A 557 5.942 2.987 2.819 1.00 0.00 C ATOM 445 O HIS A 557 5.350 3.413 3.810 1.00 0.00 O ATOM 446 CB HIS A 557 5.153 3.923 0.630 1.00 0.00 C ATOM 447 CG HIS A 557 3.804 4.172 1.229 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.583 5.013 2.297 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.591 3.662 0.897 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.273 4.986 2.577 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.627 4.181 1.756 1.00 0.00 N ATOM 0 H HIS A 557 7.421 3.035 0.134 1.00 0.00 H new ATOM 0 HA HIS A 557 6.416 4.924 2.053 1.00 0.00 H new ATOM 0 HB2 HIS A 557 5.356 4.689 -0.118 1.00 0.00 H new ATOM 0 HB3 HIS A 557 5.139 2.965 0.110 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.291 5.559 2.788 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.404 2.964 0.094 1.00 0.00 H new ATOM 0 HE1 HIS A 557 1.807 5.550 3.371 1.00 0.00 H new ATOM 459 N LEU A 558 6.311 1.716 2.688 1.00 0.00 N ATOM 460 CA LEU A 558 6.032 0.732 3.727 1.00 0.00 C ATOM 461 C LEU A 558 6.786 1.064 5.011 1.00 0.00 C ATOM 462 O LEU A 558 6.224 1.005 6.105 1.00 0.00 O ATOM 463 CB LEU A 558 6.408 -0.672 3.246 1.00 0.00 C ATOM 464 CG LEU A 558 5.373 -1.759 3.552 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.620 -2.152 2.290 1.00 0.00 C ATOM 466 CD2 LEU A 558 6.043 -2.975 4.175 1.00 0.00 C ATOM 0 H LEU A 558 6.802 1.345 1.875 1.00 0.00 H new ATOM 0 HA LEU A 558 4.963 0.760 3.940 1.00 0.00 H new ATOM 0 HB2 LEU A 558 6.571 -0.639 2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.356 -0.955 3.703 1.00 0.00 H new ATOM 0 HG LEU A 558 4.656 -1.357 4.268 1.00 0.00 H new ATOM 0 HD11 LEU A 558 3.889 -2.925 2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.106 -1.280 1.886 1.00 0.00 H new ATOM 0 HD13 LEU A 558 5.324 -2.533 1.550 1.00 0.00 H new ATOM 0 HD21 LEU A 558 5.292 -3.736 4.385 1.00 0.00 H new ATOM 0 HD22 LEU A 558 6.783 -3.377 3.483 1.00 0.00 H new ATOM 0 HD23 LEU A 558 6.534 -2.684 5.103 1.00 0.00 H new ATOM 478 N ARG A 559 8.061 1.411 4.871 1.00 0.00 N ATOM 479 CA ARG A 559 8.891 1.751 6.021 1.00 0.00 C ATOM 480 C ARG A 559 8.303 2.932 6.788 1.00 0.00 C ATOM 481 O ARG A 559 8.474 3.043 8.002 1.00 0.00 O ATOM 482 CB ARG A 559 10.318 2.075 5.571 1.00 0.00 C ATOM 483 CG ARG A 559 10.408 3.269 4.637 1.00 0.00 C ATOM 484 CD ARG A 559 11.753 3.968 4.756 1.00 0.00 C ATOM 485 NE ARG A 559 12.081 4.733 3.555 1.00 0.00 N ATOM 486 CZ ARG A 559 11.598 5.945 3.292 1.00 0.00 C ATOM 487 NH1 ARG A 559 10.761 6.531 4.139 1.00 0.00 N ATOM 488 NH2 ARG A 559 11.952 6.572 2.179 1.00 0.00 N ATOM 0 H ARG A 559 8.542 1.464 3.973 1.00 0.00 H new ATOM 0 HA ARG A 559 8.917 0.888 6.686 1.00 0.00 H new ATOM 0 HB2 ARG A 559 10.932 2.266 6.451 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.739 1.202 5.072 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.257 2.940 3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.609 3.974 4.867 1.00 0.00 H new ATOM 0 HD2 ARG A 559 11.740 4.635 5.618 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.532 3.227 4.938 1.00 0.00 H new ATOM 0 HE ARG A 559 12.718 4.313 2.878 1.00 0.00 H new ATOM 0 HH11 ARG A 559 10.485 6.052 4.996 1.00 0.00 H new ATOM 0 HH12 ARG A 559 10.394 7.460 3.933 1.00 0.00 H new ATOM 0 HH21 ARG A 559 12.594 6.126 1.524 1.00 0.00 H new ATOM 0 HH22 ARG A 559 11.582 7.501 1.977 1.00 0.00 H new ATOM 502 N TRP A 560 7.609 3.811 6.073 1.00 0.00 N ATOM 503 CA TRP A 560 6.995 4.982 6.688 1.00 0.00 C ATOM 504 C TRP A 560 5.846 4.574 7.604 1.00 0.00 C ATOM 505 O TRP A 560 5.678 5.129 8.690 1.00 0.00 O ATOM 506 CB TRP A 560 6.488 5.943 5.610 1.00 0.00 C ATOM 507 CG TRP A 560 6.804 7.379 5.899 1.00 0.00 C ATOM 508 CD1 TRP A 560 7.823 8.117 5.369 1.00 0.00 C ATOM 509 CD2 TRP A 560 6.097 8.250 6.788 1.00 0.00 C ATOM 510 NE1 TRP A 560 7.792 9.394 5.874 1.00 0.00 N ATOM 511 CE2 TRP A 560 6.742 9.501 6.747 1.00 0.00 C ATOM 512 CE3 TRP A 560 4.980 8.095 7.615 1.00 0.00 C ATOM 513 CZ2 TRP A 560 6.307 10.589 7.501 1.00 0.00 C ATOM 514 CZ3 TRP A 560 4.550 9.175 8.363 1.00 0.00 C ATOM 515 CH2 TRP A 560 5.211 10.408 8.301 1.00 0.00 C ATOM 0 H TRP A 560 7.458 3.735 5.067 1.00 0.00 H new ATOM 0 HA TRP A 560 7.752 5.487 7.288 1.00 0.00 H new ATOM 0 HB2 TRP A 560 6.928 5.667 4.652 1.00 0.00 H new ATOM 0 HB3 TRP A 560 5.409 5.829 5.510 1.00 0.00 H new ATOM 0 HD1 TRP A 560 8.547 7.750 4.657 1.00 0.00 H new ATOM 0 HE1 TRP A 560 8.445 10.141 5.637 1.00 0.00 H new ATOM 0 HE3 TRP A 560 4.463 7.148 7.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 6.816 11.540 7.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 3.689 9.066 9.006 1.00 0.00 H new ATOM 0 HH2 TRP A 560 4.849 11.233 8.896 1.00 0.00 H new ATOM 526 N HIS A 561 5.059 3.600 7.159 1.00 0.00 N ATOM 527 CA HIS A 561 3.925 3.117 7.939 1.00 0.00 C ATOM 528 C HIS A 561 4.394 2.476 9.241 1.00 0.00 C ATOM 529 O HIS A 561 3.820 2.712 10.303 1.00 0.00 O ATOM 530 CB HIS A 561 3.113 2.108 7.125 1.00 0.00 C ATOM 531 CG HIS A 561 2.073 2.742 6.253 1.00 0.00 C ATOM 532 ND1 HIS A 561 0.974 3.417 6.736 1.00 0.00 N ATOM 533 CD2 HIS A 561 1.981 2.795 4.900 1.00 0.00 C ATOM 534 CE1 HIS A 561 0.262 3.848 5.685 1.00 0.00 C ATOM 535 NE2 HIS A 561 0.831 3.497 4.548 1.00 0.00 N ATOM 0 H HIS A 561 5.185 3.130 6.263 1.00 0.00 H new ATOM 0 HA HIS A 561 3.293 3.971 8.182 1.00 0.00 H new ATOM 0 HB2 HIS A 561 3.792 1.525 6.502 1.00 0.00 H new ATOM 0 HB3 HIS A 561 2.628 1.410 7.807 1.00 0.00 H new ATOM 0 HD1 HIS A 561 0.743 3.563 7.719 1.00 0.00 H new ATOM 0 HD2 HIS A 561 2.687 2.362 4.207 1.00 0.00 H new ATOM 0 HE1 HIS A 561 -0.658 4.409 5.760 1.00 0.00 H new ATOM 543 N THR A 562 5.442 1.663 9.151 1.00 0.00 N ATOM 544 CA THR A 562 5.989 0.988 10.322 1.00 0.00 C ATOM 545 C THR A 562 7.089 1.824 10.967 1.00 0.00 C ATOM 546 O THR A 562 8.141 2.052 10.370 1.00 0.00 O ATOM 547 CB THR A 562 6.537 -0.386 9.934 1.00 0.00 C ATOM 548 OG1 THR A 562 7.163 -0.337 8.664 1.00 0.00 O ATOM 549 CG2 THR A 562 5.473 -1.462 9.880 1.00 0.00 C ATOM 0 H THR A 562 5.929 1.456 8.279 1.00 0.00 H new ATOM 0 HA THR A 562 5.184 0.859 11.046 1.00 0.00 H new ATOM 0 HB THR A 562 7.251 -0.643 10.716 1.00 0.00 H new ATOM 0 HG1 THR A 562 7.508 -1.225 8.435 1.00 0.00 H new ATOM 0 HG21 THR A 562 5.929 -2.411 9.599 1.00 0.00 H new ATOM 0 HG22 THR A 562 5.005 -1.560 10.859 1.00 0.00 H new ATOM 0 HG23 THR A 562 4.718 -1.190 9.143 1.00 0.00 H new ATOM 557 N GLY A 563 6.838 2.280 12.190 1.00 0.00 N ATOM 558 CA GLY A 563 7.815 3.087 12.897 1.00 0.00 C ATOM 559 C GLY A 563 7.339 4.508 13.123 1.00 0.00 C ATOM 560 O GLY A 563 8.127 5.452 13.061 1.00 0.00 O ATOM 0 H GLY A 563 5.975 2.105 12.704 1.00 0.00 H new ATOM 0 HA2 GLY A 563 8.036 2.624 13.859 1.00 0.00 H new ATOM 0 HA3 GLY A 563 8.746 3.105 12.330 1.00 0.00 H new ATOM 564 N GLU A 564 6.045 4.661 13.385 1.00 0.00 N ATOM 565 CA GLU A 564 5.463 5.978 13.620 1.00 0.00 C ATOM 566 C GLU A 564 4.325 5.896 14.633 1.00 0.00 C ATOM 567 O GLU A 564 4.269 6.678 15.582 1.00 0.00 O ATOM 568 CB GLU A 564 4.951 6.574 12.308 1.00 0.00 C ATOM 569 CG GLU A 564 4.088 5.617 11.500 1.00 0.00 C ATOM 570 CD GLU A 564 2.606 5.816 11.749 1.00 0.00 C ATOM 571 OE1 GLU A 564 2.221 6.919 12.192 1.00 0.00 O ATOM 572 OE2 GLU A 564 1.830 4.870 11.501 1.00 0.00 O ATOM 0 H GLU A 564 5.380 3.890 13.440 1.00 0.00 H new ATOM 0 HA GLU A 564 6.241 6.625 14.025 1.00 0.00 H new ATOM 0 HB2 GLU A 564 4.375 7.473 12.527 1.00 0.00 H new ATOM 0 HB3 GLU A 564 5.803 6.882 11.702 1.00 0.00 H new ATOM 0 HG2 GLU A 564 4.296 5.754 10.439 1.00 0.00 H new ATOM 0 HG3 GLU A 564 4.360 4.591 11.748 1.00 0.00 H new ATOM 579 N ARG A 565 3.421 4.945 14.424 1.00 0.00 N ATOM 580 CA ARG A 565 2.284 4.761 15.320 1.00 0.00 C ATOM 581 C ARG A 565 2.115 3.291 15.688 1.00 0.00 C ATOM 582 O ARG A 565 3.092 2.527 15.538 1.00 0.00 O ATOM 583 CB ARG A 565 1.004 5.286 14.667 1.00 0.00 C ATOM 584 CG ARG A 565 0.745 6.760 14.934 1.00 0.00 C ATOM 585 CD ARG A 565 -0.275 6.956 16.044 1.00 0.00 C ATOM 586 NE ARG A 565 -0.226 8.305 16.601 1.00 0.00 N ATOM 587 CZ ARG A 565 -1.211 8.850 17.311 1.00 0.00 C ATOM 588 NH1 ARG A 565 -2.322 8.165 17.553 1.00 0.00 N ATOM 589 NH2 ARG A 565 -1.085 10.083 17.782 1.00 0.00 N ATOM 590 OXT ARG A 565 1.006 2.915 16.125 1.00 0.00 O ATOM 0 H ARG A 565 3.453 4.290 13.643 1.00 0.00 H new ATOM 0 HA ARG A 565 2.476 5.326 16.232 1.00 0.00 H new ATOM 0 HB2 ARG A 565 1.063 5.125 13.591 1.00 0.00 H new ATOM 0 HB3 ARG A 565 0.156 4.705 15.030 1.00 0.00 H new ATOM 0 HG2 ARG A 565 1.679 7.251 15.207 1.00 0.00 H new ATOM 0 HG3 ARG A 565 0.388 7.238 14.022 1.00 0.00 H new ATOM 0 HD2 ARG A 565 -1.275 6.760 15.656 1.00 0.00 H new ATOM 0 HD3 ARG A 565 -0.092 6.230 16.836 1.00 0.00 H new ATOM 0 HE ARG A 565 0.612 8.862 16.436 1.00 0.00 H new ATOM 0 HH11 ARG A 565 -2.424 7.216 17.194 1.00 0.00 H new ATOM 0 HH12 ARG A 565 -3.073 8.588 18.098 1.00 0.00 H new ATOM 0 HH21 ARG A 565 -0.233 10.614 17.600 1.00 0.00 H new ATOM 0 HH22 ARG A 565 -1.840 10.501 18.326 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 -0.058 4.177 2.865 1.00 0.00 ZN