USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=6 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+ -102:sc= 0.113 (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= -0.0363 X(o=-0.036,f=-0.27) USER MOD Single : A 537 HIS : no HD1:sc= -4.28 K(o=-4.3,f=-11!) USER MOD Single : A 540 HIS : no HD1:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 542 GLN : amide:sc= -0.0558 X(o=-0.056,f=-0.27) USER MOD Single : A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 548 TYR OH : rot 30:sc= -0.04 USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 551 THR OG1 : rot 180:sc= 0 USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HE2:sc= -0.114 K(o=-0.11,f=-1.1) USER MOD Single : A 562 THR OG1 : rot 47:sc= 0.221 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.038 -16.757 -14.527 1.00 0.00 N ATOM 2 CA MET A 1 -0.877 -17.899 -14.077 1.00 0.00 C ATOM 3 C MET A 1 -2.106 -17.414 -13.315 1.00 0.00 C ATOM 4 O MET A 1 -2.031 -17.112 -12.124 1.00 0.00 O ATOM 5 CB MET A 1 -0.027 -18.806 -13.184 1.00 0.00 C ATOM 6 CG MET A 1 1.075 -19.537 -13.933 1.00 0.00 C ATOM 7 SD MET A 1 2.697 -18.786 -13.693 1.00 0.00 S ATOM 8 CE MET A 1 3.769 -20.177 -14.039 1.00 0.00 C ATOM 0 H1 MET A 1 -0.204 -16.581 -15.538 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.288 -15.907 -13.982 1.00 0.00 H new ATOM 0 H3 MET A 1 0.966 -16.983 -14.375 1.00 0.00 H new ATOM 0 HA MET A 1 -1.228 -18.451 -14.949 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.420 -18.206 -12.392 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.675 -19.538 -12.702 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.107 -20.575 -13.601 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.839 -19.549 -14.997 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.809 -19.870 -13.932 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.555 -20.984 -13.339 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.596 -20.525 -15.058 1.00 0.00 H new ATOM 20 N ASP A 530 -3.237 -17.341 -14.009 1.00 0.00 N ATOM 21 CA ASP A 530 -4.482 -16.893 -13.397 1.00 0.00 C ATOM 22 C ASP A 530 -4.347 -15.465 -12.871 1.00 0.00 C ATOM 23 O ASP A 530 -3.908 -15.251 -11.742 1.00 0.00 O ATOM 24 CB ASP A 530 -4.879 -17.832 -12.256 1.00 0.00 C ATOM 25 CG ASP A 530 -5.778 -18.960 -12.722 1.00 0.00 C ATOM 26 OD1 ASP A 530 -5.276 -19.874 -13.409 1.00 0.00 O ATOM 27 OD2 ASP A 530 -6.985 -18.929 -12.401 1.00 0.00 O ATOM 0 H ASP A 530 -3.317 -17.586 -14.996 1.00 0.00 H new ATOM 0 HA ASP A 530 -5.260 -16.909 -14.160 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -3.980 -18.251 -11.804 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -5.389 -17.261 -11.480 1.00 0.00 H new ATOM 32 N PRO A 531 -4.725 -14.464 -13.687 1.00 0.00 N ATOM 33 CA PRO A 531 -4.643 -13.053 -13.295 1.00 0.00 C ATOM 34 C PRO A 531 -5.284 -12.789 -11.937 1.00 0.00 C ATOM 35 O PRO A 531 -5.928 -13.667 -11.363 1.00 0.00 O ATOM 36 CB PRO A 531 -5.416 -12.333 -14.401 1.00 0.00 C ATOM 37 CG PRO A 531 -5.294 -13.223 -15.588 1.00 0.00 C ATOM 38 CD PRO A 531 -5.261 -14.628 -15.052 1.00 0.00 C ATOM 0 HA PRO A 531 -3.611 -12.719 -13.190 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -6.459 -12.185 -14.123 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -4.996 -11.347 -14.600 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -6.135 -13.084 -16.267 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -4.388 -12.999 -16.152 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -6.254 -15.077 -15.042 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -4.625 -15.274 -15.658 1.00 0.00 H new ATOM 46 N GLY A 532 -5.103 -11.575 -11.428 1.00 0.00 N ATOM 47 CA GLY A 532 -5.670 -11.217 -10.141 1.00 0.00 C ATOM 48 C GLY A 532 -6.528 -9.969 -10.211 1.00 0.00 C ATOM 49 O GLY A 532 -6.532 -9.266 -11.221 1.00 0.00 O ATOM 0 H GLY A 532 -4.573 -10.832 -11.884 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -6.271 -12.047 -9.769 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -4.864 -11.060 -9.424 1.00 0.00 H new ATOM 53 N LYS A 533 -7.257 -9.694 -9.134 1.00 0.00 N ATOM 54 CA LYS A 533 -8.124 -8.523 -9.077 1.00 0.00 C ATOM 55 C LYS A 533 -7.456 -7.389 -8.308 1.00 0.00 C ATOM 56 O LYS A 533 -6.887 -7.602 -7.237 1.00 0.00 O ATOM 57 CB LYS A 533 -9.459 -8.883 -8.421 1.00 0.00 C ATOM 58 CG LYS A 533 -10.528 -7.816 -8.592 1.00 0.00 C ATOM 59 CD LYS A 533 -11.417 -8.105 -9.791 1.00 0.00 C ATOM 60 CE LYS A 533 -12.809 -7.524 -9.605 1.00 0.00 C ATOM 61 NZ LYS A 533 -13.790 -8.559 -9.174 1.00 0.00 N ATOM 0 H LYS A 533 -7.264 -10.266 -8.289 1.00 0.00 H new ATOM 0 HA LYS A 533 -8.307 -8.187 -10.098 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -9.821 -9.820 -8.844 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -9.297 -9.056 -7.357 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -11.138 -7.763 -7.690 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -10.055 -6.842 -8.715 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -10.964 -7.687 -10.690 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -11.488 -9.182 -9.941 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -12.773 -6.726 -8.863 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -13.143 -7.075 -10.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -14.727 -8.123 -9.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -13.843 -9.308 -9.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -13.485 -8.970 -8.269 1.00 0.00 H new ATOM 75 N LYS A 534 -7.528 -6.182 -8.861 1.00 0.00 N ATOM 76 CA LYS A 534 -6.929 -5.014 -8.227 1.00 0.00 C ATOM 77 C LYS A 534 -8.003 -4.091 -7.660 1.00 0.00 C ATOM 78 O LYS A 534 -9.067 -3.920 -8.257 1.00 0.00 O ATOM 79 CB LYS A 534 -6.062 -4.251 -9.230 1.00 0.00 C ATOM 80 CG LYS A 534 -6.807 -3.844 -10.492 1.00 0.00 C ATOM 81 CD LYS A 534 -5.914 -3.055 -11.439 1.00 0.00 C ATOM 82 CE LYS A 534 -5.668 -3.810 -12.735 1.00 0.00 C ATOM 83 NZ LYS A 534 -4.258 -3.681 -13.196 1.00 0.00 N ATOM 0 H LYS A 534 -7.995 -5.988 -9.747 1.00 0.00 H new ATOM 0 HA LYS A 534 -6.302 -5.360 -7.405 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -5.665 -3.358 -8.748 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -5.209 -4.871 -9.506 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -7.179 -4.734 -10.999 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -7.676 -3.243 -10.225 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -6.377 -2.093 -11.660 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -4.961 -2.846 -10.952 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -5.908 -4.864 -12.592 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -6.338 -3.433 -13.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -4.133 -4.210 -14.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -4.036 -2.678 -13.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -3.619 -4.065 -12.471 1.00 0.00 H new ATOM 97 N LYS A 535 -7.718 -3.497 -6.506 1.00 0.00 N ATOM 98 CA LYS A 535 -8.659 -2.590 -5.859 1.00 0.00 C ATOM 99 C LYS A 535 -7.924 -1.439 -5.179 1.00 0.00 C ATOM 100 O LYS A 535 -6.696 -1.365 -5.218 1.00 0.00 O ATOM 101 CB LYS A 535 -9.507 -3.348 -4.835 1.00 0.00 C ATOM 102 CG LYS A 535 -10.840 -3.829 -5.386 1.00 0.00 C ATOM 103 CD LYS A 535 -11.066 -5.305 -5.096 1.00 0.00 C ATOM 104 CE LYS A 535 -12.350 -5.808 -5.735 1.00 0.00 C ATOM 105 NZ LYS A 535 -13.472 -5.867 -4.757 1.00 0.00 N ATOM 0 H LYS A 535 -6.842 -3.628 -5.999 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.314 -2.176 -6.626 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -8.942 -4.207 -4.472 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -9.690 -2.701 -3.977 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -11.648 -3.244 -4.948 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -10.872 -3.660 -6.462 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -10.221 -5.884 -5.470 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -11.109 -5.463 -4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -12.624 -5.154 -6.563 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -12.182 -6.800 -6.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -14.329 -6.215 -5.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -13.222 -6.511 -3.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -13.650 -4.916 -4.375 1.00 0.00 H new ATOM 119 N GLN A 536 -8.684 -0.543 -4.557 1.00 0.00 N ATOM 120 CA GLN A 536 -8.104 0.604 -3.869 1.00 0.00 C ATOM 121 C GLN A 536 -7.846 0.286 -2.400 1.00 0.00 C ATOM 122 O GLN A 536 -8.683 -0.318 -1.729 1.00 0.00 O ATOM 123 CB GLN A 536 -9.030 1.817 -3.985 1.00 0.00 C ATOM 124 CG GLN A 536 -8.712 2.714 -5.170 1.00 0.00 C ATOM 125 CD GLN A 536 -9.640 2.479 -6.345 1.00 0.00 C ATOM 126 OE1 GLN A 536 -10.861 2.469 -6.195 1.00 0.00 O ATOM 127 NE2 GLN A 536 -9.062 2.288 -7.526 1.00 0.00 N ATOM 0 H GLN A 536 -9.702 -0.589 -4.516 1.00 0.00 H new ATOM 0 HA GLN A 536 -7.151 0.836 -4.344 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -10.060 1.471 -4.068 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -8.964 2.403 -3.068 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -8.781 3.757 -4.860 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -7.683 2.542 -5.485 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -8.045 2.304 -7.605 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -9.635 2.125 -8.354 1.00 0.00 H new ATOM 136 N HIS A 537 -6.682 0.696 -1.906 1.00 0.00 N ATOM 137 CA HIS A 537 -6.313 0.455 -0.516 1.00 0.00 C ATOM 138 C HIS A 537 -6.036 1.770 0.208 1.00 0.00 C ATOM 139 O HIS A 537 -5.556 2.731 -0.393 1.00 0.00 O ATOM 140 CB HIS A 537 -5.083 -0.451 -0.441 1.00 0.00 C ATOM 141 CG HIS A 537 -3.877 0.119 -1.121 1.00 0.00 C ATOM 142 ND1 HIS A 537 -3.278 1.304 -0.755 1.00 0.00 N ATOM 143 CD2 HIS A 537 -3.154 -0.359 -2.166 1.00 0.00 C ATOM 144 CE1 HIS A 537 -2.234 1.506 -1.570 1.00 0.00 C ATOM 145 NE2 HIS A 537 -2.115 0.525 -2.445 1.00 0.00 N ATOM 0 H HIS A 537 -5.978 1.197 -2.448 1.00 0.00 H new ATOM 0 HA HIS A 537 -7.150 -0.041 -0.025 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -4.844 -0.640 0.606 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -5.323 -1.414 -0.892 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -3.353 -1.278 -2.696 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -1.575 2.360 -1.518 1.00 0.00 H new ATOM 0 HE2 HIS A 537 -1.408 0.433 -3.175 1.00 0.00 H new ATOM 153 N ILE A 538 -6.341 1.805 1.501 1.00 0.00 N ATOM 154 CA ILE A 538 -6.124 3.002 2.305 1.00 0.00 C ATOM 155 C ILE A 538 -5.275 2.693 3.533 1.00 0.00 C ATOM 156 O ILE A 538 -5.277 1.569 4.035 1.00 0.00 O ATOM 157 CB ILE A 538 -7.460 3.623 2.759 1.00 0.00 C ATOM 158 CG1 ILE A 538 -8.416 3.761 1.571 1.00 0.00 C ATOM 159 CG2 ILE A 538 -7.219 4.975 3.416 1.00 0.00 C ATOM 160 CD1 ILE A 538 -9.558 2.769 1.597 1.00 0.00 C ATOM 0 H ILE A 538 -6.739 1.018 2.014 1.00 0.00 H new ATOM 0 HA ILE A 538 -5.596 3.717 1.673 1.00 0.00 H new ATOM 0 HB ILE A 538 -7.920 2.962 3.493 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -8.824 4.772 1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -7.854 3.632 0.646 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -8.171 5.401 3.731 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -6.573 4.847 4.285 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -6.740 5.646 2.703 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -10.195 2.924 0.726 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -9.159 1.755 1.579 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -10.144 2.912 2.505 1.00 0.00 H new ATOM 172 N CYS A 539 -4.550 3.698 4.013 1.00 0.00 N ATOM 173 CA CYS A 539 -3.695 3.534 5.182 1.00 0.00 C ATOM 174 C CYS A 539 -4.525 3.489 6.461 1.00 0.00 C ATOM 175 O CYS A 539 -4.908 4.526 7.002 1.00 0.00 O ATOM 176 CB CYS A 539 -2.680 4.676 5.257 1.00 0.00 C ATOM 177 SG CYS A 539 -1.038 4.247 4.637 1.00 0.00 S ATOM 0 H CYS A 539 -4.538 4.635 3.610 1.00 0.00 H new ATOM 0 HA CYS A 539 -3.162 2.588 5.085 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -3.061 5.524 4.688 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.591 5.001 6.294 1.00 0.00 H new ATOM 182 N HIS A 540 -4.798 2.280 6.940 1.00 0.00 N ATOM 183 CA HIS A 540 -5.581 2.099 8.157 1.00 0.00 C ATOM 184 C HIS A 540 -4.851 2.679 9.365 1.00 0.00 C ATOM 185 O HIS A 540 -5.477 3.104 10.336 1.00 0.00 O ATOM 186 CB HIS A 540 -5.872 0.615 8.386 1.00 0.00 C ATOM 187 CG HIS A 540 -6.786 0.020 7.360 1.00 0.00 C ATOM 188 ND1 HIS A 540 -6.655 -1.258 6.865 1.00 0.00 N ATOM 189 CD2 HIS A 540 -7.865 0.556 6.735 1.00 0.00 C ATOM 190 CE1 HIS A 540 -7.635 -1.455 5.973 1.00 0.00 C ATOM 191 NE2 HIS A 540 -8.398 -0.385 5.858 1.00 0.00 N ATOM 0 H HIS A 540 -4.489 1.411 6.504 1.00 0.00 H new ATOM 0 HA HIS A 540 -6.524 2.632 8.035 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -4.931 0.064 8.386 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -6.316 0.488 9.373 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -8.249 1.553 6.893 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -7.781 -2.371 5.420 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -9.210 -0.271 5.252 1.00 0.00 H new ATOM 199 N ILE A 541 -3.523 2.693 9.298 1.00 0.00 N ATOM 200 CA ILE A 541 -2.708 3.221 10.386 1.00 0.00 C ATOM 201 C ILE A 541 -3.042 4.682 10.664 1.00 0.00 C ATOM 202 O ILE A 541 -3.150 5.491 9.741 1.00 0.00 O ATOM 203 CB ILE A 541 -1.204 3.101 10.072 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.874 1.697 9.556 1.00 0.00 C ATOM 205 CG2 ILE A 541 -0.378 3.427 11.307 1.00 0.00 C ATOM 206 CD1 ILE A 541 -0.329 1.686 8.144 1.00 0.00 C ATOM 0 H ILE A 541 -2.989 2.345 8.502 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.936 2.624 11.269 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.954 3.819 9.291 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -0.145 1.236 10.222 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -1.774 1.083 9.595 1.00 0.00 H new ATOM 0 HG21 ILE A 541 0.682 3.338 11.070 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -0.593 4.446 11.630 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.630 2.731 12.107 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -0.117 0.660 7.844 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -1.065 2.118 7.466 1.00 0.00 H new ATOM 0 HD13 ILE A 541 0.589 2.272 8.104 1.00 0.00 H new ATOM 218 N GLN A 542 -3.206 5.015 11.940 1.00 0.00 N ATOM 219 CA GLN A 542 -3.528 6.379 12.339 1.00 0.00 C ATOM 220 C GLN A 542 -2.417 7.343 11.935 1.00 0.00 C ATOM 221 O GLN A 542 -1.356 7.378 12.558 1.00 0.00 O ATOM 222 CB GLN A 542 -3.755 6.450 13.851 1.00 0.00 C ATOM 223 CG GLN A 542 -5.187 6.153 14.266 1.00 0.00 C ATOM 224 CD GLN A 542 -5.852 7.327 14.956 1.00 0.00 C ATOM 225 OE1 GLN A 542 -5.250 7.986 15.805 1.00 0.00 O ATOM 226 NE2 GLN A 542 -7.101 7.596 14.595 1.00 0.00 N ATOM 0 H GLN A 542 -3.121 4.358 12.716 1.00 0.00 H new ATOM 0 HA GLN A 542 -4.443 6.673 11.826 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -3.089 5.742 14.344 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -3.482 7.444 14.205 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -5.767 5.879 13.385 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -5.196 5.292 14.934 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -7.562 7.024 13.887 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -7.600 8.375 15.025 1.00 0.00 H new ATOM 235 N GLY A 543 -2.669 8.125 10.890 1.00 0.00 N ATOM 236 CA GLY A 543 -1.679 9.078 10.423 1.00 0.00 C ATOM 237 C GLY A 543 -1.823 9.391 8.946 1.00 0.00 C ATOM 238 O GLY A 543 -2.112 10.527 8.571 1.00 0.00 O ATOM 0 H GLY A 543 -3.540 8.116 10.359 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -1.769 10.000 10.997 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -0.681 8.682 10.611 1.00 0.00 H new ATOM 242 N CYS A 544 -1.618 8.381 8.107 1.00 0.00 N ATOM 243 CA CYS A 544 -1.724 8.552 6.663 1.00 0.00 C ATOM 244 C CYS A 544 -3.169 8.392 6.201 1.00 0.00 C ATOM 245 O CYS A 544 -4.054 8.081 6.998 1.00 0.00 O ATOM 246 CB CYS A 544 -0.832 7.536 5.951 1.00 0.00 C ATOM 247 SG CYS A 544 -0.087 8.140 4.419 1.00 0.00 S ATOM 0 H CYS A 544 -1.377 7.435 8.403 1.00 0.00 H new ATOM 0 HA CYS A 544 -1.394 9.560 6.411 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -0.037 7.229 6.631 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.421 6.647 5.728 1.00 0.00 H new ATOM 252 N GLY A 545 -3.401 8.604 4.909 1.00 0.00 N ATOM 253 CA GLY A 545 -4.741 8.476 4.367 1.00 0.00 C ATOM 254 C GLY A 545 -4.779 8.645 2.860 1.00 0.00 C ATOM 255 O GLY A 545 -5.646 9.339 2.329 1.00 0.00 O ATOM 0 H GLY A 545 -2.686 8.862 4.229 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.143 7.498 4.629 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -5.389 9.221 4.829 1.00 0.00 H new ATOM 259 N LYS A 546 -3.838 8.009 2.170 1.00 0.00 N ATOM 260 CA LYS A 546 -3.770 8.094 0.715 1.00 0.00 C ATOM 261 C LYS A 546 -4.556 6.957 0.069 1.00 0.00 C ATOM 262 O LYS A 546 -5.251 6.204 0.751 1.00 0.00 O ATOM 263 CB LYS A 546 -2.314 8.058 0.246 1.00 0.00 C ATOM 264 CG LYS A 546 -1.626 6.724 0.489 1.00 0.00 C ATOM 265 CD LYS A 546 -0.197 6.911 0.974 1.00 0.00 C ATOM 266 CE LYS A 546 0.702 7.449 -0.128 1.00 0.00 C ATOM 267 NZ LYS A 546 1.502 8.619 0.330 1.00 0.00 N ATOM 0 H LYS A 546 -3.113 7.430 2.594 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.216 9.040 0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.279 8.286 -0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -1.757 8.843 0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -2.189 6.153 1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -1.625 6.141 -0.432 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.186 7.597 1.821 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.194 5.958 1.331 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.374 6.660 -0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.093 7.738 -0.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 2.102 8.956 -0.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 0.862 9.382 0.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 2.102 8.337 1.131 1.00 0.00 H new ATOM 281 N VAL A 547 -4.443 6.837 -1.251 1.00 0.00 N ATOM 282 CA VAL A 547 -5.146 5.791 -1.986 1.00 0.00 C ATOM 283 C VAL A 547 -4.435 5.462 -3.295 1.00 0.00 C ATOM 284 O VAL A 547 -3.933 6.351 -3.982 1.00 0.00 O ATOM 285 CB VAL A 547 -6.600 6.196 -2.297 1.00 0.00 C ATOM 286 CG1 VAL A 547 -7.359 5.033 -2.919 1.00 0.00 C ATOM 287 CG2 VAL A 547 -7.303 6.686 -1.039 1.00 0.00 C ATOM 0 H VAL A 547 -3.872 7.450 -1.832 1.00 0.00 H new ATOM 0 HA VAL A 547 -5.151 4.910 -1.345 1.00 0.00 H new ATOM 0 HB VAL A 547 -6.580 7.015 -3.016 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -8.383 5.339 -3.131 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -6.870 4.734 -3.846 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -7.368 4.192 -2.226 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -8.328 6.967 -1.281 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -7.311 5.891 -0.293 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -6.774 7.552 -0.640 1.00 0.00 H new ATOM 297 N TYR A 548 -4.402 4.177 -3.636 1.00 0.00 N ATOM 298 CA TYR A 548 -3.760 3.723 -4.864 1.00 0.00 C ATOM 299 C TYR A 548 -4.492 2.514 -5.438 1.00 0.00 C ATOM 300 O TYR A 548 -5.157 1.777 -4.711 1.00 0.00 O ATOM 301 CB TYR A 548 -2.295 3.367 -4.603 1.00 0.00 C ATOM 302 CG TYR A 548 -1.428 4.559 -4.264 1.00 0.00 C ATOM 303 CD1 TYR A 548 -1.484 5.722 -5.022 1.00 0.00 C ATOM 304 CD2 TYR A 548 -0.552 4.520 -3.186 1.00 0.00 C ATOM 305 CE1 TYR A 548 -0.692 6.812 -4.714 1.00 0.00 C ATOM 306 CE2 TYR A 548 0.242 5.606 -2.872 1.00 0.00 C ATOM 307 CZ TYR A 548 0.169 6.749 -3.639 1.00 0.00 C ATOM 308 OH TYR A 548 0.959 7.833 -3.330 1.00 0.00 O ATOM 0 H TYR A 548 -4.814 3.430 -3.077 1.00 0.00 H new ATOM 0 HA TYR A 548 -3.803 4.536 -5.589 1.00 0.00 H new ATOM 0 HB2 TYR A 548 -2.246 2.649 -3.784 1.00 0.00 H new ATOM 0 HB3 TYR A 548 -1.888 2.873 -5.485 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -2.157 5.775 -5.865 1.00 0.00 H new ATOM 0 HD2 TYR A 548 -0.491 3.626 -2.584 1.00 0.00 H new ATOM 0 HE1 TYR A 548 -0.747 7.709 -5.313 1.00 0.00 H new ATOM 0 HE2 TYR A 548 0.917 5.560 -2.030 1.00 0.00 H new ATOM 0 HH TYR A 548 0.502 8.658 -3.598 1.00 0.00 H new ATOM 318 N GLY A 549 -4.368 2.316 -6.747 1.00 0.00 N ATOM 319 CA GLY A 549 -5.028 1.196 -7.391 1.00 0.00 C ATOM 320 C GLY A 549 -4.124 -0.015 -7.530 1.00 0.00 C ATOM 321 O GLY A 549 -4.330 -0.852 -8.409 1.00 0.00 O ATOM 0 H GLY A 549 -3.823 2.910 -7.372 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -5.912 0.920 -6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -5.373 1.502 -8.379 1.00 0.00 H new ATOM 325 N LYS A 550 -3.122 -0.112 -6.661 1.00 0.00 N ATOM 326 CA LYS A 550 -2.189 -1.232 -6.696 1.00 0.00 C ATOM 327 C LYS A 550 -1.667 -1.556 -5.299 1.00 0.00 C ATOM 328 O LYS A 550 -1.146 -0.684 -4.604 1.00 0.00 O ATOM 329 CB LYS A 550 -1.019 -0.918 -7.631 1.00 0.00 C ATOM 330 CG LYS A 550 -0.342 0.410 -7.333 1.00 0.00 C ATOM 331 CD LYS A 550 -0.633 1.442 -8.411 1.00 0.00 C ATOM 332 CE LYS A 550 0.503 2.444 -8.544 1.00 0.00 C ATOM 333 NZ LYS A 550 0.560 3.044 -9.905 1.00 0.00 N ATOM 0 H LYS A 550 -2.936 0.570 -5.926 1.00 0.00 H new ATOM 0 HA LYS A 550 -2.724 -2.104 -7.072 1.00 0.00 H new ATOM 0 HB2 LYS A 550 -0.281 -1.717 -7.557 1.00 0.00 H new ATOM 0 HB3 LYS A 550 -1.379 -0.910 -8.660 1.00 0.00 H new ATOM 0 HG2 LYS A 550 -0.684 0.785 -6.368 1.00 0.00 H new ATOM 0 HG3 LYS A 550 0.735 0.260 -7.253 1.00 0.00 H new ATOM 0 HD2 LYS A 550 -0.789 0.939 -9.365 1.00 0.00 H new ATOM 0 HD3 LYS A 550 -1.558 1.968 -8.173 1.00 0.00 H new ATOM 0 HE2 LYS A 550 0.378 3.235 -7.804 1.00 0.00 H new ATOM 0 HE3 LYS A 550 1.450 1.950 -8.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 1.348 3.721 -9.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 0.705 2.293 -10.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 -0.333 3.538 -10.104 1.00 0.00 H new ATOM 347 N THR A 551 -1.807 -2.815 -4.897 1.00 0.00 N ATOM 348 CA THR A 551 -1.347 -3.255 -3.584 1.00 0.00 C ATOM 349 C THR A 551 0.177 -3.278 -3.525 1.00 0.00 C ATOM 350 O THR A 551 0.769 -3.046 -2.472 1.00 0.00 O ATOM 351 CB THR A 551 -1.904 -4.642 -3.262 1.00 0.00 C ATOM 352 OG1 THR A 551 -1.423 -5.603 -4.185 1.00 0.00 O ATOM 353 CG2 THR A 551 -3.416 -4.700 -3.285 1.00 0.00 C ATOM 0 H THR A 551 -2.235 -3.549 -5.461 1.00 0.00 H new ATOM 0 HA THR A 551 -1.712 -2.546 -2.841 1.00 0.00 H new ATOM 0 HB THR A 551 -1.563 -4.862 -2.250 1.00 0.00 H new ATOM 0 HG1 THR A 551 -1.789 -6.484 -3.961 1.00 0.00 H new ATOM 0 HG21 THR A 551 -3.745 -5.712 -3.048 1.00 0.00 H new ATOM 0 HG22 THR A 551 -3.818 -4.006 -2.547 1.00 0.00 H new ATOM 0 HG23 THR A 551 -3.776 -4.424 -4.276 1.00 0.00 H new ATOM 361 N SER A 552 0.807 -3.551 -4.665 1.00 0.00 N ATOM 362 CA SER A 552 2.263 -3.593 -4.739 1.00 0.00 C ATOM 363 C SER A 552 2.861 -2.283 -4.237 1.00 0.00 C ATOM 364 O SER A 552 3.979 -2.253 -3.726 1.00 0.00 O ATOM 365 CB SER A 552 2.718 -3.863 -6.175 1.00 0.00 C ATOM 366 OG SER A 552 2.916 -5.249 -6.397 1.00 0.00 O ATOM 0 H SER A 552 0.333 -3.746 -5.547 1.00 0.00 H new ATOM 0 HA SER A 552 2.615 -4.404 -4.102 1.00 0.00 H new ATOM 0 HB2 SER A 552 1.972 -3.483 -6.873 1.00 0.00 H new ATOM 0 HB3 SER A 552 3.644 -3.324 -6.373 1.00 0.00 H new ATOM 0 HG SER A 552 3.205 -5.394 -7.322 1.00 0.00 H new ATOM 372 N HIS A 553 2.098 -1.203 -4.370 1.00 0.00 N ATOM 373 CA HIS A 553 2.545 0.104 -3.912 1.00 0.00 C ATOM 374 C HIS A 553 2.450 0.187 -2.393 1.00 0.00 C ATOM 375 O HIS A 553 3.192 0.932 -1.752 1.00 0.00 O ATOM 376 CB HIS A 553 1.706 1.212 -4.554 1.00 0.00 C ATOM 377 CG HIS A 553 2.508 2.407 -4.967 1.00 0.00 C ATOM 378 ND1 HIS A 553 1.968 3.655 -5.186 1.00 0.00 N ATOM 379 CD2 HIS A 553 3.839 2.529 -5.202 1.00 0.00 C ATOM 380 CE1 HIS A 553 2.964 4.478 -5.540 1.00 0.00 C ATOM 381 NE2 HIS A 553 4.120 3.844 -5.564 1.00 0.00 N ATOM 0 H HIS A 553 1.169 -1.209 -4.791 1.00 0.00 H new ATOM 0 HA HIS A 553 3.585 0.240 -4.209 1.00 0.00 H new ATOM 0 HB2 HIS A 553 1.194 0.809 -5.428 1.00 0.00 H new ATOM 0 HB3 HIS A 553 0.936 1.527 -3.850 1.00 0.00 H new ATOM 0 HD1 HIS A 553 0.984 3.908 -5.095 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.565 1.733 -5.121 1.00 0.00 H new ATOM 0 HE1 HIS A 553 2.837 5.524 -5.775 1.00 0.00 H new ATOM 389 N LEU A 554 1.533 -0.591 -1.823 1.00 0.00 N ATOM 390 CA LEU A 554 1.340 -0.618 -0.380 1.00 0.00 C ATOM 391 C LEU A 554 2.546 -1.245 0.310 1.00 0.00 C ATOM 392 O LEU A 554 2.938 -0.828 1.400 1.00 0.00 O ATOM 393 CB LEU A 554 0.074 -1.401 -0.025 1.00 0.00 C ATOM 394 CG LEU A 554 -0.512 -1.094 1.355 1.00 0.00 C ATOM 395 CD1 LEU A 554 -0.867 0.381 1.470 1.00 0.00 C ATOM 396 CD2 LEU A 554 -1.735 -1.960 1.616 1.00 0.00 C ATOM 0 H LEU A 554 0.912 -1.212 -2.342 1.00 0.00 H new ATOM 0 HA LEU A 554 1.230 0.409 -0.032 1.00 0.00 H new ATOM 0 HB2 LEU A 554 -0.685 -1.195 -0.779 1.00 0.00 H new ATOM 0 HB3 LEU A 554 0.297 -2.467 -0.079 1.00 0.00 H new ATOM 0 HG LEU A 554 0.241 -1.324 2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -1.282 0.579 2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 554 0.030 0.983 1.326 1.00 0.00 H new ATOM 0 HD13 LEU A 554 -1.603 0.638 0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 554 -2.140 -1.730 2.601 1.00 0.00 H new ATOM 0 HD22 LEU A 554 -2.491 -1.760 0.857 1.00 0.00 H new ATOM 0 HD23 LEU A 554 -1.451 -3.012 1.577 1.00 0.00 H new ATOM 408 N ARG A 555 3.131 -2.251 -0.334 1.00 0.00 N ATOM 409 CA ARG A 555 4.291 -2.937 0.218 1.00 0.00 C ATOM 410 C ARG A 555 5.487 -1.993 0.308 1.00 0.00 C ATOM 411 O ARG A 555 6.248 -2.028 1.275 1.00 0.00 O ATOM 412 CB ARG A 555 4.634 -4.175 -0.622 1.00 0.00 C ATOM 413 CG ARG A 555 5.268 -3.870 -1.973 1.00 0.00 C ATOM 414 CD ARG A 555 6.575 -4.624 -2.161 1.00 0.00 C ATOM 415 NE ARG A 555 7.122 -4.444 -3.504 1.00 0.00 N ATOM 416 CZ ARG A 555 8.026 -5.254 -4.051 1.00 0.00 C ATOM 417 NH1 ARG A 555 8.490 -6.297 -3.374 1.00 0.00 N ATOM 418 NH2 ARG A 555 8.468 -5.019 -5.279 1.00 0.00 N ATOM 0 H ARG A 555 2.820 -2.608 -1.238 1.00 0.00 H new ATOM 0 HA ARG A 555 4.046 -3.266 1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 555 5.314 -4.808 -0.051 1.00 0.00 H new ATOM 0 HB3 ARG A 555 3.723 -4.751 -0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 555 4.575 -4.139 -2.770 1.00 0.00 H new ATOM 0 HG3 ARG A 555 5.450 -2.799 -2.057 1.00 0.00 H new ATOM 0 HD2 ARG A 555 7.301 -4.280 -1.425 1.00 0.00 H new ATOM 0 HD3 ARG A 555 6.411 -5.686 -1.975 1.00 0.00 H new ATOM 0 HE ARG A 555 6.792 -3.651 -4.055 1.00 0.00 H new ATOM 0 HH11 ARG A 555 8.154 -6.482 -2.429 1.00 0.00 H new ATOM 0 HH12 ARG A 555 9.183 -6.914 -3.799 1.00 0.00 H new ATOM 0 HH21 ARG A 555 8.115 -4.218 -5.803 1.00 0.00 H new ATOM 0 HH22 ARG A 555 9.161 -5.639 -5.699 1.00 0.00 H new ATOM 432 N ALA A 556 5.641 -1.145 -0.703 1.00 0.00 N ATOM 433 CA ALA A 556 6.732 -0.185 -0.737 1.00 0.00 C ATOM 434 C ALA A 556 6.452 0.980 0.202 1.00 0.00 C ATOM 435 O ALA A 556 7.363 1.529 0.820 1.00 0.00 O ATOM 436 CB ALA A 556 6.956 0.314 -2.158 1.00 0.00 C ATOM 0 H ALA A 556 5.020 -1.105 -1.511 1.00 0.00 H new ATOM 0 HA ALA A 556 7.640 -0.684 -0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 556 7.776 1.032 -2.166 1.00 0.00 H new ATOM 0 HB2 ALA A 556 7.204 -0.528 -2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 556 6.048 0.796 -2.522 1.00 0.00 H new ATOM 442 N HIS A 557 5.181 1.350 0.303 1.00 0.00 N ATOM 443 CA HIS A 557 4.769 2.445 1.164 1.00 0.00 C ATOM 444 C HIS A 557 4.782 2.012 2.627 1.00 0.00 C ATOM 445 O HIS A 557 5.036 2.819 3.522 1.00 0.00 O ATOM 446 CB HIS A 557 3.372 2.932 0.766 1.00 0.00 C ATOM 447 CG HIS A 557 2.771 3.900 1.738 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.487 4.883 2.384 1.00 0.00 N ATOM 449 CD2 HIS A 557 1.494 4.015 2.179 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.642 5.548 3.182 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.420 5.060 3.094 1.00 0.00 N ATOM 0 H HIS A 557 4.417 0.904 -0.204 1.00 0.00 H new ATOM 0 HA HIS A 557 5.476 3.266 1.043 1.00 0.00 H new ATOM 0 HB2 HIS A 557 3.427 3.404 -0.215 1.00 0.00 H new ATOM 0 HB3 HIS A 557 2.711 2.071 0.669 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.483 5.071 2.274 1.00 0.00 H new ATOM 0 HD2 HIS A 557 0.666 3.394 1.869 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.924 6.376 3.815 1.00 0.00 H new ATOM 459 N LEU A 558 4.505 0.733 2.864 1.00 0.00 N ATOM 460 CA LEU A 558 4.485 0.197 4.219 1.00 0.00 C ATOM 461 C LEU A 558 5.873 0.262 4.849 1.00 0.00 C ATOM 462 O LEU A 558 6.019 0.626 6.016 1.00 0.00 O ATOM 463 CB LEU A 558 3.979 -1.250 4.213 1.00 0.00 C ATOM 464 CG LEU A 558 2.544 -1.441 4.710 1.00 0.00 C ATOM 465 CD1 LEU A 558 2.209 -2.921 4.814 1.00 0.00 C ATOM 466 CD2 LEU A 558 2.346 -0.754 6.054 1.00 0.00 C ATOM 0 H LEU A 558 4.292 0.051 2.136 1.00 0.00 H new ATOM 0 HA LEU A 558 3.806 0.807 4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 558 4.049 -1.638 3.197 1.00 0.00 H new ATOM 0 HB3 LEU A 558 4.644 -1.853 4.831 1.00 0.00 H new ATOM 0 HG LEU A 558 1.867 -0.984 3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 558 1.185 -3.038 5.169 1.00 0.00 H new ATOM 0 HD12 LEU A 558 2.309 -3.386 3.833 1.00 0.00 H new ATOM 0 HD13 LEU A 558 2.893 -3.400 5.514 1.00 0.00 H new ATOM 0 HD21 LEU A 558 1.320 -0.901 6.390 1.00 0.00 H new ATOM 0 HD22 LEU A 558 3.032 -1.181 6.785 1.00 0.00 H new ATOM 0 HD23 LEU A 558 2.544 0.313 5.950 1.00 0.00 H new ATOM 478 N ARG A 559 6.889 -0.092 4.069 1.00 0.00 N ATOM 479 CA ARG A 559 8.265 -0.073 4.552 1.00 0.00 C ATOM 480 C ARG A 559 8.661 1.329 5.008 1.00 0.00 C ATOM 481 O ARG A 559 9.490 1.489 5.905 1.00 0.00 O ATOM 482 CB ARG A 559 9.222 -0.569 3.462 1.00 0.00 C ATOM 483 CG ARG A 559 9.325 0.360 2.262 1.00 0.00 C ATOM 484 CD ARG A 559 10.772 0.602 1.865 1.00 0.00 C ATOM 485 NE ARG A 559 11.413 1.605 2.713 1.00 0.00 N ATOM 486 CZ ARG A 559 12.732 1.747 2.826 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.552 0.956 2.147 1.00 0.00 N ATOM 488 NH2 ARG A 559 13.231 2.684 3.620 1.00 0.00 N ATOM 0 H ARG A 559 6.786 -0.395 3.101 1.00 0.00 H new ATOM 0 HA ARG A 559 8.334 -0.743 5.409 1.00 0.00 H new ATOM 0 HB2 ARG A 559 10.214 -0.699 3.895 1.00 0.00 H new ATOM 0 HB3 ARG A 559 8.892 -1.551 3.122 1.00 0.00 H new ATOM 0 HG2 ARG A 559 8.783 -0.071 1.420 1.00 0.00 H new ATOM 0 HG3 ARG A 559 8.847 1.311 2.495 1.00 0.00 H new ATOM 0 HD2 ARG A 559 11.327 -0.334 1.929 1.00 0.00 H new ATOM 0 HD3 ARG A 559 10.813 0.927 0.825 1.00 0.00 H new ATOM 0 HE ARG A 559 10.815 2.233 3.250 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.173 0.234 1.534 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.562 1.070 2.238 1.00 0.00 H new ATOM 0 HH21 ARG A 559 12.605 3.295 4.144 1.00 0.00 H new ATOM 0 HH22 ARG A 559 14.241 2.794 3.707 1.00 0.00 H new ATOM 502 N TRP A 560 8.061 2.341 4.389 1.00 0.00 N ATOM 503 CA TRP A 560 8.348 3.728 4.734 1.00 0.00 C ATOM 504 C TRP A 560 7.831 4.056 6.131 1.00 0.00 C ATOM 505 O TRP A 560 8.525 4.684 6.930 1.00 0.00 O ATOM 506 CB TRP A 560 7.716 4.672 3.709 1.00 0.00 C ATOM 507 CG TRP A 560 8.597 5.827 3.342 1.00 0.00 C ATOM 508 CD1 TRP A 560 8.714 7.013 4.008 1.00 0.00 C ATOM 509 CD2 TRP A 560 9.483 5.907 2.220 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.619 7.826 3.370 1.00 0.00 N ATOM 511 CE2 TRP A 560 10.105 7.169 2.270 1.00 0.00 C ATOM 512 CE3 TRP A 560 9.813 5.034 1.180 1.00 0.00 C ATOM 513 CZ2 TRP A 560 11.037 7.578 1.318 1.00 0.00 C ATOM 514 CZ3 TRP A 560 10.737 5.442 0.236 1.00 0.00 C ATOM 515 CH2 TRP A 560 11.340 6.703 0.311 1.00 0.00 C ATOM 0 H TRP A 560 7.372 2.226 3.645 1.00 0.00 H new ATOM 0 HA TRP A 560 9.429 3.864 4.723 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.474 4.109 2.808 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.776 5.054 4.108 1.00 0.00 H new ATOM 0 HD1 TRP A 560 8.174 7.274 4.906 1.00 0.00 H new ATOM 0 HE1 TRP A 560 9.886 8.765 3.666 1.00 0.00 H new ATOM 0 HE3 TRP A 560 9.355 4.058 1.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 11.503 8.551 1.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 10.998 4.776 -0.573 1.00 0.00 H new ATOM 0 HH2 TRP A 560 12.059 6.991 -0.441 1.00 0.00 H new ATOM 526 N HIS A 561 6.606 3.627 6.416 1.00 0.00 N ATOM 527 CA HIS A 561 5.991 3.873 7.715 1.00 0.00 C ATOM 528 C HIS A 561 6.824 3.261 8.837 1.00 0.00 C ATOM 529 O HIS A 561 6.948 3.838 9.917 1.00 0.00 O ATOM 530 CB HIS A 561 4.573 3.302 7.746 1.00 0.00 C ATOM 531 CG HIS A 561 3.537 4.244 7.215 1.00 0.00 C ATOM 532 ND1 HIS A 561 3.190 5.427 7.827 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.767 4.160 6.100 1.00 0.00 C ATOM 534 CE1 HIS A 561 2.241 6.012 7.084 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.948 5.283 6.024 1.00 0.00 N ATOM 0 H HIS A 561 6.019 3.107 5.764 1.00 0.00 H new ATOM 0 HA HIS A 561 5.945 4.951 7.869 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.548 2.381 7.163 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.319 3.037 8.772 1.00 0.00 H new ATOM 0 HD1 HIS A 561 3.585 5.793 8.693 1.00 0.00 H new ATOM 0 HD2 HIS A 561 2.787 3.350 5.385 1.00 0.00 H new ATOM 0 HE1 HIS A 561 1.776 6.957 7.322 1.00 0.00 H new ATOM 543 N THR A 562 7.394 2.090 8.572 1.00 0.00 N ATOM 544 CA THR A 562 8.217 1.400 9.560 1.00 0.00 C ATOM 545 C THR A 562 9.661 1.289 9.082 1.00 0.00 C ATOM 546 O THR A 562 9.988 0.438 8.255 1.00 0.00 O ATOM 547 CB THR A 562 7.652 0.007 9.841 1.00 0.00 C ATOM 548 OG1 THR A 562 7.363 -0.671 8.632 1.00 0.00 O ATOM 549 CG2 THR A 562 6.386 0.031 10.669 1.00 0.00 C ATOM 0 H THR A 562 7.302 1.599 7.683 1.00 0.00 H new ATOM 0 HA THR A 562 8.202 1.983 10.481 1.00 0.00 H new ATOM 0 HB THR A 562 8.427 -0.510 10.407 1.00 0.00 H new ATOM 0 HG1 THR A 562 8.118 -0.576 8.015 1.00 0.00 H new ATOM 0 HG21 THR A 562 6.038 -0.989 10.832 1.00 0.00 H new ATOM 0 HG22 THR A 562 6.589 0.503 11.630 1.00 0.00 H new ATOM 0 HG23 THR A 562 5.617 0.597 10.142 1.00 0.00 H new ATOM 557 N GLY A 563 10.521 2.155 9.608 1.00 0.00 N ATOM 558 CA GLY A 563 11.920 2.138 9.224 1.00 0.00 C ATOM 559 C GLY A 563 12.374 3.457 8.629 1.00 0.00 C ATOM 560 O GLY A 563 12.547 3.571 7.415 1.00 0.00 O ATOM 0 H GLY A 563 10.274 2.869 10.294 1.00 0.00 H new ATOM 0 HA2 GLY A 563 12.530 1.907 10.097 1.00 0.00 H new ATOM 0 HA3 GLY A 563 12.085 1.340 8.500 1.00 0.00 H new ATOM 564 N GLU A 564 12.567 4.455 9.485 1.00 0.00 N ATOM 565 CA GLU A 564 13.002 5.773 9.037 1.00 0.00 C ATOM 566 C GLU A 564 14.186 6.264 9.863 1.00 0.00 C ATOM 567 O GLU A 564 15.252 6.561 9.324 1.00 0.00 O ATOM 568 CB GLU A 564 11.849 6.773 9.131 1.00 0.00 C ATOM 569 CG GLU A 564 10.572 6.294 8.461 1.00 0.00 C ATOM 570 CD GLU A 564 9.502 5.899 9.459 1.00 0.00 C ATOM 571 OE1 GLU A 564 8.884 6.805 10.057 1.00 0.00 O ATOM 572 OE2 GLU A 564 9.281 4.683 9.643 1.00 0.00 O ATOM 0 H GLU A 564 12.429 4.376 10.493 1.00 0.00 H new ATOM 0 HA GLU A 564 13.317 5.690 7.997 1.00 0.00 H new ATOM 0 HB2 GLU A 564 11.643 6.979 10.181 1.00 0.00 H new ATOM 0 HB3 GLU A 564 12.157 7.714 8.676 1.00 0.00 H new ATOM 0 HG2 GLU A 564 10.187 7.083 7.815 1.00 0.00 H new ATOM 0 HG3 GLU A 564 10.800 5.441 7.822 1.00 0.00 H new ATOM 579 N ARG A 565 13.992 6.348 11.175 1.00 0.00 N ATOM 580 CA ARG A 565 15.044 6.804 12.076 1.00 0.00 C ATOM 581 C ARG A 565 15.252 5.811 13.216 1.00 0.00 C ATOM 582 O ARG A 565 16.299 5.130 13.222 1.00 0.00 O ATOM 583 CB ARG A 565 14.699 8.184 12.641 1.00 0.00 C ATOM 584 CG ARG A 565 15.370 9.329 11.899 1.00 0.00 C ATOM 585 CD ARG A 565 15.998 10.326 12.861 1.00 0.00 C ATOM 586 NE ARG A 565 16.889 11.260 12.176 1.00 0.00 N ATOM 587 CZ ARG A 565 17.822 11.982 12.793 1.00 0.00 C ATOM 588 NH1 ARG A 565 17.988 11.881 14.106 1.00 0.00 N ATOM 589 NH2 ARG A 565 18.591 12.806 12.095 1.00 0.00 N ATOM 590 OXT ARG A 565 14.366 5.723 14.092 1.00 0.00 O ATOM 0 H ARG A 565 13.116 6.106 11.638 1.00 0.00 H new ATOM 0 HA ARG A 565 15.971 6.875 11.506 1.00 0.00 H new ATOM 0 HB2 ARG A 565 13.618 8.322 12.605 1.00 0.00 H new ATOM 0 HB3 ARG A 565 14.991 8.221 13.691 1.00 0.00 H new ATOM 0 HG2 ARG A 565 16.136 8.933 11.233 1.00 0.00 H new ATOM 0 HG3 ARG A 565 14.636 9.838 11.274 1.00 0.00 H new ATOM 0 HD2 ARG A 565 15.212 10.883 13.371 1.00 0.00 H new ATOM 0 HD3 ARG A 565 16.556 9.788 13.627 1.00 0.00 H new ATOM 0 HE ARG A 565 16.790 11.365 11.166 1.00 0.00 H new ATOM 0 HH11 ARG A 565 17.399 11.248 14.647 1.00 0.00 H new ATOM 0 HH12 ARG A 565 18.704 12.436 14.574 1.00 0.00 H new ATOM 0 HH21 ARG A 565 18.468 12.887 11.086 1.00 0.00 H new ATOM 0 HH22 ARG A 565 19.306 13.359 12.567 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 0.563 5.920 4.690 1.00 0.00 ZN