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+ 180:sc= 0 (180deg=0) USER MOD Single : A 533 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0522) 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= -3.48 X(o=-3.5,f=-3.5!) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 546 LYS NZ :NH3+ 176:sc= 0.126 (180deg=0.123) USER MOD Single : A 548 TYR OH : rot 30:sc= -0.0551 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 HD1:sc= -0.0974 K(o=-0.097,f=-1) USER MOD Single : A 562 THR OG1 : rot 65:sc= -0.0523! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.120 -17.743 -11.298 1.00 0.00 N ATOM 2 CA MET A 1 -11.886 -17.892 -12.112 1.00 0.00 C ATOM 3 C MET A 1 -11.705 -16.711 -13.061 1.00 0.00 C ATOM 4 O MET A 1 -10.746 -15.949 -12.942 1.00 0.00 O ATOM 5 CB MET A 1 -11.980 -19.197 -12.905 1.00 0.00 C ATOM 6 CG MET A 1 -10.631 -19.741 -13.345 1.00 0.00 C ATOM 7 SD MET A 1 -10.662 -21.520 -13.637 1.00 0.00 S ATOM 8 CE MET A 1 -9.959 -22.127 -12.105 1.00 0.00 C ATOM 0 H1 MET A 1 -13.217 -18.560 -10.662 1.00 0.00 H new ATOM 0 H2 MET A 1 -13.061 -16.871 -10.734 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.947 -17.693 -11.927 1.00 0.00 H new ATOM 0 HA MET A 1 -11.021 -17.916 -11.449 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.483 -19.947 -12.295 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.601 -19.033 -13.786 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.318 -19.232 -14.257 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.886 -19.515 -12.582 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.912 -23.216 -12.132 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.954 -21.723 -11.981 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.583 -21.812 -11.268 1.00 0.00 H new ATOM 20 N ASP A 530 -12.632 -16.568 -14.002 1.00 0.00 N ATOM 21 CA ASP A 530 -12.574 -15.480 -14.972 1.00 0.00 C ATOM 22 C ASP A 530 -12.936 -14.148 -14.320 1.00 0.00 C ATOM 23 O ASP A 530 -12.128 -13.219 -14.298 1.00 0.00 O ATOM 24 CB ASP A 530 -13.516 -15.763 -16.143 1.00 0.00 C ATOM 25 CG ASP A 530 -12.814 -16.455 -17.295 1.00 0.00 C ATOM 26 OD1 ASP A 530 -12.263 -15.749 -18.165 1.00 0.00 O ATOM 27 OD2 ASP A 530 -12.815 -17.704 -17.326 1.00 0.00 O ATOM 0 H ASP A 530 -13.432 -17.191 -14.114 1.00 0.00 H new ATOM 0 HA ASP A 530 -11.552 -15.413 -15.345 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -14.343 -16.384 -15.799 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -13.947 -14.825 -16.494 1.00 0.00 H new ATOM 32 N PRO A 531 -14.162 -14.034 -13.779 1.00 0.00 N ATOM 33 CA PRO A 531 -14.624 -12.805 -13.127 1.00 0.00 C ATOM 34 C PRO A 531 -13.949 -12.574 -11.780 1.00 0.00 C ATOM 35 O PRO A 531 -13.750 -13.510 -11.005 1.00 0.00 O ATOM 36 CB PRO A 531 -16.123 -13.046 -12.939 1.00 0.00 C ATOM 37 CG PRO A 531 -16.259 -14.527 -12.862 1.00 0.00 C ATOM 38 CD PRO A 531 -15.192 -15.091 -13.761 1.00 0.00 C ATOM 0 HA PRO A 531 -14.391 -11.918 -13.717 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -16.491 -12.567 -12.032 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -16.697 -12.638 -13.771 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -16.131 -14.877 -11.838 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -17.250 -14.845 -13.186 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -14.797 -16.030 -13.374 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -15.576 -15.294 -14.761 1.00 0.00 H new ATOM 46 N GLY A 532 -13.598 -11.321 -11.506 1.00 0.00 N ATOM 47 CA GLY A 532 -12.948 -10.990 -10.251 1.00 0.00 C ATOM 48 C GLY A 532 -12.815 -9.495 -10.043 1.00 0.00 C ATOM 49 O GLY A 532 -13.494 -8.707 -10.702 1.00 0.00 O ATOM 0 H GLY A 532 -13.752 -10.529 -12.131 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -13.517 -11.419 -9.426 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -11.958 -11.446 -10.227 1.00 0.00 H new ATOM 53 N LYS A 533 -11.938 -9.103 -9.124 1.00 0.00 N ATOM 54 CA LYS A 533 -11.717 -7.692 -8.830 1.00 0.00 C ATOM 55 C LYS A 533 -10.262 -7.437 -8.451 1.00 0.00 C ATOM 56 O LYS A 533 -9.550 -8.351 -8.034 1.00 0.00 O ATOM 57 CB LYS A 533 -12.641 -7.234 -7.699 1.00 0.00 C ATOM 58 CG LYS A 533 -13.920 -6.575 -8.187 1.00 0.00 C ATOM 59 CD LYS A 533 -15.092 -7.543 -8.162 1.00 0.00 C ATOM 60 CE LYS A 533 -16.379 -6.871 -8.612 1.00 0.00 C ATOM 61 NZ LYS A 533 -16.872 -5.887 -7.609 1.00 0.00 N ATOM 0 H LYS A 533 -11.369 -9.743 -8.570 1.00 0.00 H new ATOM 0 HA LYS A 533 -11.944 -7.119 -9.729 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -12.898 -8.094 -7.081 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -12.102 -6.533 -7.062 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -14.147 -5.712 -7.562 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -13.775 -6.204 -9.202 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -14.878 -8.392 -8.811 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -15.219 -7.936 -7.153 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -16.212 -6.366 -9.564 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -17.144 -7.629 -8.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -17.823 -5.564 -7.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -16.911 -6.336 -6.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -16.226 -5.072 -7.576 1.00 0.00 H new ATOM 75 N LYS A 534 -9.826 -6.190 -8.597 1.00 0.00 N ATOM 76 CA LYS A 534 -8.456 -5.816 -8.270 1.00 0.00 C ATOM 77 C LYS A 534 -8.392 -5.121 -6.913 1.00 0.00 C ATOM 78 O LYS A 534 -9.133 -4.173 -6.654 1.00 0.00 O ATOM 79 CB LYS A 534 -7.880 -4.903 -9.356 1.00 0.00 C ATOM 80 CG LYS A 534 -6.617 -5.449 -10.002 1.00 0.00 C ATOM 81 CD LYS A 534 -6.921 -6.137 -11.324 1.00 0.00 C ATOM 82 CE LYS A 534 -5.829 -7.124 -11.704 1.00 0.00 C ATOM 83 NZ LYS A 534 -6.391 -8.424 -12.161 1.00 0.00 N ATOM 0 H LYS A 534 -10.402 -5.421 -8.940 1.00 0.00 H new ATOM 0 HA LYS A 534 -7.858 -6.726 -8.219 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -8.635 -4.748 -10.127 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -7.663 -3.927 -8.921 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -5.911 -4.635 -10.168 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -6.137 -6.155 -9.325 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -7.875 -6.659 -11.253 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -7.025 -5.388 -12.109 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -5.213 -6.697 -12.495 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -5.177 -7.292 -10.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -5.615 -9.069 -12.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -6.959 -8.844 -11.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -6.993 -8.268 -12.994 1.00 0.00 H new ATOM 97 N LYS A 535 -7.503 -5.601 -6.049 1.00 0.00 N ATOM 98 CA LYS A 535 -7.343 -5.026 -4.719 1.00 0.00 C ATOM 99 C LYS A 535 -6.281 -3.931 -4.722 1.00 0.00 C ATOM 100 O LYS A 535 -5.097 -4.201 -4.921 1.00 0.00 O ATOM 101 CB LYS A 535 -6.965 -6.115 -3.713 1.00 0.00 C ATOM 102 CG LYS A 535 -8.001 -7.221 -3.595 1.00 0.00 C ATOM 103 CD LYS A 535 -8.935 -6.988 -2.419 1.00 0.00 C ATOM 104 CE LYS A 535 -10.062 -8.007 -2.392 1.00 0.00 C ATOM 105 NZ LYS A 535 -11.120 -7.639 -1.411 1.00 0.00 N ATOM 0 H LYS A 535 -6.883 -6.386 -6.246 1.00 0.00 H new ATOM 0 HA LYS A 535 -8.295 -4.583 -4.426 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.010 -6.553 -4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.820 -5.659 -2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.581 -7.277 -4.516 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.498 -8.181 -3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -8.371 -7.044 -1.488 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -9.353 -5.983 -2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -10.501 -8.089 -3.386 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -9.659 -8.988 -2.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -11.870 -8.359 -1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -10.707 -7.586 -0.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -11.523 -6.715 -1.666 1.00 0.00 H new ATOM 119 N GLN A 536 -6.714 -2.694 -4.500 1.00 0.00 N ATOM 120 CA GLN A 536 -5.799 -1.558 -4.476 1.00 0.00 C ATOM 121 C GLN A 536 -4.910 -1.602 -3.238 1.00 0.00 C ATOM 122 O GLN A 536 -5.349 -2.002 -2.160 1.00 0.00 O ATOM 123 CB GLN A 536 -6.582 -0.244 -4.508 1.00 0.00 C ATOM 124 CG GLN A 536 -7.525 -0.127 -5.695 1.00 0.00 C ATOM 125 CD GLN A 536 -7.894 1.310 -6.007 1.00 0.00 C ATOM 126 OE1 GLN A 536 -8.770 1.892 -5.366 1.00 0.00 O ATOM 127 NE2 GLN A 536 -7.225 1.891 -6.997 1.00 0.00 N ATOM 0 H GLN A 536 -7.691 -2.453 -4.334 1.00 0.00 H new ATOM 0 HA GLN A 536 -5.164 -1.617 -5.360 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -7.157 -0.151 -3.587 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -5.878 0.588 -4.530 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -7.058 -0.577 -6.571 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -8.433 -0.695 -5.491 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -6.507 1.371 -7.501 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -7.429 2.857 -7.253 1.00 0.00 H new ATOM 136 N HIS A 537 -3.657 -1.190 -3.400 1.00 0.00 N ATOM 137 CA HIS A 537 -2.705 -1.183 -2.295 1.00 0.00 C ATOM 138 C HIS A 537 -2.802 0.115 -1.500 1.00 0.00 C ATOM 139 O HIS A 537 -2.258 1.144 -1.903 1.00 0.00 O ATOM 140 CB HIS A 537 -1.281 -1.369 -2.821 1.00 0.00 C ATOM 141 CG HIS A 537 -1.118 -2.575 -3.693 1.00 0.00 C ATOM 142 ND1 HIS A 537 -2.035 -3.599 -3.767 1.00 0.00 N ATOM 143 CD2 HIS A 537 -0.114 -2.910 -4.543 1.00 0.00 C ATOM 144 CE1 HIS A 537 -1.571 -4.505 -4.638 1.00 0.00 C ATOM 145 NE2 HIS A 537 -0.408 -4.134 -5.138 1.00 0.00 N ATOM 0 H HIS A 537 -3.277 -0.857 -4.286 1.00 0.00 H new ATOM 0 HA HIS A 537 -2.951 -2.012 -1.631 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -0.992 -0.482 -3.384 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -0.597 -1.447 -1.976 1.00 0.00 H new ATOM 0 HD2 HIS A 537 0.772 -2.321 -4.728 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -2.083 -5.420 -4.897 1.00 0.00 H new ATOM 0 HE2 HIS A 537 0.159 -4.639 -5.819 1.00 0.00 H new ATOM 153 N ILE A 538 -3.498 0.059 -0.369 1.00 0.00 N ATOM 154 CA ILE A 538 -3.667 1.229 0.485 1.00 0.00 C ATOM 155 C ILE A 538 -2.963 1.036 1.824 1.00 0.00 C ATOM 156 O ILE A 538 -2.846 -0.085 2.319 1.00 0.00 O ATOM 157 CB ILE A 538 -5.157 1.530 0.738 1.00 0.00 C ATOM 158 CG1 ILE A 538 -5.926 1.573 -0.585 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.313 2.844 1.490 1.00 0.00 C ATOM 160 CD1 ILE A 538 -7.276 0.893 -0.521 1.00 0.00 C ATOM 0 H ILE A 538 -3.954 -0.785 -0.023 1.00 0.00 H new ATOM 0 HA ILE A 538 -3.219 2.073 -0.040 1.00 0.00 H new ATOM 0 HB ILE A 538 -5.573 0.731 1.352 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -6.065 2.613 -0.881 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -5.325 1.098 -1.361 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.371 3.042 1.661 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -4.797 2.779 2.448 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -4.883 3.654 0.901 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -7.765 0.962 -1.493 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -7.143 -0.156 -0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -7.895 1.382 0.231 1.00 0.00 H new ATOM 172 N CYS A 539 -2.495 2.135 2.405 1.00 0.00 N ATOM 173 CA CYS A 539 -1.802 2.086 3.686 1.00 0.00 C ATOM 174 C CYS A 539 -2.725 1.578 4.789 1.00 0.00 C ATOM 175 O CYS A 539 -3.590 2.309 5.272 1.00 0.00 O ATOM 176 CB CYS A 539 -1.264 3.470 4.055 1.00 0.00 C ATOM 177 SG CYS A 539 0.262 3.434 5.024 1.00 0.00 S ATOM 0 H CYS A 539 -2.583 3.071 2.009 1.00 0.00 H new ATOM 0 HA CYS A 539 -0.967 1.393 3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -1.087 4.035 3.140 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.027 4.006 4.619 1.00 0.00 H new ATOM 182 N HIS A 540 -2.533 0.324 5.185 1.00 0.00 N ATOM 183 CA HIS A 540 -3.346 -0.280 6.234 1.00 0.00 C ATOM 184 C HIS A 540 -3.244 0.525 7.526 1.00 0.00 C ATOM 185 O HIS A 540 -4.189 0.580 8.313 1.00 0.00 O ATOM 186 CB HIS A 540 -2.906 -1.724 6.482 1.00 0.00 C ATOM 187 CG HIS A 540 -3.727 -2.735 5.742 1.00 0.00 C ATOM 188 ND1 HIS A 540 -3.461 -3.146 4.455 1.00 0.00 N ATOM 189 CD2 HIS A 540 -4.828 -3.425 6.136 1.00 0.00 C ATOM 190 CE1 HIS A 540 -4.389 -4.052 4.113 1.00 0.00 C ATOM 191 NE2 HIS A 540 -5.241 -4.257 5.099 1.00 0.00 N ATOM 0 H HIS A 540 -1.821 -0.294 4.795 1.00 0.00 H new ATOM 0 HA HIS A 540 -4.385 -0.278 5.904 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -1.861 -1.832 6.190 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -2.962 -1.934 7.550 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -5.307 -3.342 7.100 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -4.433 -4.549 3.155 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -6.038 -4.894 5.101 1.00 0.00 H new ATOM 199 N ILE A 541 -2.089 1.149 7.735 1.00 0.00 N ATOM 200 CA ILE A 541 -1.857 1.955 8.928 1.00 0.00 C ATOM 201 C ILE A 541 -2.772 3.175 8.948 1.00 0.00 C ATOM 202 O ILE A 541 -3.294 3.589 7.912 1.00 0.00 O ATOM 203 CB ILE A 541 -0.390 2.423 9.011 1.00 0.00 C ATOM 204 CG1 ILE A 541 0.560 1.234 8.856 1.00 0.00 C ATOM 205 CG2 ILE A 541 -0.134 3.144 10.326 1.00 0.00 C ATOM 206 CD1 ILE A 541 1.830 1.570 8.104 1.00 0.00 C ATOM 0 H ILE A 541 -1.298 1.112 7.092 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.077 1.324 9.789 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.204 3.121 8.195 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.822 0.857 9.845 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.041 0.430 8.335 1.00 0.00 H new ATOM 0 HG21 ILE A 541 0.906 3.467 10.367 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -0.787 4.014 10.397 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.337 2.468 11.157 1.00 0.00 H new ATOM 0 HD11 ILE A 541 2.456 0.681 8.032 1.00 0.00 H new ATOM 0 HD12 ILE A 541 1.578 1.919 7.103 1.00 0.00 H new ATOM 0 HD13 ILE A 541 2.371 2.353 8.636 1.00 0.00 H new ATOM 218 N GLN A 542 -2.964 3.747 10.133 1.00 0.00 N ATOM 219 CA GLN A 542 -3.814 4.916 10.289 1.00 0.00 C ATOM 220 C GLN A 542 -3.006 6.207 10.174 1.00 0.00 C ATOM 221 O GLN A 542 -3.281 7.184 10.870 1.00 0.00 O ATOM 222 CB GLN A 542 -4.534 4.869 11.638 1.00 0.00 C ATOM 223 CG GLN A 542 -3.596 4.953 12.831 1.00 0.00 C ATOM 224 CD GLN A 542 -4.336 4.970 14.154 1.00 0.00 C ATOM 225 OE1 GLN A 542 -4.281 5.951 14.896 1.00 0.00 O ATOM 226 NE2 GLN A 542 -5.032 3.881 14.457 1.00 0.00 N ATOM 0 H GLN A 542 -2.540 3.416 11.000 1.00 0.00 H new ATOM 0 HA GLN A 542 -4.552 4.904 9.487 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -5.247 5.692 11.689 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -5.108 3.945 11.702 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -2.913 4.104 12.812 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -2.988 5.854 12.748 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -5.050 3.091 13.812 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -5.549 3.834 15.335 1.00 0.00 H new ATOM 235 N GLY A 543 -2.011 6.205 9.292 1.00 0.00 N ATOM 236 CA GLY A 543 -1.185 7.383 9.105 1.00 0.00 C ATOM 237 C GLY A 543 -1.610 8.198 7.900 1.00 0.00 C ATOM 238 O GLY A 543 -2.093 9.321 8.041 1.00 0.00 O ATOM 0 H GLY A 543 -1.763 5.409 8.704 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -1.236 8.006 9.998 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -0.145 7.080 8.987 1.00 0.00 H new ATOM 242 N CYS A 544 -1.431 7.631 6.711 1.00 0.00 N ATOM 243 CA CYS A 544 -1.802 8.310 5.476 1.00 0.00 C ATOM 244 C CYS A 544 -2.995 7.624 4.818 1.00 0.00 C ATOM 245 O CYS A 544 -3.630 6.755 5.416 1.00 0.00 O ATOM 246 CB CYS A 544 -0.613 8.343 4.512 1.00 0.00 C ATOM 247 SG CYS A 544 -0.138 6.723 3.864 1.00 0.00 S ATOM 0 H CYS A 544 -1.031 6.702 6.577 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.087 9.333 5.720 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -0.856 8.999 3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 544 0.243 8.782 5.024 1.00 0.00 H new ATOM 252 N GLY A 545 -3.296 8.019 3.585 1.00 0.00 N ATOM 253 CA GLY A 545 -4.411 7.431 2.869 1.00 0.00 C ATOM 254 C GLY A 545 -4.220 7.477 1.367 1.00 0.00 C ATOM 255 O GLY A 545 -5.159 7.762 0.623 1.00 0.00 O ATOM 0 H GLY A 545 -2.787 8.737 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -4.537 6.396 3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -5.328 7.959 3.133 1.00 0.00 H new ATOM 259 N LYS A 546 -3.000 7.197 0.920 1.00 0.00 N ATOM 260 CA LYS A 546 -2.686 7.209 -0.503 1.00 0.00 C ATOM 261 C LYS A 546 -3.058 5.880 -1.153 1.00 0.00 C ATOM 262 O LYS A 546 -3.702 5.034 -0.533 1.00 0.00 O ATOM 263 CB LYS A 546 -1.198 7.498 -0.714 1.00 0.00 C ATOM 264 CG LYS A 546 -0.285 6.391 -0.211 1.00 0.00 C ATOM 265 CD LYS A 546 0.863 6.946 0.618 1.00 0.00 C ATOM 266 CE LYS A 546 1.945 7.549 -0.263 1.00 0.00 C ATOM 267 NZ LYS A 546 2.967 8.283 0.534 1.00 0.00 N ATOM 0 H LYS A 546 -2.213 6.959 1.523 1.00 0.00 H new ATOM 0 HA LYS A 546 -3.272 7.998 -0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -1.014 7.654 -1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -0.942 8.428 -0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -0.862 5.688 0.390 1.00 0.00 H new ATOM 0 HG3 LYS A 546 0.114 5.834 -1.059 1.00 0.00 H new ATOM 0 HD2 LYS A 546 0.485 7.705 1.303 1.00 0.00 H new ATOM 0 HD3 LYS A 546 1.291 6.150 1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 546 2.430 6.758 -0.834 1.00 0.00 H new ATOM 0 HE3 LYS A 546 1.490 8.229 -0.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 3.722 8.621 -0.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 2.521 9.095 1.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 3.372 7.646 1.249 1.00 0.00 H new ATOM 281 N VAL A 547 -2.646 5.702 -2.404 1.00 0.00 N ATOM 282 CA VAL A 547 -2.936 4.474 -3.136 1.00 0.00 C ATOM 283 C VAL A 547 -1.698 3.964 -3.865 1.00 0.00 C ATOM 284 O VAL A 547 -0.757 4.719 -4.114 1.00 0.00 O ATOM 285 CB VAL A 547 -4.070 4.683 -4.156 1.00 0.00 C ATOM 286 CG1 VAL A 547 -4.494 3.355 -4.764 1.00 0.00 C ATOM 287 CG2 VAL A 547 -5.255 5.380 -3.503 1.00 0.00 C ATOM 0 H VAL A 547 -2.111 6.392 -2.932 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.252 3.734 -2.401 1.00 0.00 H new ATOM 0 HB VAL A 547 -3.698 5.321 -4.958 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -5.296 3.523 -5.482 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -3.643 2.899 -5.270 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -4.847 2.690 -3.976 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.046 5.519 -4.240 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -5.628 4.770 -2.680 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -4.940 6.351 -3.121 1.00 0.00 H new ATOM 297 N TYR A 548 -1.703 2.679 -4.203 1.00 0.00 N ATOM 298 CA TYR A 548 -0.578 2.069 -4.902 1.00 0.00 C ATOM 299 C TYR A 548 -1.017 0.816 -5.654 1.00 0.00 C ATOM 300 O TYR A 548 -2.006 0.178 -5.293 1.00 0.00 O ATOM 301 CB TYR A 548 0.534 1.719 -3.913 1.00 0.00 C ATOM 302 CG TYR A 548 1.443 2.882 -3.588 1.00 0.00 C ATOM 303 CD1 TYR A 548 2.141 3.544 -4.590 1.00 0.00 C ATOM 304 CD2 TYR A 548 1.603 3.319 -2.278 1.00 0.00 C ATOM 305 CE1 TYR A 548 2.973 4.607 -4.297 1.00 0.00 C ATOM 306 CE2 TYR A 548 2.433 4.382 -1.977 1.00 0.00 C ATOM 307 CZ TYR A 548 3.116 5.022 -2.990 1.00 0.00 C ATOM 308 OH TYR A 548 3.943 6.081 -2.694 1.00 0.00 O ATOM 0 H TYR A 548 -2.473 2.040 -4.004 1.00 0.00 H new ATOM 0 HA TYR A 548 -0.199 2.791 -5.626 1.00 0.00 H new ATOM 0 HB2 TYR A 548 0.086 1.350 -2.990 1.00 0.00 H new ATOM 0 HB3 TYR A 548 1.132 0.905 -4.324 1.00 0.00 H new ATOM 0 HD1 TYR A 548 2.031 3.222 -5.615 1.00 0.00 H new ATOM 0 HD2 TYR A 548 1.070 2.820 -1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 548 3.509 5.111 -5.088 1.00 0.00 H new ATOM 0 HE2 TYR A 548 2.546 4.710 -0.954 1.00 0.00 H new ATOM 0 HH TYR A 548 3.967 6.700 -3.454 1.00 0.00 H new ATOM 318 N GLY A 549 -0.275 0.469 -6.701 1.00 0.00 N ATOM 319 CA GLY A 549 -0.603 -0.706 -7.487 1.00 0.00 C ATOM 320 C GLY A 549 0.396 -1.831 -7.298 1.00 0.00 C ATOM 321 O GLY A 549 0.060 -3.003 -7.471 1.00 0.00 O ATOM 0 H GLY A 549 0.548 0.981 -7.019 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -1.597 -1.058 -7.211 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -0.643 -0.434 -8.542 1.00 0.00 H new ATOM 325 N LYS A 550 1.628 -1.476 -6.945 1.00 0.00 N ATOM 326 CA LYS A 550 2.679 -2.466 -6.735 1.00 0.00 C ATOM 327 C LYS A 550 3.203 -2.412 -5.303 1.00 0.00 C ATOM 328 O LYS A 550 3.398 -1.333 -4.744 1.00 0.00 O ATOM 329 CB LYS A 550 3.828 -2.236 -7.719 1.00 0.00 C ATOM 330 CG LYS A 550 4.680 -3.471 -7.963 1.00 0.00 C ATOM 331 CD LYS A 550 3.837 -4.649 -8.424 1.00 0.00 C ATOM 332 CE LYS A 550 4.702 -5.784 -8.946 1.00 0.00 C ATOM 333 NZ LYS A 550 4.082 -7.114 -8.697 1.00 0.00 N ATOM 0 H LYS A 550 1.923 -0.511 -6.798 1.00 0.00 H new ATOM 0 HA LYS A 550 2.252 -3.454 -6.908 1.00 0.00 H new ATOM 0 HB2 LYS A 550 3.418 -1.895 -8.670 1.00 0.00 H new ATOM 0 HB3 LYS A 550 4.464 -1.436 -7.341 1.00 0.00 H new ATOM 0 HG2 LYS A 550 5.438 -3.249 -8.714 1.00 0.00 H new ATOM 0 HG3 LYS A 550 5.208 -3.737 -7.047 1.00 0.00 H new ATOM 0 HD2 LYS A 550 3.227 -5.007 -7.595 1.00 0.00 H new ATOM 0 HD3 LYS A 550 3.152 -4.323 -9.207 1.00 0.00 H new ATOM 0 HE2 LYS A 550 4.865 -5.654 -10.016 1.00 0.00 H new ATOM 0 HE3 LYS A 550 5.681 -5.744 -8.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 4.703 -7.861 -9.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 3.950 -7.249 -7.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 3.159 -7.162 -9.175 1.00 0.00 H new ATOM 347 N THR A 551 3.430 -3.583 -4.716 1.00 0.00 N ATOM 348 CA THR A 551 3.933 -3.669 -3.349 1.00 0.00 C ATOM 349 C THR A 551 5.323 -3.050 -3.240 1.00 0.00 C ATOM 350 O THR A 551 5.713 -2.559 -2.181 1.00 0.00 O ATOM 351 CB THR A 551 3.974 -5.127 -2.889 1.00 0.00 C ATOM 352 OG1 THR A 551 4.661 -5.931 -3.832 1.00 0.00 O ATOM 353 CG2 THR A 551 2.601 -5.730 -2.686 1.00 0.00 C ATOM 0 H THR A 551 3.274 -4.485 -5.165 1.00 0.00 H new ATOM 0 HA THR A 551 3.255 -3.111 -2.704 1.00 0.00 H new ATOM 0 HB THR A 551 4.492 -5.112 -1.930 1.00 0.00 H new ATOM 0 HG1 THR A 551 4.678 -6.860 -3.519 1.00 0.00 H new ATOM 0 HG21 THR A 551 2.703 -6.765 -2.360 1.00 0.00 H new ATOM 0 HG22 THR A 551 2.063 -5.162 -1.927 1.00 0.00 H new ATOM 0 HG23 THR A 551 2.047 -5.698 -3.624 1.00 0.00 H new ATOM 361 N SER A 552 6.067 -3.074 -4.342 1.00 0.00 N ATOM 362 CA SER A 552 7.412 -2.510 -4.368 1.00 0.00 C ATOM 363 C SER A 552 7.397 -1.055 -3.914 1.00 0.00 C ATOM 364 O SER A 552 8.377 -0.555 -3.363 1.00 0.00 O ATOM 365 CB SER A 552 8.002 -2.613 -5.776 1.00 0.00 C ATOM 366 OG SER A 552 9.414 -2.493 -5.749 1.00 0.00 O ATOM 0 H SER A 552 5.761 -3.478 -5.228 1.00 0.00 H new ATOM 0 HA SER A 552 8.035 -3.081 -3.679 1.00 0.00 H new ATOM 0 HB2 SER A 552 7.724 -3.568 -6.221 1.00 0.00 H new ATOM 0 HB3 SER A 552 7.580 -1.832 -6.408 1.00 0.00 H new ATOM 0 HG SER A 552 9.766 -2.564 -6.661 1.00 0.00 H new ATOM 372 N HIS A 553 6.275 -0.382 -4.145 1.00 0.00 N ATOM 373 CA HIS A 553 6.127 1.014 -3.754 1.00 0.00 C ATOM 374 C HIS A 553 5.905 1.130 -2.250 1.00 0.00 C ATOM 375 O HIS A 553 6.265 2.134 -1.635 1.00 0.00 O ATOM 376 CB HIS A 553 4.959 1.655 -4.506 1.00 0.00 C ATOM 377 CG HIS A 553 5.234 1.883 -5.960 1.00 0.00 C ATOM 378 ND1 HIS A 553 5.597 0.888 -6.839 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.190 3.028 -6.688 1.00 0.00 C ATOM 380 CE1 HIS A 553 5.759 1.446 -8.047 1.00 0.00 C ATOM 381 NE2 HIS A 553 5.524 2.743 -8.009 1.00 0.00 N ATOM 0 H HIS A 553 5.455 -0.781 -4.601 1.00 0.00 H new ATOM 0 HA HIS A 553 7.046 1.541 -4.012 1.00 0.00 H new ATOM 0 HB2 HIS A 553 4.080 1.017 -4.407 1.00 0.00 H new ATOM 0 HB3 HIS A 553 4.716 2.608 -4.037 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.936 4.005 -6.303 1.00 0.00 H new ATOM 0 HE1 HIS A 553 6.045 0.904 -8.936 1.00 0.00 H new ATOM 0 HE2 HIS A 553 5.576 3.401 -8.787 1.00 0.00 H new ATOM 389 N LEU A 554 5.309 0.095 -1.662 1.00 0.00 N ATOM 390 CA LEU A 554 5.041 0.082 -0.230 1.00 0.00 C ATOM 391 C LEU A 554 6.338 0.192 0.566 1.00 0.00 C ATOM 392 O LEU A 554 6.373 0.806 1.632 1.00 0.00 O ATOM 393 CB LEU A 554 4.291 -1.196 0.162 1.00 0.00 C ATOM 394 CG LEU A 554 2.877 -0.976 0.703 1.00 0.00 C ATOM 395 CD1 LEU A 554 1.863 -0.997 -0.430 1.00 0.00 C ATOM 396 CD2 LEU A 554 2.535 -2.029 1.746 1.00 0.00 C ATOM 0 H LEU A 554 5.004 -0.743 -2.156 1.00 0.00 H new ATOM 0 HA LEU A 554 4.417 0.944 0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 554 4.233 -1.847 -0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 554 4.874 -1.725 0.916 1.00 0.00 H new ATOM 0 HG LEU A 554 2.839 0.004 1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 554 0.863 -0.839 -0.026 1.00 0.00 H new ATOM 0 HD12 LEU A 554 2.096 -0.205 -1.142 1.00 0.00 H new ATOM 0 HD13 LEU A 554 1.902 -1.962 -0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.526 -1.857 2.120 1.00 0.00 H new ATOM 0 HD22 LEU A 554 2.591 -3.020 1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 554 3.243 -1.966 2.572 1.00 0.00 H new ATOM 408 N ARG A 555 7.402 -0.409 0.041 1.00 0.00 N ATOM 409 CA ARG A 555 8.698 -0.377 0.706 1.00 0.00 C ATOM 410 C ARG A 555 9.209 1.057 0.826 1.00 0.00 C ATOM 411 O ARG A 555 9.642 1.484 1.897 1.00 0.00 O ATOM 412 CB ARG A 555 9.705 -1.264 -0.046 1.00 0.00 C ATOM 413 CG ARG A 555 10.591 -0.524 -1.041 1.00 0.00 C ATOM 414 CD ARG A 555 11.689 -1.425 -1.582 1.00 0.00 C ATOM 415 NE ARG A 555 12.907 -1.344 -0.779 1.00 0.00 N ATOM 416 CZ ARG A 555 13.861 -2.273 -0.782 1.00 0.00 C ATOM 417 NH1 ARG A 555 13.743 -3.353 -1.544 1.00 0.00 N ATOM 418 NH2 ARG A 555 14.936 -2.121 -0.020 1.00 0.00 N ATOM 0 H ARG A 555 7.391 -0.922 -0.840 1.00 0.00 H new ATOM 0 HA ARG A 555 8.582 -0.773 1.715 1.00 0.00 H new ATOM 0 HB2 ARG A 555 10.342 -1.765 0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 555 9.157 -2.042 -0.578 1.00 0.00 H new ATOM 0 HG2 ARG A 555 9.983 -0.153 -1.866 1.00 0.00 H new ATOM 0 HG3 ARG A 555 11.037 0.345 -0.557 1.00 0.00 H new ATOM 0 HD2 ARG A 555 11.335 -2.456 -1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 555 11.914 -1.145 -2.611 1.00 0.00 H new ATOM 0 HE ARG A 555 13.034 -0.528 -0.181 1.00 0.00 H new ATOM 0 HH11 ARG A 555 12.918 -3.475 -2.132 1.00 0.00 H new ATOM 0 HH12 ARG A 555 14.477 -4.061 -1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 555 15.032 -1.293 0.568 1.00 0.00 H new ATOM 0 HH22 ARG A 555 15.667 -2.832 -0.022 1.00 0.00 H new ATOM 432 N ALA A 556 9.153 1.796 -0.278 1.00 0.00 N ATOM 433 CA ALA A 556 9.606 3.181 -0.294 1.00 0.00 C ATOM 434 C ALA A 556 8.771 4.037 0.651 1.00 0.00 C ATOM 435 O ALA A 556 9.279 4.969 1.274 1.00 0.00 O ATOM 436 CB ALA A 556 9.550 3.740 -1.708 1.00 0.00 C ATOM 0 H ALA A 556 8.798 1.458 -1.173 1.00 0.00 H new ATOM 0 HA ALA A 556 10.640 3.206 0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.891 4.775 -1.704 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.194 3.148 -2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.525 3.698 -2.076 1.00 0.00 H new ATOM 442 N HIS A 557 7.487 3.712 0.751 1.00 0.00 N ATOM 443 CA HIS A 557 6.579 4.446 1.618 1.00 0.00 C ATOM 444 C HIS A 557 6.787 4.053 3.079 1.00 0.00 C ATOM 445 O HIS A 557 6.759 4.902 3.970 1.00 0.00 O ATOM 446 CB HIS A 557 5.126 4.188 1.202 1.00 0.00 C ATOM 447 CG HIS A 557 4.116 4.717 2.173 1.00 0.00 C ATOM 448 ND1 HIS A 557 4.164 5.981 2.719 1.00 0.00 N ATOM 449 CD2 HIS A 557 3.018 4.121 2.704 1.00 0.00 C ATOM 450 CE1 HIS A 557 3.119 6.110 3.548 1.00 0.00 C ATOM 451 NE2 HIS A 557 2.392 5.009 3.574 1.00 0.00 N ATOM 0 H HIS A 557 7.053 2.943 0.240 1.00 0.00 H new ATOM 0 HA HIS A 557 6.793 5.510 1.516 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.951 4.642 0.227 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.976 3.115 1.085 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.869 6.692 2.526 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.683 3.118 2.486 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.900 6.999 4.120 1.00 0.00 H new ATOM 459 N LEU A 558 6.993 2.762 3.315 1.00 0.00 N ATOM 460 CA LEU A 558 7.203 2.256 4.667 1.00 0.00 C ATOM 461 C LEU A 558 8.440 2.887 5.301 1.00 0.00 C ATOM 462 O LEU A 558 8.408 3.316 6.454 1.00 0.00 O ATOM 463 CB LEU A 558 7.340 0.731 4.649 1.00 0.00 C ATOM 464 CG LEU A 558 6.256 -0.023 5.421 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.981 -0.115 4.597 1.00 0.00 C ATOM 466 CD2 LEU A 558 6.746 -1.411 5.808 1.00 0.00 C ATOM 0 H LEU A 558 7.019 2.047 2.588 1.00 0.00 H new ATOM 0 HA LEU A 558 6.335 2.527 5.268 1.00 0.00 H new ATOM 0 HB2 LEU A 558 7.330 0.392 3.613 1.00 0.00 H new ATOM 0 HB3 LEU A 558 8.312 0.463 5.062 1.00 0.00 H new ATOM 0 HG LEU A 558 6.034 0.530 6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 558 4.221 -0.655 5.162 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.621 0.889 4.371 1.00 0.00 H new ATOM 0 HD13 LEU A 558 5.186 -0.645 3.667 1.00 0.00 H new ATOM 0 HD21 LEU A 558 5.962 -1.934 6.357 1.00 0.00 H new ATOM 0 HD22 LEU A 558 6.995 -1.973 4.908 1.00 0.00 H new ATOM 0 HD23 LEU A 558 7.632 -1.322 6.437 1.00 0.00 H new ATOM 478 N ARG A 559 9.528 2.940 4.540 1.00 0.00 N ATOM 479 CA ARG A 559 10.773 3.520 5.030 1.00 0.00 C ATOM 480 C ARG A 559 10.572 4.976 5.436 1.00 0.00 C ATOM 481 O ARG A 559 11.249 5.480 6.333 1.00 0.00 O ATOM 482 CB ARG A 559 11.864 3.421 3.962 1.00 0.00 C ATOM 483 CG ARG A 559 11.461 4.017 2.623 1.00 0.00 C ATOM 484 CD ARG A 559 12.601 3.953 1.620 1.00 0.00 C ATOM 485 NE ARG A 559 12.414 4.893 0.518 1.00 0.00 N ATOM 486 CZ ARG A 559 12.685 6.194 0.599 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.147 6.714 1.729 1.00 0.00 N ATOM 488 NH2 ARG A 559 12.492 6.978 -0.453 1.00 0.00 N ATOM 0 H ARG A 559 9.573 2.589 3.583 1.00 0.00 H new ATOM 0 HA ARG A 559 11.085 2.956 5.909 1.00 0.00 H new ATOM 0 HB2 ARG A 559 12.759 3.928 4.321 1.00 0.00 H new ATOM 0 HB3 ARG A 559 12.127 2.373 3.819 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.598 3.480 2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 559 11.155 5.054 2.762 1.00 0.00 H new ATOM 0 HD2 ARG A 559 13.542 4.170 2.126 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.679 2.941 1.224 1.00 0.00 H new ATOM 0 HE ARG A 559 12.055 4.532 -0.366 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.296 6.116 2.542 1.00 0.00 H new ATOM 0 HH12 ARG A 559 13.353 7.711 1.785 1.00 0.00 H new ATOM 0 HH21 ARG A 559 12.136 6.584 -1.324 1.00 0.00 H new ATOM 0 HH22 ARG A 559 12.700 7.975 -0.391 1.00 0.00 H new ATOM 502 N TRP A 560 9.636 5.648 4.773 1.00 0.00 N ATOM 503 CA TRP A 560 9.345 7.046 5.068 1.00 0.00 C ATOM 504 C TRP A 560 8.662 7.184 6.425 1.00 0.00 C ATOM 505 O TRP A 560 8.841 8.182 7.123 1.00 0.00 O ATOM 506 CB TRP A 560 8.463 7.648 3.971 1.00 0.00 C ATOM 507 CG TRP A 560 8.987 8.946 3.435 1.00 0.00 C ATOM 508 CD1 TRP A 560 9.443 10.008 4.161 1.00 0.00 C ATOM 509 CD2 TRP A 560 9.109 9.318 2.058 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.842 11.018 3.319 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.646 10.619 2.023 1.00 0.00 C ATOM 512 CE3 TRP A 560 8.816 8.677 0.850 1.00 0.00 C ATOM 513 CZ2 TRP A 560 9.896 11.289 0.828 1.00 0.00 C ATOM 514 CZ3 TRP A 560 9.065 9.344 -0.335 1.00 0.00 C ATOM 515 CH2 TRP A 560 9.600 10.638 -0.338 1.00 0.00 C ATOM 0 H TRP A 560 9.066 5.247 4.028 1.00 0.00 H new ATOM 0 HA TRP A 560 10.289 7.590 5.102 1.00 0.00 H new ATOM 0 HB2 TRP A 560 8.375 6.934 3.152 1.00 0.00 H new ATOM 0 HB3 TRP A 560 7.459 7.805 4.366 1.00 0.00 H new ATOM 0 HD1 TRP A 560 9.484 10.049 5.239 1.00 0.00 H new ATOM 0 HE1 TRP A 560 10.222 11.918 3.611 1.00 0.00 H new ATOM 0 HE3 TRP A 560 8.403 7.679 0.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 10.309 12.287 0.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 8.843 8.859 -1.274 1.00 0.00 H new ATOM 0 HH2 TRP A 560 9.783 11.132 -1.281 1.00 0.00 H new ATOM 526 N HIS A 561 7.879 6.175 6.793 1.00 0.00 N ATOM 527 CA HIS A 561 7.169 6.182 8.068 1.00 0.00 C ATOM 528 C HIS A 561 8.132 5.943 9.227 1.00 0.00 C ATOM 529 O HIS A 561 7.911 6.426 10.337 1.00 0.00 O ATOM 530 CB HIS A 561 6.075 5.112 8.073 1.00 0.00 C ATOM 531 CG HIS A 561 4.759 5.595 7.545 1.00 0.00 C ATOM 532 ND1 HIS A 561 4.023 6.606 8.124 1.00 0.00 N ATOM 533 CD2 HIS A 561 4.045 5.183 6.467 1.00 0.00 C ATOM 534 CE1 HIS A 561 2.909 6.770 7.397 1.00 0.00 C ATOM 535 NE2 HIS A 561 2.874 5.931 6.379 1.00 0.00 N ATOM 0 H HIS A 561 7.720 5.342 6.227 1.00 0.00 H new ATOM 0 HA HIS A 561 6.710 7.163 8.194 1.00 0.00 H new ATOM 0 HB2 HIS A 561 6.407 4.263 7.476 1.00 0.00 H new ATOM 0 HB3 HIS A 561 5.937 4.750 9.092 1.00 0.00 H new ATOM 0 HD1 HIS A 561 4.280 7.135 8.957 1.00 0.00 H new ATOM 0 HD2 HIS A 561 4.339 4.399 5.785 1.00 0.00 H new ATOM 0 HE1 HIS A 561 2.139 7.495 7.616 1.00 0.00 H new ATOM 543 N THR A 562 9.200 5.195 8.958 1.00 0.00 N ATOM 544 CA THR A 562 10.206 4.883 9.973 1.00 0.00 C ATOM 545 C THR A 562 9.567 4.239 11.204 1.00 0.00 C ATOM 546 O THR A 562 9.521 3.014 11.318 1.00 0.00 O ATOM 547 CB THR A 562 10.983 6.143 10.374 1.00 0.00 C ATOM 548 OG1 THR A 562 10.229 7.313 10.111 1.00 0.00 O ATOM 549 CG2 THR A 562 12.307 6.282 9.653 1.00 0.00 C ATOM 0 H THR A 562 9.392 4.792 8.041 1.00 0.00 H new ATOM 0 HA THR A 562 10.904 4.168 9.539 1.00 0.00 H new ATOM 0 HB THR A 562 11.173 6.032 11.442 1.00 0.00 H new ATOM 0 HG1 THR A 562 9.435 7.326 10.685 1.00 0.00 H new ATOM 0 HG21 THR A 562 12.806 7.193 9.982 1.00 0.00 H new ATOM 0 HG22 THR A 562 12.937 5.421 9.879 1.00 0.00 H new ATOM 0 HG23 THR A 562 12.133 6.331 8.578 1.00 0.00 H new ATOM 557 N GLY A 563 9.076 5.066 12.123 1.00 0.00 N ATOM 558 CA GLY A 563 8.451 4.550 13.326 1.00 0.00 C ATOM 559 C GLY A 563 6.944 4.447 13.198 1.00 0.00 C ATOM 560 O GLY A 563 6.431 3.571 12.501 1.00 0.00 O ATOM 0 H GLY A 563 9.100 6.083 12.055 1.00 0.00 H new ATOM 0 HA2 GLY A 563 8.861 3.566 13.551 1.00 0.00 H new ATOM 0 HA3 GLY A 563 8.698 5.198 14.167 1.00 0.00 H new ATOM 564 N GLU A 564 6.232 5.344 13.872 1.00 0.00 N ATOM 565 CA GLU A 564 4.774 5.351 13.831 1.00 0.00 C ATOM 566 C GLU A 564 4.208 4.039 14.365 1.00 0.00 C ATOM 567 O GLU A 564 4.951 3.101 14.650 1.00 0.00 O ATOM 568 CB GLU A 564 4.286 5.588 12.401 1.00 0.00 C ATOM 569 CG GLU A 564 4.329 7.047 11.977 1.00 0.00 C ATOM 570 CD GLU A 564 3.035 7.779 12.276 1.00 0.00 C ATOM 571 OE1 GLU A 564 1.956 7.212 12.005 1.00 0.00 O ATOM 572 OE2 GLU A 564 3.102 8.919 12.782 1.00 0.00 O ATOM 0 H GLU A 564 6.641 6.076 14.453 1.00 0.00 H new ATOM 0 HA GLU A 564 4.420 6.162 14.467 1.00 0.00 H new ATOM 0 HB2 GLU A 564 4.897 5.001 11.716 1.00 0.00 H new ATOM 0 HB3 GLU A 564 3.263 5.222 12.310 1.00 0.00 H new ATOM 0 HG2 GLU A 564 5.151 7.546 12.489 1.00 0.00 H new ATOM 0 HG3 GLU A 564 4.537 7.105 10.909 1.00 0.00 H new ATOM 579 N ARG A 565 2.886 3.982 14.497 1.00 0.00 N ATOM 580 CA ARG A 565 2.219 2.785 14.997 1.00 0.00 C ATOM 581 C ARG A 565 1.938 1.805 13.863 1.00 0.00 C ATOM 582 O ARG A 565 2.021 0.582 14.105 1.00 0.00 O ATOM 583 CB ARG A 565 0.912 3.161 15.697 1.00 0.00 C ATOM 584 CG ARG A 565 0.242 1.994 16.405 1.00 0.00 C ATOM 585 CD ARG A 565 0.920 1.677 17.729 1.00 0.00 C ATOM 586 NE ARG A 565 -0.034 1.624 18.835 1.00 0.00 N ATOM 587 CZ ARG A 565 -0.526 2.702 19.442 1.00 0.00 C ATOM 588 NH1 ARG A 565 -0.163 3.917 19.050 1.00 0.00 N ATOM 589 NH2 ARG A 565 -1.385 2.565 20.443 1.00 0.00 N ATOM 590 OXT ARG A 565 1.639 2.268 12.742 1.00 0.00 O ATOM 0 H ARG A 565 2.256 4.750 14.265 1.00 0.00 H new ATOM 0 HA ARG A 565 2.882 2.302 15.714 1.00 0.00 H new ATOM 0 HB2 ARG A 565 1.112 3.949 16.423 1.00 0.00 H new ATOM 0 HB3 ARG A 565 0.221 3.574 14.961 1.00 0.00 H new ATOM 0 HG2 ARG A 565 -0.808 2.229 16.580 1.00 0.00 H new ATOM 0 HG3 ARG A 565 0.269 1.114 15.762 1.00 0.00 H new ATOM 0 HD2 ARG A 565 1.438 0.721 17.651 1.00 0.00 H new ATOM 0 HD3 ARG A 565 1.676 2.433 17.939 1.00 0.00 H new ATOM 0 HE ARG A 565 -0.341 0.707 19.161 1.00 0.00 H new ATOM 0 HH11 ARG A 565 0.496 4.029 18.280 1.00 0.00 H new ATOM 0 HH12 ARG A 565 -0.543 4.739 19.519 1.00 0.00 H new ATOM 0 HH21 ARG A 565 -1.669 1.634 20.748 1.00 0.00 H new ATOM 0 HH22 ARG A 565 -1.762 3.391 20.908 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 1.307 5.498 5.194 1.00 0.00 ZN