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+ 167:sc= 0.107 (180deg=0.0841) 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= -0.227 K(o=-0.23,f=-0.79) USER MOD Single : A 537 HIS : no HD1:sc= -2.05 K(o=-2.1,f=-5.9!) USER MOD Single : A 540 HIS : no HD1:sc= -6.52! C(o=-6.5!,f=-5.9!) USER MOD Single : A 542 GLN : amide:sc= -0.178 K(o=-0.18,f=-0.84) USER MOD Single : A 546 LYS NZ :NH3+ 148:sc= -0.039 (180deg=-1.73!) USER MOD Single : A 548 TYR OH : rot 180:sc= 0 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= -0.212 X(o=-0.21,f=-0.44) USER MOD Single : A 562 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.770 -12.540 -17.796 1.00 0.00 N ATOM 2 CA MET A 1 -17.298 -11.152 -17.728 1.00 0.00 C ATOM 3 C MET A 1 -16.731 -10.405 -16.524 1.00 0.00 C ATOM 4 O MET A 1 -16.198 -9.304 -16.660 1.00 0.00 O ATOM 5 CB MET A 1 -18.825 -11.217 -17.640 1.00 0.00 C ATOM 6 CG MET A 1 -19.528 -10.191 -18.514 1.00 0.00 C ATOM 7 SD MET A 1 -21.141 -9.714 -17.864 1.00 0.00 S ATOM 8 CE MET A 1 -21.442 -8.203 -18.778 1.00 0.00 C ATOM 0 H1 MET A 1 -17.172 -13.024 -18.624 1.00 0.00 H new ATOM 0 H2 MET A 1 -15.734 -12.514 -17.880 1.00 0.00 H new ATOM 0 H3 MET A 1 -17.034 -13.055 -16.932 1.00 0.00 H new ATOM 0 HA MET A 1 -16.995 -10.608 -18.623 1.00 0.00 H new ATOM 0 HB2 MET A 1 -19.155 -12.215 -17.928 1.00 0.00 H new ATOM 0 HB3 MET A 1 -19.128 -11.068 -16.604 1.00 0.00 H new ATOM 0 HG2 MET A 1 -18.900 -9.305 -18.604 1.00 0.00 H new ATOM 0 HG3 MET A 1 -19.651 -10.598 -19.518 1.00 0.00 H new ATOM 0 HE1 MET A 1 -22.406 -7.787 -18.485 1.00 0.00 H new ATOM 0 HE2 MET A 1 -20.654 -7.482 -18.559 1.00 0.00 H new ATOM 0 HE3 MET A 1 -21.450 -8.419 -19.846 1.00 0.00 H new ATOM 20 N ASP A 530 -16.850 -11.012 -15.347 1.00 0.00 N ATOM 21 CA ASP A 530 -16.349 -10.404 -14.120 1.00 0.00 C ATOM 22 C ASP A 530 -14.885 -10.776 -13.888 1.00 0.00 C ATOM 23 O ASP A 530 -14.528 -11.954 -13.906 1.00 0.00 O ATOM 24 CB ASP A 530 -17.195 -10.849 -12.925 1.00 0.00 C ATOM 25 CG ASP A 530 -17.221 -9.813 -11.818 1.00 0.00 C ATOM 26 OD1 ASP A 530 -16.133 -9.380 -11.385 1.00 0.00 O ATOM 27 OD2 ASP A 530 -18.330 -9.437 -11.384 1.00 0.00 O ATOM 0 H ASP A 530 -17.289 -11.924 -15.218 1.00 0.00 H new ATOM 0 HA ASP A 530 -16.419 -9.321 -14.224 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -18.214 -11.047 -13.258 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -16.800 -11.786 -12.533 1.00 0.00 H new ATOM 32 N PRO A 531 -14.011 -9.775 -13.664 1.00 0.00 N ATOM 33 CA PRO A 531 -12.584 -10.016 -13.429 1.00 0.00 C ATOM 34 C PRO A 531 -12.343 -11.012 -12.300 1.00 0.00 C ATOM 35 O PRO A 531 -11.768 -12.080 -12.512 1.00 0.00 O ATOM 36 CB PRO A 531 -12.045 -8.635 -13.045 1.00 0.00 C ATOM 37 CG PRO A 531 -12.997 -7.671 -13.662 1.00 0.00 C ATOM 38 CD PRO A 531 -14.343 -8.338 -13.624 1.00 0.00 C ATOM 0 HA PRO A 531 -12.097 -10.450 -14.302 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -12.004 -8.513 -11.963 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -11.033 -8.487 -13.421 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -13.012 -6.730 -13.111 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -12.706 -7.436 -14.686 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -14.896 -8.078 -12.721 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -14.962 -8.044 -14.472 1.00 0.00 H new ATOM 46 N GLY A 532 -12.787 -10.655 -11.099 1.00 0.00 N ATOM 47 CA GLY A 532 -12.610 -11.529 -9.954 1.00 0.00 C ATOM 48 C GLY A 532 -12.291 -10.762 -8.685 1.00 0.00 C ATOM 49 O GLY A 532 -13.126 -10.659 -7.787 1.00 0.00 O ATOM 0 H GLY A 532 -13.266 -9.777 -10.898 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -13.517 -12.114 -9.803 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -11.806 -12.235 -10.160 1.00 0.00 H new ATOM 53 N LYS A 533 -11.078 -10.224 -8.611 1.00 0.00 N ATOM 54 CA LYS A 533 -10.649 -9.463 -7.444 1.00 0.00 C ATOM 55 C LYS A 533 -9.701 -8.338 -7.847 1.00 0.00 C ATOM 56 O LYS A 533 -8.843 -8.515 -8.711 1.00 0.00 O ATOM 57 CB LYS A 533 -9.966 -10.384 -6.431 1.00 0.00 C ATOM 58 CG LYS A 533 -10.292 -10.046 -4.985 1.00 0.00 C ATOM 59 CD LYS A 533 -9.095 -10.272 -4.076 1.00 0.00 C ATOM 60 CE LYS A 533 -9.066 -9.269 -2.934 1.00 0.00 C ATOM 61 NZ LYS A 533 -8.199 -8.099 -3.244 1.00 0.00 N ATOM 0 H LYS A 533 -10.375 -10.301 -9.346 1.00 0.00 H new ATOM 0 HA LYS A 533 -11.533 -9.021 -6.984 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -10.263 -11.414 -6.631 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -8.887 -10.330 -6.574 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -10.611 -9.006 -4.916 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -11.128 -10.659 -4.647 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -9.129 -11.284 -3.672 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -8.176 -10.191 -4.656 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -10.079 -8.925 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -8.705 -9.759 -2.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -8.374 -7.344 -2.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -7.200 -8.386 -3.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -8.416 -7.749 -4.199 1.00 0.00 H new ATOM 75 N LYS A 534 -9.863 -7.179 -7.216 1.00 0.00 N ATOM 76 CA LYS A 534 -9.022 -6.025 -7.509 1.00 0.00 C ATOM 77 C LYS A 534 -7.713 -6.093 -6.729 1.00 0.00 C ATOM 78 O LYS A 534 -7.711 -6.093 -5.498 1.00 0.00 O ATOM 79 CB LYS A 534 -9.763 -4.729 -7.172 1.00 0.00 C ATOM 80 CG LYS A 534 -11.139 -4.632 -7.810 1.00 0.00 C ATOM 81 CD LYS A 534 -12.241 -4.965 -6.815 1.00 0.00 C ATOM 82 CE LYS A 534 -13.429 -4.029 -6.967 1.00 0.00 C ATOM 83 NZ LYS A 534 -14.566 -4.430 -6.092 1.00 0.00 N ATOM 0 H LYS A 534 -10.569 -7.015 -6.499 1.00 0.00 H new ATOM 0 HA LYS A 534 -8.790 -6.037 -8.574 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -9.867 -4.651 -6.090 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -9.160 -3.881 -7.497 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -11.291 -3.625 -8.199 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -11.196 -5.313 -8.659 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -12.567 -5.995 -6.962 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -11.850 -4.896 -5.800 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -13.124 -3.012 -6.722 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -13.756 -4.022 -8.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -15.357 -3.767 -6.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -14.874 -5.391 -6.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -14.262 -4.412 -5.098 1.00 0.00 H new ATOM 97 N LYS A 535 -6.601 -6.150 -7.455 1.00 0.00 N ATOM 98 CA LYS A 535 -5.284 -6.217 -6.831 1.00 0.00 C ATOM 99 C LYS A 535 -4.813 -4.831 -6.403 1.00 0.00 C ATOM 100 O LYS A 535 -4.461 -3.999 -7.239 1.00 0.00 O ATOM 101 CB LYS A 535 -4.271 -6.837 -7.795 1.00 0.00 C ATOM 102 CG LYS A 535 -4.219 -8.355 -7.730 1.00 0.00 C ATOM 103 CD LYS A 535 -5.336 -8.988 -8.545 1.00 0.00 C ATOM 104 CE LYS A 535 -6.031 -10.098 -7.772 1.00 0.00 C ATOM 105 NZ LYS A 535 -5.315 -11.399 -7.899 1.00 0.00 N ATOM 0 H LYS A 535 -6.585 -6.151 -8.475 1.00 0.00 H new ATOM 0 HA LYS A 535 -5.362 -6.845 -5.943 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -4.517 -6.534 -8.812 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -3.281 -6.438 -7.574 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -3.255 -8.703 -8.101 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -4.297 -8.678 -6.692 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -6.064 -8.225 -8.821 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -4.928 -9.390 -9.473 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.096 -9.821 -6.720 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -7.052 -10.209 -8.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -5.821 -12.128 -7.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -5.275 -11.677 -8.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -4.348 -11.301 -7.528 1.00 0.00 H new ATOM 119 N GLN A 536 -4.811 -4.589 -5.096 1.00 0.00 N ATOM 120 CA GLN A 536 -4.384 -3.303 -4.558 1.00 0.00 C ATOM 121 C GLN A 536 -3.709 -3.478 -3.201 1.00 0.00 C ATOM 122 O GLN A 536 -3.964 -4.450 -2.491 1.00 0.00 O ATOM 123 CB GLN A 536 -5.580 -2.358 -4.428 1.00 0.00 C ATOM 124 CG GLN A 536 -6.311 -2.119 -5.738 1.00 0.00 C ATOM 125 CD GLN A 536 -7.216 -0.904 -5.687 1.00 0.00 C ATOM 126 OE1 GLN A 536 -7.798 -0.591 -4.648 1.00 0.00 O ATOM 127 NE2 GLN A 536 -7.340 -0.210 -6.813 1.00 0.00 N ATOM 0 H GLN A 536 -5.100 -5.266 -4.390 1.00 0.00 H new ATOM 0 HA GLN A 536 -3.662 -2.870 -5.250 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -6.280 -2.769 -3.701 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -5.236 -1.402 -4.034 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -5.582 -1.991 -6.538 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -6.904 -2.999 -5.985 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -6.840 -0.505 -7.651 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -7.936 0.618 -6.839 1.00 0.00 H new ATOM 136 N HIS A 537 -2.847 -2.530 -2.848 1.00 0.00 N ATOM 137 CA HIS A 537 -2.136 -2.578 -1.576 1.00 0.00 C ATOM 138 C HIS A 537 -2.585 -1.446 -0.658 1.00 0.00 C ATOM 139 O HIS A 537 -2.213 -0.289 -0.854 1.00 0.00 O ATOM 140 CB HIS A 537 -0.626 -2.494 -1.809 1.00 0.00 C ATOM 141 CG HIS A 537 -0.137 -3.402 -2.895 1.00 0.00 C ATOM 142 ND1 HIS A 537 -0.796 -4.543 -3.296 1.00 0.00 N ATOM 143 CD2 HIS A 537 0.973 -3.317 -3.672 1.00 0.00 C ATOM 144 CE1 HIS A 537 -0.082 -5.105 -4.280 1.00 0.00 C ATOM 145 NE2 HIS A 537 1.001 -4.399 -4.547 1.00 0.00 N ATOM 0 H HIS A 537 -2.624 -1.719 -3.425 1.00 0.00 H new ATOM 0 HA HIS A 537 -2.370 -3.527 -1.093 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -0.362 -1.467 -2.059 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -0.109 -2.739 -0.881 1.00 0.00 H new ATOM 0 HD2 HIS A 537 1.716 -2.535 -3.620 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -0.357 -6.017 -4.789 1.00 0.00 H new ATOM 0 HE2 HIS A 537 1.712 -4.604 -5.249 1.00 0.00 H new ATOM 153 N ILE A 538 -3.390 -1.788 0.343 1.00 0.00 N ATOM 154 CA ILE A 538 -3.892 -0.801 1.291 1.00 0.00 C ATOM 155 C ILE A 538 -2.973 -0.682 2.502 1.00 0.00 C ATOM 156 O ILE A 538 -2.293 -1.639 2.873 1.00 0.00 O ATOM 157 CB ILE A 538 -5.312 -1.156 1.773 1.00 0.00 C ATOM 158 CG1 ILE A 538 -6.201 -1.533 0.587 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.915 0.007 2.546 1.00 0.00 C ATOM 160 CD1 ILE A 538 -6.381 -0.411 -0.414 1.00 0.00 C ATOM 0 H ILE A 538 -3.708 -2.741 0.518 1.00 0.00 H new ATOM 0 HA ILE A 538 -3.921 0.154 0.766 1.00 0.00 H new ATOM 0 HB ILE A 538 -5.247 -2.016 2.440 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -5.770 -2.396 0.080 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -7.179 -1.838 0.959 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.918 -0.259 2.880 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.292 0.231 3.412 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.968 0.884 1.901 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -7.022 -0.749 -1.228 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -6.841 0.446 0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -5.409 -0.121 -0.814 1.00 0.00 H new ATOM 172 N CYS A 539 -2.958 0.497 3.114 1.00 0.00 N ATOM 173 CA CYS A 539 -2.123 0.740 4.285 1.00 0.00 C ATOM 174 C CYS A 539 -2.656 -0.015 5.498 1.00 0.00 C ATOM 175 O CYS A 539 -3.778 0.220 5.944 1.00 0.00 O ATOM 176 CB CYS A 539 -2.059 2.238 4.590 1.00 0.00 C ATOM 177 SG CYS A 539 -0.544 2.757 5.428 1.00 0.00 S ATOM 0 H CYS A 539 -3.514 1.299 2.819 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.119 0.378 4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.153 2.792 3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.915 2.509 5.209 1.00 0.00 H new ATOM 182 N HIS A 540 -1.843 -0.925 6.026 1.00 0.00 N ATOM 183 CA HIS A 540 -2.233 -1.717 7.187 1.00 0.00 C ATOM 184 C HIS A 540 -2.577 -0.818 8.372 1.00 0.00 C ATOM 185 O HIS A 540 -3.390 -1.181 9.222 1.00 0.00 O ATOM 186 CB HIS A 540 -1.111 -2.683 7.573 1.00 0.00 C ATOM 187 CG HIS A 540 0.194 -2.006 7.855 1.00 0.00 C ATOM 188 ND1 HIS A 540 0.723 -1.853 9.117 1.00 0.00 N ATOM 189 CD2 HIS A 540 1.085 -1.436 7.004 1.00 0.00 C ATOM 190 CE1 HIS A 540 1.892 -1.210 8.997 1.00 0.00 C ATOM 191 NE2 HIS A 540 2.159 -0.935 7.735 1.00 0.00 N ATOM 0 H HIS A 540 -0.910 -1.132 5.668 1.00 0.00 H new ATOM 0 HA HIS A 540 -3.121 -2.290 6.921 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -1.416 -3.247 8.455 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -0.970 -3.403 6.767 1.00 0.00 H new ATOM 0 HD2 HIS A 540 0.978 -1.380 5.931 1.00 0.00 H new ATOM 0 HE1 HIS A 540 2.533 -0.950 9.826 1.00 0.00 H new ATOM 0 HE2 HIS A 540 2.982 -0.455 7.370 1.00 0.00 H new ATOM 199 N ILE A 541 -1.955 0.355 8.421 1.00 0.00 N ATOM 200 CA ILE A 541 -2.198 1.303 9.502 1.00 0.00 C ATOM 201 C ILE A 541 -3.406 2.184 9.197 1.00 0.00 C ATOM 202 O ILE A 541 -3.461 2.842 8.158 1.00 0.00 O ATOM 203 CB ILE A 541 -0.971 2.201 9.750 1.00 0.00 C ATOM 204 CG1 ILE A 541 0.293 1.349 9.897 1.00 0.00 C ATOM 205 CG2 ILE A 541 -1.185 3.063 10.986 1.00 0.00 C ATOM 206 CD1 ILE A 541 1.404 1.748 8.950 1.00 0.00 C ATOM 0 H ILE A 541 -1.280 0.672 7.725 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.395 0.716 10.399 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.843 2.860 8.891 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.656 1.425 10.922 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.038 0.303 9.726 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -0.309 3.691 11.147 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -2.063 3.693 10.842 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -1.337 2.422 11.855 1.00 0.00 H new ATOM 0 HD11 ILE A 541 2.268 1.103 9.110 1.00 0.00 H new ATOM 0 HD12 ILE A 541 1.060 1.645 7.921 1.00 0.00 H new ATOM 0 HD13 ILE A 541 1.686 2.784 9.136 1.00 0.00 H new ATOM 218 N GLN A 542 -4.372 2.191 10.110 1.00 0.00 N ATOM 219 CA GLN A 542 -5.579 2.991 9.940 1.00 0.00 C ATOM 220 C GLN A 542 -5.239 4.475 9.847 1.00 0.00 C ATOM 221 O GLN A 542 -4.864 5.099 10.839 1.00 0.00 O ATOM 222 CB GLN A 542 -6.545 2.748 11.101 1.00 0.00 C ATOM 223 CG GLN A 542 -5.925 2.988 12.468 1.00 0.00 C ATOM 224 CD GLN A 542 -6.103 1.810 13.406 1.00 0.00 C ATOM 225 OE1 GLN A 542 -6.078 0.655 12.982 1.00 0.00 O ATOM 226 NE2 GLN A 542 -6.283 2.098 14.690 1.00 0.00 N ATOM 0 H GLN A 542 -4.342 1.652 10.975 1.00 0.00 H new ATOM 0 HA GLN A 542 -6.058 2.688 9.009 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -7.411 3.399 10.985 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -6.909 1.722 11.051 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -4.861 3.195 12.349 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.374 3.875 12.916 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -6.297 3.070 14.997 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -6.407 1.347 15.369 1.00 0.00 H new ATOM 235 N GLY A 543 -5.373 5.034 8.649 1.00 0.00 N ATOM 236 CA GLY A 543 -5.077 6.440 8.449 1.00 0.00 C ATOM 237 C GLY A 543 -4.694 6.755 7.017 1.00 0.00 C ATOM 238 O GLY A 543 -5.342 7.568 6.358 1.00 0.00 O ATOM 0 H GLY A 543 -5.681 4.538 7.813 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -5.947 7.034 8.728 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -4.264 6.735 9.112 1.00 0.00 H new ATOM 242 N CYS A 544 -3.638 6.109 6.533 1.00 0.00 N ATOM 243 CA CYS A 544 -3.170 6.323 5.170 1.00 0.00 C ATOM 244 C CYS A 544 -4.210 5.853 4.158 1.00 0.00 C ATOM 245 O CYS A 544 -5.360 5.592 4.510 1.00 0.00 O ATOM 246 CB CYS A 544 -1.849 5.585 4.944 1.00 0.00 C ATOM 247 SG CYS A 544 -0.589 6.566 4.100 1.00 0.00 S ATOM 0 H CYS A 544 -3.091 5.433 7.065 1.00 0.00 H new ATOM 0 HA CYS A 544 -3.011 7.392 5.028 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.457 5.262 5.908 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.044 4.685 4.361 1.00 0.00 H new ATOM 252 N GLY A 545 -3.797 5.748 2.899 1.00 0.00 N ATOM 253 CA GLY A 545 -4.704 5.309 1.857 1.00 0.00 C ATOM 254 C GLY A 545 -4.211 5.674 0.471 1.00 0.00 C ATOM 255 O GLY A 545 -4.894 6.378 -0.273 1.00 0.00 O ATOM 0 H GLY A 545 -2.851 5.959 2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -4.832 4.228 1.922 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -5.685 5.756 2.020 1.00 0.00 H new ATOM 259 N LYS A 546 -3.021 5.195 0.123 1.00 0.00 N ATOM 260 CA LYS A 546 -2.436 5.477 -1.184 1.00 0.00 C ATOM 261 C LYS A 546 -2.873 4.440 -2.212 1.00 0.00 C ATOM 262 O LYS A 546 -3.069 4.756 -3.385 1.00 0.00 O ATOM 263 CB LYS A 546 -0.910 5.503 -1.090 1.00 0.00 C ATOM 264 CG LYS A 546 -0.311 4.253 -0.465 1.00 0.00 C ATOM 265 CD LYS A 546 -0.061 4.439 1.023 1.00 0.00 C ATOM 266 CE LYS A 546 -0.435 3.194 1.811 1.00 0.00 C ATOM 267 NZ LYS A 546 0.186 1.965 1.241 1.00 0.00 N ATOM 0 H LYS A 546 -2.443 4.610 0.727 1.00 0.00 H new ATOM 0 HA LYS A 546 -2.791 6.456 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -0.496 5.632 -2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -0.606 6.371 -0.505 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -0.984 3.410 -0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 546 0.626 4.008 -0.965 1.00 0.00 H new ATOM 0 HD2 LYS A 546 0.990 4.674 1.190 1.00 0.00 H new ATOM 0 HD3 LYS A 546 -0.639 5.288 1.387 1.00 0.00 H new ATOM 0 HE2 LYS A 546 -0.119 3.312 2.847 1.00 0.00 H new ATOM 0 HE3 LYS A 546 -1.519 3.082 1.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 0.385 1.290 2.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 -0.467 1.531 0.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 1.074 2.215 0.761 1.00 0.00 H new ATOM 281 N VAL A 547 -3.026 3.200 -1.760 1.00 0.00 N ATOM 282 CA VAL A 547 -3.443 2.111 -2.632 1.00 0.00 C ATOM 283 C VAL A 547 -2.530 2.002 -3.852 1.00 0.00 C ATOM 284 O VAL A 547 -2.847 2.515 -4.926 1.00 0.00 O ATOM 285 CB VAL A 547 -4.900 2.307 -3.093 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.290 1.272 -4.141 1.00 0.00 C ATOM 287 CG2 VAL A 547 -5.845 2.252 -1.900 1.00 0.00 C ATOM 0 H VAL A 547 -2.866 2.925 -0.791 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.372 1.187 -2.058 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.981 3.291 -3.554 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -6.323 1.436 -4.447 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -4.636 1.367 -5.007 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -5.191 0.272 -3.719 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.871 2.392 -2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -5.755 1.283 -1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.587 3.042 -1.194 1.00 0.00 H new ATOM 297 N TYR A 548 -1.397 1.329 -3.679 1.00 0.00 N ATOM 298 CA TYR A 548 -0.440 1.150 -4.764 1.00 0.00 C ATOM 299 C TYR A 548 -0.543 -0.252 -5.354 1.00 0.00 C ATOM 300 O TYR A 548 -0.978 -1.188 -4.683 1.00 0.00 O ATOM 301 CB TYR A 548 0.986 1.400 -4.266 1.00 0.00 C ATOM 302 CG TYR A 548 1.341 2.865 -4.136 1.00 0.00 C ATOM 303 CD1 TYR A 548 0.941 3.788 -5.095 1.00 0.00 C ATOM 304 CD2 TYR A 548 2.078 3.325 -3.051 1.00 0.00 C ATOM 305 CE1 TYR A 548 1.266 5.126 -4.977 1.00 0.00 C ATOM 306 CE2 TYR A 548 2.406 4.661 -2.926 1.00 0.00 C ATOM 307 CZ TYR A 548 1.998 5.557 -3.891 1.00 0.00 C ATOM 308 OH TYR A 548 2.323 6.889 -3.770 1.00 0.00 O ATOM 0 H TYR A 548 -1.119 0.898 -2.797 1.00 0.00 H new ATOM 0 HA TYR A 548 -0.677 1.874 -5.544 1.00 0.00 H new ATOM 0 HB2 TYR A 548 1.112 0.918 -3.296 1.00 0.00 H new ATOM 0 HB3 TYR A 548 1.688 0.925 -4.951 1.00 0.00 H new ATOM 0 HD1 TYR A 548 0.367 3.454 -5.947 1.00 0.00 H new ATOM 0 HD2 TYR A 548 2.400 2.626 -2.293 1.00 0.00 H new ATOM 0 HE1 TYR A 548 0.948 5.830 -5.732 1.00 0.00 H new ATOM 0 HE2 TYR A 548 2.979 5.002 -2.077 1.00 0.00 H new ATOM 0 HH TYR A 548 2.840 7.026 -2.949 1.00 0.00 H new ATOM 318 N GLY A 549 -0.140 -0.389 -6.613 1.00 0.00 N ATOM 319 CA GLY A 549 -0.195 -1.681 -7.272 1.00 0.00 C ATOM 320 C GLY A 549 1.089 -2.472 -7.114 1.00 0.00 C ATOM 321 O GLY A 549 1.088 -3.697 -7.232 1.00 0.00 O ATOM 0 H GLY A 549 0.223 0.371 -7.188 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -1.025 -2.258 -6.864 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -0.399 -1.535 -8.333 1.00 0.00 H new ATOM 325 N LYS A 550 2.188 -1.772 -6.848 1.00 0.00 N ATOM 326 CA LYS A 550 3.484 -2.420 -6.676 1.00 0.00 C ATOM 327 C LYS A 550 3.859 -2.508 -5.200 1.00 0.00 C ATOM 328 O LYS A 550 3.864 -1.502 -4.490 1.00 0.00 O ATOM 329 CB LYS A 550 4.564 -1.656 -7.445 1.00 0.00 C ATOM 330 CG LYS A 550 5.595 -2.559 -8.103 1.00 0.00 C ATOM 331 CD LYS A 550 4.997 -3.326 -9.272 1.00 0.00 C ATOM 332 CE LYS A 550 5.706 -4.653 -9.489 1.00 0.00 C ATOM 333 NZ LYS A 550 4.751 -5.741 -9.837 1.00 0.00 N ATOM 0 H LYS A 550 2.207 -0.757 -6.747 1.00 0.00 H new ATOM 0 HA LYS A 550 3.411 -3.433 -7.073 1.00 0.00 H new ATOM 0 HB2 LYS A 550 4.088 -1.043 -8.211 1.00 0.00 H new ATOM 0 HB3 LYS A 550 5.072 -0.975 -6.762 1.00 0.00 H new ATOM 0 HG2 LYS A 550 6.436 -1.960 -8.452 1.00 0.00 H new ATOM 0 HG3 LYS A 550 5.987 -3.262 -7.368 1.00 0.00 H new ATOM 0 HD2 LYS A 550 3.938 -3.504 -9.088 1.00 0.00 H new ATOM 0 HD3 LYS A 550 5.066 -2.723 -10.177 1.00 0.00 H new ATOM 0 HE2 LYS A 550 6.441 -4.546 -10.287 1.00 0.00 H new ATOM 0 HE3 LYS A 550 6.253 -4.925 -8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 5.273 -6.630 -9.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 4.065 -5.861 -9.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 4.247 -5.494 -10.713 1.00 0.00 H new ATOM 347 N THR A 551 4.176 -3.716 -4.747 1.00 0.00 N ATOM 348 CA THR A 551 4.556 -3.936 -3.356 1.00 0.00 C ATOM 349 C THR A 551 5.928 -3.337 -3.064 1.00 0.00 C ATOM 350 O THR A 551 6.219 -2.954 -1.931 1.00 0.00 O ATOM 351 CB THR A 551 4.561 -5.432 -3.037 1.00 0.00 C ATOM 352 OG1 THR A 551 5.367 -6.139 -3.963 1.00 0.00 O ATOM 353 CG2 THR A 551 3.182 -6.054 -3.059 1.00 0.00 C ATOM 0 H THR A 551 4.177 -4.558 -5.323 1.00 0.00 H new ATOM 0 HA THR A 551 3.821 -3.439 -2.723 1.00 0.00 H new ATOM 0 HB THR A 551 4.960 -5.510 -2.026 1.00 0.00 H new ATOM 0 HG1 THR A 551 5.359 -7.094 -3.742 1.00 0.00 H new ATOM 0 HG21 THR A 551 3.258 -7.116 -2.825 1.00 0.00 H new ATOM 0 HG22 THR A 551 2.550 -5.563 -2.319 1.00 0.00 H new ATOM 0 HG23 THR A 551 2.743 -5.932 -4.049 1.00 0.00 H new ATOM 361 N SER A 552 6.768 -3.257 -4.093 1.00 0.00 N ATOM 362 CA SER A 552 8.109 -2.702 -3.945 1.00 0.00 C ATOM 363 C SER A 552 8.055 -1.296 -3.357 1.00 0.00 C ATOM 364 O SER A 552 8.964 -0.876 -2.643 1.00 0.00 O ATOM 365 CB SER A 552 8.825 -2.675 -5.297 1.00 0.00 C ATOM 366 OG SER A 552 8.140 -1.846 -6.220 1.00 0.00 O ATOM 0 H SER A 552 6.543 -3.570 -5.038 1.00 0.00 H new ATOM 0 HA SER A 552 8.665 -3.341 -3.260 1.00 0.00 H new ATOM 0 HB2 SER A 552 9.845 -2.313 -5.165 1.00 0.00 H new ATOM 0 HB3 SER A 552 8.895 -3.687 -5.695 1.00 0.00 H new ATOM 0 HG SER A 552 8.618 -1.844 -7.075 1.00 0.00 H new ATOM 372 N HIS A 553 6.980 -0.575 -3.658 1.00 0.00 N ATOM 373 CA HIS A 553 6.805 0.782 -3.154 1.00 0.00 C ATOM 374 C HIS A 553 6.396 0.762 -1.684 1.00 0.00 C ATOM 375 O HIS A 553 6.687 1.695 -0.935 1.00 0.00 O ATOM 376 CB HIS A 553 5.754 1.526 -3.982 1.00 0.00 C ATOM 377 CG HIS A 553 6.225 2.850 -4.498 1.00 0.00 C ATOM 378 ND1 HIS A 553 7.177 3.623 -3.872 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.856 3.537 -5.609 1.00 0.00 C ATOM 380 CE1 HIS A 553 7.352 4.732 -4.604 1.00 0.00 C ATOM 381 NE2 HIS A 553 6.574 4.728 -5.669 1.00 0.00 N ATOM 0 H HIS A 553 6.217 -0.908 -4.248 1.00 0.00 H new ATOM 0 HA HIS A 553 7.758 1.305 -3.242 1.00 0.00 H new ATOM 0 HB2 HIS A 553 5.459 0.901 -4.825 1.00 0.00 H new ATOM 0 HB3 HIS A 553 4.864 1.679 -3.371 1.00 0.00 H new ATOM 0 HD2 HIS A 553 5.122 3.211 -6.331 1.00 0.00 H new ATOM 0 HE1 HIS A 553 8.041 5.526 -4.354 1.00 0.00 H new ATOM 0 HE2 HIS A 553 6.511 5.449 -6.388 1.00 0.00 H new ATOM 389 N LEU A 554 5.720 -0.308 -1.279 1.00 0.00 N ATOM 390 CA LEU A 554 5.271 -0.452 0.100 1.00 0.00 C ATOM 391 C LEU A 554 6.460 -0.509 1.055 1.00 0.00 C ATOM 392 O LEU A 554 6.383 -0.033 2.187 1.00 0.00 O ATOM 393 CB LEU A 554 4.415 -1.713 0.251 1.00 0.00 C ATOM 394 CG LEU A 554 2.944 -1.460 0.583 1.00 0.00 C ATOM 395 CD1 LEU A 554 2.160 -1.134 -0.679 1.00 0.00 C ATOM 396 CD2 LEU A 554 2.343 -2.666 1.289 1.00 0.00 C ATOM 0 H LEU A 554 5.471 -1.088 -1.887 1.00 0.00 H new ATOM 0 HA LEU A 554 4.667 0.419 0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 554 4.470 -2.284 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 554 4.847 -2.335 1.035 1.00 0.00 H new ATOM 0 HG LEU A 554 2.885 -0.603 1.254 1.00 0.00 H new ATOM 0 HD11 LEU A 554 1.115 -0.957 -0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 554 2.576 -0.241 -1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 554 2.226 -1.970 -1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.296 -2.469 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 554 2.415 -3.540 0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 554 2.887 -2.855 2.214 1.00 0.00 H new ATOM 408 N ARG A 555 7.559 -1.098 0.591 1.00 0.00 N ATOM 409 CA ARG A 555 8.761 -1.218 1.406 1.00 0.00 C ATOM 410 C ARG A 555 9.320 0.159 1.760 1.00 0.00 C ATOM 411 O ARG A 555 9.729 0.400 2.896 1.00 0.00 O ATOM 412 CB ARG A 555 9.818 -2.062 0.677 1.00 0.00 C ATOM 413 CG ARG A 555 10.719 -1.267 -0.257 1.00 0.00 C ATOM 414 CD ARG A 555 11.428 -2.171 -1.253 1.00 0.00 C ATOM 415 NE ARG A 555 11.670 -1.499 -2.527 1.00 0.00 N ATOM 416 CZ ARG A 555 12.065 -2.126 -3.633 1.00 0.00 C ATOM 417 NH1 ARG A 555 12.266 -3.438 -3.625 1.00 0.00 N ATOM 418 NH2 ARG A 555 12.261 -1.439 -4.750 1.00 0.00 N ATOM 0 H ARG A 555 7.640 -1.498 -0.344 1.00 0.00 H new ATOM 0 HA ARG A 555 8.496 -1.722 2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 555 10.438 -2.567 1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 555 9.313 -2.838 0.102 1.00 0.00 H new ATOM 0 HG2 ARG A 555 10.125 -0.527 -0.794 1.00 0.00 H new ATOM 0 HG3 ARG A 555 11.458 -0.719 0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 555 12.377 -2.501 -0.831 1.00 0.00 H new ATOM 0 HD3 ARG A 555 10.827 -3.064 -1.423 1.00 0.00 H new ATOM 0 HE ARG A 555 11.528 -0.490 -2.572 1.00 0.00 H new ATOM 0 HH11 ARG A 555 12.118 -3.971 -2.768 1.00 0.00 H new ATOM 0 HH12 ARG A 555 12.569 -3.913 -4.476 1.00 0.00 H new ATOM 0 HH21 ARG A 555 12.109 -0.430 -4.762 1.00 0.00 H new ATOM 0 HH22 ARG A 555 12.564 -1.919 -5.598 1.00 0.00 H new ATOM 432 N ALA A 556 9.333 1.058 0.780 1.00 0.00 N ATOM 433 CA ALA A 556 9.839 2.406 0.988 1.00 0.00 C ATOM 434 C ALA A 556 8.834 3.254 1.759 1.00 0.00 C ATOM 435 O ALA A 556 9.211 4.135 2.531 1.00 0.00 O ATOM 436 CB ALA A 556 10.171 3.058 -0.346 1.00 0.00 C ATOM 0 H ALA A 556 8.998 0.875 -0.166 1.00 0.00 H new ATOM 0 HA ALA A 556 10.751 2.339 1.582 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.548 4.066 -0.174 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.930 2.469 -0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 556 9.272 3.107 -0.961 1.00 0.00 H new ATOM 442 N HIS A 557 7.553 2.982 1.542 1.00 0.00 N ATOM 443 CA HIS A 557 6.492 3.718 2.213 1.00 0.00 C ATOM 444 C HIS A 557 6.383 3.303 3.679 1.00 0.00 C ATOM 445 O HIS A 557 6.022 4.109 4.536 1.00 0.00 O ATOM 446 CB HIS A 557 5.156 3.487 1.497 1.00 0.00 C ATOM 447 CG HIS A 557 3.970 4.007 2.249 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.925 5.244 2.851 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.770 3.425 2.498 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.727 5.372 3.437 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.988 4.296 3.251 1.00 0.00 N ATOM 0 H HIS A 557 7.225 2.256 0.905 1.00 0.00 H new ATOM 0 HA HIS A 557 6.736 4.780 2.177 1.00 0.00 H new ATOM 0 HB2 HIS A 557 5.192 3.965 0.518 1.00 0.00 H new ATOM 0 HB3 HIS A 557 5.026 2.418 1.326 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.671 5.940 2.851 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.469 2.443 2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.408 6.243 3.990 1.00 0.00 H new ATOM 459 N LEU A 558 6.692 2.041 3.958 1.00 0.00 N ATOM 460 CA LEU A 558 6.622 1.520 5.318 1.00 0.00 C ATOM 461 C LEU A 558 7.629 2.221 6.227 1.00 0.00 C ATOM 462 O LEU A 558 7.338 2.499 7.391 1.00 0.00 O ATOM 463 CB LEU A 558 6.872 0.009 5.321 1.00 0.00 C ATOM 464 CG LEU A 558 5.724 -0.834 5.879 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.828 -1.328 4.754 1.00 0.00 C ATOM 466 CD2 LEU A 558 6.265 -2.006 6.685 1.00 0.00 C ATOM 0 H LEU A 558 6.993 1.360 3.261 1.00 0.00 H new ATOM 0 HA LEU A 558 5.621 1.716 5.704 1.00 0.00 H new ATOM 0 HB2 LEU A 558 7.076 -0.313 4.300 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.770 -0.195 5.905 1.00 0.00 H new ATOM 0 HG LEU A 558 5.128 -0.207 6.542 1.00 0.00 H new ATOM 0 HD11 LEU A 558 4.017 -1.926 5.170 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.412 -0.474 4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 558 5.412 -1.938 4.065 1.00 0.00 H new ATOM 0 HD21 LEU A 558 5.434 -2.594 7.074 1.00 0.00 H new ATOM 0 HD22 LEU A 558 6.885 -2.633 6.044 1.00 0.00 H new ATOM 0 HD23 LEU A 558 6.864 -1.631 7.515 1.00 0.00 H new ATOM 478 N ARG A 559 8.813 2.500 5.692 1.00 0.00 N ATOM 479 CA ARG A 559 9.859 3.165 6.461 1.00 0.00 C ATOM 480 C ARG A 559 9.386 4.527 6.964 1.00 0.00 C ATOM 481 O ARG A 559 9.823 4.998 8.014 1.00 0.00 O ATOM 482 CB ARG A 559 11.127 3.320 5.615 1.00 0.00 C ATOM 483 CG ARG A 559 11.025 4.390 4.537 1.00 0.00 C ATOM 484 CD ARG A 559 11.970 5.550 4.807 1.00 0.00 C ATOM 485 NE ARG A 559 12.094 6.436 3.652 1.00 0.00 N ATOM 486 CZ ARG A 559 12.564 7.679 3.719 1.00 0.00 C ATOM 487 NH1 ARG A 559 12.957 8.187 4.881 1.00 0.00 N ATOM 488 NH2 ARG A 559 12.643 8.418 2.620 1.00 0.00 N ATOM 0 H ARG A 559 9.072 2.277 4.731 1.00 0.00 H new ATOM 0 HA ARG A 559 10.089 2.545 7.327 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.963 3.559 6.272 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.356 2.364 5.143 1.00 0.00 H new ATOM 0 HG2 ARG A 559 11.255 3.952 3.566 1.00 0.00 H new ATOM 0 HG3 ARG A 559 10.001 4.759 4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 559 11.609 6.119 5.664 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.953 5.162 5.073 1.00 0.00 H new ATOM 0 HE ARG A 559 11.803 6.081 2.741 1.00 0.00 H new ATOM 0 HH11 ARG A 559 12.900 7.624 5.729 1.00 0.00 H new ATOM 0 HH12 ARG A 559 13.316 9.141 4.925 1.00 0.00 H new ATOM 0 HH21 ARG A 559 12.343 8.033 1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 559 13.003 9.371 2.671 1.00 0.00 H new ATOM 502 N TRP A 560 8.490 5.154 6.208 1.00 0.00 N ATOM 503 CA TRP A 560 7.957 6.461 6.576 1.00 0.00 C ATOM 504 C TRP A 560 7.089 6.362 7.827 1.00 0.00 C ATOM 505 O TRP A 560 7.228 7.157 8.756 1.00 0.00 O ATOM 506 CB TRP A 560 7.143 7.046 5.420 1.00 0.00 C ATOM 507 CG TRP A 560 7.401 8.504 5.190 1.00 0.00 C ATOM 508 CD1 TRP A 560 7.048 9.538 6.009 1.00 0.00 C ATOM 509 CD2 TRP A 560 8.066 9.091 4.066 1.00 0.00 C ATOM 510 NE1 TRP A 560 7.453 10.732 5.463 1.00 0.00 N ATOM 511 CE2 TRP A 560 8.081 10.484 4.270 1.00 0.00 C ATOM 512 CE3 TRP A 560 8.652 8.574 2.907 1.00 0.00 C ATOM 513 CZ2 TRP A 560 8.658 11.365 3.358 1.00 0.00 C ATOM 514 CZ3 TRP A 560 9.224 9.449 2.003 1.00 0.00 C ATOM 515 CH2 TRP A 560 9.224 10.831 2.233 1.00 0.00 C ATOM 0 H TRP A 560 8.118 4.778 5.336 1.00 0.00 H new ATOM 0 HA TRP A 560 8.797 7.122 6.791 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.373 6.495 4.508 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.082 6.900 5.622 1.00 0.00 H new ATOM 0 HD1 TRP A 560 6.527 9.433 6.949 1.00 0.00 H new ATOM 0 HE1 TRP A 560 7.310 11.653 5.878 1.00 0.00 H new ATOM 0 HE3 TRP A 560 8.658 7.510 2.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 8.658 12.431 3.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 9.679 9.061 1.104 1.00 0.00 H new ATOM 0 HH2 TRP A 560 9.680 11.488 1.507 1.00 0.00 H new ATOM 526 N HIS A 561 6.192 5.380 7.843 1.00 0.00 N ATOM 527 CA HIS A 561 5.300 5.178 8.979 1.00 0.00 C ATOM 528 C HIS A 561 6.094 4.925 10.256 1.00 0.00 C ATOM 529 O HIS A 561 5.801 5.498 11.305 1.00 0.00 O ATOM 530 CB HIS A 561 4.358 4.003 8.711 1.00 0.00 C ATOM 531 CG HIS A 561 3.175 4.363 7.866 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.056 5.007 8.346 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.949 4.154 6.544 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.203 5.165 7.324 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.698 4.665 6.209 1.00 0.00 N ATOM 0 H HIS A 561 6.064 4.713 7.082 1.00 0.00 H new ATOM 0 HA HIS A 561 4.711 6.085 9.112 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.916 3.206 8.220 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.006 3.606 9.663 1.00 0.00 H new ATOM 0 HD1 HIS A 561 1.904 5.310 9.308 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.631 3.669 5.861 1.00 0.00 H new ATOM 0 HE1 HIS A 561 0.236 5.640 7.404 1.00 0.00 H new ATOM 543 N THR A 562 7.101 4.063 10.160 1.00 0.00 N ATOM 544 CA THR A 562 7.938 3.734 11.309 1.00 0.00 C ATOM 545 C THR A 562 9.034 4.777 11.501 1.00 0.00 C ATOM 546 O THR A 562 10.129 4.649 10.954 1.00 0.00 O ATOM 547 CB THR A 562 8.561 2.348 11.132 1.00 0.00 C ATOM 548 OG1 THR A 562 9.391 2.028 12.234 1.00 0.00 O ATOM 549 CG2 THR A 562 9.397 2.224 9.876 1.00 0.00 C ATOM 0 H THR A 562 7.357 3.580 9.299 1.00 0.00 H new ATOM 0 HA THR A 562 7.307 3.730 12.198 1.00 0.00 H new ATOM 0 HB THR A 562 7.719 1.659 11.058 1.00 0.00 H new ATOM 0 HG1 THR A 562 9.779 1.138 12.104 1.00 0.00 H new ATOM 0 HG21 THR A 562 9.809 1.217 9.811 1.00 0.00 H new ATOM 0 HG22 THR A 562 8.773 2.417 9.003 1.00 0.00 H new ATOM 0 HG23 THR A 562 10.211 2.948 9.908 1.00 0.00 H new ATOM 557 N GLY A 563 8.731 5.808 12.282 1.00 0.00 N ATOM 558 CA GLY A 563 9.701 6.858 12.533 1.00 0.00 C ATOM 559 C GLY A 563 9.097 8.244 12.423 1.00 0.00 C ATOM 560 O GLY A 563 8.679 8.828 13.424 1.00 0.00 O ATOM 0 H GLY A 563 7.831 5.936 12.746 1.00 0.00 H new ATOM 0 HA2 GLY A 563 10.124 6.727 13.529 1.00 0.00 H new ATOM 0 HA3 GLY A 563 10.523 6.766 11.823 1.00 0.00 H new ATOM 564 N GLU A 564 9.050 8.772 11.205 1.00 0.00 N ATOM 565 CA GLU A 564 8.493 10.099 10.967 1.00 0.00 C ATOM 566 C GLU A 564 9.264 11.160 11.745 1.00 0.00 C ATOM 567 O GLU A 564 10.030 10.843 12.655 1.00 0.00 O ATOM 568 CB GLU A 564 7.015 10.132 11.362 1.00 0.00 C ATOM 569 CG GLU A 564 6.120 9.325 10.436 1.00 0.00 C ATOM 570 CD GLU A 564 4.665 9.741 10.524 1.00 0.00 C ATOM 571 OE1 GLU A 564 4.137 9.821 11.653 1.00 0.00 O ATOM 572 OE2 GLU A 564 4.053 9.987 9.463 1.00 0.00 O ATOM 0 H GLU A 564 9.391 8.301 10.367 1.00 0.00 H new ATOM 0 HA GLU A 564 8.583 10.319 9.903 1.00 0.00 H new ATOM 0 HB2 GLU A 564 6.910 9.751 12.378 1.00 0.00 H new ATOM 0 HB3 GLU A 564 6.673 11.167 11.373 1.00 0.00 H new ATOM 0 HG2 GLU A 564 6.466 9.442 9.409 1.00 0.00 H new ATOM 0 HG3 GLU A 564 6.207 8.267 10.683 1.00 0.00 H new ATOM 579 N ARG A 565 9.056 12.421 11.381 1.00 0.00 N ATOM 580 CA ARG A 565 9.732 13.530 12.045 1.00 0.00 C ATOM 581 C ARG A 565 8.777 14.700 12.259 1.00 0.00 C ATOM 582 O ARG A 565 9.265 15.823 12.504 1.00 0.00 O ATOM 583 CB ARG A 565 10.939 13.985 11.223 1.00 0.00 C ATOM 584 CG ARG A 565 12.059 12.960 11.168 1.00 0.00 C ATOM 585 CD ARG A 565 13.383 13.600 10.782 1.00 0.00 C ATOM 586 NE ARG A 565 14.493 13.086 11.582 1.00 0.00 N ATOM 587 CZ ARG A 565 15.754 13.488 11.445 1.00 0.00 C ATOM 588 NH1 ARG A 565 16.070 14.408 10.541 1.00 0.00 N ATOM 589 NH2 ARG A 565 16.702 12.970 12.213 1.00 0.00 N ATOM 590 OXT ARG A 565 7.549 14.483 12.179 1.00 0.00 O ATOM 0 H ARG A 565 8.425 12.701 10.630 1.00 0.00 H new ATOM 0 HA ARG A 565 10.075 13.182 13.019 1.00 0.00 H new ATOM 0 HB2 ARG A 565 10.613 14.209 10.207 1.00 0.00 H new ATOM 0 HB3 ARG A 565 11.327 14.912 11.645 1.00 0.00 H new ATOM 0 HG2 ARG A 565 12.158 12.475 12.139 1.00 0.00 H new ATOM 0 HG3 ARG A 565 11.806 12.182 10.448 1.00 0.00 H new ATOM 0 HD2 ARG A 565 13.581 13.415 9.726 1.00 0.00 H new ATOM 0 HD3 ARG A 565 13.314 14.680 10.909 1.00 0.00 H new ATOM 0 HE ARG A 565 14.289 12.377 12.287 1.00 0.00 H new ATOM 0 HH11 ARG A 565 15.344 14.810 9.947 1.00 0.00 H new ATOM 0 HH12 ARG A 565 17.038 14.713 10.440 1.00 0.00 H new ATOM 0 HH21 ARG A 565 16.465 12.263 12.909 1.00 0.00 H new ATOM 0 HH22 ARG A 565 17.669 13.278 12.108 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 0.527 4.608 4.578 1.00 0.00 ZN