REMARK Supplementary material to the article REMARK The protonation status of compound II in myoglobin, studied by REMARK a combination of experimental data and quantum chemical calculations: REMARK quantum refinement REMARK by K. Nilsson, H.-P. Hersleth, T. H. Rod, K. K. Andersson & U. Ryde REMARK REMARK Structure 1 REMARK Residues 64, 93, 154, 155, and 156 of the Fe(IV)-OH-HIE state REMARK Other atoms are identical to those in the PDB file 1GJN REMARK ATOM 506 N HIS 64 7.006 -31.434 -5.060 1.00 8.92 ATOM 507 CA HIS 64 8.416 -31.367 -4.700 1.00 9.10 ATOM 508 CB HIS 64 9.319 -31.364 -5.924 1.00 9.80 ATOM 509 CG HIS 64 10.764 -31.744 -5.589 1.00 9.30 ATOM 510 CD2 HIS 64 11.776 -30.767 -5.592 1.00 12.02 ATOM 511 ND1 HIS 64 11.200 -32.927 -5.090 1.00 11.45 ATOM 512 CE1 HIS 64 12.481 -32.699 -4.786 1.00 11.98 ATOM 513 NE2 HIS 64 12.872 -31.413 -5.070 1.00 10.20 ATOM 514 C HIS 64 8.683 -30.103 -3.882 1.00 10.08 ATOM 515 O HIS 64 9.496 -30.120 -2.967 1.00 10.05 ATOM 719 N HIS 93 22.586 -34.472 -2.087 1.00 9.73 ATOM 720 CA HIS 93 22.660 -33.454 -3.121 1.00 10.89 ATOM 721 CB HIS 93 22.231 -32.099 -2.572 1.00 9.12 ATOM 722 CG HIS 93 20.704 -32.018 -2.323 1.00 9.23 ATOM 723 CD2 HIS 93 19.824 -31.297 -3.100 1.00 8.25 ATOM 724 ND1 HIS 93 19.941 -32.808 -1.496 1.00 10.85 ATOM 725 CE1 HIS 93 18.631 -32.561 -1.760 1.00 13.29 ATOM 726 NE2 HIS 93 18.523 -31.651 -2.739 1.00 9.38 ATOM 727 C HIS 93 23.980 -33.396 -3.838 1.00 8.65 ATOM 728 O HIS 93 24.025 -33.060 -5.028 1.00 12.10 ATOM 1200 FE+2 FE2 154 16.719 -30.960 -3.479 1.00 9.42 ATOM 1201 NA HEM 155 15.771 -32.288 -2.313 1.00 8.46 ATOM 1202 NB HEM 155 16.697 -29.618 -1.943 1.00 8.79 ATOM 1203 NC HEM 155 17.708 -29.606 -4.602 1.00 7.46 ATOM 1204 ND HEM 155 16.755 -32.261 -4.959 1.00 8.32 ATOM 1205 C1A HEM 155 15.405 -33.579 -2.651 1.00 8.21 ATOM 1206 CHA HEM 155 15.575 -34.163 -3.903 1.00 8.35 ATOM 1207 C4D HEM 155 16.165 -33.527 -4.990 1.00 8.19 ATOM 1208 C1B HEM 155 16.157 -29.800 -0.679 1.00 8.90 ATOM 1209 CHB HEM 155 15.521 -30.959 -0.239 1.00 8.50 ATOM 1210 C4A HEM 155 15.348 -32.108 -0.998 1.00 9.46 ATOM 1211 C1C HEM 155 18.015 -28.297 -4.268 1.00 7.55 ATOM 1212 CHC HEM 155 17.838 -27.714 -3.017 1.00 7.80 ATOM 1213 C4B HEM 155 17.220 -28.329 -1.931 1.00 9.61 ATOM 1214 C1D HEM 155 17.268 -32.065 -6.234 1.00 9.01 ATOM 1215 CHD HEM 155 17.878 -30.904 -6.684 1.00 8.95 ATOM 1216 C4C HEM 155 18.012 -29.732 -5.941 1.00 8.03 ATOM 1217 C2A HEM 155 14.792 -34.233 -1.521 1.00 7.54 ATOM 1218 CAA HEM 155 14.337 -35.679 -1.471 1.00 9.08 ATOM 1219 C3A HEM 155 14.743 -33.320 -0.501 1.00 8.24 ATOM 1220 CMA HEM 155 14.182 -33.529 0.902 1.00 9.67 ATOM 1221 CBA HEM 155 15.316 -36.508 -0.648 1.00 9.36 ATOM 1222 CGA HEM 155 16.707 -36.515 -1.221 1.00 10.43 ATOM 1223 O1A HEM 155 16.855 -36.911 -2.407 1.00 12.58 ATOM 1224 O2A HEM 155 17.661 -36.145 -0.503 1.00 12.04 ATOM 1225 C2B HEM 155 16.338 -28.625 0.130 1.00 9.46 ATOM 1226 CMB HEM 155 15.904 -28.493 1.589 1.00 9.39 ATOM 1227 C3B HEM 155 16.995 -27.701 -0.645 1.00 8.86 ATOM 1228 CAB HEM 155 17.343 -26.395 -0.301 1.00 8.27 ATOM 1229 CBB HEM 155 16.547 -25.570 0.410 1.00 9.84 ATOM 1230 C2C HEM 155 18.520 -27.592 -5.419 1.00 8.69 ATOM 1231 CMC HEM 155 18.975 -26.136 -5.379 1.00 9.73 ATOM 1232 C3C HEM 155 18.502 -28.475 -6.475 1.00 8.33 ATOM 1233 CAC HEM 155 18.833 -28.295 -7.823 1.00 9.61 ATOM 1234 CBC HEM 155 19.134 -27.149 -8.426 1.00 11.89 ATOM 1235 C2D HEM 155 16.981 -33.205 -7.071 1.00 9.42 ATOM 1236 CMD HEM 155 17.337 -33.351 -8.541 1.00 11.29 ATOM 1237 C3D HEM 155 16.272 -34.098 -6.311 1.00 10.21 ATOM 1238 CAD HEM 155 15.608 -35.381 -6.809 1.00 11.64 ATOM 1239 CBD HEM 155 14.192 -35.063 -7.275 1.00 13.39 ATOM 1240 CGD HEM 155 13.441 -36.281 -7.786 1.00 19.81 ATOM 1241 O1D HEM 155 13.710 -36.710 -8.938 1.00 20.69 ATOM 1242 O2D HEM 155 12.593 -36.805 -7.038 1.00 18.57 HETATM 1243 O HOH 156 15.161 -30.249 -4.137 1.00 11.17 TER REMARK Structure 2 REMARK Residues 64, 93, 154, 155, and 156 of the Fe(IV)-OH-HIP state REMARK Other atoms are identical to those in the PDB file 1GJN REMARK ATOM 506 N HIS 64 7.006 -31.434 -5.060 1.00 8.92 ATOM 507 CA HIS 64 8.416 -31.367 -4.700 1.00 9.10 ATOM 508 CB HIS 64 9.311 -31.358 -5.930 1.00 9.80 ATOM 509 CG HIS 64 10.757 -31.703 -5.605 1.00 9.30 ATOM 510 CD2 HIS 64 11.772 -30.776 -5.574 1.00 12.02 ATOM 511 ND1 HIS 64 11.248 -32.877 -5.089 1.00 11.45 ATOM 512 CE1 HIS 64 12.542 -32.697 -4.746 1.00 11.98 ATOM 513 NE2 HIS 64 12.875 -31.432 -5.037 1.00 10.20 ATOM 514 C HIS 64 8.683 -30.103 -3.882 1.00 10.08 ATOM 515 O HIS 64 9.496 -30.120 -2.967 1.00 10.05 ATOM 719 N HIS 93 22.586 -34.472 -2.087 1.00 9.73 ATOM 720 CA HIS 93 22.660 -33.454 -3.121 1.00 10.89 ATOM 721 CB HIS 93 22.230 -32.098 -2.574 1.00 9.12 ATOM 722 CG HIS 93 20.699 -32.017 -2.328 1.00 9.23 ATOM 723 CD2 HIS 93 19.820 -31.290 -3.101 1.00 8.25 ATOM 724 ND1 HIS 93 19.937 -32.805 -1.500 1.00 10.85 ATOM 725 CE1 HIS 93 18.628 -32.558 -1.757 1.00 13.29 ATOM 726 NE2 HIS 93 18.518 -31.643 -2.736 1.00 9.38 ATOM 727 C HIS 93 23.980 -33.396 -3.838 1.00 8.65 ATOM 728 O HIS 93 24.025 -33.060 -5.028 1.00 12.10 ATOM 1200 FE+2 FE2 154 16.720 -30.963 -3.480 1.00 9.42 ATOM 1201 NA HEM 155 15.767 -32.287 -2.320 1.00 8.46 ATOM 1202 NB HEM 155 16.694 -29.613 -1.946 1.00 8.79 ATOM 1203 NC HEM 155 17.701 -29.603 -4.601 1.00 7.46 ATOM 1204 ND HEM 155 16.752 -32.259 -4.952 1.00 8.32 ATOM 1205 C1A HEM 155 15.405 -33.582 -2.649 1.00 8.21 ATOM 1206 CHA HEM 155 15.579 -34.167 -3.903 1.00 8.35 ATOM 1207 C4D HEM 155 16.167 -33.530 -4.990 1.00 8.19 ATOM 1208 C1B HEM 155 16.157 -29.796 -0.684 1.00 8.90 ATOM 1209 CHB HEM 155 15.520 -30.957 -0.244 1.00 8.50 ATOM 1210 C4A HEM 155 15.346 -32.106 -1.000 1.00 9.46 ATOM 1211 C1C HEM 155 18.016 -28.293 -4.267 1.00 7.55 ATOM 1212 CHC HEM 155 17.841 -27.710 -3.017 1.00 7.80 ATOM 1213 C4B HEM 155 17.221 -28.326 -1.929 1.00 9.61 ATOM 1214 C1D HEM 155 17.269 -32.064 -6.235 1.00 9.01 ATOM 1215 CHD HEM 155 17.877 -30.904 -6.682 1.00 8.95 ATOM 1216 C4C HEM 155 18.010 -29.728 -5.936 1.00 8.03 ATOM 1217 C2A HEM 155 14.791 -34.233 -1.521 1.00 7.54 ATOM 1218 CAA HEM 155 14.338 -35.679 -1.469 1.00 9.08 ATOM 1219 C3A HEM 155 14.742 -33.317 -0.501 1.00 8.24 ATOM 1220 CMA HEM 155 14.184 -33.527 0.903 1.00 9.67 ATOM 1221 CBA HEM 155 15.316 -36.508 -0.648 1.00 9.36 ATOM 1222 CGA HEM 155 16.707 -36.515 -1.221 1.00 10.43 ATOM 1223 O1A HEM 155 16.855 -36.911 -2.407 1.00 12.58 ATOM 1224 O2A HEM 155 17.661 -36.145 -0.503 1.00 12.04 ATOM 1225 C2B HEM 155 16.339 -28.625 0.129 1.00 9.46 ATOM 1226 CMB HEM 155 15.906 -28.493 1.589 1.00 9.39 ATOM 1227 C3B HEM 155 16.997 -27.698 -0.645 1.00 8.86 ATOM 1228 CAB HEM 155 17.345 -26.393 -0.299 1.00 8.27 ATOM 1229 CBB HEM 155 16.547 -25.570 0.410 1.00 9.84 ATOM 1230 C2C HEM 155 18.521 -27.589 -5.417 1.00 8.69 ATOM 1231 CMC HEM 155 18.979 -26.134 -5.380 1.00 9.73 ATOM 1232 C3C HEM 155 18.501 -28.475 -6.474 1.00 8.33 ATOM 1233 CAC HEM 155 18.834 -28.295 -7.822 1.00 9.61 ATOM 1234 CBC HEM 155 19.134 -27.149 -8.426 1.00 11.89 ATOM 1235 C2D HEM 155 16.982 -33.202 -7.071 1.00 9.42 ATOM 1236 CMD HEM 155 17.340 -33.351 -8.540 1.00 11.29 ATOM 1237 C3D HEM 155 16.273 -34.095 -6.312 1.00 10.21 ATOM 1238 CAD HEM 155 15.611 -35.380 -6.813 1.00 11.64 ATOM 1239 CBD HEM 155 14.192 -35.063 -7.275 1.00 13.39 ATOM 1240 CGD HEM 155 13.441 -36.281 -7.786 1.00 19.81 ATOM 1241 O1D HEM 155 13.710 -36.710 -8.938 1.00 20.69 ATOM 1242 O2D HEM 155 12.593 -36.805 -7.038 1.00 18.57 HETATM 1243 O HOH 156 15.135 -30.257 -4.148 1.00 11.17 END