Fig. 4

Radial pair distribution functions (RDFs) illustrating the spatial relationships between selected pairs of protein and polyphenolic atoms. The RDFs depict the distance distributions between: a O.3\(_{\hbox {sc}}\) and O.3, b O.co2\(_{\hbox {sc}}\) and O.3, c N.ar\(_{\hbox {sc}}\) and O3, d N.pl3\(_{\hbox {sc}}\) and O.3, e O.3\(_{\hbox {w}}\) and O3, f N.pl3\(_{\hbox {sc}}\) and O.co2, g C.ar\(_{\hbox {sc}}\) and Car, h O.2\(_{\hbox {bk}}\) and O.3, (i) metal ions (M) and C.ar, and (j) metal ions (M) and O.3 atom types. In all cases, the left-hand atom-type corresponds to a protein atom, while the right-hand atom corresponds to a polyphenolic atom. Each pair is present more than 1000 times, except for the M - O.3 pair, which is present 575 times. RDFs of other atom pairs that are present more than 1000 times are displayed in Fig. S1