Loop B or principal subunit movement. Alternative methods employed to assess Loop C include aligning structures to evaluate the degree of capping and monitoring a specific distance between Loop B and Loop C to describe different pocket states. Protein contact maps were generated to identify relevant interactions between adjacent subunits. The 2×2 contact maps represent the occurrence of distances below 11 Å between the C α of pairs of amino acid residues of adjacent principal and complementary subunits, averaged over the MD production runs.