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. Author manuscript; available in PMC: 2020 Jan 17.
Published in final edited form as: J Phys Chem B. 2019 Jan 8;123(2):419–427. doi: 10.1021/acs.jpcb.8b10668

Table 1.

Number of Contactsa

Frequency cutoff Hybrid H2A-H2B Hybrid macroH2A-H2B Inter- dimer canonical dimer 1 canonical dimer 2 Inter- dimer macroH2A dimer1 macroH2A dimer2 Inter- dimer
0.6 19 19 3 22 19 1 17 20 0
0.65 17 15 3 18 18 1 16 16 0
0.7 17 12 3 16 16 1 14 15 0
0.75 17 12 2 15 13 0 13 10 0
0.8 16 11 1 13 11 0 10 9 0
a

Observed between each (macro)H2A−H2B dimer and the core tetramer, as well as between dimer moieties, in each simulation using several frequency cutoffs and distance requirement of 3.5 Å between heavy atoms in each residue-pair contact. Canonical dimers in the hybrid simulations possess more contacts with the tetramer with increasing stringency of the frequency cutoff. To a slightly lesser extent, the same trend is seen between identically positioned moieties in the homogeneous systems. Contacts between the hybrid canonical dimer are also observed to be more robust than the identically placed dimer in the canonical simulations, and the macroH2A moiety displays the same effect. At every frequency cutoff, the hybrid system possesses the largest number of inter-dimer contacts.