. 2014 May 22;19(5):6609–6622. doi: 10.3390/molecules19056609

Table 3.

Summary of the hydrogen bond contacts between 1 and potential binding sites at the CTD over the course of the MD simulations.

Potential binding site	Hydrogen bond average distances (% existence) ^a			Average number of H-Bonds ^b
Potential binding site	Carbonyl groups	Hydroxyl group	Methoxy group	Average number of H-Bonds ^b
Site 1	2.4 (96%)	1.8 (65%)	2.1 (27%)	2.43
Site 2	2.9 (68%)	2.3 (81%)	3.1 (15%)	1.72
Clathrin-box site	2.1 (91%)	2.6 (38%)	1.9 (67%)	2.24

^a % existence of the hydrogen bonds over the analysis phase of simulation (final 10 ns of the production phase); ^b Average number of hydrogen bonds per MD trajectory frame.