Hydrogen-Bond occupancies analysis from the results of MD simulations for the peptide-PKA interactions for shorter chain peptides derived from Kemptide (WT).

a Peptide-PKA heavy atoms that form a HB (Notations of atoms refer to the name of atoms from the CHARMM force field). The listed donor and acceptor pairs satisfy the criteria for the HB over 50% of time during the whole MD simulation (distance between heavy atoms <3.5 Å, values higher than 3.5 are included only for comparison). b The occupancies reflect the % of the time that the HB exists with respect to the whole time. c The averaged distance ± standard deviation between hydrogen-acceptor and hydrogen-donor heavy atoms during the time that the HB is formed. Hydrogen-Bond occupancies analysis from the results of MD simulations for the peptide-PKA interactions for shorter chain peptides derived from Kemptide (WT).