Hydrogen-Bond occupancies analysis from the results of MD simulations for peptide-PKA interactions for the common groups of the mutants 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 b The occupancies reflect the % of the time that the HB exists with respect to the whole time,* indicates that the backbone N atom of Arg19 really represents the backbone N atom of the mutated amino acid.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 peptide-PKA interactions for the common groups of the mutants derived from Kemptide (WT).