Table 2. Summary of All-Atom Molecular Dynamics Simulation Results^a.

mutation	hydrophobicity or charge	bending/deg	twisting/deg	assemble cylinder	binding energy (kcal/mol)
native	positive charge	0.4	10	Y	–11 ± 2
R79K	positive charge	24	7	Y	–11 ± 2
R79D	negative charge	detach	detach	N	N/A
R79E	negative charge	detach	detach	N	N/A
R79Q	hydrophilic (5.65)	detach	detach	N	N/A
R79N	hydrophilic	25	4.8	N	N/A
R79S	hydrophilic	24	48	N	N/A
R79T	hydrophilic	30	19	N	N/A
R79Y	hydrophilic	12	15	Y	N/A
R79C	hydrophilic	–15	12	N	N/A
R79A	hydrophobic	8	35	N	N/A
R79P	hydrophobic	–2	71	N	–15 ± 2
R79L	hydrophobic	11	20	Y	N/A
R79F	hydrophobic	16	5	Y	N/A
R79W	hydrophobic	8	27	Y	–17 ± 2

^aNegative bending angles indicate bending towards the outside of PduA. In the binding energy column, negative values correspond to attractive interactions.