Table 2.

Calculations of binding free energy using MM-PBSA for Poly-P–bound AtPRF3

The values are given in KJ/mol. The percentage is the ratio of the number of structures (frames) belonging to that particular cluster to the total number of structures we sampled. sasa, solvent-accessible surface area.

Cluster	Percentage	Evdw	Eelec	Epolar	Esasa	Ebinding
	%
AtPRF3Δ22–Poly-P	76.64	−289.099 ± 0.591	−573.063 ± 2.513	606.003 ± 3.075	−34.373 ± 0.055	−290.624 ± 1.140
AtPRF3Δ22M1–Poly-P	82.63	−301.306 ± 0.675	−553.927 ± 2.382	605.557 ± 2.947	−35.945 ± 0.079	−285.674 ± 1.804
AtPRF3Δ22M3–Poly-P	32.05	−276.586 ± 0.861	−575.155 ± 3.003	582.271 ± 3.605	−33.819 ± 0.095	−303.033 ± 1.551
AtPRF3Δ37–Poly-P	100	−200.328 ± 0.346	−287.724 ± 1.276	259.269 ± 1.697	−22.582 ± 0.042	−251.381 ± 0.957