Table 3.

Comparison of representative docking scores for the adducted and unmodified amino acid residues of HSA plus overall score means.

Name	Adducteda	LJ_CHARMM	APBS	CHEMPLP	XScore
		(kcal/mol)	(kJ/mol)	(kcal/mol)	(kcal/mol)
Lys75	DHPLys	−98.53	−64.30	−58.58	−9.03
Lys75	No	−42.41	−34.90	−34.06	−5.68
	Difference	−56.13	−29.40	−24.52	−3.35
Lys337	DHPLys	−29.22	−95.00	−58.48	−6.29
Lys337	No	−21.49	−58.98	−58.57	−5.11
	Difference	−7.73	−36.02	+0.09	−1.18
Lys499	DHPLys	−54.98	−33.30	−34.35	−5.93
Lys499	No	−27.52	−37.63	−39.64	−4.25
	Difference	−27.46	+4.33	+5.29	−1.68
Lys588	DHPLys	−22.42	−97.60	−47.77	−5.77
Lys588	No	−11.50	−80.89	−37.14	−4.90
	Difference	−10.92	−16.71	−10.63	−0.87
Lys598	DHPLys	−27.53	−72.20	−67.40	−5.56
Lys598	No	−33.47	−42.50	−63.55	−5.86
	Difference	+5.94	−29.70	−3.85	+0.30
Arg361	RP	−56.90	−52.30	−50.12	−8.62
Arg361	No	−60.09	−4.12	−25.43	−6.19
	Difference	+3.18	−48.18	−24.69	−2.43
Mean	DHPLYS + RP	−48.26	−69.12	−52.78	−6.70
Mean	NO	−32.74	−43.17	−43.07	−5.33
Mean	Difference	−15.52	−25.95	−9.72	−1.37

^aData are derived from Dataset S1 and refers to the modified residues in MDA-treated HSA.