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. Author manuscript; available in PMC: 2016 Dec 1.

Published in final edited form as: Proteins. 2015 Oct 16;83(12):2186–2197. doi: 10.1002/prot.24935

Table 4.

(A) Statistics of RMSD and (B) Residue positions of the pKa-cooperative dataset.

(A)		Number / Percentage
		AMBER	CHARMM	PARSE
	0 < RMSD < 1.0	54 / 53.5%	55 / 54.5%	58 / 57.4%
	1.0 < RMSD < 2.0	22 / 21.8%	31 / 30.7%	24 / 23.8%
	2.0 < RMSD < 3.0	23 / 22.8%	10 / 9.9%	15 / 14.9%
	3.0 < RMSD	2 / 2.0%	5 / 5.0%	4 / 4.0%

(B)		RMSD			Number / Percentage
		AMBER	CHARMM	PARSE	Number / Percentage
	Exposed (surface)	0.83	1.11	0.97	14 / 13.9%
	Smaller than 50% Buried	0.93	1	1.07	20 / 19.8%
	Greater than 50% Buried	1.86	1.65	1.61	67 / 66.3%