Table 1.

The five proteins considered in this study along with crystallographic data, the number of singly and doubly occupied internal cavities, the initial charge of the protein before adding counterions, and the residues altered during the preparation stage

Protein	IL-1β	T4 Lysozyme	FKBP-2	CA-II	β-Lactamase
PDB ID	2NVH	3DKE	2PBC	3GZ0	2P74
Protein chain	A	X	A	A	A
Resolution (Å)	1.53	1.25	1.8	1.26	0.88
Single cavities	2	2	1	5	5
Double cavities	2	1	1	0	0
Initial charge	0	+9	0	0	+1
Residues altered	Q14 Flip	H31 Protonate	H55 ε-Hydrogen	H4 Protonated	H112 Flip
	H30 Protonate	N68 Flip	Q 72 Flip	H10 ε-Hydrogen	Q31 Flip
	Q48 Flip	Q69 Flip		H15 ε-Hydrogen	Q141 Flip
	Q116 Flip	Q123 Flip		H17 ε-Hydrogen	Q206 Flip
	N119 Flip	N140 Flip		H36 ε-Hydrogen	Q254 Flip
	Q126 Flip	N144 Flip		H64 ε-Hydrogen
	N129 Flip	N163 Flip		H119 ε-Hydrogen
	Q149 Flip			N178 Flip
				N253 Flip