. Author manuscript; available in PMC: 2010 Apr 30.

Published in final edited form as: J Phys Chem B. 2009 Apr 30;113(17):6041–6046. doi: 10.1021/jp808384x

Table 2.

The most populated cluster of structures obtained from replica exchange simulations at 300K is analyzed. The percentage of all structures belonging to the most populated cluster is given. The average cross section and standard deviation are calculated over 10 structures within C1. The root mean square deviation of Cα distances from the central structure of the WT C1 cluster is calculated for the Cα atoms of residues 22-28 only. The percentage of structures within cluster C1 that contain salt bridges among residues E22, D23 and K28 are given.

	% of structures in C1	σ (Å²)	RMSD from WT (Å)	E22-K28 salt bridge population (%)	D23-K28 salt bridge population (%)
WT	99	231 ±6.1	-	100	99.2
D23N	61	222 ±4.2	2.67	99.9	-
E22G	79	210 ±6.0	1.1	-	98.7
E22K	99	225 ±2.2	3.13	-	100^*
E22Q	89	225 ±3.9	0.943	-	99.9

In the E22K mutant, a salt bridge exists between K22 and D23 in 100% of C1 structures.