Table 1.

Overall properties of the denatured ensemble

Property	NMR structure	Denatured state (MD)*
Radius of gyration, ņ	13.4	15.9  (0.7)
〈Cα RMSD〉, Ň	—	11.3  (0.7)
〈Pairwise RMSD〉, Ň	—	6.4  (1.6)
Total % α§	19	12  (4)
Total % β§	36	5  (3)
〈Δφ〉, °	—	38  (18)
〈Δϕ〉, °	—	42  (19)
〈SASA〉, Å2¶	6357	9513  (370)
〈Trp-35 SASA〉, Å2	1	162  (35)
〈Trp-71 SASA〉, Å2	1	142  (37)
〈Trp-94 SASA〉, Å2	76	94  (41)

^*The values for the denatured ensemble were calculated for the 2 to 4-ns time period of the 498 K simulation. Standard deviations are given in parentheses. MD, molecular dynamics. 

^†Only the α-carbons were used for the calculation of the radius of gyration. 

^‡The C^α root-mean-square deviation (RMSD) from the starting structure was calculated after removal of translational and rotational motion. The average pairwise RMSD is calculated by comparing all structures in the denatured ensemble in a pairwise manner. 

^§The secondary structure content is the fraction of residues (of a total of 107) that adopted repeating secondary structure (3 or more consecutive residues) based on whether the (φ, ϕ) values fall in the α- or β-region of conformational space (31). 

^¶The solvent-accessible surface area (SASA) was calculated by using the program naccess (32) using a 1.4-Å probe radius.