TABLE 5.

Projection of simulation on x-ray structure

Simulation system			σC-O	σC-H
AS	0.093	0.005	0.028	0.002
BS	0.044	0.040	0.012	0.012
CS	0.172	0.289	0.056	0.111
DS	0.367	0.373	0.152	0.176

Scalar product (absolute values) of the first eigenvector of simulations AS, BS, CS, and DS, respectively, with the difference vectors connecting the particular crystal structures in 3N-dimensional space (N is the number of backbone atoms). Here, we considered the vectors connecting the closed β-conformation (PDB entry 1E79) with the open and with the half-closed β-crystal structure . The last two columns show the normalized overlap of the covariance matrix from the simulations with the particular difference vector (σ_C-O and σ_C-H).