Table 1. Euclidean distances between N1-N9, M1-M8 and the SAXS derived model conformations in the PC subspace.

The distance in PCA subspace is calculated using the coefficients of the PC vectors of each conformation projected to the PC subspace and is in arbitrary units (a.u.). RMSD calculations are based on the Cα, C and N atoms of the protein backbone. The states shown in bold italic font are close to nearby SAXS derived models with distances of less than 100.

Ensemble (20 ns)	N1	N2	N3	N4	N5	N6	N7	N8	N9
SAXS models	3p68	5p93	9p31	7p26	7p26	9p31	7p22	3p68	5p96
Distance (a.u.)	320	98	162	174	117	63	53	76	89
RMSD (Å): D1-D3	18	10	15	8	8	7	8	12	10
RMSD (Å): D1-D2	3.8	2.5	3.4	2.7	2.7	2.9	3.1	2.7	3
Ensemble (30 ns)	M1	M2	M3	M4	M5	M6	M7	M8
SAXS models	3p68	3p68	5p93	7p26	9p31	7p26	7p22	3p68
Distance (a.u.)	317	94	92	105	165	170	50	372
RMSD (Å): D1-D3	18	13	10	7	15	8	7	13
RMSD (Å): D1-D2	4.3	3.2	2.5	3.4	2.8	3	3.4	2.8