Mutual scalar products of specific collective coordinates.

Scalar products between the normalized vectors along collective coordinates including cQ, cT, cTew. For a comparison with the X-ray structures we also decomposed the difference vector between the T- and R-state (T-R full) in the same way it was done with the MD trajectories yielding T-R tertiary and T-R quaternary.*The high scalar product between cQ and the crystallographic T-R difference vector (and its quaternary-only component) shows a significant similarity of the first eigenvector of the quaternary-only coordinates is similar to the crystallographic T-to-R transition.†The small scalar product between the obtained FMA solution cT and the tertiary-only component for the crystallographic T-R difference vector indicates that cT could not have been derived solely from the T- and R-state structures.