Distances check

distances_check

Parameters

selection=string

(default: none)

Description

This command reports for each selected distance restraint a score that indicates how well the distance restraint is embedded in the network of all (selected and unselected) distance restraints. Scores are computed only for distance restraints between atoms that are three or more residues apart from each other.

The score is computed as the sum of the terms 1 / ((1 + k1) * (1 + k2)) over all other distance restraints with both atoms in the same or directly neighboring residues as the two atoms of the restraint under consideration, where k1 and k2 denote the absolute residue index differences between the two first atoms and the two second atoms of the two restraints.

A high score means that the distance restraint is well supported by other restraints. A low score indicates "lonely" and therefore "dangerous" restraints with a potentially high impact on the calculated 3D structure.

Further reading:

• Mumenthaler & Braun. J. Mol. Biol. 254, 465-480 (1995).