Acceptance of Refined NMR Structures

The example input file below shows how to analyze a family of refined NMR structures produced by any method inside or outside X-PLOR. The protocol also produces a subfamily of accepted coordinates with criteria that the user can determine. In the example file below, it is required that no NOE distances be outside the distance bounds plus 0.5 Å, no dihedral angle restraint violations be greater than 5${}^{\circ}$, and the geometry be very tight. This is typical for very good NMR structures. For less ideal systems, these criteria may have to be relaxed. The filenames of the family of accepted coordinates are “accept 1.pdb" through “accept 10.pdb". (For analysis of other geometric and energetic properties, such as Ramachandran plots, see Chapter 5.)

accept.inp