Detection of alternative conformations:Shift_plotandAC_predictionprograms

Abstract

Increased mobility of poorly ordered atoms compared to well ordered ones in unrestrained refinement was adopted as the basis for the development of a method for predicting alternative conformations. Two programs for the analysis of atomic mobility are presented.Shift_plotmay be useful for visual analysis of magnitudes of atomic shifts in refinement.AC_predictionimplements automatic decision-making procedures based on atomic shift magnitudes in unrestrained refinement to highlight the specific residues that are likely to harbour alternative conformations and that hence require checkingviaelectron density maps.