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Loop length distance restraints

Analysis of the high quality domains shows that the maximum distance between axial coordinates that can be bridged by a loop of residues is Å. Maps having any loop with distances larger than Å are removed. Å is added to allow for differences in the packing of database and query secondary structures, since similar structures with little sequence similarity can have shifts of up to Å [Holm \& C., 1995].

Care is taken to allow a range of possible positions for the match of query and database structures. This allows for errors in secondary structure prediction, which may fail to predict the precise start or end of correctly identified elements, and allows for the observed differences between the lengths of secondary structure elements within proteins having similar topologies despite no significant sequence similarity. For a position on a database secondary structure, and a minimum and maximum length for a query secondary structure, and , the range of allowable positions of the query residue on the database structure (of length ) is given by:
min
max
where is a leniency parameter, allowing for differences in the length of query and database secondary structures. allows for differences typical of those found in proteins having similar 3D structures despite no sequence similarity.


gjb@bioch.ox.ac.uk