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Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical features Export

Biopolymers, Vol. 22, No. 12. (December 1983), pp. 2577-2637.

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For a successful analysis of the relation between amino acid sequence and protein structure, an unambiguous and physically meaningful definition of secondary structure is essential. We have developed a set of simple and physically motivated criteria for secondary structure, programmed as a pattern-recognition process of hydrogen-bonded and geometrical features extracted from x-ray coordinates. Cooperative secondary structure is recognized as repeats of the elementary hydrogen-bonding patterns ldquoturnrdquo and ldquobridge.rdquo Repeating turns are ldquohelices,rdquo repeating bridges are ldquoladders,rdquo connected ladders are ldquosheets.rdquo Geometric structure is defined in terms of the concepts torsion and curvature of differential geometry. Local chain ldquochiralityrdquo is the torsional handedness of four consecutive Calpha positions and is positive for right-handed helices and negative for ideal twisted beta-sheets. Curved pieces are defined as ldquobends.rdquo Solvent ldquoexposurerdquo is given as the number of water molecules in possible contact with a residue. The end result is a compilation of the primary structure, including SS bonds, secondary structure, and solvent exposure of 62 different globular proteins. The presentation is in linear form: strip graphs for an overall view and strip tables for the details of each of 10.925 residues. The dictionary is also available in computer-readable form for protein structure prediction work.


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