title: DSSPcont: Continuous secondary structure assignments for proteins.
abstract: The DSSP program automatically assigns the secondary structure for each residue from the three-dimensional co-ordinates of a protein structure to one of eight states. However, discrete assignments are incomplete in that they cannot capture the continuum of thermal fluctuations. Therefore, DSSPcont (http://cubic.bioc.columbia.edu/services/DSSPcont) introduces a continuous assignment of secondary structure that replaces 'static' by 'dynamic' states. Technically, the continuum results from calculating weighted averages over 10 discrete DSSP assignments with different hydrogen bond thresholds. A DSSPcont assignment for a particular residue is a percentage likelihood of eight secondary structure states, derived from a weighted average of the ten DSSP assignments. The continuous assignments have two important features: (i) they reflect the structural variations due to thermal fluctuations as detected by NMR spectroscopy; and (ii) they reproduce the structural variation between many NMR models from one single model. Therefore, functionally important variation can be extracted from a single X-ray structure using the continuous assignment procedure.
authors.affiliation: CUBIC, Department of Biochemistry and Molecular Biophysics, Columbia University, 650 West 168th Street BB217, New York, NY 10032, USA. carter@cubic.bioc.columbia.edu
authors.forename: Phil
authors.initials: P
authors.lastname: Carter
authors.forename: Claus A F
authors.initials: CA
authors.lastname: Andersen
authors.forename: Burkhard
authors.initials: B
authors.lastname: Rost
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D006860:Hydrogen Bonding; D020407:Internet; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry; D012984:Software; D014584:User-Computer Interface
chemical_list: D011506:Proteins