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> > > for residue in project.molSystems[0].chains[0].residues: > > > Residue_Number= residue.seqId # (or residue.seqCode for user-defined) > > > Residue_Name1= residue.chemCompVar.chemComp.code1Letter > > > Residue_Name3= residue.chemCompVar.chemComp.code3Letter > > > > Also, Residue_name3 = residue.ccpCode > > > > (a derived attribute, but convenient) > > This will probably work in standard cases, but is not fully correct - the > ccpCode is often the same as the code3Letter, but not always. There is > also no restriction on the ccpCode - it could be longer than 3 characters. > The code3Letter is only set if it is defined within the E-MSD database > (which is based on the PDB). For info, ccpCode is what is usually displayed within Analysis. This does not affect the regular amino acid codes but does mean that, for example, adenosine nucleotides in DNA are "A", rather than the proper 'three' letter code "DA". Tim ------------------------------------------------------------------------------- Dr Tim Stevens Email: [log in to unmask] Department of Biochemistry [log in to unmask] University of Cambridge Phone: +44 1223 766022 (office) 80 Tennis Court Road +44 7816 338275 (mobile) Old Addenbrooke's Site +44 1223 364613 (home) Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23 United Kingdom http://www.pantonia.co.uk ------------------------------------------------------------------------------- ------ +NH3CH(CH(CH3)OH)C(O)NHCH(CH(CH3)CH2CH3)C(O)NHCH(CH2CH2SCH3)CO2- ------- -------------------------------------------------------------------------------