fold_bp

pmlbeta.setbetahelix.fold_bp(sstype: str, selection: str = '(all)')[source]

DESCRIPTION

Adjust the torsion angles of an alpha- or beta-peptide to fold it into the desired secondary structure

USAGE

fold_bp sstype [, selection]

ARGUMENTS

sstype = string: the desired secondary structure. The following possibilities exist:
  1. a name from the secondary structure database (see command ssdb_list)
  2. two or three (for alpha- and beta-amino acids, respectively) space-separated floating point numbers in parentheses, corresponding to the backbone dihedral angles

The such given secondary structure will be applied to all residues in the selection.

Additionally, a space-separated list of the same length as the residues in the selection can be given in square brackets, containing entry names or angle tuples (or a mix of them), corresponding to the residues.

selection = the selection to operate on. Must be a single peptide chain with
unique and consecutive residue IDs (default: all)

EXAMPLES

fold_bp H14M, model valxval

fold_bp (-140.3 66.5 -136.8), model valxval

fold_bp [(-140.3 66.5 -136.8) (180 180 180) H14M], model tripeptide

SEE ALSO

ssdb_add, ssdb_del, ssdb_dihedrals, ssdb_resetdefaults, ssdb_list