CYANA Macro: habas

Parameters

range=integer range

(default: all residues)

angles=string

(default: CHI1)

tfcut=real

(default: 0.0)

continue

Description

Performs for all amino acid residues in the given range grid searches comprising the backbone dihedral angles φ, ψ and the given side chain angles. To specify more than one side-chain angle, the names must be given, separated by blanks and enclosed in double quotes. If the cutoff value for the local, fragment-based target function, fmax, is positive, then all conformations with a local target function value below fmax will be considered as allowed. Otherwise, a conformation will be allowed if no single restraint violation exceeds the corresponding cutoff value defined by the variables soft_upl, soft_lol, etc. Unless the continue option is set, the allowed ranges of dihedral angles will be initialized to allow all possible angle values before the grid searches are started. This macro provides the functions of the former Habas program (Güntert et al., 1989). The results include dihedral angle restraints and, if possible, stereospecific assignments for the diastereotopic groups in the fragment.

habas angles=”CHI1 CHI2*” tfcut=0.05 Perform grid searches for all amino acid residues including the dihedral angles φ, ψ, χ¹ and χ². Allow conformations with local target function values up to 0.05.