CalcChiPDB.c

REAL CalcChi(PDB *pdb, int type)

Inputs

PDB *pdb PDB linked list
int type Torsion type (see below)

Returns

REAL Torsion angle

Description

Calculates a sidechain torsion angle from a pdb linked list. The atoms to be included in the calculation are specified by type.

type Atom names Sequential atom numbers

0 N, CA, CB, XG (0 - 1 - 4 - 5) 1 CA, CB, XG, XD (1 - 4 - 5 - 6) 2 CB, XG, XD, XE (4 - 5 - 6 - 7) 3 XG, XD, XE, XZ (5 - 6 - 7 - 8)

Created: 13.05.92 Last Modified: 27.02.98