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IUPAC_MODEL -- standardize certain dihedral angles

Requirements:
MODEL

Description:
This routine swaps specific pairs of atoms within some residues of MODEL so that certain dihedral angles are within $\pm 90$${}^{o}$, satisfying the IUPAC convention [IUPAC-IUB, 1970,Kendrew et al., 1970]. These residues, pairs of atoms, and dihedral angles are:

It is possible that for distorted sidechains, neither of the two possibilities satisfies the IUPAC convention. In such a case, a warning message is written to the log file.

Example:


# This will swap certain atom names in some planar sidechains to satisfy
# the IUPAC convention.
SET OUTPUT_CONTROL = 1 1 1 1 0
READ_MODEL FILE = '2abx'
IUPAC_MODEL
WRITE_MODEL FILE = '2abx.iup'



Ben Webb 2004-10-04