NAME
rigns3d - produces a file of ring-filling triangles from a PDB file
SYNOPSIS
rings3d [-bases] [-protein] [-sugars] < infile.pdb > outfile.r3d
rings3d searches through a PDB file looking for residues containing 5-
or 6-membered rings, then produces a Raster3D output file of ring-
filling triangles.
rings3d matches residue types from an internal list of residue and atom
names. It will fail to find residues not in its list, and fail to
recognize atoms with non-standard names.
EXAMPLES
render a DNA molecule with the bases filled in:
cat $R3D_LIB/dna.colours dna.pdb | rods -radius 0.05 > temp.1
rings3d -bases < dna.pdb > temp.2
cat temp.1 temp.2 | render -tiff dna.tiff
OPTIONS
-bases
Fills in purine and pyrimidine rings from A C G T U residues.
-protein
Fills in sidechain rings of HIS PHE TRP and TYR residues.
-sugars
[This is the default] Fills in pyranose rings of GAL GLC NAG NGA MAN
SIA residues.
BUGS
limited residue types
The database of residue types should be kept externally, so you don’t
have to rebuild the program to add a new type. There should be an
option to search for ring systems in un-recognized residue types.
crinkled planes
There should be an option to do a least-squares best plane through
supposedly flat rings. Then again, seeing a crease in a "flat" ring may
force people to consider whether their planarity restraints are tight
enough.
SOURCE
anonymous ftp site:
ftp.bmsc.washington.edu
web URL:
http://www.bmsc.washington.edu/raster3d/raster3d.html
contact:
Ethan A Merritt
Dept of Biological Structure Box 357742
University of Washington, Seattle WA 98195
merritt@u.washington.edu
SEE ALSO
Raster3D(l)
AUTHORS
Ethan A Merritt.
This manual page was written by Nelson A. de Oliveira
<naoliv@gmail.com>, for the Debian project (but may be used by others).