[ccp4bb]: [CCP4]:Watertidy

["K.Manikandan" <kmani@physics.iisc.ernet.in>]

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Dear all, 

While running the 'watertidy', i am getting the following error
 
"NO-good chian id..."

Inputs: A PDB file and its 'distang' output(log file)

Since the protein has only one chain, PDB file contains chainId('A') only
for Protein atoms and no Id for water.
I have put chainId(as P)for water. Using distang, I have calculated only
distances between protein atoms and water molecules.

I have used the following script('watertidy'),

watertidy                          \
XYZIN  pdbrtux.ent \
XYZOUT  tidyrtux.ent \
DISTOUT  distrtux.log \
<< END-watertidy 
TITL Watertidy run on original pdbrtux.ent-file
SYMM 4
CHNID  A WATOUTID J RANGE 1  303
occw 0.01
WATID P
SHELL 1
end
END-watertidy

There are about 400 water molecules in the pdb file. But its giving output
nearly for 100 molecules, after that giving the error as mentioned
above.

Thanks in advance,

by,

Karuppasamy Manikandan.
Bio-Crystallography Groups,
Department of Physics,
Indian Institute of Science,
Bangalore,India.