From: REX PALMER
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From: Eleanor Dodson
watertidy did this, albeit in a non-standard PDB nomenclature
It matches waters associated with chain A say into an associated CHAIN R say with the matching residue number and a code to indicate whether it is linked to N O OG ODi NDi ...
ie a water hydrogen bonded to N A 1 would be labelled OW0 R 1
a water hydrogen bonded to ND1 A 1 would be labelled OW4 R 1
etc.
Then you can link the atoms in CHAIN R to another set of labels in CHAIN S
However the PDB wont accept this!
Once waters have been located and refined is there a program that analyses their positions
in terms of solvation shells?
Can the results be compared easily with those from related known
protein structures?
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From: Eleanor Dodson
It matches waters associated with chain A say into an associated CHAIN R say with the matching residue number and a code to indicate whether it is linked to N O OG ODi NDi ...
ie a water hydrogen bonded to N A 1 would be labelled OW0 R 1
a water hydrogen bonded to ND1 A 1 would be labelled OW4 R 1
etc.
Then you can link the atoms in CHAIN R to another set of labels in CHAIN S
However the PDB wont accept this!
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