Many thanks to all who replied. The best scheme seems to be to add the new
waters into the main molecule and then make use of the options to renumber them
and change the chain ID later on. This has the added advantage of avoiding the
situation where, if you are not careful with the 'Place atom at pointer'
options, some of the new waters go into Pointer-Atoms and some go into the main
molecule.
On Tuesday, 30 April 2019, 21:23:55 BST, Eleanor Dodson
<[email protected]> wrote:
Not a solution to your problem - just a way to avoid it.. I always put the
waters into the original file - you can always delete them or change the
occupancy if there is a clash..Eleanor
On Tue, 30 Apr 2019 at 21:21, Jonathan Cooper
<[email protected]> wrote:
One thing I have wondered about Coot is when you add new waters into the
structure and these go into a molecule called 'Pointer Atoms...', I have never
worked out how to get the symmetry mates of these newly inserted waters to
appear unless I eventually merge them into the same pdb file as the protein.
As an example, here is a newly inserted water molecule (A6) in Pointer-Atoms
close to a 2-fold:
http://www.ucl.ac.uk/~rmhajc0/watersym.jpg
Is there a trick to get its symmetry mate to appear without merging the pdb's?
I am trying to avoid the situation where you accidentally build two or more
waters into the same density because the symmetry mates are not showing and
have to go through all the waters again afterwards to sort it out. I have
checked the 'Show Symmetry' box for that molecule and I have tried changing the
radius, etc.
Any clues much appreciated.
Jon.C.
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