-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear ARKO,
you can edit the PDB file by doubling the line of the respective water, assign the the "Alternate location indicator" (column 17) to 'A' and 'B' (see e.g. http://www.wwpdb.org/documentation/format33/sect9.html#ATOM), and change the coordinates from 'B' to the second peak. Make sure that the water is not near a symmetry axis - there are often artefact of density near symmetry elements. Tim On 03/07/2012 02:20 PM, arka chakraborty wrote: > Hi all, > > I am having a structure where there is a disordered water .I have fixed one > water into the density, yet there is a positive density about 1.6 ang away. > I want to put in another water and attribute 0.50 occupancy to each of the > the waters while attributing them to one water in reality. I would like to > know how to modify the pdb so that phenix.refine accepts it. > > Thanks in advance, > > Regards, > > ARKO > - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFPV3nDUxlJ7aRr7hoRAhexAKDjXUiCo3NfZBOQF9CICMA+WeJ6WgCgsmyO IVxnxkZNnSxXiIF2LNdr8AU= =E2g7 -----END PGP SIGNATURE-----
