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Dear Swastik,
unless this is a structure from neutron data I recommend not to
deposit hydrogen atoms at all, because their positions are calculated
rather than refined.
Best,
Tim
On 06/20/2013 11:40 AM, Swastik Phulera wrote:
> Dear All, I have been working on a high resolution protein
> structure using Shelx for refinement. In the PDB output by Shelxl
> the hydrogen atom names are in duplicate which is causing
> difficulty in PDB deposition. I am aware of the use of shelxpro's B
> option to prepare for pdb deposition, it unfortunately it does not
> save the H atoms. Is any one here aware of a way to save Hydrogen
> atoms correctly such that the prepared pdb file could be
> successfully submitted to PDB with the Hydrogens intact.
>
> Swastik
>
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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