Re: [ccp4bb]: Ion metals in pdb file

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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> Kiki Pavlou wrote:
> 
> Hi all,
> 
> I am wondering if anyone could propose any solutions to my problem:
> I am using Refmac 4.0 and I am trying unsuccessfully  to insert ion
> metals
> ( Calcium and Manganese) in my pdb file.
> The  input  file looks  as follows at this specific part:
> 
> ATOM    2214   MN   IUM  B    240               29.813  11.768
> 45.332   1.00  30.08                    B
> ATOM    2215   CA    IUM  B    241               26.948  11.566
> 48.495   1.00  20.07                    B
> 


 Have you got the lassic formatting error; metal IDs must be moved one
place to the left relative to C O N etc..
eg:
ATOM    751  O31 GMP G   1      60.502  10.064  21.976  1.00 34.46     
G    O  
ATOM    752  P3  GMP G   1      59.735  10.828  20.900  1.00 31.25     
G    P  
ATOM    751 MN   IUM G   1      60.502  10.064  21.976  1.00 34.46     
G    O  


 I thinkO always shifts the metal IDs back to the right,,
Eleanor