Re: [ccp4bb]: Ion metals in pdb file

["David J. Schuller" <djs63@cornell.edu>]

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On Thu, 10 Jan 2002, Kiki Pavlou wrote:

> 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 
HETATM 1590 FE   HEM A 300      14.251   7.869  19.828  1.00 19.42          FE  
ANISOU 1590 FE   HEM A 300     3013   1766   2600   -424   -903    176      FE  

you might try putting things in the right columns.  some programs are 
picky about that.  the HETATM and ANISOU lines are from an O'fficially 
RCSB-blessed file for comparison.

the first clue was that your two lines don't even match up with each 
other.

cheers,

=======================================================================
"Now that I'm a cranky, constipated old man I can afford to say that
 the younger generation of scientists makes me sick to my stomach."
                                                  - C.M. Kornbluth
=======================================================================
                        David J. Schuller
                        modern man in a post-modern world
                        MacCHESS, Cornell University
                        djs63@cornell.edu