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[ccp4bb]: nucleic acids and alternate conformations within a strand: refmac5
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I apologize if this has been answered before but my search did not turn
up anything.
I am refining a nucleic acid, one strand of which has two consecutive
nucleotides (backbone + ribose + base) that have two alternate
conformers.
I haven't been able to get refmac5 to allow me to do this.
If I focus on the first of the two, and break the chain so that it
becomes the 3' end of a chain, rather than an internal nucleotide, I can
get refmac to refine the two conformations. However if I make two
alternative 3' ends that are instead of one residue long, two residues
long, refmac no longer allows me to do this. Therefore I think I can
safely conclude it is a problem with wanting to have more than one
residue as an alternate conformer, rather than some other sort of syntax
error.
The error refmac reports in the cases where it doesn't work is:
ERROR: in chain SS residue: 120
different residues have the same number
There is an error in the input coordinate file
At least one the chains has 2 residues with the same number
Check above to see error
Any suggestions for a workaround?
Thanks in advance.
Bill Scott