I am currently trying to refine a structure where a 5 residue stretch of a
chain is in 2 conformations. Oddly enough, 1 of these 5 residues is in dual
conformations in both the conformations! Is there a conventional nomenclature
for defining such dual-dual conformations?
Refmac5 does not accept the intuitive way of naming such an atom.
For example: A normal dual conformer GLY would be named as AGLY and BGLY in PDB
file and this is acceptable to Refmac5
When I name a "dual-dual" GLY as AAGLY and BAGLY, Refmac5 fails! Any idea, WHY??
Thank you!
Here is the error log:
----------------
Logical name: ATOMSF, Filename: /programs/ccp4-6.0.2/lib/data/atomsf.lib
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
The program run with command: refmac5 XYZIN "/home/../myfile.pdb" XYZOUT
"...tmp" HKLIN "....mtz" HKLOUT "....tmp" LIBOUT "..._56_lib.cif"
has failed with error message
fmt: read unexpected character
apparent state: internal I/O
last format: (I4)
lately reading sequential formatted internal IO
***************************************************************************
#CCP4I TERMINATION STATUS 0 fmt: read unexpected character apparent state:
internal I/O last format: (I4) lately reading sequential formatted internal IO
----------------
