Re: [ccp4bb] REFMAC and Hetroatoms

2007-09-19 Thread Eleanor Dodson
You need the atom name CA and CL moved one space to the left relative to C O N etc.. And correct the atom type in cols 76?? from C to CL and CA ( again moved one space to left) Eleanor Vineet Gaur wrote: Hi all i am having Ca2+ and Cl- as hetroatoms in my protein structure. while doing refin

Re: [ccp4bb] REFMAC and Hetroatoms

2007-09-18 Thread Manish C Pathak
Dear Vineet, It seems, in your input PDB file the atom level for CA and CL in the last column is C. It should be CA & CL respectively. The atom name in the input file and Dictionary doesn't match. all the best Manish Vineet Gaur <[EMAIL PROTECTED]> wrote: Hi all i am having Ca2+ and Cl