Vu Thai wrote:
Hi,
I have a protein that binds nucleotides, and in my structure, it
appears that the binding pocket is partial occupied by ADP and AMP;
the beta phosphate of ADP is transfered to another molecule. I want
to refine the structure with both ADP and AMP modeled in the sight and
manually vary their occupancy to see what effects it will have. I was
wondering if I need to keep the RESID number the same for the AMP and
ADP molecule or do they need to be different?
Thanks,
vu
They can have different residue numbers - providing they have
occupancies which add up to < = 1.
But how completely do they overlap - you may do better to set the second
phosphate occ to 0.5 and keep all the other atomas of "ADP-" to 1.0
You can always describe the phenonomem in the text..
Eleanor
