5 Dec
2006
5 Dec
'06
9 a.m.
Hi there,
I am using the model.write_data function with output='PSA' to calculate the atomic solvent accessibility. The 'output.sol' pdb file has two new columns on the right. I figured out that the rightmost column must be the atomic solvent accessibility values. But what is the meaning of the one to the left (the second rightmost column)?
Second question: these two new columns seem 'right shifted' as compared to the Occupancy value (should have column range 55-60) and B-value (expected between 61-66). This shift messes up with other applications that use these arrays. Am I wrong about this shift? If now, can the model.write_data function easily be corrected?
thanks
Attila