Thanks, Pavel, I will recall this part of the article. I see I can have just one set of  R, p and q values for the whole structure (= all atoms). Best, Jorge On 2/12/24 11:19, Pavel Afonine wrote:

Hi Jorge,

...

    The ADP restraints I refer to in this discussion are the ones that would make B-factors of nearby atoms to influence (or more or less resemble) each other.     For some very disordered side chains, I would like to test "taking out" the "more disordered" atoms (maybe for high chi angle variability) of these restraints, for them to be more free to skyrocket, but also that they do not influence so much the main chain, in some cases where the flexibility difference between main and side chain seems to be significant.     Is there a way to do so?

not really, you can't exclude selected atoms from ADP restraints calculation. However, the way the restraints function is defined sort of intrinsically allows for something similar to what you describe, see formula (6) here:

https://journals.iucr.org/d/issues/2012/04/00/ba5180/index.html

Pavel

Pavel