Hello, <br><br>A portion of my structure have two conformations at an interface between two (NCS) protein chains -in addition to other alternates conformations elsewhere.<br>In both chains, I defined alt_A as one conformation and alt_B as the second conformation, and also for the waters in this region.<br>
I would like to constrained the occupancy of these conformations.<br>I though that the following selections would do the job:<br><br>occupancies {<br> constrained_group {<br> selection = "(chain A or chain B) and (resseq 105 or resseq 110:112 or resseq 140:143) and altid A"<br>
<br>After refinement, all alt_A selected residues do have the same occupancy, but not the same occupancies for alt_B and the sum for one residue (occu alt_A +occu alt_B) is not 1.<br>Adding a second group with the same selection but "altid B", constrains also the alt_B occupancies but the sum is still not 1.<br>
<br>How should I defined my group(s)?<br>Is it possible to select several non continuous residues from one chain (that's for the waters) without repeating each time "or resseq" ?<br><br>Best regards, <br>Lionel<br>