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Hi Ezequiel,<br>
<br>
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<div id="yui_3_16_0_1_1455483927872_4897" dir="ltr">Sorry, my
previous email was incomplete. My structure has negative
density in the center of some disulfides (the magnitude of
this effect vary between different monomers in the ASU). I'd
like to refine the structure in an "artificial reduced form",
where cysteines involved in disulfides are treated in reduced
form, but repulsions originating from neighboring sulfur atoms
are turned-off, to monitor distances (I expect that SG atoms
remain close to 2 A), guided only by data.<br>
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<br>
there is no option like "disable non-bonded repulsions in a sphere
R=??? Angstroms around given atom". However, there are couple of
tricks to do what you want, such as defining bonds between atoms in
question with large sigma which will make them invisible to
restraints and also disable repulsions. Or playing with altlocs. <br>
<br>
You can check .geo file to see exactly what restraints atom in
question participates in.<br>
<br>
Pavel<br>
<br>
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