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Allow creating distance restraints to geometric features #58

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benmwebb opened this issue Feb 15, 2018 · 3 comments
Closed

Allow creating distance restraints to geometric features #58

benmwebb opened this issue Feb 15, 2018 · 3 comments

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@benmwebb
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We can currently store in the dictionary that a residue was restrained to be a certain distance from another residue. However, in our IMP models we often restrain the distance between a residue and an absolute point in space, an axis, a plane, or some other geometric feature. For example, in our models of nuclear pores, we typically orient the system so that the pore aligns with the z axis and the membrane lies in the xy plane. We can then restrain a protein to lie on the nuclear side of the complex (below the xy plane), the cytoplasm side (above the xy plane), or towards the membrane (distance from the surface of a half torus lying in the xy plane, as in the grey region at https://salilab.org/img/gallery/image16_full.gif).

We would like to be able to

  • define these features in the mmCIF file with names
  • show that certain residues are restrained to the features
  • visualize the features in ChimeraX
@brindakv
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@benmwebb Please check the geometric object spatial restraint definitions and suggest any revisions required.

@benmwebb
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Looks good to me so far. I'll have a go at updating the NPC output to use them and see if I run into any problems.

@brindakv
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brindakv commented Aug 3, 2018

This has been addressed in the recent dictionary update.

@brindakv brindakv closed this as completed Aug 3, 2018
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