Protect angles in helices when adjacent to prolines (2nd try) #675
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The current implementation weakens helical BB-BB-BB angles whenever a Pro is present, which makes sense. The helical dihedrals, however, are never switched off (shouldn't they be?). Helix BB-BB-BB angles centered on Pro are, therefore, protected by type 10 angles from reaching 180 deg. Angles involving adjacent residues, however, are problematic because they are also weakened, but not protected by type 10 potentials. This PR fixes that.
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Should be good to go, @pckroon. |
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Re-submitting this PR because its original incarnation (#673) was mistakenly closed too early. See the discussion there.
The current implementation weakens helical BB-BB-BB angles whenever a Pro is present, which makes sense.
The helical dihedrals, however, are never switched off (shouldn't they be?). Helix BB-BB-BB angles centered on Pro are, therefore, protected by type 10 angles from reaching 180 deg.
Angles involving adjacent residues, however, are problematic because they are also weakened, but not protected by type 10 potentials. This PR fixes that.
Fixes #674.