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This page was last modified on 7 July 2015 by Vikram K. Mulligan (vmullig@uw.edu), Baker laboratory. Back to Filters page.

HbondsToResidue

This filter counts the number of residues that form hydrogen bonds to a selected residue, where each hydrogen bond needs to have, at most, energy_cutoff energy. For backbone-backone hydrogen bonds, turn the bb_bb flag on.

This filter was originally written in the context of protein interface design, and was subsequently rewritten completely to be a general hydrogen bond counter. By default, all hydrogen bonds to a residue are counted. To count only hydrogen bonds between a residue and residues in other chains, turn off the from_same_chain flag. Alternatively, to count only hydrogen bonds within a chain, and not to other chains, turn off the from_other_chains flag.

<HbondsToResidue name="(hbonds_filter &string)" scorefxn="(&string)" partners="(&integer)" energy_cutoff="(-0.5 &float)" backbone="(false &bool)" bb_bb="(false &bool)" sidechain="(true &bool)" residue="(&string)" from_other_chains="(true &bool)" from_same_chain="(true &bool)" residue_selector="(&string)">
  • scorefxn: What scoring function should be used to score hydrogen bonds? Default is the global default scorefunction set with the "-score:weights" flag.
  • partners: How many H-bonding partners are expected? The number of partners detected must be equal to or greater than this value in order for the filter to pass.
  • backbone: Should we count hydrogen bonds involving backbone?
  • sidechain: Should we count hydrogen bonds involving sidechains?
  • bb_bb: Should we count backbone-backbone hydrogen bonds?
  • residue: The residue number whose hydrogen bonding we're examining. This can be a Rosetta number (e.g. "32"), a PDB number (e.g. "12B"), or a number based on reference poses (e.g. "refpose(snapshot1,35)"). See the note on this page about the RosettaScripts conventions for residue indices.
  • from_other_chains: Should we count hydrogen bonds between the specified residue and residues in other chains? Default true.
  • from_same_chain: Should we count hydrogen bonds between the specified residue and residues in the same chain? Default true.
  • residue_selector: The name of a previously-declared ResidueSelector. If used, only hydrogen bonds between the chosen residue and the subset of residues specified by the ResidueSelector will be counted. Optional.

See also