OversaturatedHbondAcceptorFilter

This page was last modified on 22 May 2016 by Vikram K. Mulligan (vmullig@uw.edu), Baker laboratory. Back to Filters page.

OversaturatedHbondAcceptorFilter

This filter counts the number of hydrogen bond acceptors that are receiving hydrogen bonds from more than the allowed number of donors. If the count is greater than a threshold value (default 0), the filter fails. This filter is intended to address a limitation of Rosetta's pairwise-decomposible hydrogen bond score terms: it is not possible for a score term that is examining the interaction between only two residues to know that a third is also interacting with one of the residues, creating artifacts in which too many hydrogen bond donors are all forming hydrogen bonds to the same acceptor.

<OversaturatedHbondAcceptorFilter name="(&string)" scorefxn="(&string)" max_allowed_oversaturated="(0 &int)" hbond_energy_cutoff="(-0.1 &Real)" consider_mainchain_only="(true &bool)" donor_selector="(&string)" acceptor_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.
max_allowed_oversaturated: How many oversaturated acceptors are allowed before the filter fails? Default 0 (filter fails if any oversaturated acceptors are found).
hbond_energy_cutoff: A hydrogen bond must have energy less than or equal to this threshold in order to be counted. Default -0.1 Rosetta energy units.
consider_mainchain_only: If true (the default), only mainchain-mainchain hydrogen bonds are considered. If false, all hydrogen bonds are considered.
donor_selector: An optional, previously-defined ResidueSelector that selects the subset of residues that can donate hydrogen bonds. If not provided, the whole structure is scanned for donors.
acceptor_selector: An optional, previously-defined ResidueSelector that selects the subset of residues that can accept hydrogen bonds. If not provided, the whole structure is scanned for acceptors.