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Hydrogen bond analysis was carried out using the ptraj module of Amber9 with a distance cut off of 3Å and an angle cut off of 120.0 degrees.
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It provides several options such as search depth, distance cut-offs, atom- and pharmacophore typing.
All geometrical encodings support the d parameter which defines the distance cut-off between two atoms.
The tree was calculated with a representative of each sequence type defined at 0.01 distance cut-off.
I'm not sure what the distance cut-off is but there are approximately 25 markets within 2.4 miles of where I am.
The user can change the cut-off distance for hydrogen bonds and nearby residues by sliding the corresponding distance cut-off bar.
The complexity of both approaches can reduced by limiting the search depth for topological fingerprints or by introducing a distance cut-off for geometrical fingerprints.
We set distance cut-offs to range from 4.0 to 9.0 Å (Section S1.1).
Equivalently, GDD-agreement increases as the distance cut-off increases for most of the models.
Since choosing an optimal distance cut-off is an important problem in network-based analyses of protein structures, our results imply that distance cut-offs lower than 6.5 Å might need to be used for RIG construction.
This is true for all nine proteins, all three contact types, and all 19 distance cut-offs with the exception of the lowest distance cut-offs for "SC" contact type (Figure S1.28 to Figure S1.36).
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