usage: csb-bfite [-h] [-c CHAIN] [-s {student,k}] [-a ALIGNMENT] [-o OUTFILE]
[-n NITER] pdb
Python application for robust structure superposition of an ensemble of structures. bfite models
non-rigid displacements in protein ensembles with outlier-tolerant probability distributions.
positionalarguments:
pdb full path to the ensemble
optionalarguments:-h, --help
show this help message and exit
-c CHAIN, --chain CHAIN
Chain (default=A)
-s {student,k}, --scalemixture {student,k}
Scale mixture distribution (default=student)
-a ALIGNMENT, --alignment ALIGNMENT
Alignment in fasta format defining equivalent positions Assumes that chain1 is the first sequence
of the alignment and chain2 the second sequence
-o OUTFILE, --outfile OUTFILE
file to which the rotated second structure will be written (default=bfit.pdb)
-n NITER, --niter NITER
Number of optimization steps (default=200)