TLSEXTRACT (CCP4: Supported Program)
- extracts the TLS group description from a PDB file and outputs a TLS
description file in RESTRAIN/REFMAC format
This is a small utility program to extract one or more TLS group descriptions
from the REMARK records in a PDB file, and produce the equivalent description
used for input by other programs in the CCP4 suite such as: REFMAC, TLSANL,
Coordinate PDB file with TLS group descriptions contained in REMARK records.
TLS tensors for the groups extracted from XYZIN. Note that TLSOUT contains a
REFMAC record to flag the file contains tensor elements in the order used by
REFMAC, rather than the order used by RESTRAIN.
There are no keywords.
tlsextract XYZIN 8rxn.pdb TLSOUT 8rxn.out.tls
The file 8rxn.out.tls contains:
RANGE 'A 1.' 'A 52.' ALL
ORIGIN -0.050 -8.314 6.938
T 0.0024 0.0127 0.0068 -0.0055 -0.0003 -0.0005
L 0.5888 3.2351 0.5202 -0.0931 -0.0369 0.0968
S 0.0281 -0.0265 0.0324 0.5202 0.0968 -0.0931 0.0545 -0.0127
The atom selection keywords for the TLS group descriptions are not
written to the PDB REMARK records, so this program assumes all atoms
- Jay Painter email@example.com
- Ethan Merritt firstname.lastname@example.org