TLSEXTRACT (CCP4: Supported Program)

NAME

tlsextract - extracts the TLS group description from a PDB file and outputs a TLS description file in RESTRAIN/REFMAC format

SYNOPSIS

tlsextract XYZIN input.pdb TLSOUT output.tls

DESCRIPTION

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, and ANISOANL.

INPUT AND OUTPUT FILES

Input

XYZIN
Coordinate PDB file with TLS group descriptions contained in REMARK records.

Output

TLSOUT
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.

KEYWORDED INPUT

There are no keywords.

EXAMPLES

tlsextract XYZIN 8rxn.pdb TLSOUT 8rxn.out.tls

The file 8rxn.out.tls contains:

REFMAC
 
TLS
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

BUGS

The atom selection keywords for the TLS group descriptions are not written to the PDB REMARK records, so this program assumes all atoms are selected.

AUTHOR

SEE ALSO