ANGLES (CCP4: Unsupported Program)
NAMEangles - bond lengths, bond angles and dihedral angles from coordinate files
SYNOPSISangles XYZIN foo_in.pdb ANGDAT foo_in.prt ANGOUT foo_out.ang PLOT foo_out.plt
DESCRIPTIONThis program computes bond lengths, bond angles and most usefully dihedral angles for proteins or other molecules. A Ramachandran plot may also be produced.
Warning! At present, the program will give incorrect angles across breaks in the chain.
INPUT AND OUTPUT FILES
KEYWORDED INPUTAll commands are introduced by keywords, with free format numbers. Only the first 4 characters of the keyword are used, and all are optional.
TITLe <title>Title for plot.
NODIDo not calculate dihedral angles (default: do).
DIHEdralWrite calculated dihedral angles to a file with logical name ANGOUT (default: write only to log file).
ALLOed [NEW|OLD]Either the new or old allowed regions of the Ramachadran plot will be marked. The default is the new region.
NOPLotDo not draw Ramachandran plot (default do).
LABEL <subkeywords>Labelling options for Ramachandran plot. Possible subkeywords:
NOTItleNo labels or text on plot. This may useful for publication plots.
CHAIn <IDCH>Select all residues in chain with chain label IDCH (1 character). Default, select all residues or see RESIdue commmand.
RESIdue <R1> <R2>Select all residues between residue R1 and R2 inclusive. Default, select all residues or see CHAIn commmand. <R1>, <R2> are residue names which may be numbers, or a 3-digit number + 1-character chain identifier.
BOND <ERRL>Compute bond lengths (default if absent, do not compute bond lengths). <ERRL> list bonds whose fractional error is greater than <ERRL> (if ideal bond lengths are given).
ANGLe <ERRA>Compute bond angles (default if absent, do not compute bond angles). <ERRA> list angles whose fractional error is greater than <ERRA> (if ideal bond angles are given).
Library file (ANGDAT)This file contains the definition of lengths and angles to be calculated. It consists of four parts.
Unix example script found in $CEXAM/unix/runnable/
VMS example script found in $CEXAM/vms/
SEE ALSODISTANG, PROCHECK