PURPOSE OF PROGRAM: Calculates inter-atomic distances between a (specified)
source atom and all target atoms given a structure file in PDB format.
USAGE: disCal infile atom resnum [disCutOff] [-i]
COMMAND LINE ARGUEMENTS:
disCal: Name of the program
infile: Structure file in the "XPLOR PDB" format. Program considers
only lines begginning with "ATOM" as atoms having cartesian
coordinates - other lines are ignored (such as those containing
keywords such as "REMARK" or "END". Column ranges and
identities are assumed as follows:
Identity Column Range Data Type
Atom Designator (HA, etc) 1....4 String
Atom Index 6...10 Integer
Atom Type (Phe, Arg, etc) 12..15 String
Residue Type 18..20 String
Residue Number 22..26 Integer
X Coordinate 31..37 Float
Y Coordinate 39..46 Float
X Coordinate 48..54 Float
Occupancy 56..60 Float
B-factor 62..66 Float
Segment ID 73..76 String
atom: Specifies the name of the "source atom". It is either the name
of an atom contained in the XPLOR PDB file or an xplor-type
wild-card (such as HB# or HG*) Note * wildcards are only valid
for LEU or VAL). In the case of # or * atom wildcards, averaging
for all atoms designated by the # or * is active. Note that when
using the * wildcard for atom designators, it must be enclosed
in single quotes (in order to isolate this from the shell).
resnum: Specifies the residue number - Must fall within the range
specified by the sequence.
-i: Specifies that intraresidue atoms be included in the search
field. The default is to exclude such atoms from the search
disCutOff: Real number (in units of Angstroms) that specifies the radius
of a sphere which rediates from a (specified) source atom.
It determines whether a particular target
atom is within a distance, d, of the source atom.