CAVENV (CCP4: Supported Program)
NAMEcavenv - Calculates cavities in macromolecular structures
SYNOPSIScavenv xyzin foo_in.pdb mapout foo_out.map
DESCRIPTIONCAVENV produces a map from an input model structure, which is designed to help visualise cavities in the protein. By default, the program produces a "cavity" map in which each grid point is given a value equal to the distance of the closest atom, minus its Van der Waals radius, up to a maximum of <maxrad> (maximal probe radius to be tested). Thus the grid values are zero within the Van der Waals envelope of the protein. Outside this envelope, the value represents radius of the largest probe that access that grid point. In the middle of solvent regions, the grid value is that of the largest probe considered <maxrad>.
If one of the keywords ENVPROTEIN, ENVNCS or ENVSOLVENT is given, then a mask is produced instead of the cavity map.
INPUT AND OUTPUT FILESThe following input and output files are used by the program:
TITLE <title string>Job title. Included in MAPOUT header.
Default is "From CAVENV".
RADMAX <maxrad>Maximum probe radius to be tested in Angstrom.
Default is 3.0
RANGE <nfirst> <nlast>Residue range of atoms to be included from XYZIN. This applies to all chains.
Default range is 1 to 10000.
EXCLUDE <atomname>Atoms to be excluded from XYZIN, e.g. "EXCLUDE NZ". Several EXCLUDE cards may be given (up to a maximum number which is currently 150).
CELL <a> <b> <c> [ <alpha> <beta> <gamma> ]Input cell parameters explicitly. If omitted, program will try to obtain cell parameters from XYZIN.
SYMM [<spacegroup number> | <spacegroup name> | <symmetry operations> ]Input spacegroup explicitly. If omitted, program will try to obtain spacegroup from XYZIN.
AXIS <fast axis> <medium axis> <slow axis>Specify the axis order for the output map, where each axis is one of "X", "Y" or "Z".
Default is "AXIS X Y Z".
GRID <nx> <ny> <nz>
Number of sampling divisions along whole cell edges.
XYZLIM <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>
Range of unit cell to be included in output map.
<xmin> <xmax> etc. are minimum and maximum grid numbers
along each cell edge.
ENVPROTEINInstead of the default cavity map, MAPOUT will contain a protein mask with 1's within the protein region and 0's in the solvent region. The solvent region is defined as the volume accessible by a probe of radius <maxrad> (see RADMAX keyword).
ENVNCS <numncs>As ENVPROTEIN, but masks will be generated for <numncs> NCS-related molecules. This card should be followed by 3 x <numncs> records specifying the NCS operators. Each record consists of 3 elements of the rotation matrix and one element of the translation. The first group of three records will usually represent the identity:
1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0
ENVSOLVENTInstead of the default cavity map, MAPOUT will contain a solvent mask with 1's within the solvent region and 0's in the protein region. The solvent region is defined as the volume accessible by a probe of radius <maxrad> (see RADMAX keyword).
ENDEnd of the keyword list
Runnable examples using rnase data
Other examples[job example (unix)]
cavenv xyzin model.pdb mapout output.map << eof range 1 2000 ! include this residue range radmax 3.0 ! add 3.0 Angstroem to R_vdw TITLE probe sizes < 3 Angstroem ! title for cavity map or envelope CELL 100. 100. 100. 90. 90. 90. ! unit cell (can be artificial) AXIS X Y Z ! fast, medium and slow map index GRID 200 200 200 ! Ngrid along A/B/C for unit cell XYZLIM 46 102 58 144 166 224 ! grid limits along A/B/C SYMMETRY 1 ! space group ENVNCS 6 ! make envelope for a hexamer 1.0 0.0 0.0 0.0 ! 0.0 1.0 0.0 0.0 ! 1st ncs operation 0.0 0.0 1.0 0.0 ! -0.496382 0.868067 -0.008077 21.3054 ! -0.868089 -0.496407 -0.001331 39.5577 ! 2nd ncs operation -0.005165 0.006350 0.999966 44.4143 ! -1.000000 -0.000038 0.000297 44.4809 ! 0.000039 -1.000000 0.000687 92.5910 ! 3rd ncs operation 0.000297 0.000687 1.000000 66.5566 ! -0.498075 -0.867075 0.010130 44.8044 ! 0.867133 -0.498059 0.004165 1.1216 ! 4th ncs operation 0.001434 0.010859 0.999940 88.5292 ! 0.498336 0.866924 -0.010155 -0.3177 ! -0.866981 0.498328 -0.003483 91.4965 ! 5th ncs operation 0.002041 0.010540 0.999942 21.9734 ! 0.496579 -0.867951 0.008414 23.1853 ! 0.867971 0.496611 0.002098 53.0822 ! 6th ncs operation -0.005999 0.006261 0.999962 110.9757 ! eof
BugsThe main memory requirement is holding the map in memory. The program is currently dimensioned to hold a maximal map size of 3375000 (150*150*150) grid points. If this is too large for your system, then you need to change the value of NMAP in 1 PARAMETER statement in the source code, and recompile.
SEE ALSOareaimol - Analyse solvent accessible areas
AUTHORSANNE VOLBEDA, IBS/LCCP GRENOBLE
CCP4 version - Martyn Winn