SHEET - Mark Sheets in a P3D Protein Plot

SHEET is a fairly elaborate program for modifying a P3D graphics file of a protein by adding arrows that denote "sheets". Sheets are formed by two or more subchains of the protein chain which "line up" closely.

In order to use SHEET, the user must already have a PDB (Protein Database) file containing information about the location of the residues making up the protein, and a P3D file containing instructions for displaying the protein. Moreover, the trailer of the P3D file should have been removed. When SHEET is called, it creates a new file comprising the original P3D instructions, followed by information describing the arrows, and the trailer. The resulting P3D file can be viewed, for instance, using the MP3D program.

Files you may copy include:

• sheet.f90, the source code;
• sheet_prb.f90, the calling program;
• sheet_body.p3d, the original P3D file body;
• sheet.p3d, the new P3D file, with sheets;
• sheet_prb.out, the sample output.

PDB files you may copy include:

• SHEET.PDB, a sample PDB file;
• 7WGA.PDB, a sample PDB file;
• 7TLN.PDB, a sample PDB file;

The list of routines includes:

• ANGLE_RAD_3D returns the angle in radians between two vectors in 3D.
• ARROWS writes P3D commands to draw the arrows for computed sheets.
• ATMDST computes the distance between atoms I and J.
• C_CAP capitalizes a single character.
• CROSS_3D computes the cross product of two vectors in 3D.
• DIGIT_TO_C returns the character representation of a decimal digit.
• DOT0_3D computes the dot product of (P1-P0) and (P2-P0) in 3D.
• ENORM0_3D computes the Euclidean norm of (P1-P0) in 3D.
• FILE_INSERT copies the contents of an input file into an output file.
• GET_BONDS finds all N-O and O-N hydrogen bonds between two subchains.
• GET_UNIT returns a free FORTRAN unit number.
• I_TO_S_ZERO converts an integer to a string, with zero padding.
• MATCHUP determines how two residue subchains are forming bonds.
• NORMALS writes P3D commands to draw cylinders for normal vectors.
• ORTPOL defines a least squares polynomial for given data.
• ORTVAL2 evaluates a least squares polynomial defined by ORTPOL.
• PDB_INIT initializes data associated with a given PDB file.
• PDB_READ reads the ATOM records in a PDB file.
• PI returns the value of pi.
• PLOT_SHEET writes P3D instructions for marking a single sheet.
• PLOT_SHEETS creates a P3D file with instructions for drawing sheets.
• ROTVEC rotates a vector around an axis vector in 3D.
• ROUND multiplies real vector entries by 10, and rounds to an integer.
• S_CAT concatenates two strings to make a third string.
• S_EQI is a case insensitive comparison of two strings for equality.
• SENSE determines whether residue ISTART bonds with JSTART or JSTOP.
• SETT assigns a suitable independent variable "T" to the data.
• SHEET computes local directions defining a sheet.
• SLATS writes P3D commands to draw cylinders for "slats" on the sheet.
• TANGS writes P3D commands to draw cylinders for computed tangents.

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