Programs in Physics & Physical Chemistry
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|Manuscript Title: A three-dimensional protein graphic program.|
|Authors: D.R. Lu, K. Park|
|Program title: PROPLT|
|Catalogue identifier: ABTB_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 60(1990)257|
|Programming language: Fortran.|
|Computer: IBM 3090-180E.|
|Operating system: VM/SP CMS.|
|RAM: 32K words|
|Word size: 60|
|Keywords: Protein structure, Protein graphics, Crystallography.|
Nature of problem:
Three-dimensional structure of a protein is displayed by a vector graphic algorithm. A protein molecule can be interactively rotated to show a three-dimensional image in any orientation. The protein molecule can also be enlarged allowing user to focus on a specific part of the molecule. Two data formats are supported by the program. They are the X-ray crystallographic protein structure coordinates from Brookhaven Protein Data Bank in New York, U.S.A., and the protein structure data format of the protein adsorption simulation program PROADS in the Computer Physics Communications (CPC) Program Library.
Rotation of a protein molecule in any given orientation corresponding to two rotational angles is carried out by rotating the Cartesian coordinates of the X-ray crystallographic structure of the protein or the protein structure from the program PROADS. Determination of the drawing algorithm for each amino acid residue and hydrogen atoms is based on the specific data arrangement of the two data formats. A three-dimensional image drawing strategy is used in which the thick bars represent the chemical bonds which are in the front and the thin bars represent the bonds which are away from the front. The program uses the DISSPLA subroutines to interface a mainframe computer and a color display device such as a color graphic terminal, is used to display the image.
The protein structure data is limited to the two formats mentioned above. The DISSPLA subroutines are needed for the image display. It should be noted that the DISSPLA subroutines are available in the mainframe computer system installed in most universities for public use in the United States.
About 0.5 min, depending on the job loading on a mainframe computer system.
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