This is a program to calculate PSAIA of proteins and then give a series of residue patchs which may contain possible binding sites of proteins.

This program needs pdb-format files of proteins, you can download them from RCSB PDB: Homepage.

This program needs Naccess, you can download it if from http://www.bioinf.manchester.ac.uk/naccess/ and then put the directory named naccess2.1.1 in Program/.

If you already have the Naccess , please perform the following operations :

sudo apt-get install csh
cd Program/naccess2.1.1/
csh install.scr
cd ../../

To use Qcontacts in Program/, you need to install the corresponding dependencies :

sudo apt-get install lib32z1

or

sudo apt-get install lib32ncurses5

After this, run the following order:

cd Program/Qcontacts
ldd Qcontacts

If you can see its dependencies, you can go on . If not, you need to check if the versions of the relevant libraries are correct.

Put pdb files of proteins in the folder named /data/pdb/.

Then run the following order to run:

bash main.sh

You can change the number of top patches in sort_patch.sh

Then, you will get the results in the folder: /result/

If you have any questions, please contact with: 13168@ruc.edu.cn