Here is an explanation of the fields in a ZDOCK
output file.
Italics denote additions to the original ZDOCK file format,
implemented in ZDOCK 3.0.2 and ZDOCK 2.3.2
- Header lines: The first five lines (four lines for
the original ZDOCK file format) provide the names of the input pdb
files, as well as parameters for the initial positioning of the
structures.
- The first line is the size N of the NxNxN grid used in the
docking, the spacing between grid cells (always 1.2 A), and
whether the receptor or ligand was fixed during docking (0 =
receptor, 1 = ligand).
- The next line gives the initial rotation of the receptor in
Euler angles.
- The next line is the initial rotation of the ligand in Euler
angles (this is non-zero if the seed is set using "-S seed" in the
command line).
- The next line is the receptor file, followed by its initial
translation (x, y, z) to center.
- The next line is the ligand file, followed by its initial
translation (x, y, z) to center.
- Prediction lines: After the header lines, each
line describes a rotation and translation for the ligand with respect
to its initial positioning.
- The first three columns are the Euler angles (in radians) for
rotating the ligand.
- The next three columns are the grid positions describing the
translation of the ligand with respect to its starting point.
- The final column is the ZDOCK score (see the references for
more on the ZDOCK scoring function).
The predictions are sorted by ZDOCK score, with the predictions deemed
better by ZDOCK found closer to the top of the file. The complexes
generated by create.pl are numbered in this order as well (i.e. line
number 6 provides complex.1, line number 7 provides complex.2, etc.).