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cuiqin0704

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[求助] 求助，Zdock在线结果的分析已有1人参与

在线进行了Zdock后，输出的结果很多数据不知道代表的什么意思？如下面数据，每一列代表的什么意思啊？
MET376
108    1.2    1
-2.617994    1.554776       0.100351
2.380392       2.500101       -0.120466
lig.job57584.bl.pdb    -9.469  21.390  0.478
rec.job57584.bl.pdb    7.098 5.728 27.139
0.000000       1.413347       -1.339188    90    94    98    183.595
-0.261799    1.135834       -1.431087    88    96    100    179.319
-0.261799    1.325504       -1.671296    87    97    101    174.529
0.785398       2.104282       -0.813972    92    84    100    174.257
0.261799       2.104282       -0.813972    90    88    100    172.606
0.523599       2.187132       -0.479875    91    88    98    166.954
-0.261799    1.413347       -1.339188    88    97    100    165.034
0.523599       1.982574       -1.115518    91    85    102    164.860
0.523599       2.104282       -0.813972    91    86    100    163.647
-2.879793    1.506530       1.988858       88    96    101    160.265
0.261799       2.187132       -0.479875    91    89    98    159.967
0.523599       1.128190       -2.288622    92    87    5    156.613
0.261799       2.343981       -1.040456    90    86    102    156.279
0.000000       1.721184       -0.153948    92    88    98    156.124
-0.261799    2.247462       0.191623       94    94    95    155.636
0.261799       1.909857       -0.381669    91    88    98    154.346

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1楼 2014-05-28 14:47:21

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zhangmao511

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【答案】应助回帖

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.).

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