Experts:
I am working on a dimer structure which has 1,2 molecules in asymmetry
unit. Its space group is P21.
Now I am applying (-x,y+1/2,-z) onto 1,2 then get 1',2'. I expect the
rotation angle between 1' and 2 should be the same as 1,2.
I use xplor to do the above operation.
I load 1 and 2 pdb file seperately, then do:
coor fit end
the out put is like this:
Spherical polar angle: 85.2725 27.095 180.9102(kappar)
Rotation angle 179.0898 at -0.8872 -0.0824 0.4539
Ok, now I load 1 then:
coor fractionalize
coor rotate ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
coor translate (0 0.5 0)
coor orthogonalize
coor write
I get 1' pdb file.
then load 1' and 2 file, do coor fit, get the output:
Spherical polar angle: 90.4567 117.0950 189.4547(kappar)
Rotation angle 170.5453 about axis 0.4555 0.0080 0.8902
My question is why the rotation angles are not same before and after
symmetry operation?
Would be grateful for any comment!
Naiming