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Re: [ccp4bb]: From (psi phi kappa) to 3 by 3 rotational matrix - advice retraction
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Again, a million thanks to your warm suggestions.
I got the same 3 by 3 rotational matrix as many of you mentioned. The
only problem now is the translational vector. As Robert kindly pointed
it out, the input is:
translation=(0.00000000 95.49215467 0.00000000 )
And the result is:
Translation vector = ( -88.6619 130.9580 0.0000)
But I don't know where does (0.00000000 95.49215467 0.00000000 ) come
from (or it is just an example). I tried to figure it out by myself from
substracting the coordinates of my 2 heavy atom's pdb file (from CNS
ATOM 1 1 SITE 1 20.536 19.662 -0.188 1.00 26.50 SITE
ATOM 2 2 SITE 2 -10.541 64.429 7.276 1.00 27.46 SITE
(31.077 -44.767 -7.464)
Since each molecule only has one heavy atom biding site, by connecting
these two heavy atoms, I should be able to get a vector indicating the
relative location of the two molecules in the asymmetric unit. Could
somebody let me know whether my assumption is correct?
Regarding the CNS get_ncs_matrices.inp program, I guess I would need it
later on to refine the NCS data. Currently, I am unable to benefit from
it because I am still solving the structure of the protein.