Grant
This is typically done by calculating the inertia tensor
based on any coordinates you want to consider (usually CA,C,N)
[x.x x.y x.z]
[x.y y.y y.z]
[x.z y.z z.z]
Then "diagonalize" this using a standard eigen routing - many around,
sort the eigen vectors by eigen value and the longest scal
trands.
Have fun.
Regards,
Napo
De: "GRANT MILLS"
Para: CCP4BB@JISCMAIL.AC.UK
Enviadas: Segunda-feira, 3 de Fevereiro de 2014 20:06:53
Assunto: [ccp4bb] Vector approximation of B-strands
Dear all,
I'm wanting to simplify B-strands in a PDB a
Have fun.
Regards,
Napo
- Mensagem original -
> De: "GRANT MILLS"
> Para: CCP4BB@JISCMAIL.AC.UK
> Enviadas: Segunda-feira, 3 de Fevereiro de 2014 20:06:53
> Assunto: [ccp4bb] Vector approximation of B-strands
> Dear all,
> I'm wanting to simplify B-s
Dear all,
I'm wanting to simplify B-strands in a PDB and my idea was to create a vector
which approximates the alpha carbons through the strand. I was thinking I could
use some kind of least squares regression but it gets very complicated when
extended into the 3rd dimension. Is there a simpler
