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Sorry but I have one more question. In order to pub the TLS tensor
into PDB format, the T and L tensors are straight forward. However, I
don't know how to handle the S tensor. Here is why:
PDB format
REMARK 3 S TENSOR
REMARK 3 S11: 0.0649 S12: -0.1060 S13: 0.2270
REMARK 3 S21: -0.2420 S22: -0.0210 S23: -0.1729
REMARK 3 S31: 0.0019 S32: 0.0897 S33: -0.0439
Notice there are 9 valules
Here is the refmac format:
S <S22 - S11> <S11 - S33> <S12> <S13> <S23> <S21> <S31> <S32>
Notive there are 8 values.
The first 2 (<S22 - S11>,<S11 - S33>) I don't think I can calculate. I
have 3 variables and only 2 equations! I can get that to 1 variable
but that still doesn't help me.
Any suggestions?
Thanks
Eric
On 12/7/06, Ethan Merritt <[EMAIL PROTECTED]> wrote:
On Thursday 07 December 2006 09:41 am, D. Eric Dollins wrote:
> One thing I might mention is that I
> found if you run refmac with restrained refinement only (not TLS &
> restrained refinement) and select "input fixed TLS parameter", then
> the input TLS parameters don't make it to the header of the output
> pdb. It says:
> REMARK 3 TLS DETAILS
> REMARK 3 NUMBER OF TLS GROUPS : NULL
I believe I saw a posting from Garib the other day, saying the
he would fix this. Check the list from earlier this week.
Ethan
--
Ethan A Merritt
Biomolecular Structure Center
University of Washington, Seattle WA
--
D. Eric Dollins
C266 LSRC, Box 3813
Duke University Medical Center
Durham, NC 27710
(919)681-1668
