That was a bug in TLSANL, introduced in 6.1.0 and fixed in 6.1.2.
So you need to update your CCP4, or at least extract a newer tlsanl
binary. Apologies for that.
Martyn
On Fri, 2010-05-21 at 04:46 +0100, Shiva Kumar wrote:
> Dear Crystallographers
>
> I am trying to print out my total B factors using TLSANL (version: 6.1) in CCP4- 6.1.1. My TLSANL’s input file.pdb is coming from refmac (version: 5.5.0072) using the TLS & restraint refinement option and isotropic B factors. The TLSANL’s output file.pdb contains the following ATOM and ANISOU records as an example.
>
> REMARK 3 TLS DETAILS
> REMARK 3 NUMBER OF TLS GROUPS : 2
> REMARK 3 ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS
> REMARK 3 ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS
>
> ATOM 88 C ASN A 14 0.748 -5.841 -6.258 1.00 35.84 C
> ANISOU 88 C ASN A 14 5335 4549 3734 0 0 0 C
> ATOM 89 O ASN A 14 0.807 -6.941 -6.845 1.00 35.04 O
> ANISOU 89 O ASN A 14 5229 4375 3709 0 0 0 O
>
>
> I am not able to understand why my ANISOU record contains ‘0 0 0’ for the anisotropic component. Something is not correct and I'm not sure why I am not able to print out my total B factors.
>
> I would appreciate it if someone could tell me what is going wrong and how can I print my total B factors.
>
>
> Thanks
> Regards
> Shiva Kumar
--
***********************************************************************
* *
* Dr. Martyn Winn *
* *
* STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K. *
* Tel: +44 1925 603455 E-mail: [log in to unmask] *
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* URL: http://www.ccp4.ac.uk/martyn/ *
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