On Thursday 20 May 2010, 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.
The simplest explanation would be that those particular atoms are not in any
TLS group, and therefore they have only an isotropic ADP component.
If that is not the case, please show the contents of the header records that
describe these 2 TLS groups.
> I would appreciate it if someone could tell me what is going wrong and how can I print my total B factors.
> Shiva Kumar