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: [email protected] * * Fax: +44 1925 603634 Skype name: martyn.winn * * URL: http://www.ccp4.ac.uk/martyn/ * ***********************************************************************
