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Hi Shiva, Not directly related to the problem you reported, but I wanted to warn you that in refmac 5.5.0072 the default is for the keyword TLSD WATERS ADD to be applied. This keyword tells refmac to assign all of your water molecules to existing TLS groups. (It does this quietly without any notice as to which waters are assigned to which groups in the TLS header of the pdb, TLSOUT or to the log file and no listing of the default setting of this keyword in the logfile.) So unless you included the non-default keyword TLSD WATERS EXCLUDE then your waters have residual B's as well in your pdb file and TLSANL cannot convert them to full B's since it has no record of which waters belong to which TLS groups. Thus the output from TLSANL will be a file with mixed full (on protein atoms) and residual (on water atoms) B-factors. If you did not give the keyword TLSD WATERS EXCLUDE, then the only method I know to ensure that the B-factors on the waters are properly converted to full-B is to re-run your last refmac job and add the keyword TLSO ADDU which will give you full B's on your output. (Note that you should not use this file for input into another round of refmac refinement -- unless you do a B-factor reset first). Regards, Mitch -----Original Message----- From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Shiva Kumar Sent: Thursday, May 20, 2010 8:46 PM To: [log in to unmask] Subject: [ccp4bb] TLSANL total B factor question 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