DEF 19:02 18/Feb/12 andrey 0.0.1 refmac_wrk Refmac Replica CPdbDataFile True False True CMtzDataFile True False True CProgramColumnGroup HKLIN J IMEAN,I Q SIGIMEAN,SIGI IP CProgramColumnGroup HKLIN F FP,F Q SIGFP,SIGF FP CProgramColumnGroup HKLIN I FREE,FreeR_flag FREE CProgramColumnGroup HKLIN P PHIB,PHI W FOMB,FOM PHIB CProgramColumnGroup HKLIN A HLA A HLB HLA 1 A HLC HLA 2 A HLD HLA 3 CProgramColumnGroup HKLIN G F(+) F+ L F_plus SIGF(+) SIGF+ G F_plus 2 F- L F_plus 3 SIGF- CDataFile tls application/CCP4-tls TLS parameters TLS parameters in CCP4's format TLS parameters tls CDataFile lib,cif text/mmCIF Restrains library file A library file in mmCIF format Library file lib,cif CPdbDataFile CMtzDataFile CXmlDataFile CDataFile tls application/CCP4-tls TLS parameters TLS parameters in CCP4's format TLS parameters tls CDataFile lib,cif text/mmCIF Restrains library file A library file in mmCIF format Library file lib,cif CAnnotation CString True REST REVIEW,REST,UNRE,RIGID,IDEA,TLS review restraints,restrained refinement,unrestrained refinement,rigid body refinement,structure idealisation,TLS & restrained refinement CBoolean False CFloat 0.0 CFloat 0.0 CString True NO NO,PHASE,HL,SAD no prior phase information,phase and FOM,Hendrickson-Lattman coefficients,SAD data directly CFloat CFloat CMapDataFile CMapDataFile CBoolean False CString True CCP4 CCP4,XtalView CCP4,XtalView CBoolean True CFloat 5.0 0.0 CList None 0 CRefmacAnomalousAtom CFloat 0.0 CBoolean True CInt 3 Number of cycles of refinement (NCYC) for each Refmac run 10 0 CInt 3 Number of cycles of running Refmac (Coot etc) 5 0 CString True ISOT ISOT,ANIS,OVER,MIXED isotropic,anisotropic,overall,mixed isotropic/anisotropic CBoolean False CString True NO NO,INTENSITIES,AMPLITUDES no,intensity based,amplitude based CBoolean False CFloat 2.0 0.0 CFloat 200.0 0.0 CBoolean True CInt 0 CString True SIMPLE BULK,SIMPLE Babinet,simple CString CString CString CString CBoolean False CFloat 0.0 CBoolean True CString True WORK WORK,FREE working,free CBoolean True CFloat 0.0 CFloat 0.0 CFloat 0.0 CBoolean True CBoolean True CFloat 0.0 CInt 10 0 CBoolean False CInt 20 0 CRefmacRigidGroupList None 1 CString True ALL YES,NO,ALL use if present in file,ignore even if present in file,generate all hydrogens CBoolean False CString True NONE ALL,LIGAND,NONE Check all monomers against Refmac's dictionary description,Only check ligands against Refmac's dictionary description,Rely on user's naming convention CBoolean False CBoolean True CBoolean True CBoolean True CString True NO YES,NO,D defined in file or residues are close,defined in file only,residues are close only CString True NO YES,NO,D defined in file or residues are close,defined in file only,residues are close only CString True YES YES,NO,D defined in file or residues are close,defined in file only,residues are close only CString True ALL ALL,LIGAND,NONE Check all monomers against Refmac's dictionary description,Only check ligands against Refmac's dictionary description,Rely on user's naming convention CBoolean True CBoolean True CBoolean True CBoolean True CString True YES YES,NO,D defined in file or residues are close,defined in file only,residues are close only CString True YES YES,NO,D defined in file or residues are close,defined in file only,residues are close only CString True YES YES,NO,D defined in file or residues are close,defined in file only,residues are close only CBoolean False CString True LOCAL LOCAL,GLOBAL local,global CString True MEDIUM NONE,FEW,MEDIUM,MANY none,few,medium,many CFloat 10.0 0.0 CFloat 10.0 0.0 CFloat 10.0 0.0 CFloat 10.0 0.0 CFloat 3.0 0.0 CFloat 10.0 0.0 CFloat 10.0 0.0 CFloat 10.0 0.0 CFloat 10.0 0.0 CFloat 10.0 0.0 CBoolean False CFloat CFloat CBoolean False CBoolean False CString True EXTERNAL EXTERNAL,SECSTR external restraints to reference structure,secondary structure restraints CDataFile CPdbDataFile CDataFile CBoolean True CFloat 10.0 CBoolean True CBoolean False CFloat 0.15 CBoolean False CFloat 4.2 CBoolean True CBoolean False CBoolean False CFloat 0.02 0.0 CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CFloat 1.0 0.0 CFloat 1.0 0.0 CFloat 1.0 0.0 CFloat 0.0 CFloat 0.0 CFloat 1.0 0.0 CFloat 0.0 CFloat 1.0 0.0 CFloat 0.0 CFloat 0.0 CFloat 0.0 CFloat 0.0 CBoolean False CFloat 20.0 20.0 CFloat 1.0 0.0 CFloat 0.0 CFloat 0.0 CFloat 0.0 CFloat 0.0 CFloat 0.0 CFloat 0.0 CFloat 1.0 0.0 CFloat 1.0 0.0 CFloat 0.0 CFloat 0.0 CFloat 0.0 CFloat 0.0 CFloat CFloat CFloat CFloat 5.0 CFloat 1.0 CBoolean False CBoolean False CFloat 2.0 CFloat 1.0 CDataFile CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False CBoolean False