[ccp4bb] "Difference" set of contacts

2013-01-04 Thread Brad Bennett
Hi all- I have 2 PDB files of the same protein (in slightly different states) and I want to output a table of interactions (preferably hydrogen bonds, salt bridges) that are unique to a structure i.e. Ser22 OG forms a hydrogen bond to Lys25 NZ in structure 1 but not in structure 2. In other word

Re: [ccp4bb] "Difference" set of contacts

2013-01-06 Thread Eleanor Dodson
pisa at the ebi will do this very nicely. Upload your pdb files. PISA is part of the CCP4 distribution too, but the EBI output is prettier Eleanor On 4 Jan 2013, at 22:11, Brad Bennett wrote: > Hi all- > I have 2 PDB files of the same protein (in slightly different states) and I > want to outp

Re: [ccp4bb] "Difference" set of contacts

2013-01-06 Thread eugene . krissinel
CCP4 now has QtPISA, where the output is prettier than at the EBI :) Eugene On 6 Jan 2013, at 12:42, Eleanor Dodson wrote: > pisa at the ebi will do this very nicely. > > Upload your pdb files. > > PISA is part of the CCP4 distribution too, but the EBI output is prettier > Eleanor > > On 4 Ja