Below is a horrible hack awk script which patches a file of "scores" into a PDB file. I'm sure these a nicer way of doing this!
Phil > Is there a program in CCP4 with a command to change > the B-factor of a single residue? I checked the > documentation for pdbset and it seems to assign > B-factors only for the whole molecule. > > What I'd like to do is plot a given residue property > in a graphic software using the "color by b-factor" > feature. I could write a script to directly parse and > modify the PDB file, but things would be easier if I > could just generate a script that used some program > which would handle the B-factor assignment. > > Lucas > > __________________________________________________ > Fale com seus amigos de graça com o novo Yahoo! Messenger > http://br.messenger.yahoo.com/ > #!/bin/csh -f # Fudge conservation score into B-factor column of PDB file # Reads a file called "conservation.dat" containing a list of conservation # scores (from residue 1) and uses it to replace the B-factor column # in a PDB file read from stdin cat > q.tmp << 'eof-q' BEGIN{ n = 0; nr = 0; nlast = -1000 while (getline < "conservation.dat" > 0) {n = n+1 csc[n] = $1 ## print " n = ",n, $1 } } {if ($1 == "ATOM") {nres = $6 if (nres > nlast) {nlast = nres # nr = nr + 1 nr = nres if (nr > n) {print "nres too large:", nr, n exit} } line = $0 printf("%s%6.2f\n",substr($0,1,60),csc[nr]) } else print } 'eof-q' awk -f q.tmp \rm q.tmp
