!subroutine char XX_KEY !set vari III ?= 0 !set vari III = III + 1 !if ( III .gt. 3 ) return set vari IRES local int resi sele XX_KEY end show vari IRES if ( IRES .le. 0 ) return !image col 220 sele resi numb IRES .a XX_KEY end atom cros !image col 200 sele resi numb IRES .a XX_KEY end atom clas set vari IROOT local int atom sele clas numb 1 .and. resi numb IRES \ .and. XX_KEY end ! show vari IROOT if ( IROOT .gt. 0 ) set weight sele by resi atom numb IROOT end = 0.0 set vari IROOT local int atom sele clas numb 2 .and. resi numb IRES \ .and. XX_KEY end if ( IROOT .gt. 0 ) set weight sele by resi atom numb IROOT .and. \ .not. atom name C N O .and. clas numb 2 200 end = 0.0 set vari IROOT local int atom sele clas numb 3 .and. resi numb IRES \ .and. XX_KEY .and. .not atom name C N O H* end if ( IROOT .gt. 0 ) set weight sele by resi atom numb IROOT .and. \ .not. atom name C N O .and. clas numb 3 200 end = 0.0 set vari IROOT local int atom sele clas numb 4 .and. resi numb IRES \ .and. XX_KEY .and. .not atom name C N O H* end if ( IROOT .gt. 0 ) set weight sele by resi atom numb IROOT .and. \ .not. atom name C N O .and. clas numb 4 200 end = 0.0 set vari IROOT local int atom sele clas numb 5 .and. resi numb IRES \ .and. XX_KEY .and. .not atom name C N O H* end if ( IROOT .gt. 0 ) set weight sele by resi atom numb IROOT .and. \ .not. atom name C N O .and. clas numb 5 200 end = 0.0 set vari IROOT local int atom sele clas numb 6 .and. resi numb IRES \ .and. XX_KEY .and. .not atom name C N O H* end if ( IROOT .gt. 0 ) set weight sele by resi atom numb IROOT .and. \ .not. atom name C N O .and. clas numb 6 200 end = 0.0 set vari TEST int resid select resid ring IRES .a weight 0.1 1.1 end if ( TEST .ge. 2 ) set weight sele resi numb IRES end = 1.0 key XX_KEY sele XX_KEY .and. .not. residue number IRES end rewind file