PROGRAM splitCNS

c	Splits PDB file into protein, waters, metals, and ligands for PCD
c	Separate substrates (551-560) and sulfates (561-569) as well
c	Makes sure ILE has CD but not CD1 atom labels

	CHARACTER*76 	line, l(6,6,4000)
	INTEGER		n(6,6)

	DO i = 1,6
	  DO j = 1,6
	    n(i,j) = 0
	  endDO
	endDO

c	Handle files

	WRITE (6, 1000) ' Enter input file name:'
1000	FORMAT (a)
	READ (5, 1000) line

	OPEN (unit=1, file=line, form='FORMATTED', status='OLD')

	DO WHILE (.TRUE.)
5	  READ (1, 1000, end=9) line

	  IF (line(1:4) .NE. 'ATOM' .AND. line(1:6) .NE. 'HETATM') goto 5
	  IF (line(74:75) .EQ. 'C2') GOTO 5

  	  IF (line(14:20) .EQ. 'CD1 ILE') line(16:16) = ' '
	  READ (line(55:60), 2001) occ
2001	  FORMAT (f6.2)

	  READ (line(23:26), 1001) nres
1001	  FORMAT (i4)
	  IF (nres .LT. 300) THEN
	    line(74:76) = 'ALP'
	    occ = 1.0
	    i = 1
	  ELSE IF (nres .LT. 540) THEN
	    line(74:76) = 'BET'
	    IF (nres .GE. 368 .AND. nres .LE. 370) THEN
	      occ = 0.0
	    ELSE
	      occ = 1.0
	    endIF
	    i = 2
	  ELSE IF (nres .LT. 560) THEN
	    line(74:76) = 'INH'
	    occ = 1.0
	    i = 3
	  ELSE IF (nres .LT. 570) THEN
	    line(74:76) = 'SUL'
	    occ = 1.0
	    i = 4
	  ELSE IF (nres .LT. 601) THEN
	    line(74:76) = 'FE '
	    occ = 1.0
	    i = 5
	  ELSE
	    line(74:76)  = 'WAT'
	    line(14:21) = 'OH2 WAT '
	    occ = 1.0
	    i = 6
	  endIF

c	  WRITE (line(55:60), 2001) occ

	  IF (line(22:22) .EQ. 'A') THEN
	    j = 1
	    line(73:73) = 'A'
	  ELSE IF (line(22:22) .EQ. 'B') THEN
	    j = 2
	    line(73:73) = 'B'
	  ELSE IF (line(22:22) .EQ. 'C') THEN
	    j = 3
	    line(73:73) = 'C'
	  ELSE IF (line(22:22) .EQ. 'D') THEN
	    j = 4
	    line(73:73) = 'D'
	  ELSE IF (line(22:22) .EQ. 'E') THEN
	    j = 5
	    line(73:73) = 'E'
	  ELSE IF (line(22:22) .EQ. 'F') THEN
	    j = 6
	    line(73:73) = 'F'
	  ELSE IF (line(73:73) .EQ. 'A') THEN
	    j = 1
	  ELSE IF (line(73:73) .EQ. 'B') THEN
	    j = 2
	  ELSE IF (line(73:73) .EQ. 'C') THEN
	    j = 3
	  ELSE IF (line(73:73) .EQ. 'D') THEN
	    j = 4
	  ELSE IF (line(73:73) .EQ. 'E') THEN
	    j = 5
	  ELSE IF (line(73:73) .EQ. 'F') THEN
	    j = 6
	  ELSE
	    goto 5
	  endIF
	  line(22:22) = ' '

	  n(j,i) = n(j,i) + 1
	  WRITE (line(7:11), 1002) n(j,i)
1002	  FORMAT (i5)
	  l(j,i,n(j,i)) = line
	endDO

9	CLOSE (unit=1)
	WRITE (6, 1003) n
1003	FORMAT (6i8)

c	Write each file

	OPEN (unit=1, form='FORMATTED', status='UNKNOWN', file='protein.pdb')

	IF (n(1,1) .NE. 0) THEN		!AALP
	  DO m = 1, n(1,1)
	    WRITE (1, 1000) l(1,1,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(1,2) .NE. 0) THEN		!ABET
	  DO m = 1, n(1,2)
	    WRITE (1, 1000) l(1,2,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(2,1) .NE. 0) THEN		!BALP
	  DO m = 1, n(2,1)
	    WRITE (1, 1000) l(2,1,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(2,2) .NE. 0) THEN		!BBET
	  DO m = 1, n(2,2)
	    WRITE (1, 1000) l(2,2,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(3,1) .NE. 0) THEN		!CALP
	  DO m = 1, n(3,1)
	    WRITE (1, 1000) l(3,1,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(3,2) .NE. 0) THEN		!CBET
	  DO m = 1, n(3,2)
	    WRITE (1, 1000) l(3,2,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(4,1) .NE. 0) THEN		!DALP
	  DO m = 1, n(4,1)
	    WRITE (1, 1000) l(4,1,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(4,2) .NE. 0) THEN		!DBET
	  DO m = 1, n(4,2)
	    WRITE (1, 1000) l(4,2,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(5,1) .NE. 0) THEN		!EALP
	  DO m = 1, n(5,1)
	    WRITE (1, 1000) l(5,1,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(5,2) .NE. 0) THEN		!EBET
	  DO m = 1, n(5,2)
	    WRITE (1, 1000) l(5,2,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(6,1) .NE. 0) THEN		!FALP
	  DO m = 1, n(6,1)
	    WRITE (1, 1000) l(6,1,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(6,2) .NE. 0) THEN		!FBET
	  DO m = 1, n(6,2)
	    WRITE (1, 1000) l(6,2,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	WRITE (1, 1000) 'END'
	CLOSE (unit=1)

	OPEN (unit=1, form='FORMATTED', status='UNKNOWN', file='ligands.pdb')

	IF (n(1,3) .NE. 0) THEN		!AINH
	  DO m = 1, n(1,3)
	    WRITE (1, 1000) l(1,3,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(1,4) .NE. 0) THEN		!ASUL
	  DO m = 1, n(1,4)
	    WRITE (1, 1000) l(1,4,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(2,3) .NE. 0) THEN		!BINH
	  DO m = 1, n(2,3)
	    WRITE (1, 1000) l(2,3,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(2,4) .NE. 0) THEN		!BSUL
	  DO m = 1, n(2,4)
	    WRITE (1, 1000) l(2,4,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(3,3) .NE. 0) THEN		!CINH
	  DO m = 1, n(3,3)
	    WRITE (1, 1000) l(3,3,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(3,4) .NE. 0) THEN		!CSUL
	  DO m = 1, n(3,4)
	    WRITE (1, 1000) l(3,4,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(4,3) .NE. 0) THEN		!DINH
	  DO m = 1, n(4,3)
	    WRITE (1, 1000) l(4,3,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(4,4) .NE. 0) THEN		!DSUL
	  DO m = 1, n(4,4)
	    WRITE (1, 1000) l(4,4,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(5,3) .NE. 0) THEN		!EINH
	  DO m = 1, n(5,3)
	    WRITE (1, 1000) l(5,3,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(5,4) .NE. 0) THEN		!ESUL
	  DO m = 1, n(5,4)
	    WRITE (1, 1000) l(5,4,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(6,3) .NE. 0) THEN		!FINH
	  DO m = 1, n(6,3)
	    WRITE (1, 1000) l(6,3,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(6,4) .NE. 0) THEN		!FSUL
	  DO m = 1, n(6,4)
	    WRITE (1, 1000) l(6,4,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	WRITE (1, 1000) 'END'
	CLOSE (unit=1)

	OPEN (unit=1, form='FORMATTED', status='UNKNOWN', file='metals.pdb')

	IF (n(1,5) .NE. 0) THEN		!AFE
	  DO m = 1, n(1,5)
	    WRITE (1, 1000) l(1,5,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(2,5) .NE. 0) THEN		!BFE
	  DO m = 1, n(2,5)
	    WRITE (1, 1000) l(2,5,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(3,5) .NE. 0) THEN		!CFE
	  DO m = 1, n(3,5)
	    WRITE (1, 1000) l(3,5,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(4,5) .NE. 0) THEN		!DFE
	  DO m = 1, n(4,5)
	    WRITE (1, 1000) l(4,5,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(5,5) .NE. 0) THEN		!EFE
	  DO m = 1, n(5,5)
	    WRITE (1, 1000) l(5,5,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(6,5) .NE. 0) THEN		!FFE
	  DO m = 1, n(6,5)
	    WRITE (1, 1000) l(6,5,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	WRITE (1, 1000) 'END'
	CLOSE (unit=1)

	OPEN (unit=1, form='FORMATTED', status='UNKNOWN', file='waters.pdb')

	IF (n(1,6) .NE. 0) THEN		!AWAT
	  DO m = 1, n(1,6)
	    WRITE (1, 1000) l(1,6,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(2,6) .NE. 0) THEN		!BWAT
	  DO m = 1, n(2,6)
	    WRITE (1, 1000) l(2,6,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(3,6) .NE. 0) THEN		!CWAT
	  DO m = 1, n(3,6)
	    WRITE (1, 1000) l(3,6,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(4,6) .NE. 0) THEN		!DWAT
	  DO m = 1, n(4,6)
	    WRITE (1, 1000) l(4,6,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(5,6) .NE. 0) THEN		!EWAT
	  DO m = 1, n(5,6)
	    WRITE (1, 1000) l(5,6,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	IF (n(6,6) .NE. 0) THEN		!FWAT
	  DO m = 1, n(6,6)
	    WRITE (1, 1000) l(6,6,m)
	  endDO
	  WRITE (1, 1000) 'TER'
	endIF

	WRITE (1, 1000) 'END'
	CLOSE (unit=1)

	end