CHARACTER*40 INFILE1,INFILE2,FILENAME CHARACTER*70 ASTRING LOGICAL EFLG real*8 M1(3,7000),M2(3),d INTEGER*4 I,J,k character*14 nres(7000),nres2 1200 FORMAT(A) write(6,*)'Read 2 .PDB files and list all pairs of atoms ' write(6,*) 'in one file within threshold distance' write(6,*) 'of atom in other file' write(6,*) 'ignoring y component for arbit origin in polar sg' c read first file into m1 6 WRITE(6,*) 'ENTER NAME OF 1st pdb file:' READ(5,1200) INFILE1 IF (INFILE1(:5).EQ.' ') STOP INQUIRE(FILE=INFILE1, NAME=FILENAME,EXIST=EFLG) IF (.NOT.EFLG) GOTO 6 c OPEN (UNIT=2,FILE=INFILE1,STATUS='OLD',READONLY) OPEN (UNIT=2,FILE=INFILE1,STATUS='OLD') 8 WRITE(6,*) 'ENTER NAME OF 2nd pdb file:' READ(5,1200) INFILE2 IF (INFILE2(:5).EQ.' ') STOP INQUIRE(FILE=INFILE2, NAME=FILENAME,EXIST=EFLG) IF (.NOT.EFLG) GOTO 8 c OPEN (UNIT=3,FILE=INFILE2,STATUS='OLD',READONLY) OPEN (UNIT=3,FILE=INFILE2,STATUS='OLD') write(6,*)'List atoms closer than R. R=?' read (5,*) thresh write(6,*)'Listing intermolecular contacts closer than ',thresh write(6,*) ' between ',INFILE1(:15),' and ',INFILE2(:15) k=1 c read coord c50 read(2,51,end=85) nres(k),(m1(i,k),I=1,3) 50 read(2,1200,end=85) ASTRING if ((ASTRING(1:6).eq.'ATOM ').or.(ASTRING(1:6).eq.'HETATM')) then c write(6,*) ASTRING read (ASTRING,51) nres(k),(m1(i,k),I=1,3) c51 format (30x,3d8.3,2f6.2) 51 format (12x,A14,4x,3d8.3,2f6.2) c write(6,*) k,nres(k),(m1(i,k),I=1,3) k=k+1 if (k.gt.7000) write(6,*) 'dimensioned for <7000 atoms in first file!' if (k.gt.7000) goto 85 endif 80 goto 50 c123456789012345678901234567890 c 123456789012345678901234567890 cATOM 450 CA ALA J 61 28.433 161.994 41.553 1.00 99.97 c85 read(3,1200,end=1160) nres2,(m2(i),I=1,3) 85 read(3,1200,end=1160) ASTRING if ((ASTRING(1:6).eq.'ATOM ').or.(ASTRING(1:6).eq.'HETATM')) then read (ASTRING,51) nres2,(m2(i),I=1,3) c write(6,*) nres2,(m2(i),I=1,3) do 110 j=1,k-1 88 x=0. c for i=1 to 3 STEP 2 to skip i=2=y component. do 90 i=1,3,2 90 x=x+(m1(i,j)-m2(i))**2 d=sqrt(x) c write(6,*) j,nres(j),(m1(i,j),I=1,3), nres2,(m2(i),I=1,3),d 110 if (d.le.thresh) write (6,111) nres(j),nres2,d 111 format (' ',2A20,16f6.1) endif goto 85 1160 CLOSE(UNIT=2) if (k.gt.7000) write(6,*)'***First file truncated after',k-1,' Atoms!***' END