| 1 | ! ......................
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| 2 | ! contents of a PDB file
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| 3 | ! ......................
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| 4 |
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| 5 | parameter (MXCHP =100, ! max. no. of polypeptide chains
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| 6 | & MXRSP =1000, ! max. no. of residues
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| 7 | & MXATP =10000) ! max. no. of atoms
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| 8 |
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| 9 | ! nchp - no. of polypeptide chains
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| 10 | ! nchrsp() - no. of residues / chain
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| 11 | ! nrsp - total no. of residues
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| 12 | ! irsatp() - index of 1st atom / res.
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| 13 | ! nrsatp() - no. of atoms / res.
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| 14 | ! natp - total no. of selected atoms
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| 15 | ! noatp() - atom numbers
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| 16 |
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| 17 | common /pdb_i/ nchp,nchrsp(MXCHP),
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| 18 | & nrsp,irsatp(MXRSP),nrsatp(MXRSP),
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| 19 | & natp,noatp(MXATP)
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| 20 | save /pdb_i/
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| 21 |
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| 22 | ! chnp() - chain identifiers
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| 23 | ! rsidp() - residue identifiers (number + insertion code)
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| 24 | ! rsnmp() - residues (sequence, 3-letter code)
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| 25 | ! atnmp() - atom names
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| 26 |
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| 27 | character chnp(MXCHP),
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| 28 | & rsidp(MXRSP)*5,rsnmp(MXRSP)*3,
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| 29 | & atnmp(MXATP)*4
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| 30 |
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| 31 | common /pdb_c/ chnp,rsnmp,rsidp,atnmp
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| 32 | save /pdb_c/
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| 33 |
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| 34 | ! xatp,yatp,zatp - atom coordinates
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| 35 |
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| 36 | common /pdb_r/ xatp(MXATP),yatp(MXATP),zatp(MXATP)
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| 37 | save /pdb_r/
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| 38 |
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| 39 | ! ------------------- code to list all PDB information
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| 40 | ! ir=0
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| 41 | ! do i=1,nchp
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| 42 | ! write(*,*) ' ===== chain |',chnp(i),'|'
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| 43 | ! do j=1,nchrsp(i)
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| 44 | ! ir=ir+1
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| 45 | ! write(*,*) ' ----- ',rsidp(ir),' ',rsnmp(ir),' ',nrsatp(ir)
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| 46 | ! k1=irsatp(ir)
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| 47 | ! k2=k1+nrsatp(ir)-1
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| 48 | ! do k=k1,k2
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| 49 | ! write(*,*) ' ',noatp(k),' ',atnmp(k),' ',(xyzp(l,k),l=1,3)
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| 50 | ! enddo
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| 51 | ! enddo
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| 52 | ! enddo
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