! --- data generated from non-redundent PDB set of crystal forms (see Kantardjieff and Rupp,
!     Prot Sci 2003) form August 04 2003 update of PDB

! --- pls cite Kantardjieff and Rupp, 2003, Protein Isoelectric Point as a Predictor for Increased
!     Crystallization Screening Efficiency, Bioinformatics, in press

! --- pi range bins:  < 5.5, 4.5-6.5, 5.5-7.5, 6.5-8.5, 7.5-9.5, 8.5-10.5, 9.5-11.5, > 10.5
!     ibin=8
      data (bin(i,1),i=1,ibin) /0.0, 4.5, 6.0, 7.0, 8.0,  9.0, 10.0,  11.5/     ! lower range limit for bin to be used 
      data (bin(i,2),i=1,ibin) /4.5, 6.0, 7.0, 8.0, 9.0, 10.0, 11.5, 14.5 /     ! higher bin limit for bin to be used 

! --- distribution delta bins, lower limits: -8.5, -7.5, -6.5, -5.5, -4.5, -3.5, -2.5, -1.5, -0.5, 0.5, 1.5, 2.5, 3.5, 4.5, 5.5
!     width = 1 pH unit
!     nbin=9
!     idb=15

      data (dbin(1,i),i=1,idb) /0.00,0.00,0.00,0.00,0.00,0.00,0.05,0.67,6.53,15.59,23.70,30.66,17.79,4.29,0.72/
      data (dbin(2,i),i=1,idb) /0.00,0.00,0.00,0.00,0.02,0.12,0.28,2.64,9.71,19.26,28.75,27.13, 9.93,1.98,0.16/
      data (dbin(3,i),i=1,idb) /0.00,0.00,0.00,0.00,0.04,0.29,1.11,6.15,14.56,25.59,28.94,19.00,3.75,0.51,0.07/
      data (dbin(4,i),i=1,idb) /0.00,0.00,0.00,0.00,0.16,1.47,7.19,14.43,24.60,31.12,15.82,4.97,0.16,0.00,0.08/
      data (dbin(5,i),i=1,idb) /0.00,0.00,0.00,0.09,4.24,9.71,15.46,25.49,24.79,16.87,2.97,0.38,0.00,0.00,0.00/
      data (dbin(6,i),i=1,idb) /0.00,0.06,0.23,1.98,10.55,16.53,21.44,28.72,14.95,5.14,0.23,0.17,0.00,0.00,0.00/
      data (dbin(7,i),i=1,idb) /0.00,0.47,1.18,6.99,14.57,18.96,27.73,21.68,6.40,1.66,0.00,0.36,0.00,0.00,0.00/
      data (dbin(8,i),i=1,idb) /0.00,3.35,5.59,17.88,18.99,25.70,21.23,6.15,1.12,0.00,0.00,0.00,0.00,0.00,0.00/

      do i=1,idb
         dbin(nbin,i)=i-9 ! just the data bin centers for plot labels
      end do

      if ((piei.lt.bin(1,2)).or.(piei.gt.bin(ibin,1))) then
         write(*,'(a,f5.2,a)') 'Your pI of ',piei,' is outside the range for which reliable data are available.<br>'
         if (piei.lt.bin(1,2)) piei=bin(1,2)-0.001
         if (piei.gt.bin(ibin,1)) piei=bin(ibin,1)+0.001
         write(*,'(a,f5.2,a)') 'It has been grouped in the nearest available bin of ',piei,'<p>'
      end if

      data (cutoff(i),i=1,icut) /0.1,1.0,2.0,5.0/  ! percentage of acceptable hit loss - your choice, icut=4

      do i=1,ibin
        if ((piei.ge.bin(i,1)).and.(piei.lt.bin(i,2))) then
          do k=1,icut
             call plot_bin(i,idb,dbin,piei,cutoff(k),nexp,nbin)
          end do
          write (*,*) '</pre>'
          write (*,*) '<a href="..\cryspred\default.html#OUTPUT">Back to table explanation </a><br>'
          write(a1,'(i1)') i
          write(*,*)'<p><img src=" ..\cryspred\bin'//a1//'.gif" >'
          exit
        end if
     end do