Example input file - Family information.

        In this example file, a family of 2 different structures are input as search models, and the program will automatically locate the 4 copies of the model in the crystal cell.

!
! Input file name: como3.inp
!
title combined MR for 4 copies of 3eca monomer with family info
!
print como3.prt
polar xzk
euler zyz
orthogonalization axabz 
!
crystal
   cell   76.700   96.100  111.300  90.00  97.10  90.00 P 21          8  3ECA 310
   fobs 3eca.cal
   format 3i4, f8.2, 8x, f8.2
   frejection 1.0 1.0 0.
   resolution 10 3.5
   symmetry p21
   end
!
model 
   bover 25
   family member.dat                            ! file containing family information
   flag u                                       ! molecule with unknown orientation
   copy 4                                       ! 4 copies of this molecule in the ASU
   cell 100                                     ! model cell size for RF calculation
   end
!
! Content of the member.dat file
! hcmv.pdb
! 3ecam.pdb
! that is, just the names of the PDB files containing the model
!
rf
   cutoff 0.25 0.5                              ! large-term cutoff for RF
   fast true                                    ! use the Crowther fast RF
   normalize true 8                             ! normalize the structure factors
   sangle euler                                 ! search in Eulerian angles
   origin true                                  ! remove Patterson map origins
   resolution 10 3.5 ! 10 4.0                   ! resolution range
   radius -1                                    ! radius will be selected by program
   save 10                                      ! identify the top 10 peaks in RF
   end
!
tf
   cutof 2 0.5                                  ! large-term cutoff for TF
   dcutoff 3                                    ! distance cutoff for packing check
   resolution 10 3.5 
   save 20 true                                 ! identify top 20 peaks in each TF
   solution 1                                   ! save top peak as MR solution
   flag a                                       ! search for all molecules
   rigid true                                   ! do a rigid-body optimization
   select 0.9 1 2                               ! RF selection for search of 1st copy
   select 0.9 1 2                               ! RF selection for search of 2nd copy
   select 0.8 1 5                               ! RF selection for search of 3rd copy
   select 0.9 1 0                               ! RF selection for search of 4th copy
   end
!
solution
  file como3.pdb                                ! write MR solution to this file
  dcut 3
  end
!
stop

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