In this example file, a molecule with known orientation is given to the program for TF calculation.

        NOTE that in this and other example input files, the input blocks are indicated by including extra spaces at the beginning of each line. In addition, the commands are spelled out more completely, to make it easier to follow the input.

!
! Input file name: como1.inp
!
title combined MR for 3eca monomer
!
! general program input
!
print como1.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
   input 3ecam.pdb
   center                                   ! center the molecule at 0 0 0
   rotate 255.750   26.000  264.875 euler   ! rotate model with Euler angles
   flag r                                   ! molecule with known orientation
   end
!
tf
   cutoff 2 0.5
   dcutoff 3
   resolution 10 3.5
   save 20 t                                ! save top 20 peaks
   flag a                                   ! search for all molecules
   solution 1                               ! save the top peak as the solution
   rigid t                                  ! do a rigid-body optimization
   end
!
solution
   file como1.pdb                           ! write MR solution to this file
   dcutoff 3
   end
!
stop

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