CCP4 SFALL program

Brad Poland brad at helix0.chem.iastate.edu
Thu Jan 19 09:50:42 EST 1995


Y. W. Chen (ywchen at laue.biochem.ubc.ca) wrote:
: Hello,

: I ran SFALL for a myoglobin PDB file and got the error message :

:  *** Atom name not recognised - set to ZZZ:  154 NC   HEM 

: The actual line in the PDB file is like this:

: ATOM   1200  NC  HEM M 154      14.208  27.705   3.510  1.00  5.71          

: I also tried to replace "ATOM" with "HETATM" but it didn't work.
: However, the atoms following this can be read in, i.e. the number of atoms
: input is correct

:  Number of atoms input            =          1242
:  Number of atoms in sort          =        1242
:  Number in density generation     =   1243
:  Number completely within fft box =   1242


It sounds like SFALL doesn't like the NC atom name, see if you can find
out what CCP4 uses to name this type of atom other wise your scattering
factor for this atom will be off, however it should not affect your 
structure factors that much since 99% of the other atoms are defined
correctly.

brad
--
                                                              __o      o
Brad Poland, ISU Ames, IA.                     ____/\o__   _ |/<_     <\
brad at helix0.chem.iastate.edu                              (_)| (_)   / >

Some people eat to train, I train to eat!


 




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