Hi, I'm trying to model a 283 aa long protein using Modeller4 with Zn heteroatom. The problem is Zn heteroatom does not show up in my output file. My template structure has a Zn Heteroatom in it. At this point I'm not interested in a model with hydrogens or water. I know people have had similar problems earlier and I also tried all the methods suggested in the archives of the mailing lists from 1998 and 1999. It still doesn't work. Has there been any update in the library files in Modeller5 for this?
My model-segment.top file looks like this:
INCLUDE # Include the predefined TOP routines
SET ALNFILE = 'file.ali' SET KNOWNS = 'abc' SET SEQUENCE = 'gi_xxxxxxxx' SET ATOM_FILES_DIRECTORY = './:../atomfiles' SET TOPOLOGY_MODEL =3, HYDROGEN_IO = off, WATER_IO = off, HETATM_IO = on
READ_PARAMETERS FILE = '$(LIB)/par.lib' READ_TOPOLOGY FILE= '$(LIB)/top_heav.lib' SET STARTING_MODEL= 4 SET ENDING_MODEL = 4
SET DYNAMIC_FLAG = 0
CALL ROUTINE = 'model' SUBROUTINE ROUTINE = 'select_atoms' PICK_ATOMS SELECTION_SEGMENT='1:' '283:', SELECTION_SEARCH='segment', ;
PICK_ATOMS_SET=1, RES_TYPES='all', ATOM_TYPES='all', ; SELECTION_FROM='all', SELECTION_STATUS='initialize', SELECTION_STEP=1
I have Zn in my alignment files set up as XXX/z* in both template and query sequences. My template PDB file also has "only ZN" heteroatoms - I stripped out all other heteroatoms in my template PDB file just to make sure.
What am I doing wrong? I appreciate all your help,