Dear MODELLER users
I want to mutate a single residue in a model. I run the TOP file given in the tutorial (with 1fas.pdb) successfully. There are two options given: in one case the specified residue is mutated whenever it appears in the structure. This runs fine. But in case of the second option, (where a segment is specified) all the residues are mutated instead of one.
Following is the part of the TOP file.( to change residue 14 to Cys) # The second example is commented out; it selects residues '1' and '10'. SET SELECTION_SEARCH = 'SEGMENT', SELECTION_FROM = 'ALL' PICK_ATOMS SELECTION_SEGMENT = '14' '14', SELECTION_STATUS = 'INITIALIZE'
# Mutate the selected residues into HSD residues (neutral HIS): MUTATE_MODEL RESIDUE_TYPE = 'CYS'
This works perfectly fine with 1fas.pdb but not with my model. Can you point out where I am going wrong.
regards
This should do the trick. Enjoy, Eli ----- Original Message ----- From: "Asmat Salim" aahh@cyberaccess.com.pk To: modeller_usage@salilab.org Sent: Friday, August 01, 2003 12:58 PM Subject: mutate_model
> Dear MODELLER users > > I want to mutate a single residue in a model. I run the TOP file given > in the tutorial (with 1fas.pdb) successfully. There are two options > given: in one case the specified residue is mutated whenever it appears > in the structure. This runs fine. But in case of the second option, > (where a segment is specified) all the residues are mutated instead of > one. > > Following is the part of the TOP file.( to change residue 14 to Cys) > # The second example is commented out; it selects residues '1' and '10'. > SET SELECTION_SEARCH = 'SEGMENT', SELECTION_FROM = 'ALL' > PICK_ATOMS SELECTION_SEGMENT = '14' '14', SELECTION_STATUS = > 'INITIALIZE' > > # Mutate the selected residues into HSD residues (neutral HIS): > MUTATE_MODEL RESIDUE_TYPE = 'CYS' > > > This works perfectly fine with 1fas.pdb but not with my model. > Can you point out where I am going wrong. > > regards >
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Asmat Salim -
Eliah Aronoff-Spencer