Hi everyone,
I'm trying to do an alanine-scanning "experiment" on a protein-protein
complex. I selected several residues to mutate to ALA in the mm_pbsa.in.
The following error message comes to the screen:
MUTANT_ATOM2 0 already exists in MAK
Here's the ala-scan section of my mm_pbsa input file:
NUMBER_MUTANT_GROUPS 13
MUTANT_ATOM1 3475
MUTANT_ATOM2 0
MUTANT_KEEP 3488
MUTANT_REFERENCE 3472
MUTANT_ATOM1 3494
MUTANT_ATOM2 0
MUTANT_KEEP 3502
MUTANT_REFERENCE 3497
MUTANT_ATOM1 3531
MUTANT_ATOM2 3535
MUTANT_KEEP 3537
MUTANT_REFERENCE 3529
MUTANT_ATOM1 3546
MUTANT_ATOM2 0
MUTANT_KEEP 3556
MUTANT_REFERENCE 3543
MUTANT_ATOM1 3565
MUTANT_ATOM2 0
MUTANT_KEEP 3571
MUTANT_REFERENCE 3562
MUTANT_ATOM1 3580
MUTANT_ATOM2 0
MUTANT_KEEP 3592
MUTANT_REFERENCE 3577
MUTANT_ATOM1 3601
MUTANT_ATOM2 0
MUTANT_KEEP 3616
MUTANT_REFERENCE 3598
MUTANT_ATOM1 3713
MUTANT_ATOM2 0
MUTANT_KEEP 3726
MUTANT_REFERENCE 3710
MUTANT_ATOM1 3734
MUTANT_ATOM2 3738
MUTANT_KEEP 3740
MUTANT_REFERENCE 3732
MUTANT_ATOM1 3749
MUTANT_ATOM2 0
MUTANT_KEEP 3761
MUTANT_REFERENCE 3746
MUTANT_ATOM1 3777
MUTANT_ATOM2 0
MUTANT_KEEP 3782
MUTANT_REFERENCE 3774
MUTANT_ATOM1 3824
MUTANT_ATOM2 0
MUTANT_KEEP 3829
MUTANT_REFERENCE 3821
MUTANT_ATOM1 4093
MUTANT_ATOM2 0
MUTANT_KEEP 4106
MUTANT_REFERENCE 4090
This is the bottom of the log file:
The log file says: Found NUMBER_MUTANT_GROUPS 13 =>
Found MUTANT_ATOM1 3475 =>
Found MUTANT_ATOM2 0 =>
Found MUTANT_KEEP 3488 =>
Found MUTANT_REFERENCE 3472 =>
Found MUTANT_ATOM1 3494 =>
Found MUTANT_ATOM2 0 =>
Please let me know if you have experienced the same problem and a clue of
how to fix it. Thanks!
Best,
Natasja
Natasja Brooijmans, Ph.D.
Visiting Post-Doctoral Scholar
Kuntz Laboratory
Department of Pharmaceutical Chemistry
University of California, San Francisco
San Francisco, CA 94143-2240
phone: 415-476 3986
fax: 415-502 1411
e-mail: nbrooij.itsa.ucsf.edu
Received on Sun Apr 13 2003 - 23:53:00 PDT
