Hi,
While trying to run makeDIST_RST for creating distance restraints for
sander, I got an error message saying ' no map function for H5 C5'. Could
anyone tell where I am wrong?
Is there any program to create the proper input file for
makeDIST_RST from NOESY peak list?
Thanks for your suggestions..
Jithesh
--------------------------
Output:
# makeRST v 2.1, - Apr 24 96
Currently configured for up to 5000 atoms
noe file m3
pdb file ../edit.pdb
map file
/home/appl/bioinfo/jithesh/AMBER/src/nmr_aux/prepare_input/map.DG-AMBER
rst file dist.rst
Caution, output RM6NOE file not specified.
Caution, output DGEOMIN file not specified.
read_structure: 378 atoms read;
Number of atoms read in PDB file ../edit.pdb = 378
read_maplib: 625 mappings read;
Number of mapping functions read in MAP file
/home/appl/bioinfo/jithesh/AMBER/sr
c/nmr_aux/prepare_input/map.DG-AMBER = 625
ERROR no map function for H5 C5 :data= 1 DC5 H5 1 DC5 H6 2.45
-----------------------------------------------------------
Part of my input 7 column bound file:
1 DC5 H5 1 DC5 H6 2.45
1 DC5 H1' 1 DC5 H2'2 2.22
1 DC5 H1' 1 DC5 H2'1 2.75
1 DC5 H2'1 1 DC5 H3' 2.28
1 DC5 H2'2 1 DC5 H3' 2.84
1 DC5 H2'1 1 DC5 H2'2 1.37
1 DC5 H5'1 1 DC5 H5'2 1.37
1 DC5 H6 1 DC5 H2'1 2.42
1 DC5 H6 1 DC5 H5'1 2.13
...... ..... ......
6 DG3 H1' 6 DG3 H2'1 2.52
6 DG3 H1' 6 DG3 H3' 2.99
6 DG3 H2'1 6 DG3 H3' 2.57
6 DG3 H2'1 6 DG3 H2'2 1.35
6 DG3 H3' 6 DG3 H4' 2.00
6 DG3 H8 6 DG3 H1' 2.70
6 DG3 H8 6 DG3 H2'1 2.18
6 DG3 H8 6 DG3 H2'2 2.02
6 DG3 H8 6 DG3 H4' 2.70
6 DG
5 DC H3' 5 DC
C
C
3 DA H3' 3 DA H4
3 DAD
A
A
A
3 DA H2'2 3 DA
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Jithesh P.V.
Bioinformatics Applications
National PARAM Supercomputing Facility
Centre for Development of Advanced Computing
Pune University Campus, Pune, India - 411007.
email : jithesh_at_jithesh.net
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Received on Wed Mar 07 2001 - 07:40:48 PST
