Start a new project with already calibrated data in ARIA .tbl format:

This setup can be used to calculate structures with already calibrated data, e.g. unambig.tbl and ambig.tbl of an earlier calculation. Only iteration 0 will be calculated. Waterrefinement, data conversion to XML and BMRB format and analysis is done after it0. ARIA won't change the distance restraints (no calibration, no merging).



Format of the .tbl files:
Your .tbl file contains lines like that:

ASSI
   ( segid "    " and resid 14   and name HE% )
   ( segid "    " and resid 30   and name HN  )
   4.500 2.500 1.000 peak 2869 weight 0.10000E+01 volume 0.54720E+04 ppm1 7.010 ppm2 8.121
OR
   ( segid "    " and resid 14   and name HE% )
   ( segid "    " and resid 33   and name HN  )




1. Edit the directory and file names:

Current ARIA program directory: 
Path of the new project:        
Run number:	                
Unambiguous data list:		
Ambiguous data list:            
Sequence or PDB file:           
Dihedral angle restraints:      
Karplus restraints 1:           
Karplus restraints 2:           
Karplus restraints 3:           
Karplus restraints 4:           
Karplus restraints 5:           
Residual dipolar couplings 1:   
Residual dipolar couplings 2:   
Residual dipolar couplings 3:   
Residual dipolar couplings 4:   
Residual dipolar couplings 5:   
Hbonds restraints:              
CSI file:                       
CSI dihedral restraints errors: 
TALOS pred file:                
TALOS error factor:             
TALOS minimum error:            
Segid of the protein:           


You have to specify absolute paths for all files and directories. Unused fields should be blank. You need to specify a sequence as a sequence or as a PDB file. Be careful not to use pathnames with more than 80 characters (otherwise CNS will complain). If you don't have ambiguous data, leave the corresponding field blank.


2. Please save the updated parameters somewhere in a directory as new.html:





3. Type ARIA on the UNIX command line in that directory where you have saved your new.html.