//
// Definition file for titratable residues
//
// Jens Erik Nielsen, University College Dublin 2004
//
// ---------------------------------------------------
//
// This file decides which residues are titratable and which aren't
// All transitions that will be calculated, must be included in this file
//
// If a particular residue type has more than one transition, then these other transitions
// must be stated explicitly. 
//
// The format for a single transition is the following:
// * <Transition name>                                # Start of record, name of this transition
// Residue: <Residue identifier>                      # The residue type that this transition is associated with
//                                                    # Simply the residue name or NTR, CTR, PNTR (proline Nterm)
// Grouptype: <type>                                  # Acid or Base
// Transition: <state #s start> -> <state #s end>     # Indicate the identifier of the states as
//                                                    # given in HYDROGENS.DAT. If one of the states
//                                                    # is 0 hyds, then give the state no. for that state
//                                                    # is 0. Several state nums are separated with commas.
// Model pKa: <model pKa value for above transition>
// # If more transitions are needed then these are simply stated below the first two
// [Transition: start: <state #s start> end: <state #s end>
// [Model pKa: <model pKa value for above transition>]
// END                                           # Record ends
// END OF FILE                                   # File ends
* ASP
Residue: ASP
Grouptype: Acid
//Transition: 1,2,3,4 -> 0
Transition: 1,2,3,4 -> 0
Model_pKa: 4.0
END

// *Carboxylic_Acid
// Residue: UNKNOWN
// Grouptype: Acid
// Transition: 1 -> 0
// Model_pKa: 0.0
// END 

* GLU
Residue: GLU
Grouptype: Acid
Transition: 1,2,3,4 -> 0
// Transition: 1 -> 0
Model_pKa: 4.4
END

* ARG
Residue: ARG
Grouptype: Base
Transition: 1,2,3,4 -> 0
Transition: 1 -> 0 
Model_pKa: 12.0
END

* LYS
Residue: LYS
Grouptype: Base
Transition: 1 -> 0
Model_pKa: 9.0
END 

//* HIS
//Residue: HIS
//Grouptype: Base
//Transition: 1,2->1+2
//Model_pKa: 6.3
//END 

END OF FILE

