#block 1 for proton abstracting residue #Ntrp: NE2 CE1 ND1 CST::BEGIN TEMPLATE:: ATOM_MAP: 1 atom_name: O1 C2 C5 TEMPLATE:: ATOM_MAP: 1 residue3: LIN TEMPLATE:: ATOM_MAP: 2 atom_type: Ntrp , TEMPLATE:: ATOM_MAP: 2 residue1: H CONSTRAINT:: distanceAB: 3.00 0.3 100.0 0 0 CONSTRAINT:: angle_A: 102.7 10.0 80.0 360. 1 CONSTRAINT:: angle_B: 117.1 10.0 80.0 360. 1 CONSTRAINT:: torsion_A: 40.6 15.0 60.0 360. 2 CONSTRAINT:: torsion_AB: -46.9 15.0 0.0 360. 2 CONSTRAINT:: torsion_B: -166.9 15.0 0.0 360. 2 CST::END #block 2 for proton abstracting residue #Narg: NH1 CZ NE CST::BEGIN TEMPLATE:: ATOM_MAP: 1 atom_name: O1 C2 C5 TEMPLATE:: ATOM_MAP: 1 residue3: LIN TEMPLATE:: ATOM_MAP: 2 atom_type: Narg , TEMPLATE:: ATOM_MAP: 2 residue1: R CONSTRAINT:: distanceAB: 3.00 0.3 100.0 0 0 CONSTRAINT:: angle_A: 135.9 10.0 80.0 360. 1 CONSTRAINT:: angle_B: 124.4 10.0 80.0 360. 1 CONSTRAINT:: torsion_A: 160.8 15.0 60.0 360. 2 CONSTRAINT:: torsion_AB: 144.6 15.0 0.0 360. 2 CONSTRAINT:: torsion_B: 26.7 15.0 0.0 360. 2 CST::END #block 3 for SAH CST::BEGIN TEMPLATE:: ATOM_MAP: 1 atom_name: C5 C2 O1 TEMPLATE:: ATOM_MAP: 1 residue3: LIN TEMPLATE:: ATOM_MAP: 2 atom_name: S1 C4 C3 TEMPLATE:: ATOM_MAP: 2 residue3: SAH CONSTRAINT:: distanceAB: 4.00 0.5 100.0 0 0 CONSTRAINT:: angle_A: 78.1 10.0 80.0 360. 1 CONSTRAINT:: angle_B: 91.9 15.0 80.0 360. 1 CONSTRAINT:: torsion_A: 76.5 10.0 60.0 360. 2 CONSTRAINT:: torsion_AB: -178.2 15.0 0.0 360. 2 CONSTRAINT:: torsion_B: -158.9 15.0 0.0 360. 2 CST::END