%VERSION VERSION_STAMP = V0001.000 DATE = 06/17/08 09:03:50 %FLAG TITLE %FORMAT(20a4) **** %FLAG POINTERS %FORMAT(10I8) 7 4 3 3 6 3 6 0 0 0 22 1 3 3 0 4 6 1 5 0 0 0 0 0 0 0 0 0 7 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N1 S2 O3 O4 H1 H2 H3 %FLAG CHARGE %FORMAT(5E16.8) -1.89275030E+01 2.56005093E+01 -1.10572916E+01 -1.10572916E+01 8.29296873E+00 8.29114650E+00 -1.14071598E+00 %FLAG MASS %FORMAT(5E16.8) 1.40100000E+01 3.20600000E+01 1.60000000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 3 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) <1> %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.53800000E+02 3.94100000E+02 5.41100000E+02 2.80800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.63200000E+00 1.01800000E+00 1.43600000E+00 1.35900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.29000000E+01 2.67890000E+01 4.54000000E+01 7.46000000E+01 5.19000000E+01 4.13000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.86401244E+00 1.77412795E+00 1.96384532E+00 2.09125441E+00 1.87797508E+00 1.86977203E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.13333333E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293233E+05 2.01562190E+06 4.19430400E+06 6.06829342E+05 1.32911052E+06 3.79876399E+05 2.12601181E+03 5.97860700E+03 1.02595236E+03 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 1.28923404E+03 2.04800000E+03 6.77220874E+02 1.10369829E+03 5.64885984E+02 2.09604198E+01 3.87070358E+01 1.53505284E+01 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 2 0 15 2 3 18 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 3 9 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 18 2 3 0 12 3 3 0 15 3 6 3 18 5 9 3 18 5 12 0 15 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 6 3 9 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 12 0 3 6 1 15 0 3 6 1 12 0 3 9 1 15 0 3 9 1 12 0 3 18 1 15 0 3 18 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 3 4 5 6 7 4 5 6 7 5 6 7 6 7 7 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) n3 s6 o o hn hn hs %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.55000000E+00 1.80000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.90000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01