%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:09:02 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 10 5 5 5 10 5 20 5 0 0 41 1 5 5 5 6 8 3 6 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 N1 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -3.57885972E+00 -3.57885972E+00 -3.10507992E+00 -3.10507992E+00 -3.27454731E+00 2.73334500E+00 2.73334500E+00 2.95019037E+00 2.95019037E+00 5.27717808E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 3 3 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 8 7 6 5 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.18300000E+02 5.04000000E+02 3.47200000E+02 4.38800000E+02 3.50100000E+02 4.06600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.42900000E+00 1.37100000E+00 1.08500000E+00 1.37100000E+00 1.08300000E+00 1.01100000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.82000000E+01 4.66000000E+01 7.29000000E+01 4.72000000E+01 4.84000000E+01 6.89000000E+01 4.72000000E+01 5.02000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.99299233E+00 2.15967134E+00 1.90974009E+00 2.25339556E+00 2.14483604E+00 1.91811767E+00 2.17572838E+00 2.08846188E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.00000000E+00 1.70000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 8.82619071E+05 9.44293233E+05 7.62451550E+04 7.91627154E+04 5.71629601E+03 6.37148278E+04 6.58473870E+04 4.64559155E+03 3.76169105E+03 2.27577561E+03 2.12601181E+03 8.90987508E+01 6.63368273E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 1.04660679E+02 1.26451907E+02 1.85196588E+01 9.56748258E+01 1.15327881E+02 1.66953734E+01 1.50233639E+01 1.82891803E+01 2.09604198E+01 2.33864085E+00 2.01792524E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 3 18 3 6 21 5 9 24 5 12 27 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 3 9 2 6 12 4 9 12 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 18 2 0 6 21 4 3 0 15 2 3 9 24 4 6 0 15 5 6 12 27 7 9 3 18 5 9 12 27 7 12 6 21 8 12 9 24 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 3 3 0 6 1 3 9 12 3 6 12 9 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 24 1 0 6 12 27 2 3 0 6 21 1 3 9 12 27 2 6 0 3 18 1 6 12 9 24 2 15 0 3 9 1 9 12 6 21 2 15 0 6 12 1 12 9 3 18 1 15 0 3 18 1 15 0 6 21 1 18 3 9 24 1 21 6 12 27 2 24 9 12 27 2 15 0 -6 -3 3 0 9 -3 -18 3 0 21 -6 -12 3 3 24 -9 -12 3 6 9 -12 -27 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 -9 12 1 0 6 -12 9 2 3 0 -6 12 1 3 9 -12 6 2 6 0 -3 9 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 3 4 5 6 7 8 9 10 4 5 6 7 8 9 10 5 6 7 8 9 10 6 7 8 9 10 7 8 9 10 10 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) cc cc cd cd na ha ha h4 h4 hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01