%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:02:35 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 9 5 4 5 8 5 15 5 0 0 34 1 5 5 5 8 12 4 7 0 0 0 0 0 0 0 0 0 9 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 N1 N2 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) 5.30633376E+00 -4.76877591E+00 6.95180745E+00 -1.21579186E+01 -5.83113600E+00 7.68981060E-01 3.20894703E+00 1.08969354E+00 5.43388986E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 2 3 3 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 7 6 5 4 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) 5.04000000E+02 4.31600000E+02 3.50100000E+02 4.38800000E+02 3.50100000E+02 4.94600000E+02 3.56000000E+02 4.06600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.37100000E+00 1.37600000E+00 1.08300000E+00 1.37100000E+00 1.08300000E+00 1.33500000E+00 1.07900000E+00 1.01100000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.29000000E+01 4.72000000E+01 7.05000000E+01 7.10000000E+01 4.72000000E+01 6.89000000E+01 4.72000000E+01 5.00000000E+01 7.48000000E+01 5.01000000E+01 5.02000000E+01 4.98000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90974009E+00 2.25339556E+00 1.87570615E+00 2.00678043E+00 2.25339556E+00 1.91811767E+00 2.17572838E+00 2.09491960E+00 1.95511867E+00 2.18829475E+00 2.08846188E+00 2.13104793E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.70000000E+00 4.75000000E+00 4.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 8.82619071E+05 9.44293233E+05 6.37148278E+04 6.58473870E+04 3.76169105E+03 5.30987710E+04 5.46147253E+04 3.03448006E+03 2.43828624E+03 2.27577561E+03 2.12601181E+03 6.63368273E+01 4.90239937E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 9.56748258E+01 1.15327881E+02 1.50233639E+01 8.73413012E+01 1.05031585E+02 1.34932874E+01 1.20953369E+01 1.82891803E+01 2.09604198E+01 2.01792524E+00 1.73473071E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 3 18 5 6 21 7 12 24 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 9 2 3 12 4 6 9 6 6 12 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 18 2 3 0 15 5 3 12 24 7 6 12 24 7 9 0 15 8 9 6 21 10 12 3 18 11 12 6 21 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 9 6 3 3 0 9 4 3 12 6 6 9 6 12 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 12 24 1 0 9 6 21 2 3 12 6 21 1 15 0 9 6 2 6 12 3 18 1 9 0 3 18 3 9 6 12 24 1 15 0 3 12 3 15 0 3 18 3 18 3 12 24 1 21 6 12 24 1 9 0 -15 -3 4 0 18 -3 -12 4 21 12 -6 -9 4 3 6 -12 -24 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 -12 6 1 0 9 -6 12 2 3 0 -9 6 2 3 12 -6 9 1 9 0 -3 12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 3 4 5 6 7 8 9 4 5 6 7 8 9 5 6 7 8 9 6 7 8 9 7 9 9 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 cd cd nc na h4 h4 h5 hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.55000000E+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 7.90000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01