%VERSION VERSION_STAMP = V0001.000 DATE = 11/22/11 22:24:22 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 16 5 6 11 12 15 27 22 0 0 78 1 11 15 22 9 13 6 7 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 N1 C5 C6 C7 C8 H1 H2 H3 H4 F1 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -1.60720686E+00 1.71471843E+00 -3.53694843E+00 -1.51245090E+00 -1.11064919E+01 -2.58392214E+00 4.78335375E+00 -2.79165636E+00 -2.03360868E+00 3.10690215E+00 2.49281064E+00 8.40959145E+00 2.44907712E+00 -2.57298876E+00 2.40352137E+00 2.38712130E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.90000000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 1 1 1 1 3 3 4 3 5 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 14 13 9 9 7 7 3 5 4 1 1 1 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) 4.78400000E+02 4.11700000E+02 4.70300000E+02 5.04000000E+02 3.47200000E+02 3.44300000E+02 4.38800000E+02 4.06600000E+02 3.68700000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.43400000E+00 1.35000000E+00 1.37100000E+00 1.08500000E+00 1.08700000E+00 1.37100000E+00 1.01100000E+00 1.34000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.02000000E+01 6.72000000E+01 6.82000000E+01 4.64000000E+01 4.85000000E+01 6.60000000E+01 6.85000000E+01 4.82000000E+01 7.29000000E+01 6.78000000E+01 7.17600000E+01 4.84000000E+01 4.72000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.06542352E+00 2.09387240E+00 1.98112408E+00 2.16490733E+00 2.09457053E+00 2.09614133E+00 1.97484090E+00 2.14274164E+00 1.90974009E+00 2.16438373E+00 1.91052548E+00 2.14483604E+00 2.17572838E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.00000000E-01 3.62500000E+00 4.00000000E+00 2.55000000E+00 1.70000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 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 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 7.62451550E+04 7.91627154E+04 5.71629601E+03 2.27577561E+03 2.12601181E+03 8.90987508E+01 1.39982777E-01 4.15756030E+05 4.42327516E+05 3.60700839E+04 8.77867742E+02 2.06132451E+05 %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 1.82891803E+01 2.09604198E+01 2.33864085E+00 9.37598976E-02 3.47061425E+02 4.24469669E+02 6.60630842E+01 1.04244203E+01 2.24268406E+02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 6 27 5 9 30 6 12 33 8 15 36 6 21 42 6 24 45 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 0 9 1 3 12 3 3 15 1 6 18 4 9 21 1 12 18 7 15 24 1 18 39 9 21 24 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 27 4 0 9 30 5 3 12 33 8 3 15 36 5 9 21 42 5 15 24 45 5 18 6 27 12 18 12 33 13 21 9 30 5 21 24 45 5 24 15 36 5 24 21 42 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 3 15 2 0 6 18 3 0 9 21 2 3 0 6 6 3 0 9 2 3 12 18 7 3 15 24 2 6 0 9 6 6 18 12 9 6 18 39 10 9 21 24 2 12 3 15 1 12 18 39 11 15 24 21 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 12 33 1 0 3 15 36 2 0 9 21 42 2 3 0 6 27 4 3 0 9 30 2 3 15 24 45 2 6 0 9 30 2 6 18 12 33 5 9 0 6 27 4 9 21 24 45 2 12 3 15 36 2 12 18 6 27 3 15 3 12 33 1 15 24 21 42 2 21 24 15 36 2 24 21 9 30 2 27 6 18 39 3 30 9 21 42 2 33 12 18 39 5 36 15 24 45 2 42 21 24 45 2 0 18 -6 -27 6 0 21 -9 -30 6 3 18 -12 -33 6 3 24 -15 -36 6 9 24 -21 -42 6 15 21 -24 -45 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 -12 18 1 0 3 15 24 2 0 6 -18 12 3 0 6 18 39 3 0 9 -21 24 2 3 0 -6 18 4 3 0 9 21 2 3 12 -18 6 5 3 12 18 39 5 3 15 -24 21 2 6 0 -3 12 2 6 0 3 15 2 6 0 9 21 2 9 0 3 12 2 9 0 3 15 2 9 0 6 18 4 9 21 -24 15 2 12 3 15 24 2 15 3 12 18 1 6 0 -9 -3 6 0 15 -3 -12 6 6 39 -18 -12 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 3 4 5 6 7 8 9 10 11 12 13 14 16 4 5 6 7 8 10 11 12 14 5 6 7 8 9 10 11 15 16 6 7 9 10 12 13 14 7 8 9 12 13 15 16 10 12 14 9 11 13 15 16 11 13 15 16 14 15 14 16 0 16 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca cc ca na ca cd ca ca ha ha hn ha f ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA 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 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) H(N)-modified Bondi radii (mbondi2) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.30000000E+00 1.20000000E+00 1.50000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.80000000E-01 8.50000000E-01 8.50000000E-01