%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:27 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 6 9 8 18 9 30 11 0 0 78 1 8 9 11 6 8 4 6 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -3.44948139E+00 -1.52520651E+00 -1.52520651E+00 -3.86312760E+00 -3.86312760E+00 3.63534885E+00 4.05992844E+00 -1.46871738E+01 2.35432116E+00 2.29965426E+00 2.29965426E+00 2.34156555E+00 2.34156555E+00 5.68535760E-01 5.68535760E-01 5.68535760E-01 7.86838914E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 4 4 4 4 4 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 9 8 10 5 6 2 1 1 1 1 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 4.49000000E+02 3.32700000E+02 3.35900000E+02 4.01200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36400000E+00 1.45800000E+00 1.09300000E+00 1.01400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.93000000E+01 6.46000000E+01 4.96000000E+01 4.65000000E+01 4.97000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09666493E+00 2.05547514E+00 1.98601101E+00 2.00625684E+00 1.91916487E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.05000000E+00 0.00000000E+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 0.00000000E+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 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05 9.44293233E+05 7.62451550E+04 8.59947003E+04 7.91627154E+04 5.71629601E+03 6.01816484E+04 6.78771368E+04 6.20665997E+04 4.33325458E+03 3.25969625E+03 2.27577561E+03 2.56678134E+03 2.12601181E+03 8.90987508E+01 5.94667300E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.53361429E+02 7.36907417E+02 8.01323529E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.85196588E+01 9.40505980E+01 1.06076943E+02 1.13252061E+02 1.63092814E+01 1.43076527E+01 1.82891803E+01 2.06278363E+01 2.09604198E+01 2.33864085E+00 1.93248820E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 3 27 2 6 30 2 9 33 2 12 36 2 18 39 5 18 42 5 18 45 5 21 48 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 21 3 18 21 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 27 2 0 6 30 2 3 0 24 2 3 9 33 2 6 0 24 2 6 12 36 2 9 3 27 2 12 6 30 2 15 9 33 2 15 12 36 2 15 21 48 5 18 21 48 6 21 18 39 7 21 18 42 7 21 18 45 7 39 18 42 8 39 18 45 8 42 18 45 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 21 3 12 15 21 3 15 21 18 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 33 1 0 6 12 36 1 3 0 6 30 1 6 0 3 27 1 24 0 3 9 1 9 15 12 36 1 9 15 21 48 2 24 0 6 12 1 12 15 9 33 1 12 15 21 48 2 15 9 3 27 1 15 12 6 30 1 15 21 18 39 3 15 21 18 42 3 15 21 18 45 3 21 15 9 33 1 21 15 12 36 1 24 0 3 27 1 24 0 6 30 1 27 3 9 33 1 30 6 12 36 1 39 18 21 48 3 42 18 21 48 3 45 18 21 48 3 24 0 -6 -3 4 0 9 -3 -27 4 0 12 -6 -30 4 3 15 -9 -33 4 6 15 -12 -36 4 18 15 -21 -48 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 21 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 21 1 9 15 21 18 2 12 15 21 18 2 9 12 -15 -21 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 9 10 11 12 13 3 4 5 6 8 9 10 11 12 4 5 6 8 9 10 11 13 5 6 7 8 9 10 12 13 17 6 7 8 9 11 12 13 17 7 8 10 11 12 13 14 15 16 17 8 14 15 16 17 12 13 14 15 16 17 10 11 12 13 0 0 15 16 17 16 17 17 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 ca ca ca ca c3 nh ha ha ha ha ha h1 h1 h1 hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA 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 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 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 1.70000000E+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 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 7.20000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01