%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:32 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 4 12 7 28 8 40 14 0 0 104 1 7 8 14 4 6 3 4 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 N1 N2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) 2.57845545E+00 2.57845545E+00 2.70601155E+00 2.70601155E+00 2.70783378E+00 -1.46999294E+01 -1.29469442E+01 6.92447400E-01 6.92447400E-01 6.92447400E-01 6.92447400E-01 8.23647960E-01 8.23647960E-01 8.23647960E-01 8.23647960E-01 5.86758060E-01 5.86758060E-01 5.86758060E-01 6.55273908E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 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 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 2 2 3 3 3 3 3 3 3 3 3 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 14 13 8 10 11 4 3 4 3 1 1 1 1 2 1 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) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.20600000E+02 3.35900000E+02 3.94100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.47000000E+00 1.09300000E+00 1.01800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.62000000E+01 4.64000000E+01 6.40000000E+01 4.71000000E+01 4.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92649525E+00 1.92108473E+00 1.93557097E+00 1.91846674E+00 1.91846674E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.80000000E-01 3.00000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.95480466E+05 9.44293233E+05 6.78771368E+04 6.20665997E+04 3.25969625E+03 2.56678134E+03 2.12601181E+03 5.94667300E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 1.06076943E+02 1.13252061E+02 1.43076527E+01 2.06278363E+01 2.09604198E+01 1.93248820E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 3 0 24 3 3 27 3 3 30 3 6 33 3 6 36 3 9 39 3 9 42 3 12 45 3 12 48 3 12 51 3 15 54 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 15 2 3 9 1 3 15 2 6 18 2 9 18 2 12 18 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 33 2 0 6 36 2 0 15 54 4 3 9 39 2 3 9 42 2 3 15 54 4 6 0 21 2 6 0 24 2 9 3 27 2 9 3 30 2 15 0 21 5 15 0 24 5 15 3 27 5 15 3 30 5 18 6 33 5 18 6 36 5 18 9 39 5 18 9 42 5 18 12 45 5 18 12 48 5 18 12 51 5 21 0 24 6 27 3 30 6 33 6 36 6 39 9 42 6 45 12 48 6 45 12 51 6 48 12 51 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 18 1 0 15 3 3 3 9 18 1 6 0 15 1 6 18 9 3 6 18 12 3 9 3 15 1 9 18 12 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 27 2 0 15 3 30 2 21 0 15 3 2 24 0 15 3 2 6 0 15 54 2 6 18 9 39 2 6 18 9 42 2 6 18 12 45 2 6 18 12 48 2 6 18 12 51 2 9 3 15 54 2 9 18 6 33 2 9 18 6 36 2 9 18 12 45 2 9 18 12 48 2 9 18 12 51 2 12 18 6 33 2 12 18 6 36 2 12 18 9 39 2 12 18 9 42 2 15 0 6 33 3 15 0 6 36 3 15 3 9 39 3 15 3 9 42 3 21 0 6 18 3 24 0 6 18 3 18 9 3 27 3 18 9 3 30 3 21 0 6 33 3 21 0 6 36 3 21 0 15 54 2 24 0 6 33 3 24 0 6 36 3 24 0 15 54 2 27 3 9 39 3 27 3 9 42 3 27 3 15 54 2 30 3 9 39 3 30 3 9 42 3 30 3 15 54 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 18 9 1 0 6 -18 9 2 0 6 18 12 1 0 6 -18 12 2 0 15 -3 9 1 0 15 -3 9 2 3 9 18 6 1 3 9 -18 6 2 3 9 18 12 1 3 9 -18 12 2 6 0 -15 3 1 6 0 -15 3 2 15 0 6 18 3 15 3 -9 18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 19 3 4 5 6 7 8 9 10 11 14 15 19 4 5 6 7 8 9 12 13 14 15 16 17 18 19 5 6 7 10 11 12 13 14 15 16 17 18 19 7 12 13 14 15 16 17 18 7 8 9 10 11 12 13 14 15 19 8 9 10 11 12 13 14 15 16 17 18 9 12 13 19 12 13 19 11 14 15 19 14 15 19 13 0 15 0 17 18 18 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 c3 c3 c3 n3 n3 h1 h1 h1 h1 h1 h1 h1 h1 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 BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 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 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 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 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 7.90000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01