%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:52:54 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 4 8 12 15 16 33 23 0 0 96 1 12 16 23 4 4 3 4 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 O1 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -2.52925524E+00 -2.12289795E+00 -1.92609711E+00 -2.35796562E+00 -1.60902909E+00 -2.58209991E+00 -3.99615039E+00 -1.19902734E+00 3.64446000E-02 2.39076576E+00 -9.08746101E+00 2.41263252E+00 2.39987691E+00 2.39805468E+00 2.40169914E+00 2.48552172E+00 2.76250068E+00 2.46547719E+00 7.65883269E+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 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 9 9 9 8 8 7 5 3 2 1 1 1 1 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) 4.78400000E+02 3.44300000E+02 3.86100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.98000000E+01 4.89000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09334880E+00 1.91061275E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.01803794E+05 5.81803229E+05 7.62451550E+04 6.00750218E+04 5.71629601E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.14502845E+02 6.99746810E+02 1.04660679E+02 1.16187983E+02 1.85196588E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 3 36 2 6 39 2 9 42 2 12 45 2 15 48 2 18 51 2 30 54 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 21 1 9 24 1 12 15 1 12 21 1 15 27 1 18 24 1 18 27 1 21 24 1 27 30 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 0 6 39 2 3 0 33 2 3 9 42 2 6 0 33 2 9 3 36 2 12 15 48 2 15 12 45 2 21 6 39 2 21 12 45 2 24 9 42 2 24 18 51 2 27 15 48 2 27 18 51 2 27 30 54 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 21 1 3 0 6 1 3 9 24 1 6 21 12 1 6 21 24 1 9 24 18 1 9 24 21 1 12 15 27 1 12 21 24 1 15 12 21 1 15 27 18 1 15 27 30 3 18 24 21 1 18 27 30 3 24 18 27 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 42 1 3 0 6 39 1 6 0 3 36 1 6 21 12 45 1 33 0 3 9 1 9 24 18 51 1 12 21 6 39 1 15 27 18 51 1 15 27 30 54 2 18 24 9 42 1 18 27 15 48 1 18 27 30 54 2 33 0 6 21 1 21 12 15 48 1 21 24 9 42 1 21 24 18 51 1 24 9 3 36 1 24 21 6 39 1 24 21 12 45 1 27 15 12 45 1 30 27 15 48 1 30 27 18 51 1 33 0 3 36 1 33 0 6 39 1 36 3 9 42 1 45 12 15 48 1 33 0 -6 -3 3 0 9 -3 -36 3 0 21 -6 -39 3 3 24 -9 -42 3 15 21 -12 -45 3 12 27 -15 -48 3 24 27 -18 -51 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 24 1 0 6 21 12 1 0 6 -21 24 1 3 0 6 21 1 3 9 24 18 1 3 9 -24 21 1 6 0 3 9 1 6 21 12 15 1 6 21 -24 9 1 6 21 24 18 1 9 24 18 27 1 9 24 21 12 1 12 15 27 18 1 12 15 27 30 1 12 21 -24 18 1 15 12 21 24 1 15 27 -18 24 1 21 12 15 27 1 21 24 -18 27 1 24 18 27 30 1 6 12 -21 -24 3 9 18 -24 -21 3 15 18 -27 -30 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 8 9 12 13 14 15 3 4 7 8 9 12 13 14 15 4 5 6 7 8 9 12 13 14 16 5 7 8 9 10 12 13 15 18 6 7 8 9 10 11 14 16 17 7 8 9 10 11 16 17 18 19 8 9 10 11 15 17 18 19 9 10 12 14 15 16 17 18 10 11 13 14 15 16 18 11 16 17 18 19 17 18 19 13 14 15 0 0 17 0 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) ca ca ca ca ca ca ca ca ca ca oh ha ha ha ha ha ha ha ho %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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 %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 7.20000000E-01 7.20000000E-01 7.20000000E-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