%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:50:55 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 24 4 12 13 24 18 40 26 0 0 123 1 13 18 26 4 5 3 4 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -2.11743126E+00 -2.11743126E+00 -2.29965426E+00 -2.29965426E+00 -2.16116478E+00 -2.16116478E+00 -6.52358340E-01 -6.52358340E-01 -1.22636079E+00 -1.22636079E+00 -1.10062692E+00 -1.10062692E+00 2.39805468E+00 2.39805468E+00 2.39076576E+00 2.39076576E+00 2.39987691E+00 2.39987691E+00 7.89025590E-01 7.89025590E-01 7.89025590E-01 7.89025590E-01 7.89025590E-01 7.89025590E-01 %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 1.20100000E+01 1.20100000E+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 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 12 12 11 10 9 8 7 7 5 5 1 1 1 1 1 1 2 1 1 2 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 3.23500000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 4.70000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 1.92248100E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 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 0.00000000E+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 9.24822270E+05 1.04308023E+06 7.62451550E+04 8.59947003E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 3 39 2 6 42 2 9 45 2 12 48 2 15 51 2 30 54 4 30 57 4 30 60 4 33 63 4 33 66 4 33 69 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 18 1 3 9 1 3 21 1 6 24 1 9 27 1 12 18 1 12 27 1 15 21 1 15 24 1 18 21 1 24 30 3 27 33 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 42 2 3 9 45 2 6 0 36 2 9 3 39 2 18 0 36 2 18 12 48 2 21 3 39 2 21 15 51 2 24 6 42 2 24 15 51 2 24 30 54 4 24 30 57 4 24 30 60 4 27 9 45 2 27 12 48 2 27 33 63 4 27 33 66 4 27 33 69 4 54 30 57 5 54 30 60 5 57 30 60 5 63 33 66 5 63 33 69 5 66 33 69 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 24 1 0 18 12 1 0 18 21 1 3 9 27 1 3 21 15 1 3 21 18 1 6 0 18 1 6 24 15 1 6 24 30 3 9 3 21 1 9 27 12 1 9 27 33 3 12 18 21 1 12 27 33 3 15 21 18 1 15 24 30 3 18 12 27 1 21 15 24 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 12 48 1 3 21 15 51 1 6 24 15 51 1 6 24 30 54 2 6 24 30 57 2 6 24 30 60 2 9 27 12 48 1 9 27 33 63 2 9 27 33 66 2 9 27 33 69 2 36 0 18 12 1 12 27 9 45 1 12 27 33 63 2 12 27 33 66 2 12 27 33 69 2 15 21 3 39 1 15 24 6 42 1 15 24 30 54 2 15 24 30 57 2 15 24 30 60 2 18 0 6 42 1 18 21 3 39 1 18 21 15 51 1 21 3 9 45 1 36 0 18 21 1 21 18 12 48 1 36 0 6 24 1 27 9 3 39 1 30 24 6 42 1 30 24 15 51 1 33 27 9 45 1 33 27 12 48 1 36 0 6 42 1 39 3 9 45 1 36 0 -18 -6 3 9 21 -3 -39 3 0 24 -6 -42 3 3 27 -9 -45 3 18 27 -12 -48 3 21 24 -15 -51 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 24 15 1 0 6 24 30 1 0 18 12 27 1 0 18 21 3 1 0 18 -21 15 1 3 9 27 12 1 3 9 27 33 1 3 21 15 24 1 3 21 -18 12 1 6 0 18 12 1 6 0 18 21 1 6 24 -15 21 1 9 3 21 15 1 9 3 21 18 1 9 27 -12 18 1 12 18 21 15 1 18 0 6 24 1 18 12 27 33 1 18 21 -15 24 1 21 3 9 27 1 21 15 24 30 1 21 18 -12 27 1 0 12 -18 -21 3 3 15 -21 -18 3 6 15 -24 -30 3 33 9 -27 -12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 5 6 7 8 9 10 11 13 15 17 4 5 6 7 8 9 10 12 14 16 18 5 6 7 8 9 11 13 15 18 19 20 21 5 6 7 8 10 12 14 16 17 22 23 24 6 7 8 10 12 13 16 17 22 23 24 7 8 9 11 14 15 18 19 20 21 8 9 10 12 13 14 15 17 18 9 10 11 13 14 16 17 18 11 13 15 18 19 20 21 12 14 16 17 22 23 24 15 18 19 20 21 16 17 22 23 24 15 16 0 0 0 0 20 21 21 0 23 24 24 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 c3 c3 ha ha ha ha ha ha hc hc hc hc hc hc %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 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 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 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 1.70000000E+00 1.70000000E+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 7.20000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01