%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:06:00 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 24 4 14 10 31 11 50 15 0 0 123 1 10 11 15 5 8 9 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 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -2.43814374E+00 -2.33792109E+00 -2.33792109E+00 -2.33974332E+00 -2.33974332E+00 -1.19902734E+00 -1.63636254E+00 -8.21825730E-01 -1.42862832E+00 -1.31565006E+00 2.36707677E+00 2.36343231E+00 2.36343231E+00 2.37801015E+00 2.37801015E+00 5.81291370E-01 5.81291370E-01 5.81291370E-01 8.43692490E-01 8.43692490E-01 7.07025240E-01 7.07025240E-01 7.48936530E-01 7.48936530E-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 1.00800000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 10 9 11 10 10 10 9 2 1 1 1 1 4 3 2 3 2 3 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 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.25000000E+01 4.70000000E+01 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.00032271E+00 1.92248100E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 30 2 3 33 2 6 36 2 9 39 2 12 42 2 18 45 5 18 48 5 18 51 5 21 54 5 21 57 5 24 60 5 24 63 5 27 66 5 27 69 5 %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 24 4 21 27 4 24 27 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 33 2 0 6 36 2 3 0 30 2 3 9 39 2 6 0 30 2 6 12 42 2 9 3 33 2 12 6 36 2 15 9 39 2 15 12 42 2 15 21 54 5 15 21 57 5 18 24 60 7 18 24 63 7 21 27 66 7 21 27 69 7 24 18 45 7 24 18 48 7 24 18 51 7 24 27 66 7 24 27 69 7 27 21 54 7 27 21 57 7 27 24 60 7 27 24 63 7 45 18 48 8 45 18 51 8 48 18 51 8 54 21 57 8 60 24 63 8 66 27 69 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 27 4 18 24 27 6 21 27 24 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 39 1 0 6 12 42 1 3 0 6 36 1 6 0 3 33 1 30 0 3 9 1 9 15 12 42 1 9 15 21 54 2 9 15 21 57 2 30 0 6 12 1 12 15 9 39 1 12 15 21 54 2 12 15 21 57 2 15 9 3 33 1 15 12 6 36 1 15 21 27 66 3 15 21 27 69 3 18 24 27 66 7 18 24 27 69 7 21 15 9 39 1 21 15 12 42 1 21 27 24 60 7 21 27 24 63 7 24 27 21 54 7 24 27 21 57 7 27 24 18 45 7 27 24 18 48 7 27 24 18 51 7 30 0 3 33 1 30 0 6 36 1 33 3 9 39 1 36 6 12 42 1 45 18 24 60 8 45 18 24 63 8 48 18 24 60 8 48 18 24 63 8 51 18 24 60 8 51 18 24 63 8 54 21 27 66 8 54 21 27 69 8 57 21 27 66 8 57 21 27 69 8 60 24 27 66 8 60 24 27 69 8 63 24 27 66 8 63 24 27 69 8 30 0 -6 -3 9 0 9 -3 -33 9 0 12 -6 -36 9 3 15 -9 -39 9 6 15 -12 -42 9 %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 27 2 12 15 21 27 2 15 21 27 24 3 18 24 27 21 4 18 24 -27 21 5 18 24 -27 21 6 9 12 -15 -21 9 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 11 12 13 14 15 3 4 5 6 8 11 12 13 14 4 5 6 8 11 12 13 15 5 6 8 10 11 12 14 15 19 20 6 8 10 11 13 14 15 19 20 8 9 10 12 13 14 15 19 20 23 24 8 9 10 16 17 18 21 22 23 24 9 10 14 15 19 20 21 22 23 24 10 16 17 18 19 20 21 22 23 24 16 17 18 19 20 21 22 23 24 12 13 14 15 0 0 17 18 21 22 18 21 22 21 22 20 23 24 23 24 22 23 24 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 c3 c3 c3 c3 ha ha ha ha ha hc hc hc 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 1.30000000E+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 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 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 8.50000000E-01 8.50000000E-01