%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:09:17 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 24 4 14 10 28 14 48 15 0 0 125 1 10 14 15 5 7 5 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) -2.43632151E+00 -2.36525454E+00 -2.36525454E+00 -2.34156555E+00 -2.34156555E+00 -9.98582040E-01 -1.50516198E+00 -1.50516198E+00 -1.50516198E+00 -3.62623770E-01 2.36525454E+00 2.35432116E+00 2.35432116E+00 2.40169914E+00 2.40169914E+00 6.50536110E-01 6.50536110E-01 6.50536110E-01 6.50536110E-01 6.50536110E-01 6.50536110E-01 6.50536110E-01 6.50536110E-01 6.50536110E-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 17 12 11 10 11 2 1 1 1 1 2 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 3.03100000E+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 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 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.55555556E-01 1.60000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+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 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 21 60 5 24 63 5 24 66 5 24 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 27 3 18 27 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 27 18 45 6 27 18 48 6 27 18 51 6 27 21 54 6 27 21 57 6 27 21 60 6 27 24 63 6 27 24 66 6 27 24 69 6 45 18 48 7 45 18 51 7 48 18 51 7 54 21 57 7 54 21 60 7 57 21 60 7 63 24 66 7 63 24 69 7 66 24 69 7 %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 27 3 12 15 27 3 15 27 18 4 15 27 21 4 15 27 24 4 18 27 21 5 18 27 24 5 21 27 24 5 %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 30 0 6 12 1 12 15 9 39 1 15 9 3 33 1 15 12 6 36 1 15 27 18 45 3 15 27 18 48 3 15 27 18 51 3 15 27 21 54 3 15 27 21 57 3 15 27 21 60 3 15 27 24 63 3 15 27 24 66 3 15 27 24 69 3 18 27 21 54 4 18 27 21 57 4 18 27 21 60 4 18 27 24 63 4 18 27 24 66 4 18 27 24 69 4 21 27 18 45 4 21 27 18 48 4 21 27 18 51 4 21 27 24 63 4 21 27 24 66 4 21 27 24 69 4 24 27 18 45 4 24 27 18 48 4 24 27 18 51 4 24 27 21 54 4 24 27 21 57 4 24 27 21 60 4 27 15 9 39 1 27 15 12 42 1 30 0 3 33 1 30 0 6 36 1 33 3 9 39 1 36 6 12 42 1 30 0 -6 -3 5 0 9 -3 -33 5 0 12 -6 -36 5 3 15 -9 -39 5 6 15 -12 -42 5 %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 27 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 27 1 9 15 27 18 2 9 15 27 21 2 9 15 27 24 2 12 15 27 18 2 12 15 27 21 2 12 15 27 24 2 9 12 -15 -27 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 11 12 13 14 15 3 4 5 6 10 11 12 13 14 4 5 6 10 11 12 13 15 5 6 7 8 9 10 11 12 14 15 6 7 8 9 10 11 13 14 15 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 8 9 10 16 17 18 19 20 21 22 23 24 9 10 16 17 18 19 20 21 22 23 24 10 16 17 18 19 20 21 22 23 24 14 15 16 17 18 19 20 21 22 23 24 12 13 14 15 0 0 17 18 18 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 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