%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:52:24 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 18 4 12 5 25 5 39 4 0 0 84 1 5 5 4 5 9 8 4 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -4.16197332E+00 -2.06094213E+00 -1.05689340E+00 -1.65094038E+00 -7.81736670E-01 -1.34480574E+00 2.03178645E+00 2.03178645E+00 7.28892000E-01 7.28892000E-01 7.28892000E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 8.05425660E-01 8.05425660E-01 7.08847470E-01 7.08847470E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+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 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 13 9 9 13 7 1 1 2 1 1 4 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) 5.89700000E+02 3.44300000E+02 3.28300000E+02 3.37300000E+02 3.03100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.32400000E+00 1.08700000E+00 1.50800000E+00 1.09200000E+00 1.53500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.43000000E+01 5.00000000E+01 4.70000000E+01 6.37000000E+01 6.27000000E+01 6.32000000E+01 4.64000000E+01 3.80000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.15408629E+00 2.11080210E+00 1.92841512E+00 1.93661817E+00 2.03365852E+00 1.93085858E+00 1.92073567E+00 2.05338075E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.15000000E+00 3.80000000E-01 0.00000000E+00 1.55555556E-01 6.65000000E+00 1.60000000E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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 18 2 0 21 2 6 24 4 6 27 4 6 30 4 9 33 4 9 36 4 9 39 4 12 42 4 12 45 4 15 48 4 15 51 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 3 12 3 9 15 5 12 15 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 18 2 3 0 21 2 3 6 24 3 3 6 27 3 3 6 30 3 3 12 42 3 3 12 45 3 9 15 48 7 9 15 51 7 12 15 48 7 12 15 51 7 15 9 33 7 15 9 36 7 15 9 39 7 15 12 42 7 15 12 45 7 18 0 21 8 24 6 27 9 24 6 30 9 27 6 30 9 33 9 36 9 33 9 39 9 36 9 39 9 42 12 45 9 48 15 51 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 12 1 3 12 15 4 6 3 12 5 9 15 12 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 24 1 0 3 -6 24 2 0 3 6 27 1 0 3 -6 27 2 0 3 6 30 1 0 3 -6 30 2 0 3 12 42 1 0 3 -12 42 3 0 3 -12 42 2 0 3 12 45 1 0 3 -12 45 3 0 3 -12 45 2 3 12 15 48 4 3 12 15 51 4 18 0 3 6 5 21 0 3 6 5 6 3 12 42 3 6 3 12 45 3 9 15 12 42 6 9 15 12 45 6 18 0 3 12 5 21 0 3 12 5 12 3 6 24 3 12 3 6 27 3 12 3 6 30 3 12 15 9 33 6 12 15 9 36 6 12 15 9 39 6 33 9 15 48 7 33 9 15 51 7 36 9 15 48 7 36 9 15 51 7 39 9 15 48 7 39 9 15 51 7 42 12 15 48 7 42 12 15 51 7 45 12 15 48 7 45 12 15 51 7 21 0 -18 -3 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 15 3 3 12 15 9 4 6 3 12 15 3 0 6 -3 -12 8 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 5 6 7 8 9 10 11 15 16 3 4 5 6 7 8 9 10 11 15 16 17 18 5 6 7 8 9 10 11 15 16 5 6 12 13 14 15 16 17 18 6 7 8 9 10 11 12 13 14 15 16 17 18 12 13 14 15 16 17 18 8 0 10 11 11 0 13 14 17 18 14 17 18 17 18 16 17 18 17 18 18 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c2 c2 c3 c3 c3 c3 ha ha hc 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADII %FORMAT(5E16.8) 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 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