%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:49:30 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 4 12 7 28 8 49 13 0 0 103 1 7 8 13 5 9 12 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 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -3.13788006E+00 -2.20672053E+00 -7.39825380E-01 -6.88802940E-01 -1.33751682E+00 -1.32840567E+00 -9.74893050E-01 2.17756485E+00 8.18181270E-01 8.18181270E-01 8.21825730E-01 8.21825730E-01 7.10669700E-01 7.10669700E-01 7.08847470E-01 7.08847470E-01 7.05203010E-01 7.05203010E-01 7.05203010E-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 1.00800000E+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 2 3 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 16 15 11 13 10 9 6 2 3 2 3 2 3 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) 5.89700000E+02 3.28300000E+02 3.44300000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.32400000E+00 1.50800000E+00 1.08700000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.43000000E+01 6.37000000E+01 4.70000000E+01 5.00000000E+01 4.57000000E+01 6.32000000E+01 4.64000000E+01 6.27000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.15408629E+00 1.93661817E+00 1.92841512E+00 2.11080210E+00 2.04727209E+00 1.93085858E+00 1.92073567E+00 2.03365852E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.15000000E+00 3.80000000E-01 1.55555556E-01 1.90000000E+00 6.65000000E+00 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 1.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+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) 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 21 3 6 24 5 6 27 5 9 30 5 9 33 5 12 36 5 12 39 5 15 42 5 15 45 5 18 48 5 18 51 5 18 54 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 3 9 2 3 18 2 6 12 4 9 15 4 12 15 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 24 3 0 6 27 3 3 0 21 4 3 9 30 3 3 9 33 3 3 18 48 3 3 18 51 3 3 18 54 3 6 0 21 5 6 12 36 7 6 12 39 7 9 15 42 7 9 15 45 7 12 6 24 7 12 6 27 7 12 15 42 7 12 15 45 7 15 9 30 7 15 9 33 7 15 12 36 7 15 12 39 7 24 6 27 9 30 9 33 9 36 12 39 9 42 15 45 9 48 18 51 9 48 18 54 9 51 18 54 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 3 18 1 0 6 12 2 3 0 6 1 3 9 15 2 6 12 15 6 9 3 18 8 9 15 12 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 30 2 0 3 -9 30 3 0 3 9 33 2 0 3 -9 33 3 0 3 18 48 2 0 3 -18 48 3 0 3 18 51 2 0 3 -18 51 3 0 3 18 54 2 0 3 -18 54 3 0 6 12 36 4 0 6 12 39 4 3 0 6 24 2 3 0 -6 24 3 3 0 6 27 2 3 0 -6 27 3 3 9 15 42 4 3 9 15 45 4 6 12 15 42 10 6 12 15 45 10 21 0 3 9 6 9 3 18 48 1 9 3 18 51 1 9 3 18 54 1 9 15 12 36 10 9 15 12 39 10 21 0 6 12 1 12 15 9 30 10 12 15 9 33 10 15 12 6 24 10 15 12 6 27 10 21 0 3 18 6 18 3 9 30 1 18 3 9 33 1 21 0 6 24 1 21 0 6 27 1 24 6 12 36 11 24 6 12 39 11 27 6 12 36 11 27 6 12 39 11 30 9 15 42 11 30 9 15 45 11 33 9 15 42 11 33 9 15 45 11 36 12 15 42 11 36 12 15 45 11 39 12 15 42 11 39 12 15 45 11 21 0 -6 -3 12 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 4 3 0 6 12 1 3 9 -15 12 4 6 0 3 9 5 6 0 -3 9 6 6 0 3 18 5 6 0 -3 18 6 6 12 -15 9 7 6 12 -15 9 8 6 12 -15 9 9 15 9 3 18 1 0 9 -3 -18 12 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 17 18 19 3 4 5 6 7 8 9 10 11 12 15 16 17 18 19 4 5 6 7 8 9 10 13 14 15 16 5 6 7 8 11 12 13 14 15 16 17 18 19 6 8 9 10 11 12 13 14 15 16 7 9 10 11 12 13 14 15 16 8 11 12 17 18 19 9 10 10 13 14 13 14 12 15 16 15 16 14 15 16 15 16 16 0 18 19 19 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 c3 ha hc 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 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 1.30000000E+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 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