%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:08:25 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 16 5 8 8 16 9 24 11 0 0 70 1 8 9 11 5 6 4 5 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 S1 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -2.28325419E+00 -2.30329872E+00 -2.30329872E+00 -2.03907537E+00 -2.03907537E+00 -2.64223350E-01 -1.01680434E+00 -3.63534885E+00 2.41263252E+00 2.42538813E+00 2.42538813E+00 2.51467740E+00 2.51467740E+00 1.19720511E+00 1.19720511E+00 1.19720511E+00 %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 3.20600000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 4 4 4 4 4 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 8 7 9 4 5 2 1 1 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %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 2.56600000E+02 2.25800000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.77000000E+00 1.82100000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.20000000E+01 6.13000000E+01 4.24000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09317427E+00 1.75615105E+00 1.90834382E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 4.00000000E-01 3.33333333E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 1.86068943E+06 2.09861767E+06 4.19430400E+06 7.62451550E+04 8.59947003E+04 1.79647996E+05 5.71629601E+03 6.01816484E+04 6.78771368E+04 1.42791446E+05 4.33325458E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04466382E+03 1.17824605E+03 2.04800000E+03 1.04660679E+02 1.18043746E+02 2.09772716E+02 1.85196588E+01 9.40505980E+01 1.06076943E+02 1.89165096E+02 1.63092814E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 3 27 2 6 30 2 9 33 2 12 36 2 18 39 5 18 42 5 18 45 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 21 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 27 2 0 6 30 2 3 0 24 2 3 9 33 2 6 0 24 2 6 12 36 2 9 3 27 2 12 6 30 2 15 9 33 2 15 12 36 2 21 18 39 5 21 18 42 5 21 18 45 5 39 18 42 6 39 18 45 6 42 18 45 6 %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 18 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 33 1 0 6 12 36 1 3 0 6 30 1 6 0 3 27 1 24 0 3 9 1 9 15 12 36 1 24 0 6 12 1 12 15 9 33 1 15 9 3 27 1 15 12 6 30 1 15 21 18 39 3 15 21 18 42 3 15 21 18 45 3 21 15 9 33 1 21 15 12 36 1 24 0 3 27 1 24 0 6 30 1 27 3 9 33 1 30 6 12 36 1 24 0 -6 -3 4 0 9 -3 -27 4 0 12 -6 -30 4 3 15 -9 -33 4 6 15 -12 -36 4 %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 18 2 12 15 21 18 2 9 12 -15 -21 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 9 10 11 12 13 3 4 5 6 8 9 10 11 12 4 5 6 8 9 10 11 13 5 6 7 8 9 10 12 13 6 7 8 9 11 12 13 7 8 10 11 12 13 14 15 16 8 14 15 16 12 13 14 15 16 10 11 12 13 0 0 15 16 16 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 ss ha ha ha ha ha h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.80000000E+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 9.60000000E-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