%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:58:40 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 22 5 14 8 34 9 59 23 0 0 132 1 8 9 23 5 7 8 5 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.33387236E+00 -1.33387236E+00 -1.25551647E+00 -1.25551647E+00 -1.77485202E+00 -1.77485202E+00 2.67685587E+00 -1.10427138E+01 6.77869560E-01 6.77869560E-01 6.77869560E-01 6.77869560E-01 7.05203010E-01 7.05203010E-01 7.05203010E-01 7.05203010E-01 8.43692490E-01 8.43692490E-01 8.43692490E-01 8.43692490E-01 9.54848520E-01 7.22696418E+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 1.60000000E+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 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 16 15 14 13 13 12 11 6 5 4 3 2 3 2 3 2 2 1 2 1 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) 3.03100000E+02 3.37300000E+02 3.14100000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.77000000E+01 4.64000000E+01 4.71000000E+01 5.10000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90991462E+00 1.92108473E+00 1.88774893E+00 1.91776860E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 2.50000000E-01 1.50000000E-01 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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) 1.04308023E+06 7.91544157E+05 5.81803229E+05 9.71708117E+04 6.82786631E+04 7.51607703E+03 6.78771368E+04 4.66922514E+04 4.98586848E+03 3.25969625E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.93079947E+02 6.99746810E+02 1.26919150E+02 1.25287818E+02 2.17257828E+01 1.06076943E+02 1.03606917E+02 1.76949863E+01 1.43076527E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 3 30 2 3 33 2 6 36 2 6 39 2 9 42 2 9 45 2 12 48 2 12 51 2 15 54 2 15 57 2 18 60 4 21 63 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 18 1 15 18 1 18 21 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 3 33 2 0 6 36 2 0 6 39 2 3 0 24 2 3 0 27 2 3 9 42 2 3 9 45 2 6 0 24 2 6 0 27 2 6 12 48 2 6 12 51 2 9 3 30 2 9 3 33 2 9 15 54 2 9 15 57 2 12 6 36 2 12 6 39 2 12 18 60 4 15 9 42 2 15 9 45 2 15 18 60 4 18 12 48 2 18 12 51 2 18 15 54 2 18 15 57 2 18 21 63 5 21 18 60 6 24 0 27 7 30 3 33 7 36 6 39 7 42 9 45 7 48 12 51 7 54 15 57 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 18 1 9 15 18 1 12 18 15 1 12 18 21 3 15 18 21 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 42 4 0 3 9 45 4 0 6 12 48 4 0 6 12 51 4 3 0 6 36 4 3 0 6 39 4 3 9 15 54 4 3 9 15 57 4 6 0 3 30 4 6 0 3 33 4 6 12 18 60 5 24 0 3 9 4 27 0 3 9 4 9 15 18 60 5 24 0 6 12 4 27 0 6 12 4 12 18 15 54 4 12 18 15 57 4 12 18 21 63 6 12 18 -21 63 4 15 9 3 30 4 15 9 3 33 4 15 18 12 48 4 15 18 12 51 4 15 18 21 63 6 15 18 -21 63 4 18 12 6 36 4 18 12 6 39 4 18 15 9 42 4 18 15 9 45 4 21 18 12 48 6 21 18 12 51 6 21 18 15 54 6 21 18 15 57 6 24 0 3 30 7 24 0 3 33 7 24 0 6 36 7 24 0 6 39 7 27 0 3 30 7 27 0 3 33 7 27 0 6 36 7 27 0 6 39 7 30 3 9 42 7 30 3 9 45 7 33 3 9 42 7 33 3 9 45 7 36 6 12 48 7 36 6 12 51 7 39 6 12 48 7 39 6 12 51 7 42 9 15 54 7 42 9 15 57 7 45 9 15 54 7 45 9 15 57 7 48 12 18 60 5 51 12 18 60 5 54 15 18 60 5 57 15 18 60 5 60 18 21 63 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 3 -9 15 2 0 3 -9 15 3 0 6 12 18 1 0 6 -12 18 2 0 6 -12 18 3 3 0 6 12 1 3 0 -6 12 2 3 0 -6 12 3 3 9 15 18 1 3 9 -15 18 2 3 9 -15 18 3 6 0 3 9 1 6 0 -3 9 2 6 0 -3 9 3 6 12 18 15 1 6 12 -18 15 2 6 12 -18 15 3 6 12 18 21 5 9 15 18 12 1 9 15 -18 12 2 9 15 -18 12 3 9 15 18 21 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 18 3 4 5 6 7 9 10 11 12 13 14 15 16 19 20 4 5 6 7 8 9 10 11 12 13 14 17 18 21 5 6 7 8 9 10 11 12 15 16 19 20 21 6 7 8 9 10 13 14 17 18 19 20 21 22 7 8 11 12 15 16 17 18 19 20 21 22 8 13 14 15 16 17 18 19 20 21 22 17 18 19 20 21 22 10 11 12 13 14 11 12 13 14 12 15 16 15 16 14 17 18 17 18 16 19 20 19 20 18 21 21 20 21 21 22 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 c3 c3 c3 c3 c3 oh hc hc hc hc hc hc hc hc hc hc hc hc h1 ho %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 %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 %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 %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 1.50000000E+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 8.00000000E-01 %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 8.50000000E-01 8.50000000E-01 8.50000000E-01