%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:09:53 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 22 4 15 6 33 6 39 12 0 0 108 1 6 6 12 4 7 3 4 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 %FLAG CHARGE %FORMAT(5E16.8) -1.82587446E+00 -1.82587446E+00 -1.82587446E+00 3.09232431E+00 3.09232431E+00 3.09232431E+00 -1.33423681E+01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 6.65113950E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+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 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 9 9 12 11 10 15 4 3 2 4 3 2 4 3 2 1 1 1 1 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) 3.03100000E+02 3.37300000E+02 3.20600000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.47000000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.62000000E+01 4.64000000E+01 4.64000000E+01 6.40000000E+01 4.94000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92649525E+00 1.92108473E+00 1.92073567E+00 1.93557097E+00 1.91846674E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.80000000E-01 3.00000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+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) 1.04308023E+06 9.95480466E+05 9.44293233E+05 9.71708117E+04 8.96776989E+04 7.51607703E+03 6.78771368E+04 6.20665997E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 1.26919150E+02 1.36131731E+02 2.17257828E+01 1.06076943E+02 1.13252061E+02 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 2 3 33 2 3 36 2 6 39 2 6 42 2 6 45 2 9 48 4 9 51 4 12 54 4 12 57 4 15 60 4 15 63 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 3 12 1 6 15 1 9 18 3 12 18 3 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 48 2 0 9 51 2 3 12 54 2 3 12 57 2 6 15 60 2 6 15 63 2 9 0 21 3 9 0 24 3 9 0 27 3 12 3 30 3 12 3 33 3 12 3 36 3 15 6 39 3 15 6 42 3 15 6 45 3 18 9 48 5 18 9 51 5 18 12 54 5 18 12 57 5 18 15 60 5 18 15 63 5 21 0 24 6 21 0 27 6 24 0 27 6 30 3 33 6 30 3 36 6 33 3 36 6 39 6 42 6 39 6 45 6 42 6 45 6 48 9 51 7 54 12 57 7 60 15 63 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 18 1 3 12 18 1 6 15 18 1 9 18 12 4 9 18 15 4 12 18 15 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 9 18 12 54 2 9 18 12 57 2 9 18 15 60 2 9 18 15 63 2 12 18 9 48 2 12 18 9 51 2 12 18 15 60 2 12 18 15 63 2 15 18 9 48 2 15 18 9 51 2 15 18 12 54 2 15 18 12 57 2 21 0 9 18 3 24 0 9 18 3 27 0 9 18 3 18 12 3 30 3 18 12 3 33 3 18 12 3 36 3 18 15 6 39 3 18 15 6 42 3 18 15 6 45 3 21 0 9 48 3 21 0 9 51 3 24 0 9 48 3 24 0 9 51 3 27 0 9 48 3 27 0 9 51 3 30 3 12 54 3 30 3 12 57 3 33 3 12 54 3 33 3 12 57 3 36 3 12 54 3 36 3 12 57 3 39 6 15 60 3 39 6 15 63 3 42 6 15 60 3 42 6 15 63 3 45 6 15 60 3 45 6 15 63 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 18 12 1 0 9 -18 12 2 0 9 18 15 1 0 9 -18 15 2 3 12 18 9 1 3 12 -18 9 2 3 12 18 15 1 3 12 -18 15 2 6 15 18 9 1 6 15 -18 9 2 6 15 18 12 1 6 15 -18 12 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 4 5 6 7 8 9 10 17 18 4 5 6 7 11 12 13 19 20 4 5 6 7 14 15 16 21 22 5 6 7 8 9 10 17 18 19 20 21 22 6 7 11 12 13 17 18 19 20 21 22 7 14 15 16 17 18 19 20 21 22 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 10 17 18 10 17 18 17 18 12 13 19 20 13 19 20 19 20 15 16 21 22 16 21 22 21 22 18 0 20 0 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 n3 hc hc hc hc hc hc hc hc hc h1 h1 h1 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 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 1.55000000E+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 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 7.90000000E-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