%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:58:00 %FLAG TITLE %FORMAT(20a4) but_1_yne %FLAG POINTERS %FORMAT(10I8) 10 4 6 3 12 2 12 1 0 0 38 1 3 2 1 5 6 3 4 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -2.96112375E+00 -2.38894353E+00 -1.57440672E+00 -1.80400770E-01 2.96841267E+00 6.96091860E-01 6.96091860E-01 6.96091860E-01 1.02409326E+00 1.02409326E+00 %FLAG MASS %FORMAT(5E16.8) 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 3 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 8 6 6 1 4 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) 9.86200000E+02 3.75900000E+02 3.68300000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.18100000E+00 1.06600000E+00 1.47000000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.64000000E+01 4.48000000E+01 6.42000000E+01 4.83000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 3.10651287E+00 3.11331965E+00 1.94761375E+00 1.91549968E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.55555556E-01 1.50000000E-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) 2.00225638E+06 1.44516921E+06 1.04308023E+06 1.19144136E+05 8.59947003E+04 5.71629601E+03 1.34628441E+05 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.29687909E+03 9.36048820E+02 6.75612247E+02 1.63547523E+02 1.18043746E+02 1.85196588E+01 1.75844238E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 2 6 15 5 6 18 5 6 21 5 9 24 5 9 27 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 9 3 6 9 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 12 2 3 9 24 4 3 9 27 4 6 9 24 5 6 9 27 5 9 6 15 5 9 6 18 5 9 6 21 5 15 6 18 6 15 6 21 6 18 6 21 6 24 9 27 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 3 9 6 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 24 1 0 3 9 27 1 3 9 6 15 2 3 9 6 18 2 3 9 6 21 2 12 0 3 9 1 15 6 9 24 3 15 6 9 27 3 18 6 9 24 3 18 6 9 27 3 21 6 9 24 3 21 6 9 27 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 6 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 9 10 3 4 5 6 7 8 9 10 4 6 7 8 9 10 5 6 7 8 9 10 0 7 8 9 10 8 9 10 9 10 10 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c1 c1 c3 c3 ha hc hc hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01