%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:05:25 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 14 6 8 5 17 5 18 6 0 0 57 1 5 5 6 7 10 9 6 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) 1.14217376E+01 -1.62725139E+00 2.34703224E+00 -2.26320966E+00 -9.83457531E+00 -8.05972329E+00 8.47336950E-01 8.47336950E-01 8.47336950E-01 9.05648310E-01 9.05648310E-01 9.05648310E-01 1.37942811E+00 1.37942811E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 3 4 5 5 5 6 6 6 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 8 6 7 3 5 4 3 2 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.28300000E+02 6.48000000E+02 4.11300000E+02 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.34300000E+00 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38000000E+01 4.72000000E+01 6.36000000E+01 4.64000000E+01 6.80000000E+01 6.93000000E+01 7.62000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92911325E+00 1.91427794E+00 2.00957296E+00 1.92073567E+00 2.14867576E+00 1.95407147E+00 2.13680752E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 3.83333333E-01 0.00000000E+00 2.70000000E+00 1.40000000E+00 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+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 3.14159400E+00 3.14159400E+00 0.00000000E+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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 5.74393458E+05 6.47841731E+05 3.79876399E+05 5.57281136E+05 6.28541240E+05 3.70622491E+05 3.61397723E+05 8.61541883E+04 9.71708117E+04 5.44261042E+04 5.33379252E+04 7.51607703E+03 6.01816484E+04 6.78771368E+04 3.69471530E+04 3.63097246E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.55666448E+02 6.26720080E+02 5.64885984E+02 5.19163331E+02 5.85549272E+02 5.29252520E+02 4.95732238E+02 1.12529845E+02 1.26919150E+02 1.11805549E+02 1.04986921E+02 2.17257828E+01 9.40505980E+01 1.06076943E+02 9.21192136E+01 8.66220817E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 18 5 3 21 5 3 24 5 6 27 7 6 30 7 6 33 7 9 36 5 9 39 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 0 12 2 0 15 3 3 9 4 6 15 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 36 2 0 9 39 2 3 9 36 4 3 9 39 4 9 3 18 4 9 3 21 4 9 3 24 4 15 6 27 8 15 6 30 8 15 6 33 8 18 3 21 9 18 3 24 9 21 3 24 9 27 6 30 10 27 6 33 10 30 6 33 10 36 9 39 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 1 0 15 6 3 9 0 12 5 9 0 15 6 12 0 15 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 3 18 1 0 9 3 21 1 0 9 3 24 1 0 15 6 27 2 0 15 6 30 2 0 15 6 33 2 12 0 9 36 6 12 0 -9 36 7 12 0 9 39 6 12 0 -9 39 7 15 0 9 36 3 15 0 9 39 3 18 3 9 36 8 18 3 9 39 8 21 3 9 36 8 21 3 9 39 8 24 3 9 36 8 24 3 9 39 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 0 9 3 3 15 0 9 3 3 9 0 15 6 4 12 0 15 6 5 12 0 -15 6 4 12 0 -15 -9 9 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 4 5 6 7 8 9 13 14 4 5 6 10 11 12 5 6 7 8 9 13 14 6 13 14 10 11 12 13 14 8 9 13 14 9 13 14 13 14 11 12 12 0 14 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c c3 c3 c3 o os hc hc hc h1 h1 h1 hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+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 %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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01