%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:55:21 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 21 7 10 11 20 14 30 19 0 0 95 1 11 14 19 9 12 8 8 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -8.72848170E-01 -8.72848170E-01 -3.60437094E+00 -3.60437094E+00 -3.89410551E+00 2.81352312E+00 1.05142671E+01 -3.52601505E+00 2.10285342E+00 -9.85279761E+00 -5.91495858E+00 2.67867810E+00 2.67867810E+00 2.69325594E+00 2.69325594E+00 1.14071598E+00 1.14071598E+00 1.14071598E+00 8.49159180E-01 8.49159180E-01 8.49159180E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 9 8 11 9 7 4 4 3 5 1 1 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %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 3.49700000E+02 3.72400000E+02 3.28300000E+02 6.48000000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.37300000E+00 1.50800000E+00 1.21400000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.46000000E+01 6.98000000E+01 6.23000000E+01 6.87000000E+01 6.24000000E+01 4.72000000E+01 6.80000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.08043336E+00 2.08619295E+00 2.15443535E+00 2.05250808E+00 1.91427794E+00 2.14867576E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 0.00000000E+00 3.83333333E-01 8.00000000E-01 8.00000000E-02 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 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 7.62451550E+04 8.59947003E+04 4.77908183E+04 4.68711055E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 5.44261042E+04 5.33379252E+04 6.55825601E+03 7.51607703E+03 6.01816484E+04 6.78771368E+04 3.69471530E+04 3.63097246E+04 4.33325458E+03 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 1.04660679E+02 1.18043746E+02 1.03580945E+02 9.73010751E+01 1.85196588E+01 1.12529845E+02 1.26919150E+02 1.11805549E+02 1.04986921E+02 2.00642027E+01 2.17257828E+01 9.40505980E+01 1.06076943E+02 9.21192136E+01 8.66220817E+01 1.63092814E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 3 36 2 6 39 2 9 42 2 21 45 7 21 48 7 21 51 7 24 54 9 24 57 9 24 60 9 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 15 1 9 15 1 12 18 3 15 30 4 18 21 5 18 27 6 24 30 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 39 2 3 9 42 2 6 0 33 2 9 3 36 2 12 0 33 2 12 3 36 2 15 6 39 2 15 9 42 2 18 21 45 8 18 21 48 8 18 21 51 8 30 24 54 10 30 24 57 10 30 24 60 10 45 21 48 11 45 21 51 11 48 21 51 11 54 24 57 12 54 24 60 12 57 24 60 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 12 3 1 0 12 18 3 3 9 15 1 3 12 18 3 6 0 12 1 6 15 9 1 6 15 30 4 9 3 12 1 9 15 30 4 12 18 21 5 12 18 27 6 15 30 24 7 21 18 27 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 36 1 33 0 12 3 1 6 15 9 42 1 9 15 6 39 1 12 0 6 39 1 12 3 9 42 1 12 18 21 45 3 12 18 21 48 3 12 18 21 51 3 33 0 6 15 1 15 9 3 36 1 15 30 24 54 4 15 30 24 57 4 15 30 24 60 4 33 0 12 18 1 18 12 3 36 1 27 18 21 45 5 27 18 -21 45 6 27 18 21 48 5 27 18 -21 48 6 27 18 21 51 5 27 18 -21 51 6 30 15 6 39 1 30 15 9 42 1 33 0 6 39 1 36 3 9 42 1 33 0 -12 -6 7 9 12 -3 -36 7 0 15 -6 -39 7 3 15 -9 -42 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 30 1 0 12 -3 9 1 0 12 18 21 1 0 12 18 27 1 3 9 15 6 1 3 9 15 30 1 6 0 -12 3 1 3 12 18 21 1 3 12 18 27 1 6 0 12 18 1 6 15 30 24 2 9 3 12 18 1 9 15 30 24 2 12 0 6 15 1 12 3 -9 15 1 18 0 -12 -3 7 6 9 -15 -30 7 12 21 -18 -27 8 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 10 11 12 13 14 3 4 5 6 7 8 10 11 12 13 15 4 5 6 7 9 11 12 14 15 5 6 7 9 11 13 14 15 6 7 8 10 12 13 14 15 16 17 18 9 11 12 13 14 15 19 20 21 8 10 12 13 16 17 18 10 16 17 18 11 19 20 21 16 17 18 14 15 19 20 21 14 15 0 0 17 18 18 0 20 21 21 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 c c3 c3 o os ha ha ha ha hc hc hc 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 %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 %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 %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 1.70000000E+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 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 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