%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:03:38 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 18 6 8 10 16 12 24 17 0 0 79 1 10 12 17 7 9 6 7 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -1.75480749E+00 -2.69325594E+00 -2.69325594E+00 -1.29560553E+00 -1.29560553E+00 -2.45454381E+00 1.17497390E+01 2.39987691E+00 -9.90928674E+00 -8.03603430E+00 2.47823280E+00 2.53654416E+00 2.53654416E+00 2.84085657E+00 2.84085657E+00 9.18403920E-01 9.18403920E-01 9.18403920E-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 1.60000000E+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 1 1 1 1 1 1 2 3 4 5 5 5 5 5 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 9 8 8 8 5 1 3 2 1 1 1 1 2 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) 4.78400000E+02 3.44300000E+02 3.49700000E+02 6.48000000E+02 4.11300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.21400000E+00 1.34300000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.46000000E+01 6.87000000E+01 6.88000000E+01 6.36000000E+01 7.62000000E+01 5.08000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.15443535E+00 2.01655428E+00 2.00957296E+00 2.13680752E+00 1.89926811E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 2.70000000E+00 3.83333333E-01 1.40000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+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 %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 6.01816484E+04 6.78771368E+04 3.69471530E+04 3.63097246E+04 4.33325458E+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 9.40505980E+01 1.06076943E+02 9.21192136E+01 8.66220817E+01 1.63092814E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 3 33 2 6 36 2 9 39 2 12 42 2 21 45 7 21 48 7 21 51 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 18 3 18 24 4 18 27 5 21 27 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 33 2 0 6 36 2 3 0 30 2 3 9 39 2 6 0 30 2 6 12 42 2 9 3 33 2 12 6 36 2 15 9 39 2 15 12 42 2 27 21 45 8 27 21 48 8 27 21 51 8 45 21 48 9 45 21 51 9 48 21 51 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 18 3 12 15 18 3 15 18 24 4 15 18 27 5 18 27 21 6 24 18 27 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 39 1 0 6 12 42 1 3 0 6 36 1 6 0 3 33 1 30 0 3 9 1 9 15 12 42 1 30 0 6 12 1 12 15 9 39 1 15 9 3 33 1 15 12 6 36 1 18 15 9 39 1 18 15 12 42 1 18 27 21 45 3 18 27 21 48 3 18 27 21 51 3 30 0 3 33 1 30 0 6 36 1 33 3 9 39 1 36 6 12 42 1 30 0 -6 -3 5 0 9 -3 -33 5 0 12 -6 -36 5 3 15 -9 -39 5 6 15 -12 -42 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 18 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 18 1 9 15 18 24 1 9 15 18 27 1 12 15 18 24 1 12 15 18 27 1 15 18 27 21 2 21 27 18 24 4 21 27 -18 24 2 18 9 -15 -12 5 15 27 -18 -24 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 11 12 13 14 15 3 4 5 6 7 11 12 13 14 4 5 6 7 11 12 13 15 5 6 7 9 10 11 12 14 15 6 7 9 10 11 13 14 15 7 8 9 10 12 13 14 15 8 9 10 14 15 16 17 18 9 10 16 17 18 10 16 17 18 12 13 14 15 0 0 17 18 18 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 o os ha ha ha ha ha 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.50000000E+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 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