%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:53:17 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 4 12 6 24 9 36 7 0 0 94 1 6 9 7 4 7 6 4 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) 1.03028884E+01 -3.57521526E+00 -1.48147299E+00 -1.48147299E+00 -1.48147299E+00 -2.73334500E+00 -9.64141893E+00 1.13889375E+00 1.13889375E+00 1.13889375E+00 7.41647610E-01 7.41647610E-01 7.41647610E-01 7.41647610E-01 7.41647610E-01 7.41647610E-01 7.41647610E-01 7.41647610E-01 7.41647610E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 18 8 13 12 11 13 3 2 1 1 2 1 1 2 1 1 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) 3.28300000E+02 6.48000000E+02 3.37300000E+02 3.03100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.09200000E+00 1.53500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.72000000E+01 6.38000000E+01 6.28000000E+01 6.80000000E+01 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91427794E+00 1.92911325E+00 2.02545547E+00 2.14867576E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 0.00000000E+00 1.60000000E-01 8.00000000E-01 8.00000000E-02 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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) 8.19971662E+05 9.24822270E+05 1.04308023E+06 5.74393458E+05 6.47841731E+05 3.79876399E+05 8.61541883E+04 9.71708117E+04 5.44261042E+04 7.51607703E+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 1.12529845E+02 1.26919150E+02 1.11805549E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 21 3 3 24 3 3 27 3 6 30 3 6 33 3 6 36 3 9 39 3 9 42 3 9 45 3 12 48 3 12 51 3 12 54 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 15 1 0 18 2 6 15 4 9 15 4 12 15 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 1 0 3 24 1 0 3 27 1 15 6 30 6 15 6 33 6 15 6 36 6 15 9 39 6 15 9 42 6 15 9 45 6 15 12 48 6 15 12 51 6 15 12 54 6 21 3 24 7 21 3 27 7 24 3 27 7 30 6 33 7 30 6 36 7 33 6 36 7 39 9 42 7 39 9 45 7 42 9 45 7 48 12 51 7 48 12 54 7 51 12 54 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 6 2 0 15 9 2 0 15 12 2 3 0 15 3 3 0 18 4 6 15 9 5 6 15 12 5 9 15 12 5 15 0 18 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 6 30 1 0 15 6 33 1 0 15 6 36 1 0 15 9 39 1 0 15 9 42 1 0 15 9 45 1 0 15 12 48 1 0 15 12 51 1 0 15 12 54 1 6 15 9 39 3 6 15 9 42 3 6 15 9 45 3 6 15 12 48 3 6 15 12 51 3 6 15 12 54 3 9 15 6 30 3 9 15 6 33 3 9 15 6 36 3 9 15 12 48 3 9 15 12 51 3 9 15 12 54 3 12 15 6 30 3 12 15 6 33 3 12 15 6 36 3 12 15 9 39 3 12 15 9 42 3 12 15 9 45 3 15 0 3 21 2 15 0 3 24 2 15 0 3 27 2 18 0 3 21 4 18 0 -3 21 5 18 0 3 24 4 18 0 -3 24 5 18 0 3 27 4 18 0 -3 27 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 3 0 15 6 2 3 0 15 9 2 3 0 15 12 2 18 0 15 6 2 18 0 15 9 2 18 0 15 12 2 18 0 -15 -3 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 3 4 5 6 7 8 9 10 4 5 6 7 11 12 13 14 15 16 17 18 19 5 6 7 11 12 13 14 15 16 17 18 19 6 7 11 12 13 14 15 16 17 18 19 7 8 9 10 11 12 13 14 15 16 17 18 19 8 9 10 9 10 10 0 12 13 13 0 15 16 16 0 18 19 19 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 c3 c3 o hc hc hc hc hc hc hc hc hc hc hc hc %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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+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 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 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