%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:57:08 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 11 5 7 4 17 4 26 4 0 0 50 1 4 4 4 5 9 2 5 0 0 0 0 0 0 0 0 0 11 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 N1 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -1.79307432E+00 2.11560903E+00 2.11560903E+00 -1.41350381E+01 1.03502664E+00 1.03502664E+00 8.71025940E-01 8.71025940E-01 8.71025940E-01 8.71025940E-01 6.14091510E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 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 2 3 3 4 4 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 7 5 4 2 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.86800000E+02 3.34500000E+02 3.07200000E+02 3.30400000E+02 3.94100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.55400000E+00 1.09400000E+00 1.48400000E+00 1.09700000E+00 1.01800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.35000000E+01 4.49000000E+01 7.02000000E+01 4.48000000E+01 7.05000000E+01 4.57000000E+01 4.82000000E+01 3.92000000E+01 3.90000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.52856001E+00 2.00433697E+00 1.52908361E+00 2.00957296E+00 1.56329208E+00 2.00363884E+00 1.97850609E+00 1.90310783E+00 1.91497608E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.00000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 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 8.82619071E+05 9.44293233E+05 8.61541883E+04 8.96776989E+04 7.51607703E+03 6.01816484E+04 6.20665997E+04 4.98586848E+03 3.25969625E+03 2.27577561E+03 2.12601181E+03 1.07193646E+02 5.94667300E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 1.12529845E+02 1.36131731E+02 2.17257828E+01 9.40505980E+01 1.13252061E+02 1.76949863E+01 1.43076527E+01 1.82891803E+01 2.09604198E+01 2.59456373E+00 1.93248820E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 2 0 15 2 3 18 4 3 21 4 6 24 4 6 27 4 9 30 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 3 6 9 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 18 2 0 3 21 2 0 6 24 2 0 6 27 2 3 0 12 4 3 0 15 4 3 9 30 6 6 0 12 4 6 0 15 4 6 9 30 6 9 3 18 7 9 3 21 7 9 6 24 7 9 6 27 7 12 0 15 8 18 3 21 9 24 6 27 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 9 1 3 0 6 3 3 9 6 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 30 1 0 6 -9 30 1 3 0 6 24 2 3 0 6 27 2 3 9 -6 24 1 3 9 -6 27 1 6 0 3 18 2 6 0 3 21 2 6 9 -3 18 1 6 9 -3 21 1 12 0 3 9 2 15 0 3 9 2 12 0 -6 9 2 15 0 -6 9 2 12 0 3 18 2 12 0 3 21 2 12 0 6 24 2 12 0 6 27 2 15 0 3 18 2 15 0 3 21 2 15 0 6 24 2 15 0 6 27 2 18 3 9 30 1 21 3 9 30 1 24 6 9 30 1 27 6 9 30 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 -9 6 1 0 6 -9 3 1 3 0 -6 9 2 6 0 -3 9 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 11 5 6 7 8 9 10 11 6 7 8 9 10 7 8 9 10 8 11 11 10 11 11 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) cy cy cy n3 hc hc h1 h1 h1 h1 hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+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 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01