%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:05:58 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 16 5 11 4 24 3 31 4 0 0 76 1 4 3 4 5 9 7 5 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) -1.63818477E+00 -1.39400595E+00 -1.43227278E+00 2.94472368E+00 -1.67025602E+01 5.88580290E-01 5.88580290E-01 5.88580290E-01 7.03380780E-01 7.03380780E-01 7.81736670E-01 7.81736670E-01 4.10001750E-01 4.10001750E-01 6.33407148E+00 6.33407148E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 3 3 3 3 3 3 3 4 4 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 13 9 6 4 3 2 3 2 3 2 3 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) 3.03100000E+02 3.37300000E+02 3.20600000E+02 3.35900000E+02 3.94100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.47000000E+00 1.09300000E+00 1.01800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.62000000E+01 4.64000000E+01 4.71000000E+01 4.94000000E+01 3.94000000E+01 3.92000000E+01 4.13000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.92649525E+00 1.92108473E+00 1.91846674E+00 1.91846674E+00 1.89106506E+00 1.91200902E+00 1.86977203E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 3.00000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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) 1.04308023E+06 9.95480466E+05 9.44293233E+05 9.71708117E+04 8.96776989E+04 7.51607703E+03 6.78771368E+04 6.20665997E+04 4.98586848E+03 3.25969625E+03 2.56678134E+03 2.12601181E+03 1.07193646E+02 5.94667300E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 1.26919150E+02 1.36131731E+02 2.17257828E+01 1.06076943E+02 1.13252061E+02 1.76949863E+01 1.43076527E+01 2.06278363E+01 2.09604198E+01 2.59456373E+00 1.93248820E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 2 0 18 2 0 21 2 3 24 2 3 27 2 6 30 2 6 33 2 9 36 4 9 39 4 12 42 5 12 45 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 2 0 3 27 2 3 0 15 2 3 0 18 2 3 0 21 2 3 6 30 2 3 6 33 2 6 3 24 2 6 3 27 2 6 9 36 4 6 9 39 4 9 6 30 2 9 6 33 2 9 12 42 5 9 12 45 5 12 9 36 6 12 9 39 6 15 0 18 7 15 0 21 7 18 0 21 7 24 3 27 7 30 6 33 7 36 9 39 8 42 12 45 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 30 4 0 3 6 33 4 3 6 9 36 5 3 6 9 39 5 15 0 3 6 4 18 0 3 6 4 21 0 3 6 4 6 9 12 42 6 6 9 12 45 6 9 6 3 24 4 9 6 3 27 4 12 9 6 30 5 12 9 6 33 5 15 0 3 24 7 15 0 3 27 7 18 0 3 24 7 18 0 3 27 7 21 0 3 24 7 21 0 3 27 7 24 3 6 30 7 24 3 6 33 7 27 3 6 30 7 27 3 6 33 7 30 6 9 36 5 30 6 9 39 5 33 6 9 36 5 33 6 9 39 5 36 9 12 42 6 36 9 12 45 6 39 9 12 42 6 39 9 12 45 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 6 9 12 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 8 9 10 11 12 3 4 5 6 7 8 9 10 11 12 13 14 4 5 6 7 8 9 10 11 12 13 14 15 16 5 9 10 11 12 13 14 15 16 11 12 13 14 15 16 7 8 9 10 8 9 10 9 10 10 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 c3 c3 n3 hc hc hc hc hc hc hc h1 h1 hn hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+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 7.90000000E-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