%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:54:06 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 7 9 11 18 15 32 23 0 0 95 1 11 15 23 10 15 7 9 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -2.91921246E+00 -2.05000875E+00 -1.47418407E+00 -2.68961148E+00 -2.00445300E+00 -1.66369599E+00 -2.47823280E+00 -8.12714580E-01 -3.42579240E-01 -3.52054836E+00 2.33609886E+00 2.33063217E+00 2.42174367E+00 2.37618792E+00 2.98481274E+00 7.01558550E-01 7.01558550E-01 7.01558550E-01 5.40291195E+00 %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 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 6 6 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 9 10 12 9 7 5 3 2 1 1 1 1 2 1 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 5.04000000E+02 4.38800000E+02 3.50100000E+02 4.11700000E+02 3.37300000E+02 4.70300000E+02 3.37300000E+02 4.06600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.37100000E+00 1.37100000E+00 1.08300000E+00 1.43400000E+00 1.49900000E+00 1.35000000E+00 1.09200000E+00 1.01100000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.60000000E+01 7.02000000E+01 6.82000000E+01 6.48000000E+01 6.85000000E+01 4.72000000E+01 6.41000000E+01 7.29000000E+01 4.72000000E+01 4.72000000E+01 4.82000000E+01 5.02000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09614133E+00 2.06542352E+00 1.98112408E+00 2.08479669E+00 1.97484090E+00 2.17572838E+00 2.05617327E+00 1.90974009E+00 2.25339556E+00 1.93487284E+00 2.14274164E+00 2.08846188E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 2.55000000E+00 3.00000000E-01 0.00000000E+00 4.00000000E+00 1.70000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+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 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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05 9.44293233E+05 7.62451550E+04 8.59947003E+04 7.91627154E+04 5.71629601E+03 6.37148278E+04 7.18621074E+04 6.58473870E+04 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04 8.96776989E+04 6.55825601E+03 5.34045360E+03 7.51607703E+03 2.27577561E+03 2.56678134E+03 2.12601181E+03 8.90987508E+01 6.63368273E+01 1.07193646E+02 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.53361429E+02 7.36907417E+02 8.01323529E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.85196588E+01 9.56748258E+01 1.07908863E+02 1.15327881E+02 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 1.36131731E+02 2.00642027E+01 1.81057616E+01 2.17257828E+01 1.82891803E+01 2.06278363E+01 2.09604198E+01 2.33864085E+00 2.01792524E+00 2.59456373E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 3 33 2 6 36 2 9 39 2 12 42 5 24 45 9 24 48 9 24 51 9 27 54 10 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 15 1 9 21 1 12 18 3 12 27 4 15 18 6 15 21 1 18 24 7 21 27 8 %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 9 3 33 2 12 27 54 8 15 6 36 2 18 12 42 11 18 24 45 12 18 24 48 12 18 24 51 12 21 9 39 2 21 27 54 13 27 12 42 14 45 24 48 15 45 24 51 15 48 24 51 15 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 15 1 3 0 6 1 3 9 21 1 6 15 18 3 6 15 21 1 9 21 15 1 9 21 27 4 12 18 15 5 12 18 24 6 12 27 21 7 15 18 24 9 15 21 27 4 18 12 27 10 18 15 21 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 39 1 3 0 6 36 1 6 0 3 33 1 30 0 3 9 1 9 21 27 54 3 12 18 24 45 4 12 18 24 48 4 12 18 24 51 4 30 0 6 15 1 15 18 12 42 5 15 18 24 45 4 15 18 24 48 4 15 18 24 51 4 15 21 9 39 1 15 21 27 54 3 18 12 27 54 6 18 15 6 36 1 21 9 3 33 1 21 15 6 36 1 21 27 12 42 6 24 18 12 42 5 27 21 9 39 1 30 0 3 33 1 30 0 6 36 1 33 3 9 39 1 42 12 27 54 6 30 0 -6 -3 7 0 9 -3 -33 7 0 15 -6 -36 7 3 21 -9 -39 7 18 42 -12 -27 7 12 21 -27 -54 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 21 1 0 6 15 18 1 0 6 -15 21 1 3 0 6 15 1 3 9 -21 15 1 3 9 21 27 1 6 0 3 9 1 6 15 18 12 2 6 15 18 24 2 6 15 -21 9 1 6 15 21 27 1 9 21 15 18 1 9 21 27 12 3 12 18 -15 21 2 12 27 -21 15 3 15 18 -12 27 5 18 12 -27 21 6 18 15 -21 27 1 21 15 18 24 2 24 18 12 27 5 6 21 -15 -18 7 24 15 -18 -12 7 9 15 -21 -27 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 8 11 12 13 14 3 4 6 8 10 11 12 13 14 4 5 6 7 8 9 10 11 12 13 5 6 7 8 10 11 12 14 19 6 7 8 9 10 15 16 17 18 19 7 8 9 10 11 13 14 15 16 17 18 19 8 9 10 13 15 16 17 18 19 9 10 12 13 14 15 19 10 15 16 17 18 14 15 19 12 13 14 0 0 19 17 18 18 0 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 cc ca cd ca c3 na ha ha ha ha h4 hc hc hc hn %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 1.70000000E+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 %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 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