%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:07:46 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 6 9 8 17 10 29 12 0 0 79 1 8 10 12 6 8 4 6 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -1.70014059E+00 -1.70014059E+00 -3.41850348E+00 -3.41850348E+00 -2.03178645E+00 2.44907712E+00 -9.43915140E-01 -1.49623305E+01 2.35067670E+00 2.35067670E+00 2.37436569E+00 2.37436569E+00 7.14314160E-01 7.14314160E-01 7.14314160E-01 7.06478571E+00 7.06478571E+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 1.40100000E+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 2 3 4 4 4 4 5 5 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 10 9 9 7 5 4 1 1 1 1 2 1 1 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 3.23500000E+02 4.49000000E+02 3.37300000E+02 4.01200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.36400000E+00 1.09200000E+00 1.01400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.93000000E+01 4.70000000E+01 4.96000000E+01 3.94000000E+01 4.01000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.09666493E+00 1.92248100E+00 1.98601101E+00 1.89106506E+00 1.99718112E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.05000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+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 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 8.61541883E+04 9.71708117E+04 8.96776989E+04 6.55825601E+03 7.51607703E+03 2.27577561E+03 2.56678134E+03 2.12601181E+03 8.90987508E+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 1.12529845E+02 1.26919150E+02 1.36131731E+02 2.00642027E+01 2.17257828E+01 1.82891803E+01 2.06278363E+01 2.09604198E+01 2.33864085E+00 2.59456373E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 3 27 2 6 30 2 9 33 2 18 36 5 18 39 5 18 42 5 21 45 6 21 48 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 15 1 9 15 1 12 18 3 15 21 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 30 2 3 9 33 2 6 0 24 2 9 3 27 2 12 0 24 2 12 3 27 2 12 18 36 5 12 18 39 5 12 18 42 5 15 6 30 2 15 9 33 2 15 21 45 6 15 21 48 6 36 18 39 7 36 18 42 7 39 18 42 7 45 21 48 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 12 3 1 0 12 18 3 3 9 15 1 3 12 18 3 6 0 12 1 6 15 9 1 6 15 21 4 9 3 12 1 9 15 21 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 27 1 0 12 18 36 2 0 12 18 39 2 0 12 18 42 2 24 0 12 3 1 3 12 18 36 2 3 12 18 39 2 3 12 18 42 2 6 15 9 33 1 6 15 21 45 3 6 15 21 48 3 9 15 6 30 1 9 15 21 45 3 9 15 21 48 3 12 0 6 30 1 12 3 9 33 1 24 0 6 15 1 15 9 3 27 1 24 0 12 18 1 18 12 3 27 1 21 15 6 30 1 21 15 9 33 1 24 0 6 30 1 27 3 9 33 1 24 0 -12 -6 4 9 12 -3 -27 4 0 15 -6 -30 4 3 15 -9 -33 4 15 45 -21 -48 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 21 1 0 12 -3 9 1 3 9 15 6 1 3 9 15 21 1 6 0 -12 3 1 6 0 12 18 1 9 3 12 18 1 12 0 6 15 1 12 3 -9 15 1 0 3 -12 -18 4 6 9 -15 -21 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 13 14 15 3 4 5 6 7 8 9 10 12 13 14 15 4 5 6 7 8 9 11 12 16 17 5 6 7 8 10 11 12 16 17 6 7 9 10 11 12 13 14 15 8 9 10 11 12 16 17 9 10 13 14 15 11 12 16 17 11 12 0 0 14 15 15 0 17 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 c3 nh ha ha ha ha hc hc hc hn hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+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 7.90000000E-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