%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:49:37 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 20 4 9 12 17 16 35 24 0 0 101 1 12 16 24 4 5 3 4 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -2.19943161E+00 -2.53107747E+00 -1.55436219E+00 -2.28325419E+00 -2.01356415E+00 -3.00121281E+00 -3.89957220E+00 -1.11156030E-01 -1.20449403E+00 2.84267880E+00 -1.49750861E+01 2.39805468E+00 2.38712130E+00 2.36707677E+00 2.41992144E+00 2.31058764E+00 2.41263252E+00 2.38165461E+00 7.12674153E+00 7.12674153E+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 1.20100000E+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 1 1 2 3 3 3 3 3 3 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 9 9 8 9 8 9 6 3 2 1 2 1 1 1 1 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) 4.78400000E+02 3.44300000E+02 4.49000000E+02 4.01200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36400000E+00 1.01400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.93000000E+01 4.96000000E+01 4.01000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09666493E+00 1.98601101E+00 1.99718112E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.05000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 8.82619071E+05 9.44293233E+05 7.62451550E+04 7.91627154E+04 5.71629601E+03 2.27577561E+03 2.12601181E+03 8.90987508E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 1.04660679E+02 1.26451907E+02 1.85196588E+01 1.82891803E+01 2.09604198E+01 2.33864085E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 3 36 2 6 39 2 9 42 2 12 45 2 15 48 2 18 51 2 30 54 4 30 57 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 9 1 3 12 1 6 15 1 6 18 1 9 21 1 12 24 1 15 21 1 18 27 1 21 24 1 24 27 1 27 30 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 0 9 42 2 3 0 33 2 3 12 45 2 6 15 48 2 6 18 51 2 9 0 33 2 12 3 36 2 15 6 39 2 18 6 39 2 21 9 42 2 21 15 48 2 24 12 45 2 27 18 51 2 27 30 54 4 27 30 57 4 54 30 57 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 9 21 1 3 0 9 1 3 12 24 1 6 15 21 1 6 18 27 1 9 21 15 1 9 21 24 1 12 24 21 1 12 24 27 1 15 6 18 1 15 21 24 1 18 27 24 1 18 27 30 3 21 24 27 1 24 27 30 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 12 45 1 3 0 9 42 1 9 0 3 36 1 9 21 15 48 1 33 0 3 12 1 15 6 18 51 1 15 21 9 42 1 18 6 15 48 1 18 27 30 54 2 18 27 30 57 2 33 0 9 21 1 21 15 6 39 1 21 24 12 45 1 24 12 3 36 1 24 21 9 42 1 24 21 15 48 1 24 27 18 51 1 24 27 30 54 2 24 27 30 57 2 27 18 6 39 1 27 24 12 45 1 30 27 18 51 1 33 0 3 36 1 33 0 9 42 1 36 3 12 45 1 39 6 15 48 1 39 6 18 51 1 33 0 -9 -3 3 0 12 -3 -36 3 15 18 -6 -39 3 0 21 -9 -42 3 3 24 -12 -45 3 6 21 -15 -48 3 6 27 -18 -51 3 27 54 -30 -57 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 24 1 0 9 21 15 1 0 9 -21 24 1 3 0 9 21 1 3 12 -24 21 1 3 12 24 27 1 6 15 21 9 1 6 15 21 24 1 6 18 -27 24 1 6 18 27 30 1 9 0 3 12 1 9 21 -24 12 1 9 21 24 27 1 12 24 21 15 1 12 24 27 18 1 12 24 27 30 1 15 6 18 27 1 15 21 -24 27 1 18 6 15 21 1 18 27 -24 21 1 21 24 27 30 1 9 15 -21 -24 3 12 21 -24 -27 3 18 24 -27 -30 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 4 5 6 8 9 12 13 15 16 4 5 8 9 10 12 13 15 16 4 6 7 8 9 10 11 14 17 18 5 6 8 9 10 12 13 15 17 6 7 8 9 10 11 12 13 16 7 8 9 10 14 15 17 18 8 9 10 11 14 17 18 19 20 9 10 11 12 14 15 16 17 10 11 13 15 16 17 18 19 20 11 14 16 18 19 20 18 19 20 13 15 16 17 18 0 0 0 0 20 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 ca ca ca ca nh ha ha ha ha ha ha ha 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 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 0 %FLAG IROTAT %FORMAT(10I8) 0 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 1.70000000E+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 7.20000000E-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