%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:12 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 20 5 11 9 22 11 33 14 0 0 94 1 9 11 14 5 7 4 5 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 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) -3.38205888E+00 -1.60174017E+00 -1.60174017E+00 -3.75743826E+00 -3.75743826E+00 3.64081554E+00 4.05263952E+00 4.05263952E+00 -1.29524108E+01 2.35432116E+00 2.29783203E+00 2.29783203E+00 2.36889900E+00 2.36889900E+00 6.03158130E-01 6.03158130E-01 6.03158130E-01 6.03158130E-01 6.03158130E-01 6.03158130E-01 %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 1.40100000E+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 1 1 2 2 3 4 4 4 4 4 5 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 9 8 13 8 7 8 2 1 1 1 1 2 1 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) 4.78400000E+02 3.44300000E+02 4.49000000E+02 3.32700000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36400000E+00 1.45800000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.93000000E+01 6.46000000E+01 6.35000000E+01 4.97000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09666493E+00 2.05547514E+00 1.99910098E+00 1.91916487E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.05000000E+00 0.00000000E+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 3.14159400E+00 0.00000000E+00 3.14159400E+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 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 6.01816484E+04 6.78771368E+04 6.20665997E+04 4.33325458E+03 3.25969625E+03 %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 9.40505980E+01 1.06076943E+02 1.13252061E+02 1.63092814E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 9 36 2 12 39 2 18 42 5 18 45 5 18 48 5 21 51 5 21 54 5 21 57 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 24 3 18 24 4 21 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 6 33 2 3 0 27 2 3 9 36 2 6 0 27 2 6 12 39 2 9 3 30 2 12 6 33 2 15 9 36 2 15 12 39 2 24 18 42 6 24 18 45 6 24 18 48 6 24 21 51 6 24 21 54 6 24 21 57 6 42 18 45 7 42 18 48 7 45 18 48 7 51 21 54 7 51 21 57 7 54 21 57 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 24 3 12 15 24 3 15 24 18 4 15 24 21 4 18 24 21 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 36 1 0 6 12 39 1 3 0 6 33 1 6 0 3 30 1 27 0 3 9 1 9 15 12 39 1 27 0 6 12 1 12 15 9 36 1 15 9 3 30 1 15 12 6 33 1 15 24 18 42 3 15 24 18 45 3 15 24 18 48 3 15 24 21 51 3 15 24 21 54 3 15 24 21 57 3 18 24 21 51 3 18 24 21 54 3 18 24 21 57 3 21 24 18 42 3 21 24 18 45 3 21 24 18 48 3 24 15 9 36 1 24 15 12 39 1 27 0 3 30 1 27 0 6 33 1 30 3 9 36 1 33 6 12 39 1 27 0 -6 -3 4 0 9 -3 -30 4 0 12 -6 -33 4 3 15 -9 -36 4 6 15 -12 -39 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 24 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 24 1 9 15 24 18 2 9 15 24 21 2 12 15 24 18 2 12 15 24 21 2 9 12 -15 -24 4 18 21 -24 -15 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 10 11 12 13 14 3 4 5 6 9 10 11 12 13 4 5 6 9 10 11 12 14 5 6 7 8 9 10 11 13 14 6 7 8 9 10 12 13 14 7 8 9 11 12 13 14 15 16 17 18 19 20 8 9 15 16 17 18 19 20 9 15 16 17 18 19 20 13 14 15 16 17 18 19 20 11 12 13 14 0 0 16 17 17 0 19 20 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 c3 c3 nh ha ha ha ha ha h1 h1 h1 h1 h1 h1 %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 1.55000000E+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 7.20000000E-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