%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:22 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 23 6 10 13 21 18 37 19 0 0 112 1 13 18 19 7 11 6 6 0 0 0 0 0 0 0 0 0 23 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 N1 F1 F2 F3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -3.08139093E+00 -1.66005153E+00 -1.66005153E+00 -3.44037024E+00 -3.44037024E+00 3.37112550E+00 3.86312760E+00 3.89957220E+00 1.08459130E+01 -1.27355655E+01 -4.47904134E+00 -4.47904134E+00 -4.47904134E+00 2.43449928E+00 2.39987691E+00 2.39987691E+00 2.42721036E+00 2.42721036E+00 7.81736670E-01 7.81736670E-01 7.81736670E-01 1.51791759E+00 1.51791759E+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 1.90000000E+01 1.90000000E+01 1.90000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 9 8 13 8 10 6 10 4 3 2 2 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 4.49000000E+02 3.32700000E+02 3.35900000E+02 3.03100000E+02 3.63800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36400000E+00 1.45800000E+00 1.09300000E+00 1.53500000E+00 1.34400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.93000000E+01 6.46000000E+01 6.35000000E+01 6.62000000E+01 6.66000000E+01 4.64000000E+01 4.97000000E+01 7.13000000E+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 1.90956555E+00 1.91602327E+00 1.92108473E+00 1.91916487E+00 1.87029563E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.05000000E+00 0.00000000E+00 1.55555556E-01 1.90000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 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 4.15756030E+05 4.68919175E+05 4.42327516E+05 2.06132451E+05 7.62451550E+04 8.59947003E+04 7.91627154E+04 3.60700839E+04 5.71629601E+03 6.01816484E+04 6.78771368E+04 6.20665997E+04 2.81053481E+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 3.47061425E+02 3.91440521E+02 4.24469669E+02 2.24268406E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 6.60630842E+01 1.85196588E+01 9.40505980E+01 1.06076943E+02 1.13252061E+02 5.89836782E+01 1.63092814E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 39 2 3 42 2 6 45 2 9 48 2 12 51 2 18 54 5 18 57 5 18 60 5 21 63 5 21 66 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 27 3 18 27 4 21 24 6 21 27 4 24 30 7 24 33 7 24 36 7 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 42 2 0 6 45 2 3 0 39 2 3 9 48 2 6 0 39 2 6 12 51 2 9 3 42 2 12 6 45 2 15 9 48 2 15 12 51 2 24 21 63 8 24 21 66 8 27 18 54 9 27 18 57 9 27 18 60 9 27 21 63 9 27 21 66 9 54 18 57 11 54 18 60 11 57 18 60 11 63 21 66 11 %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 27 3 12 15 27 3 15 27 18 4 15 27 21 4 18 27 21 5 21 24 30 6 21 24 33 6 21 24 36 6 24 21 27 7 30 24 33 10 30 24 36 10 33 24 36 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 48 1 0 6 12 51 1 3 0 6 45 1 6 0 3 42 1 39 0 3 9 1 9 15 12 51 1 39 0 6 12 1 12 15 9 48 1 15 9 3 42 1 15 12 6 45 1 15 27 18 54 3 15 27 18 57 3 15 27 18 60 3 15 27 21 63 3 15 27 21 66 3 18 27 21 63 3 18 27 21 66 3 21 27 18 54 3 21 27 18 57 3 21 27 18 60 3 27 15 9 48 1 27 15 12 51 1 30 24 21 63 5 30 24 21 66 5 33 24 21 63 5 33 24 21 66 5 36 24 21 63 5 36 24 21 66 5 39 0 3 42 1 39 0 6 45 1 42 3 9 48 1 45 6 12 51 1 39 0 -6 -3 6 0 9 -3 -42 6 0 12 -6 -45 6 3 15 -9 -48 6 6 15 -12 -51 6 %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 27 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 27 1 9 15 27 18 2 9 15 27 21 2 12 15 27 18 2 12 15 27 21 2 15 27 21 24 3 18 27 21 24 3 27 21 24 30 4 27 21 24 33 4 27 21 24 36 4 9 12 -15 -27 6 18 21 -27 -15 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 14 15 16 17 18 3 4 5 6 10 14 15 16 17 4 5 6 10 14 15 16 18 5 6 7 8 10 14 15 17 18 6 7 8 10 14 16 17 18 7 8 9 10 15 16 17 18 19 20 21 22 23 8 9 10 19 20 21 22 23 9 10 11 12 13 19 20 21 22 23 10 11 12 13 22 23 11 12 13 17 18 19 20 21 22 23 12 13 22 23 13 22 23 22 23 15 16 17 18 0 0 20 21 21 0 23 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 c3 nh f f f ha ha ha ha ha 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 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 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 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 1.50000000E+00 1.50000000E+00 1.50000000E+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 7.20000000E-01 7.90000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-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