%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:03:50 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 23 4 14 9 34 11 58 25 0 0 133 1 9 11 25 4 7 10 4 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 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) 1.02591549E+01 -1.37213919E+00 -1.37213919E+00 -1.37213919E+00 -1.19538288E+00 -1.19538288E+00 -2.89916793E+00 -3.59343756E+00 -9.69608583E+00 7.21603080E-01 7.21603080E-01 7.63514370E-01 7.63514370E-01 7.63514370E-01 7.63514370E-01 8.23647960E-01 8.23647960E-01 8.23647960E-01 8.23647960E-01 1.23911640E+00 1.13524929E+00 1.13524929E+00 1.13524929E+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 1.60000000E+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 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 15 13 12 13 12 14 5 4 5 4 3 2 3 2 2 1 2 1 1 2 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) 3.28300000E+02 6.48000000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38000000E+01 4.72000000E+01 6.32000000E+01 4.64000000E+01 6.28000000E+01 6.80000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92911325E+00 1.91427794E+00 1.93085858E+00 1.92073567E+00 2.02545547E+00 2.14867576E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 5.74393458E+05 6.47841731E+05 3.79876399E+05 8.61541883E+04 9.71708117E+04 5.44261042E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.55666448E+02 6.26720080E+02 5.64885984E+02 1.12529845E+02 1.26919150E+02 1.11805549E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 27 4 3 30 4 6 33 4 6 36 4 9 39 4 9 42 4 12 45 4 12 48 4 15 51 4 15 54 4 18 57 4 21 60 4 21 63 4 21 66 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 1 0 21 1 0 24 2 3 6 3 3 9 3 6 12 3 9 15 3 12 18 3 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 18 57 2 0 21 60 2 0 21 63 2 0 21 66 2 3 6 33 4 3 6 36 4 3 9 39 4 3 9 42 4 6 3 27 4 6 3 30 4 6 12 45 4 6 12 48 4 9 3 27 4 9 3 30 4 9 15 51 4 9 15 54 4 12 6 33 4 12 6 36 4 12 18 57 4 15 9 39 4 15 9 42 4 15 18 57 4 18 12 45 4 18 12 48 4 18 15 51 4 18 15 54 4 27 3 30 7 33 6 36 7 39 9 42 7 45 12 48 7 51 15 54 7 60 21 63 7 60 21 66 7 63 21 66 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 12 1 0 18 15 1 3 6 12 3 3 9 15 3 6 3 9 3 6 12 18 3 9 15 18 3 12 18 15 3 18 0 21 5 18 0 24 6 21 0 24 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 12 45 1 0 18 12 48 1 0 18 15 51 1 0 18 15 54 1 3 6 12 45 5 3 6 12 48 5 3 9 15 51 5 3 9 15 54 5 6 3 9 39 5 6 3 9 42 5 6 12 18 57 5 9 3 6 33 5 9 3 6 36 5 9 15 18 57 5 12 6 3 27 5 12 6 3 30 5 12 18 15 51 5 12 18 15 54 5 15 9 3 27 5 15 9 3 30 5 15 18 12 45 5 15 18 12 48 5 18 0 21 60 6 18 0 21 63 6 18 0 21 66 6 18 12 6 33 5 18 12 6 36 5 18 15 9 39 5 18 15 9 42 5 21 0 18 57 6 24 0 18 57 7 24 0 -18 57 8 24 0 21 60 7 24 0 -21 60 8 24 0 21 63 7 24 0 -21 63 8 24 0 21 66 7 24 0 -21 66 8 27 3 6 33 9 27 3 6 36 9 27 3 9 39 9 27 3 9 42 9 30 3 6 33 9 30 3 6 36 9 30 3 9 39 9 30 3 9 42 9 33 6 12 45 9 33 6 12 48 9 36 6 12 45 9 36 6 12 48 9 39 9 15 51 9 39 9 15 54 9 42 9 15 51 9 42 9 15 54 9 45 12 18 57 9 48 12 18 57 9 51 15 18 57 9 54 15 18 57 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 12 6 1 0 18 15 9 1 3 6 12 18 2 3 6 -12 18 3 3 6 -12 18 4 3 9 -15 18 2 3 9 -15 18 3 3 9 -15 18 4 6 3 9 15 2 6 3 -9 15 3 6 3 -9 15 4 6 12 -18 15 2 6 12 -18 15 3 6 12 -18 15 4 9 3 6 12 2 9 3 -6 12 3 9 3 -6 12 4 9 15 -18 12 2 9 15 -18 12 3 9 15 -18 12 4 21 0 18 12 6 24 0 18 12 6 21 0 18 15 6 24 0 18 15 6 24 0 -21 -18 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 5 6 7 8 9 16 17 18 19 20 21 22 23 3 4 5 6 7 10 11 12 13 14 15 16 17 18 19 4 5 6 7 10 11 12 13 14 15 16 17 20 5 6 7 10 11 12 13 14 15 18 19 20 6 7 8 9 10 11 12 13 16 17 18 19 20 7 8 9 10 11 14 15 16 17 18 19 20 8 9 12 13 14 15 16 17 18 19 20 21 22 23 9 20 21 22 23 20 21 22 23 11 12 13 14 15 12 13 14 15 13 16 17 16 17 15 18 19 18 19 17 20 20 19 20 20 0 22 23 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) c c3 c3 c3 c3 c3 c3 c3 o hc hc hc hc hc hc hc hc hc hc hc hc hc hc %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 1.50000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01