%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:02:01 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 22 4 14 7 32 7 48 10 0 0 110 1 7 7 10 4 7 10 4 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) 1.01880879E+01 -3.64263777E+00 -1.64182923E+00 -3.26361393E+00 -1.38853926E+00 -1.28284992E+00 -1.43773947E+00 -9.63048555E+00 1.12796037E+00 1.12796037E+00 1.12796037E+00 5.99513670E-01 5.99513670E-01 5.99513670E-01 1.14436044E+00 1.14436044E+00 6.77869560E-01 6.77869560E-01 8.78314860E-01 8.78314860E-01 7.58047680E-01 7.58047680E-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 1.60000000E+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 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 8 10 13 11 10 11 5 2 1 1 4 3 2 3 2 3 2 3 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 3.37300000E+02 3.03100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.09200000E+00 1.53500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.72000000E+01 6.38000000E+01 6.28000000E+01 6.80000000E+01 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91427794E+00 1.92911325E+00 2.02545547E+00 2.14867576E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 0.00000000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+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 3.14159400E+00 0.00000000E+00 0.00000000E+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 24 3 3 27 3 3 30 3 6 33 3 6 36 3 6 39 3 9 42 3 9 45 3 12 48 3 12 51 3 15 54 3 15 57 3 18 60 3 18 63 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 9 1 0 21 2 6 12 4 9 15 4 12 18 4 15 18 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 1 0 3 27 1 0 3 30 1 0 9 42 1 0 9 45 1 6 12 48 6 6 12 51 6 9 15 54 6 9 15 57 6 12 6 33 6 12 6 36 6 12 6 39 6 12 18 60 6 12 18 63 6 15 9 42 6 15 9 45 6 15 18 60 6 15 18 63 6 18 12 48 6 18 12 51 6 18 15 54 6 18 15 57 6 24 3 27 7 24 3 30 7 27 3 30 7 33 6 36 7 33 6 39 7 36 6 39 7 42 9 45 7 48 12 51 7 54 15 57 7 60 18 63 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 15 2 3 0 9 3 3 0 21 4 6 12 18 5 9 0 21 4 9 15 18 5 12 18 15 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 15 54 1 0 9 15 57 1 3 0 9 42 2 3 0 9 45 2 6 12 18 60 6 6 12 18 63 6 9 0 3 24 2 9 0 3 27 2 9 0 3 30 2 9 15 18 60 6 9 15 18 63 6 12 18 15 54 6 12 18 15 57 6 15 18 12 48 6 15 18 12 51 6 18 12 6 33 6 18 12 6 36 6 18 12 6 39 6 18 15 9 42 6 18 15 9 45 6 21 0 3 24 7 21 0 -3 24 8 21 0 3 27 7 21 0 -3 27 8 21 0 3 30 7 21 0 -3 30 8 21 0 9 42 7 21 0 -9 42 8 21 0 9 45 7 21 0 -9 45 8 33 6 12 48 9 33 6 12 51 9 36 6 12 48 9 36 6 12 51 9 39 6 12 48 9 39 6 12 51 9 42 9 15 54 9 42 9 15 57 9 45 9 15 54 9 45 9 15 57 9 48 12 18 60 9 48 12 18 63 9 51 12 18 60 9 51 12 18 63 9 54 15 18 60 9 54 15 18 63 9 57 15 18 60 9 57 15 18 63 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 15 18 1 3 0 9 15 2 6 12 18 15 3 6 12 -18 15 4 6 12 -18 15 5 9 15 18 12 3 9 15 -18 12 4 9 15 -18 12 5 21 0 9 15 2 21 0 -9 -3 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 4 6 7 8 9 10 11 15 16 19 20 4 6 8 9 10 11 15 16 5 6 7 12 13 14 17 18 21 22 5 6 7 8 9 10 11 15 16 19 20 21 22 6 7 12 13 14 17 18 19 20 21 22 7 8 15 16 17 18 19 20 21 22 12 13 14 15 16 17 18 19 20 21 22 9 10 11 15 16 10 11 11 0 13 14 17 18 14 17 18 17 18 16 19 20 19 20 18 21 22 21 22 20 21 22 21 22 22 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 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 %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 %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 %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 1.50000000E+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 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