%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:07:18 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 28 4 18 9 42 9 62 13 0 0 146 1 9 9 13 4 7 10 4 0 0 0 0 0 0 0 0 0 28 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) 1.02099547E+01 -1.62542916E+00 -1.62542916E+00 -3.25632501E+00 -3.25632501E+00 -1.46142846E+00 -1.46142846E+00 -1.28102769E+00 -1.28102769E+00 -9.62684109E+00 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 1.13524929E+00 1.13524929E+00 1.13524929E+00 1.13524929E+00 7.61692140E-01 7.61692140E-01 7.61692140E-01 7.61692140E-01 8.91070470E-01 8.91070470E-01 8.91070470E-01 8.91070470E-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 1.20100000E+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 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 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 10 10 13 12 10 10 10 10 4 4 3 2 4 3 2 3 2 3 2 3 2 3 2 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) 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 30 4 3 33 4 3 36 4 6 39 4 6 42 4 6 45 4 9 48 4 9 51 4 12 54 4 12 57 4 15 60 4 15 63 4 18 66 4 18 69 4 21 72 4 21 75 4 24 78 4 24 81 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 0 12 1 0 27 2 3 15 3 6 18 3 9 21 3 12 24 3 15 21 3 18 24 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 48 2 0 9 51 2 0 12 54 2 0 12 57 2 3 15 60 4 3 15 63 4 6 18 66 4 6 18 69 4 9 21 72 4 9 21 75 4 12 24 78 4 12 24 81 4 15 3 30 4 15 3 33 4 15 3 36 4 15 21 72 4 15 21 75 4 18 6 39 4 18 6 42 4 18 6 45 4 18 24 78 4 18 24 81 4 21 9 48 4 21 9 51 4 21 15 60 4 21 15 63 4 24 12 54 4 24 12 57 4 24 18 66 4 24 18 69 4 30 3 33 7 30 3 36 7 33 3 36 7 39 6 42 7 39 6 45 7 42 6 45 7 48 9 51 7 54 12 57 7 60 15 63 7 66 18 69 7 72 21 75 7 78 24 81 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 21 1 0 12 24 1 3 15 21 3 6 18 24 3 9 0 12 5 9 0 27 6 9 21 15 3 12 0 27 6 12 24 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 21 72 1 0 9 21 75 1 0 12 24 78 1 0 12 24 81 1 3 15 21 72 5 3 15 21 75 5 6 18 24 78 5 6 18 24 81 5 9 0 12 54 6 9 0 12 57 6 9 21 15 60 5 9 21 15 63 5 12 0 9 48 6 12 0 9 51 6 12 24 18 66 5 12 24 18 69 5 15 21 9 48 5 15 21 9 51 5 18 24 12 54 5 18 24 12 57 5 21 15 3 30 5 21 15 3 33 5 21 15 3 36 5 24 18 6 39 5 24 18 6 42 5 24 18 6 45 5 27 0 9 48 7 27 0 -9 48 8 27 0 9 51 7 27 0 -9 51 8 27 0 12 54 7 27 0 -12 54 8 27 0 12 57 7 27 0 -12 57 8 30 3 15 60 9 30 3 15 63 9 33 3 15 60 9 33 3 15 63 9 36 3 15 60 9 36 3 15 63 9 39 6 18 66 9 39 6 18 69 9 42 6 18 66 9 42 6 18 69 9 45 6 18 66 9 45 6 18 69 9 48 9 21 72 9 48 9 21 75 9 51 9 21 72 9 51 9 21 75 9 54 12 24 78 9 54 12 24 81 9 57 12 24 78 9 57 12 24 81 9 60 15 21 72 9 60 15 21 75 9 63 15 21 72 9 63 15 21 75 9 66 18 24 78 9 66 18 24 81 9 69 18 24 78 9 69 18 24 81 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 21 15 1 0 12 24 18 1 3 15 21 9 2 3 15 -21 9 3 3 15 -21 9 4 6 18 24 12 2 6 18 -24 12 3 6 18 -24 12 4 9 0 12 24 6 12 0 9 21 6 27 0 9 21 6 27 0 12 24 6 27 0 -12 -9 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 4 5 6 7 8 9 10 17 18 19 20 25 26 27 28 4 6 8 11 12 13 21 22 25 26 5 7 9 14 15 16 23 24 27 28 5 6 8 9 10 17 18 19 20 21 22 25 26 7 8 9 10 17 18 19 20 23 24 27 28 8 11 12 13 17 18 21 22 25 26 9 14 15 16 19 20 23 24 27 28 10 11 12 13 17 18 21 22 25 26 10 14 15 16 19 20 23 24 27 28 17 18 19 20 12 13 21 22 13 21 22 21 22 15 16 23 24 16 23 24 23 24 18 25 26 25 26 20 27 28 27 28 22 25 26 25 26 24 27 28 27 28 26 0 28 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 c3 o hc hc hc hc 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 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 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 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 1.50000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01