%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:07:39 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 25 5 16 8 38 7 57 14 0 0 130 1 8 7 14 5 8 10 5 0 0 0 0 0 0 0 0 0 25 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 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) 1.02172436E+01 -1.63818477E+00 -3.61894878E+00 -1.42498386E+00 -1.31747229E+00 -1.39765041E+00 -1.44685062E+00 -1.38671703E+00 -9.55030743E+00 -1.40311710E-01 5.79469140E-01 5.79469140E-01 5.79469140E-01 1.26644985E+00 1.26644985E+00 6.97914090E-01 6.97914090E-01 8.23647960E-01 8.23647960E-01 7.07025240E-01 7.07025240E-01 7.70803290E-01 7.70803290E-01 7.17958620E-01 7.17958620E-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 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 10 11 12 13 13 11 10 3 2 4 3 2 3 2 3 2 3 2 3 2 3 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) 3.28300000E+02 6.48000000E+02 3.48600000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.08400000E+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 6.80000000E+01 4.38000000E+01 5.54000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92911325E+00 1.91427794E+00 1.93085858E+00 1.92073567E+00 2.14867576E+00 2.22581935E+00 2.09439600E+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 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 6.37148278E+04 7.18621074E+04 3.93690817E+04 3.76169105E+03 8.61541883E+04 9.71708117E+04 5.44261042E+04 5.34045360E+03 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 9.56748258E+01 1.07908863E+02 9.40124296E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 1.11805549E+02 1.81057616E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 3 3 30 5 3 33 5 3 36 5 6 39 5 6 42 5 9 45 5 9 48 5 12 51 5 12 54 5 15 57 5 15 60 5 18 63 5 18 66 5 21 69 5 21 72 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 24 2 3 9 4 6 12 4 9 15 4 12 18 4 15 21 4 18 21 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 39 2 0 6 42 2 3 9 45 4 3 9 48 4 6 0 27 6 6 12 51 4 6 12 54 4 9 3 30 4 9 3 33 4 9 3 36 4 9 15 57 4 9 15 60 4 12 6 39 4 12 6 42 4 12 18 63 4 12 18 66 4 15 9 45 4 15 9 48 4 15 21 69 4 15 21 72 4 18 12 51 4 18 12 54 4 18 21 69 4 18 21 72 4 21 15 57 4 21 15 60 4 21 18 63 4 21 18 66 4 24 0 27 7 30 3 33 8 30 3 36 8 33 3 36 8 39 6 42 8 45 9 48 8 51 12 54 8 57 15 60 8 63 18 66 8 69 21 72 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 3 6 0 24 5 6 12 18 3 9 15 21 3 12 18 21 3 15 21 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 51 1 0 6 12 54 1 3 9 15 57 5 3 9 15 60 5 6 12 18 63 5 6 12 18 66 5 9 15 21 69 5 9 15 21 72 5 27 0 6 12 6 12 18 21 69 5 12 18 21 72 5 15 9 3 30 5 15 9 3 33 5 15 9 3 36 5 15 21 18 63 5 15 21 18 66 5 18 12 6 39 5 18 12 6 42 5 18 21 15 57 5 18 21 15 60 5 21 15 9 45 5 21 15 9 48 5 21 18 12 51 5 21 18 12 54 5 24 0 6 39 7 24 0 -6 39 8 24 0 6 42 7 24 0 -6 42 8 27 0 6 39 6 27 0 6 42 6 30 3 9 45 9 30 3 9 48 9 33 3 9 45 9 33 3 9 48 9 36 3 9 45 9 36 3 9 48 9 39 6 12 51 9 39 6 12 54 9 42 6 12 51 9 42 6 12 54 9 45 9 15 57 9 45 9 15 60 9 48 9 15 57 9 48 9 15 60 9 51 12 18 63 9 51 12 18 66 9 54 12 18 63 9 54 12 18 66 9 57 15 21 69 9 57 15 21 72 9 60 15 21 69 9 60 15 21 72 9 63 18 21 69 9 63 18 21 72 9 66 18 21 69 9 66 18 21 72 9 24 0 -27 -6 10 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 18 1 3 9 15 21 2 3 9 -15 21 3 3 9 -15 21 4 6 12 18 21 2 6 12 -18 21 3 6 12 -18 21 4 9 15 21 18 2 9 15 -21 18 3 9 15 -21 18 4 24 0 6 12 6 12 18 21 15 2 12 18 -21 15 3 12 18 -21 15 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 7 9 10 14 15 18 19 4 6 8 11 12 13 16 17 20 21 5 7 8 9 10 14 15 18 19 22 23 6 7 8 11 12 13 16 17 20 21 24 25 6 7 8 9 10 14 15 18 19 22 23 24 25 7 8 11 12 13 16 17 20 21 22 23 24 25 8 14 15 18 19 20 21 22 23 24 25 16 17 18 19 20 21 22 23 24 25 10 14 15 14 15 12 13 16 17 13 16 17 16 17 15 18 19 18 19 17 20 21 20 21 19 22 23 22 23 21 24 25 24 25 23 24 25 24 25 25 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 h4 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 %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 %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 %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 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 8.50000000E-01 8.50000000E-01