%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:07:20 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 28 5 18 9 43 8 63 17 0 0 148 1 9 8 17 5 8 8 5 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 -1.63454031E+00 -3.61165986E+00 -1.42133940E+00 -1.29560553E+00 -1.40676156E+00 -1.41040602E+00 -1.39947264E+00 -1.40311710E+00 -9.52297398E+00 -1.56711780E-01 5.77646910E-01 5.77646910E-01 5.77646910E-01 1.23911640E+00 1.23911640E+00 6.83336250E-01 6.83336250E-01 8.34581340E-01 8.34581340E-01 7.08847470E-01 7.08847470E-01 7.54403220E-01 7.54403220E-01 7.07025240E-01 7.07025240E-01 7.30714230E-01 7.30714230E-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 5 5 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 14 12 11 10 3 2 4 3 2 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 5.46200000E+02 3.48600000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.26100000E+00 1.08400000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.37000000E+01 4.70000000E+01 6.32000000E+01 4.64000000E+01 6.91000000E+01 4.38000000E+01 5.09430000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93661817E+00 1.92841512E+00 1.93085858E+00 1.92073567E+00 2.03994170E+00 2.22581935E+00 2.09971926E+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 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+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 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 %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 30 3 3 33 5 3 36 5 3 39 5 6 42 5 6 45 5 9 48 5 9 51 5 12 54 5 12 57 5 15 60 5 15 63 5 18 66 5 18 69 5 21 72 5 21 75 5 24 78 5 24 81 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 27 2 3 9 4 6 12 4 9 15 4 12 18 4 15 21 4 18 24 4 21 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 42 2 0 6 45 2 3 9 48 4 3 9 51 4 6 0 30 6 6 12 54 4 6 12 57 4 9 3 33 4 9 3 36 4 9 3 39 4 9 15 60 4 9 15 63 4 12 6 42 4 12 6 45 4 12 18 66 4 12 18 69 4 15 9 48 4 15 9 51 4 15 21 72 4 15 21 75 4 18 12 54 4 18 12 57 4 18 24 78 4 18 24 81 4 21 15 60 4 21 15 63 4 21 24 78 4 21 24 81 4 24 18 66 4 24 18 69 4 24 21 72 4 24 21 75 4 27 0 30 7 33 3 36 8 33 3 39 8 36 3 39 8 42 6 45 8 48 9 51 8 54 12 57 8 60 15 63 8 66 18 69 8 72 21 75 8 78 24 81 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 3 6 0 27 5 6 12 18 3 9 15 21 3 12 18 24 3 15 21 24 3 18 24 21 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 54 1 0 6 12 57 1 3 9 15 60 5 3 9 15 63 5 6 12 18 66 5 6 12 18 69 5 9 15 21 72 5 9 15 21 75 5 30 0 6 12 6 12 18 24 78 5 12 18 24 81 5 15 9 3 33 5 15 9 3 36 5 15 9 3 39 5 15 21 24 78 5 15 21 24 81 5 18 12 6 42 5 18 12 6 45 5 18 24 21 72 5 18 24 21 75 5 21 15 9 48 5 21 15 9 51 5 21 24 18 66 5 21 24 18 69 5 24 18 12 54 5 24 18 12 57 5 24 21 15 60 5 24 21 15 63 5 27 0 6 42 6 27 0 6 45 6 30 0 6 42 6 30 0 6 45 6 33 3 9 48 7 33 3 9 51 7 36 3 9 48 7 36 3 9 51 7 39 3 9 48 7 39 3 9 51 7 42 6 12 54 7 42 6 12 57 7 45 6 12 54 7 45 6 12 57 7 48 9 15 60 7 48 9 15 63 7 51 9 15 60 7 51 9 15 63 7 54 12 18 66 7 54 12 18 69 7 57 12 18 66 7 57 12 18 69 7 60 15 21 72 7 60 15 21 75 7 63 15 21 72 7 63 15 21 75 7 66 18 24 78 7 66 18 24 81 7 69 18 24 78 7 69 18 24 81 7 72 21 24 78 7 72 21 24 81 7 75 21 24 78 7 75 21 24 81 7 27 0 -30 -6 8 %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 24 2 6 12 -18 24 3 6 12 -18 24 4 9 15 21 24 2 9 15 -21 24 3 9 15 -21 24 4 27 0 6 12 6 12 18 24 21 2 12 18 -24 21 3 12 18 -24 21 4 15 21 24 18 2 15 21 -24 18 3 15 21 -24 18 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 7 10 11 15 16 19 20 4 6 8 12 13 14 17 18 21 22 5 7 9 10 11 15 16 19 20 23 24 6 8 9 12 13 14 17 18 21 22 25 26 7 8 9 10 11 15 16 19 20 23 24 27 28 7 8 9 12 13 14 17 18 21 22 25 26 27 28 8 9 15 16 19 20 23 24 25 26 27 28 9 17 18 21 22 23 24 25 26 27 28 19 20 21 22 23 24 25 26 27 28 11 15 16 15 16 13 14 17 18 14 17 18 17 18 16 19 20 19 20 18 21 22 21 22 20 23 24 23 24 22 25 26 25 26 24 27 28 27 28 26 27 28 27 28 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) c2 c3 c3 c3 c3 c3 c3 c3 c3 o h4 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