%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:01 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 23 6 14 8 32 7 47 10 0 0 113 1 8 7 10 9 14 11 8 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) -5.12593299E+00 -1.63089585E+00 1.02044880E+01 -1.64365146E+00 -1.09880469E+00 -1.41587271E+00 -1.33022790E+00 -1.43409501E+00 -9.55577412E+00 2.72058939E+00 2.23040952E+00 -1.73111850E-01 5.95869210E-01 5.95869210E-01 5.95869210E-01 9.91293120E-01 9.91293120E-01 6.99736320E-01 6.99736320E-01 7.99958970E-01 7.99958970E-01 7.43469840E-01 7.43469840E-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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 2 2 2 2 3 4 4 5 6 6 6 6 6 6 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 5 10 11 11 10 11 2 2 2 1 4 3 2 3 2 3 2 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.60500000E+02 3.63800000E+02 3.41500000E+02 3.28300000E+02 3.44300000E+02 6.48000000E+02 3.48600000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.33900000E+00 1.47400000E+00 1.08900000E+00 1.50800000E+00 1.08700000E+00 1.21400000E+00 1.08400000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.57000000E+01 4.96000000E+01 6.93000000E+01 5.03000000E+01 6.58000000E+01 4.96000000E+01 6.37000000E+01 4.70000000E+01 4.66000000E+01 6.32000000E+01 4.64000000E+01 4.57000000E+01 5.54000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.04901742E+00 2.11516543E+00 2.14535964E+00 2.08916001E+00 2.10172639E+00 2.11359463E+00 1.93661817E+00 1.92841512E+00 2.04657396E+00 1.93085858E+00 1.92073567E+00 2.04727209E+00 2.09439600E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 2.17500000E+00 1.55555556E-01 6.65000000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 7.62451550E+04 8.59947003E+04 4.77908183E+04 5.71629601E+03 6.37148278E+04 7.18621074E+04 3.93690817E+04 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04 5.44261042E+04 6.55825601E+03 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 1.04660679E+02 1.18043746E+02 1.03580945E+02 1.85196588E+01 9.56748258E+01 1.07908863E+02 9.40124296E+01 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 1.11805549E+02 2.00642027E+01 1.81057616E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 3 3 30 5 6 33 7 9 36 9 9 39 9 9 42 9 12 45 9 12 48 9 15 51 9 15 54 9 18 57 9 18 60 9 21 63 9 21 66 9 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 3 12 4 6 24 6 9 15 8 12 18 8 15 21 8 18 21 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 6 33 4 3 0 27 6 3 12 45 8 3 12 48 8 6 0 27 9 9 15 51 11 9 15 54 11 12 3 30 12 12 18 57 11 12 18 60 11 15 9 36 11 15 9 39 11 15 9 42 11 15 21 63 11 15 21 66 11 18 12 45 11 18 12 48 11 18 21 63 11 18 21 66 11 21 15 51 11 21 15 54 11 21 18 57 11 21 18 60 11 24 6 33 13 36 9 39 14 36 9 42 14 39 9 42 14 45 12 48 14 51 15 54 14 57 18 60 14 63 21 66 14 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 6 24 3 3 0 6 5 3 12 18 7 9 15 21 10 12 18 21 10 15 21 18 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 12 45 1 0 3 12 48 1 3 0 6 33 2 3 12 18 57 3 3 12 18 60 3 6 0 3 30 4 9 15 21 63 8 9 15 21 66 8 27 0 3 12 4 12 18 21 63 8 12 18 21 66 8 15 21 18 57 8 15 21 18 60 8 18 12 3 30 1 18 21 15 51 8 18 21 15 54 8 21 15 9 36 8 21 15 9 39 8 21 15 9 42 8 21 18 12 45 8 21 18 12 48 8 27 0 6 24 2 27 0 3 30 4 27 0 6 33 2 30 3 12 45 1 30 3 12 48 1 36 9 15 51 9 36 9 15 54 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 45 12 18 60 9 48 12 18 57 9 48 12 18 60 9 51 15 21 63 9 51 15 21 66 9 54 15 21 63 9 54 15 21 66 9 57 18 21 63 9 57 18 21 66 9 60 18 21 63 9 60 18 21 66 9 27 0 -3 -6 10 12 0 -3 -30 10 0 33 -6 -24 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 18 1 3 0 6 24 2 3 12 18 21 3 6 0 3 12 4 9 15 21 18 5 9 15 -21 18 6 9 15 -21 18 7 12 18 21 15 5 12 18 -21 15 6 12 18 -21 15 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 5 7 9 10 11 12 16 17 3 5 7 8 9 10 11 12 16 17 20 21 5 9 10 11 12 6 7 8 13 14 15 18 19 22 23 6 7 8 10 11 16 17 20 21 22 23 7 8 13 14 15 18 19 20 21 22 23 8 11 16 17 18 19 20 21 22 23 13 14 15 16 17 18 19 20 21 22 23 10 12 11 12 16 17 0 14 15 18 19 15 18 19 18 19 17 20 21 20 21 19 22 23 22 23 21 22 23 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) ce c2 c c3 c3 c3 c3 c3 o ha ha h4 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