%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:07:29 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 24 4 16 7 36 6 54 11 0 0 121 1 7 6 11 5 9 11 4 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -4.09272858E+00 -2.99210166E+00 -1.63271808E+00 -8.96537160E-01 -1.42133940E+00 -1.32658344E+00 -1.39765041E+00 -1.40493933E+00 2.01174192E+00 2.01174192E+00 2.14112025E+00 5.72180220E-01 5.72180220E-01 5.72180220E-01 8.12714580E-01 8.12714580E-01 6.81514020E-01 6.81514020E-01 7.32536460E-01 7.32536460E-01 6.96091860E-01 6.96091860E-01 7.14314160E-01 7.14314160E-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 1.00800000E+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 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 10 12 12 11 12 10 2 1 2 4 3 2 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) 5.89700000E+02 3.44300000E+02 3.28300000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.32400000E+00 1.08700000E+00 1.50800000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.43000000E+01 5.00000000E+01 6.37000000E+01 4.70000000E+01 6.32000000E+01 4.64000000E+01 4.57000000E+01 3.80000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.15408629E+00 2.11080210E+00 1.93661817E+00 1.92841512E+00 1.93085858E+00 1.92073567E+00 2.04727209E+00 2.05338075E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.15000000E+00 3.80000000E-01 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 6.65000000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 3.00000000E+00 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 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 7.62451550E+04 8.59947003E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 3 30 2 6 33 5 6 36 5 6 39 5 9 42 5 9 45 5 12 48 5 12 51 5 15 54 5 15 57 5 18 60 5 18 63 5 21 66 5 21 69 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 9 3 6 12 4 9 15 4 12 18 4 15 21 4 18 21 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 3 0 24 2 3 0 27 2 3 9 42 4 3 9 45 4 6 12 48 6 6 12 51 6 9 3 30 7 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 21 66 6 15 21 69 6 18 12 48 6 18 12 51 6 18 21 66 6 18 21 69 6 21 15 54 6 21 15 57 6 21 18 60 6 21 18 63 6 24 0 27 8 33 6 36 9 33 6 39 9 36 6 39 9 42 9 45 9 48 12 51 9 54 15 57 9 60 18 63 9 66 21 69 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 3 9 15 3 6 12 18 5 9 15 21 5 12 18 21 5 15 21 18 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 42 2 0 3 -9 42 3 0 3 9 45 2 0 3 -9 45 3 3 9 15 54 4 3 9 15 57 4 6 12 18 60 8 6 12 18 63 8 24 0 3 9 9 27 0 3 9 9 9 15 21 66 8 9 15 21 69 8 12 18 21 66 8 12 18 21 69 8 15 9 3 30 1 15 21 18 60 8 15 21 18 63 8 18 12 6 33 8 18 12 6 36 8 18 12 6 39 8 18 21 15 54 8 18 21 15 57 8 21 15 9 42 8 21 15 9 45 8 21 18 12 48 8 21 18 12 51 8 24 0 3 30 9 27 0 3 30 9 30 3 9 42 1 30 3 9 45 1 33 6 12 48 10 33 6 12 51 10 36 6 12 48 10 36 6 12 51 10 39 6 12 48 10 39 6 12 51 10 42 9 15 54 10 42 9 15 57 10 45 9 15 54 10 45 9 15 57 10 48 12 18 60 10 48 12 18 63 10 51 12 18 60 10 51 12 18 63 10 54 15 21 66 10 54 15 21 69 10 57 15 21 66 10 57 15 21 69 10 60 18 21 66 10 60 18 21 69 10 63 18 21 66 10 63 18 21 69 10 27 0 -24 -3 11 0 9 -3 -30 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 3 9 15 21 4 6 12 18 21 5 6 12 -18 21 6 6 12 -18 21 7 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 4 6 9 10 11 15 16 4 6 8 9 10 11 15 16 19 20 5 7 8 12 13 14 17 18 21 22 6 7 8 9 10 11 15 16 19 20 23 24 6 7 8 12 13 14 17 18 21 22 23 24 7 8 11 15 16 19 20 21 22 23 24 8 12 13 14 17 18 19 20 21 22 23 24 15 16 17 18 19 20 21 22 23 24 10 11 11 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 23 24 23 24 24 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 c2 c3 c3 c3 c3 c3 c3 ha ha ha 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 %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 %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 %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 1.30000000E+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