%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:55:40 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 22 6 12 10 25 12 41 15 0 0 110 1 10 12 15 7 10 7 6 0 0 0 0 0 0 0 0 0 22 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 %FLAG CHARGE %FORMAT(5E16.8) -1.68009606E+00 -1.68009606E+00 -3.33285867E+00 -3.33285867E+00 -1.84227453E+00 2.18485377E+00 -1.65458484E+00 -7.34358690E-01 -1.34116128E+00 -9.11297223E+00 2.43632151E+00 2.43632151E+00 2.56569984E+00 2.56569984E+00 6.04980360E-01 6.04980360E-01 6.04980360E-01 8.16359040E-01 8.16359040E-01 7.23425310E-01 7.23425310E-01 7.62785478E+00 %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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 3 4 4 4 4 5 5 5 5 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 9 8 12 6 9 10 7 3 1 1 1 1 4 3 2 3 2 1 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) 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.86100000E+02 3.03100000E+02 3.37300000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.36200000E+00 1.53500000E+00 1.09200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.98000000E+01 6.25000000E+01 4.70000000E+01 4.89000000E+01 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.09334880E+00 2.00032271E+00 1.92248100E+00 1.91061275E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 9.00000000E-01 1.55555556E-01 1.60000000E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 7.01803794E+05 7.91544157E+05 5.81803229E+05 7.62451550E+04 8.59947003E+04 6.00750218E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.82786631E+04 6.55825601E+03 7.51607703E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.14502845E+02 6.93079947E+02 6.99746810E+02 1.04660679E+02 1.18043746E+02 1.16187983E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 1.25287818E+02 2.00642027E+01 2.17257828E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 3 33 2 6 36 2 9 39 2 18 42 6 18 45 6 18 48 6 21 51 6 21 54 6 24 57 6 24 60 6 27 63 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 15 1 9 15 1 12 21 3 15 27 4 18 24 5 21 24 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 36 2 3 9 39 2 6 0 30 2 9 3 33 2 12 0 30 2 12 3 33 2 12 21 51 6 12 21 54 6 15 6 36 2 15 9 39 2 15 27 63 7 18 24 57 9 18 24 60 9 21 24 57 9 21 24 60 9 24 18 42 9 24 18 45 9 24 18 48 9 24 21 51 9 24 21 54 9 42 18 45 10 42 18 48 10 45 18 48 10 51 21 54 10 57 24 60 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 12 3 1 0 12 21 3 3 9 15 1 3 12 21 3 6 0 12 1 6 15 9 1 6 15 27 4 9 3 12 1 9 15 27 4 12 21 24 5 18 24 21 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 33 1 0 12 21 51 2 0 12 21 54 2 30 0 12 3 1 3 12 21 51 2 3 12 21 54 2 6 15 9 39 1 6 15 27 63 3 9 15 6 36 1 9 15 27 63 3 12 0 6 36 1 12 3 9 39 1 12 21 24 57 4 12 21 24 60 4 30 0 6 15 1 15 9 3 33 1 18 24 21 51 5 18 24 21 54 5 30 0 12 21 1 21 12 3 33 1 21 24 18 42 5 21 24 18 45 5 21 24 18 48 5 27 15 6 36 1 27 15 9 39 1 30 0 6 36 1 33 3 9 39 1 42 18 24 57 6 42 18 24 60 6 45 18 24 57 6 45 18 24 60 6 48 18 24 57 6 48 18 24 60 6 51 21 24 57 6 51 21 24 60 6 54 21 24 57 6 54 21 24 60 6 30 0 -12 -6 7 9 12 -3 -33 7 0 15 -6 -36 7 3 15 -9 -39 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 27 1 0 12 -3 9 1 0 12 21 24 2 3 9 15 6 1 3 9 15 27 1 6 0 -12 3 1 3 12 21 24 2 6 0 12 21 1 9 3 12 21 1 12 0 6 15 1 12 3 -9 15 1 12 21 24 18 4 0 3 -12 -21 7 6 9 -15 -27 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 11 12 13 18 19 3 4 5 6 8 9 10 11 12 14 18 19 4 5 6 8 10 11 13 14 22 5 6 8 10 12 13 14 22 6 7 8 9 11 12 13 14 18 19 20 21 10 11 12 13 14 22 8 9 15 16 17 18 19 20 21 9 11 12 15 16 17 18 19 20 21 15 16 17 18 19 20 21 13 14 22 13 14 0 0 16 17 20 21 17 20 21 20 21 19 20 21 20 21 21 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca c3 c3 c3 oh ha ha ha ha hc hc hc hc hc hc hc ho %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 %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 %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 %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 8.00000000E-01 %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