%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:55:05 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 6 9 8 19 9 29 11 0 0 80 1 8 9 11 7 11 6 6 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -4.48450803E+00 -4.48450803E+00 7.18687512E+00 7.18687512E+00 -5.32091160E-01 -1.58169564E+00 -9.45737370E-01 -1.21761409E+01 2.59303329E+00 2.59303329E+00 3.77201610E-01 3.77201610E-01 6.88802940E-01 6.88802940E-01 6.88802940E-01 9.11115000E-01 9.11115000E-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 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 2 3 4 4 5 5 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 7 6 12 6 7 4 1 1 1 1 4 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) 4.78400000E+02 3.44300000E+02 4.83100000E+02 3.42900000E+02 3.23500000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.34200000E+00 1.08800000E+00 1.51300000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.92000000E+01 4.82000000E+01 6.72000000E+01 6.38000000E+01 4.85000000E+01 6.86000000E+01 6.25000000E+01 4.70000000E+01 4.64000000E+01 5.18000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14029818E+00 2.11342010E+00 2.09387240E+00 2.10539158E+00 2.09457053E+00 2.02213934E+00 2.00032271E+00 1.92248100E+00 1.92073567E+00 2.02353560E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.80000000E+00 3.62500000E+00 0.00000000E+00 1.55555556E-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 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+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 8.82619071E+05 9.95480466E+05 9.44293233E+05 7.62451550E+04 8.59947003E+04 7.91627154E+04 5.71629601E+03 6.37148278E+04 7.18621074E+04 6.58473870E+04 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04 8.96776989E+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 6.53361429E+02 7.36907417E+02 8.01323529E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.85196588E+01 9.56748258E+01 1.07908863E+02 1.15327881E+02 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 1.36131731E+02 2.00642027E+01 1.81057616E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 3 27 2 6 30 4 9 33 4 15 36 7 15 39 7 15 42 7 18 45 7 18 48 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 21 3 9 21 3 12 18 5 15 18 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 30 2 3 9 33 2 6 0 24 5 9 3 27 5 12 0 24 5 12 3 27 5 12 18 45 8 12 18 48 8 15 18 45 9 15 18 48 9 18 15 36 9 18 15 39 9 18 15 42 9 21 6 30 10 21 9 33 10 36 15 39 11 36 15 42 11 39 15 42 11 45 18 48 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 21 1 0 12 3 3 0 12 18 4 3 9 21 1 3 12 18 4 6 0 12 3 6 21 9 6 9 3 12 3 12 18 15 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 27 2 0 12 18 45 3 0 12 18 48 3 24 0 12 3 2 3 12 18 45 3 3 12 18 48 3 6 21 9 33 1 9 21 6 30 1 12 0 6 30 2 12 3 9 33 2 12 18 15 36 4 12 18 15 39 4 12 18 15 42 4 24 0 12 18 2 18 12 3 27 2 24 0 6 21 2 21 9 3 27 2 24 0 6 30 2 27 3 9 33 2 36 15 18 45 5 36 15 18 48 5 39 15 18 45 5 39 15 18 48 5 42 15 18 45 5 42 15 18 48 5 24 0 -12 -6 6 9 12 -3 -27 6 0 30 -6 -21 6 3 33 -9 -21 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 21 9 1 0 12 -3 9 2 0 12 18 15 3 3 9 21 6 1 6 0 -12 3 2 3 12 18 15 3 6 0 12 18 2 9 3 12 18 2 12 0 6 21 2 12 3 -9 21 2 0 3 -12 -18 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 16 17 3 4 5 6 7 8 9 10 12 16 17 4 5 7 8 9 11 12 5 7 8 10 11 12 6 7 8 9 10 11 12 13 14 15 16 17 7 13 14 15 16 17 9 10 13 14 15 16 17 9 10 11 12 11 12 0 0 14 15 16 17 15 16 17 16 17 17 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 c3 c3 nb ha ha h4 h4 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.55000000E+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 7.90000000E-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