%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:02:24 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 21 5 14 6 31 6 45 11 0 0 106 1 6 6 11 5 7 8 5 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.64729592E+00 -1.62542916E+00 -1.41587271E+00 -1.39218372E+00 -1.97347509E+00 2.61125559E+00 -1.09862247E+01 5.95869210E-01 5.95869210E-01 5.95869210E-01 6.45069420E-01 6.45069420E-01 6.45069420E-01 7.50758760E-01 7.50758760E-01 8.71025940E-01 8.71025940E-01 8.45514720E-01 8.45514720E-01 5.12046630E-01 7.26158655E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 12 12 13 12 6 4 3 2 4 3 2 3 2 2 1 2 1 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) 3.03100000E+02 3.37300000E+02 3.14100000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.77000000E+01 4.64000000E+01 4.71000000E+01 5.10000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90991462E+00 1.92108473E+00 1.88774893E+00 1.91776860E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 2.50000000E-01 1.50000000E-01 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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) 1.04308023E+06 7.91544157E+05 5.81803229E+05 9.71708117E+04 6.82786631E+04 7.51607703E+03 6.78771368E+04 4.66922514E+04 4.98586848E+03 3.25969625E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.93079947E+02 6.99746810E+02 1.26919150E+02 1.25287818E+02 2.17257828E+01 1.06076943E+02 1.03606917E+02 1.76949863E+01 1.43076527E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 2 3 33 2 3 36 2 6 39 2 6 42 2 9 45 2 9 48 2 12 51 2 12 54 2 15 57 4 18 60 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 39 2 0 6 42 2 3 9 45 2 3 9 48 2 6 0 21 2 6 0 24 2 6 0 27 2 6 12 51 2 6 12 54 2 9 3 30 2 9 3 33 2 9 3 36 2 9 15 57 4 12 6 39 2 12 6 42 2 12 15 57 4 15 9 45 2 15 9 48 2 15 12 51 2 15 12 54 2 15 18 60 5 18 15 57 6 21 0 24 7 21 0 27 7 24 0 27 7 30 3 33 7 30 3 36 7 33 3 36 7 39 6 42 7 45 9 48 7 51 12 54 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 18 3 12 15 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 51 4 0 6 12 54 4 3 9 15 57 5 6 12 15 57 5 9 15 12 51 4 9 15 12 54 4 9 15 18 60 6 9 15 -18 60 4 21 0 6 12 4 24 0 6 12 4 27 0 6 12 4 12 15 9 45 4 12 15 9 48 4 12 15 18 60 6 12 15 -18 60 4 15 9 3 30 4 15 9 3 33 4 15 9 3 36 4 15 12 6 39 4 15 12 6 42 4 18 15 9 45 6 18 15 9 48 6 18 15 12 51 6 18 15 12 54 6 21 0 6 39 7 21 0 6 42 7 24 0 6 39 7 24 0 6 42 7 27 0 6 39 7 27 0 6 42 7 30 3 9 45 7 30 3 9 48 7 33 3 9 45 7 33 3 9 48 7 36 3 9 45 7 36 3 9 48 7 39 6 12 51 7 39 6 12 54 7 42 6 12 51 7 42 6 12 54 7 45 9 15 57 5 48 9 15 57 5 51 12 15 57 5 54 12 15 57 5 57 15 18 60 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 15 1 0 6 -12 15 2 0 6 -12 15 3 3 9 15 12 1 3 9 -15 12 2 3 9 -15 12 3 3 9 15 18 5 6 12 15 9 1 6 12 -15 9 2 6 12 -15 9 3 6 12 15 18 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 6 8 9 10 14 15 18 19 4 5 6 7 11 12 13 16 17 20 4 5 6 7 8 9 10 14 15 18 19 20 5 6 7 11 12 13 16 17 18 19 20 21 6 7 8 9 10 14 15 16 17 18 19 20 21 7 11 12 13 14 15 16 17 18 19 20 21 16 17 18 19 20 21 9 10 14 15 10 14 15 14 15 12 13 16 17 13 16 17 16 17 15 18 19 18 19 17 20 20 19 20 20 21 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 c3 c3 c3 c3 oh hc hc hc hc hc hc hc hc hc hc hc hc h1 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 %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 %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 %FLAG RADII %FORMAT(5E16.8) 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 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 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