%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:14 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 22 6 11 11 22 14 33 19 0 0 104 1 11 14 19 7 10 5 7 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 N1 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) -2.09374227E+00 -2.46183273E+00 -2.46183273E+00 -1.76027418E+00 -1.76027418E+00 -2.37618792E+00 1.22180522E+01 1.53796212E+00 1.53796212E+00 -8.79043752E+00 -1.08258684E+01 2.45272158E+00 2.48734395E+00 2.48734395E+00 2.61307782E+00 2.61307782E+00 7.63514370E-01 7.63514370E-01 7.63514370E-01 7.63514370E-01 7.63514370E-01 7.63514370E-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 1.20100000E+01 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 5 6 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 9 8 9 12 9 8 7 1 2 1 1 1 1 2 1 1 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 3.49700000E+02 4.78200000E+02 6.48000000E+02 3.30600000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.34500000E+00 1.21400000E+00 1.46000000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.46000000E+01 6.94000000E+01 6.87000000E+01 6.39000000E+01 6.40000000E+01 7.58000000E+01 4.98000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 1.95529320E+00 2.15443535E+00 2.11795796E+00 1.96559065E+00 2.12982620E+00 1.90799476E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 2.50000000E+00 0.00000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+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 %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 5.74393458E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05 7.62451550E+04 8.59947003E+04 7.91627154E+04 4.77908183E+04 5.71629601E+03 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.69471530E+04 4.33325458E+03 3.25969625E+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 5.55666448E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.03580945E+02 1.85196588E+01 9.40505980E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 1.63092814E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 3 36 2 6 39 2 9 42 2 12 45 2 21 48 7 21 51 7 21 54 7 24 57 7 24 60 7 24 63 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 18 3 18 27 4 18 30 5 21 27 6 24 27 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 0 6 39 2 3 0 33 2 3 9 42 2 6 0 33 2 6 12 45 2 9 3 36 2 12 6 39 2 15 9 42 2 15 12 45 2 27 21 48 9 27 21 51 9 27 21 54 9 27 24 57 9 27 24 60 9 27 24 63 9 48 21 51 10 48 21 54 10 51 21 54 10 57 24 60 10 57 24 63 10 60 24 63 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 18 3 12 15 18 3 15 18 27 4 15 18 30 5 18 27 21 6 18 27 24 6 21 27 24 7 27 18 30 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 42 1 0 6 12 45 1 3 0 6 39 1 6 0 3 36 1 33 0 3 9 1 9 15 12 45 1 33 0 6 12 1 12 15 9 42 1 15 9 3 36 1 15 12 6 39 1 18 15 9 42 1 18 15 12 45 1 18 27 21 48 3 18 27 21 51 3 18 27 21 54 3 18 27 24 57 3 18 27 24 60 3 18 27 24 63 3 21 27 24 57 3 21 27 24 60 3 21 27 24 63 3 24 27 21 48 3 24 27 21 51 3 24 27 21 54 3 33 0 3 36 1 33 0 6 39 1 36 3 9 42 1 39 6 12 45 1 33 0 -6 -3 4 0 9 -3 -36 4 0 12 -6 -39 4 3 15 -9 -42 4 6 15 -12 -45 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 18 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 18 1 9 15 18 27 1 9 15 18 30 1 12 15 18 27 1 12 15 18 30 1 15 18 27 21 2 15 18 27 24 2 21 27 18 30 2 24 27 18 30 2 18 9 -15 -12 4 15 27 -18 -30 5 18 21 -27 -24 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 12 13 14 15 16 3 4 5 6 7 12 13 14 15 4 5 6 7 12 13 14 16 5 6 7 10 11 12 13 15 16 6 7 10 11 12 14 15 16 7 8 9 10 11 13 14 15 16 8 9 10 11 15 16 17 18 19 20 21 22 9 10 11 17 18 19 20 21 22 10 11 17 18 19 20 21 22 11 17 18 19 20 21 22 0 13 14 15 16 0 0 18 19 19 0 21 22 22 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 c c3 c3 n o ha ha ha ha ha h1 h1 h1 h1 h1 h1 %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 1.55000000E+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 %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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01