%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:55:23 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 18 7 9 9 17 11 26 14 0 0 80 1 9 11 14 7 9 5 7 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 N1 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -2.85543441E+00 -2.85543441E+00 -2.59667775E+00 -2.59667775E+00 1.86596352E+00 1.51791759E+00 2.16116478E+00 -1.48365967E+01 -6.01335900E+00 2.42721036E+00 2.42721036E+00 2.58209991E+00 2.58209991E+00 7.43469840E-01 7.43469840E-01 7.43469840E-01 6.97914090E+00 6.97914090E+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 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 9 8 8 9 4 4 5 1 1 1 1 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %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 4.49000000E+02 3.72400000E+02 3.01500000E+02 3.35900000E+02 4.01200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36400000E+00 1.37300000E+00 1.43900000E+00 1.09300000E+00 1.01400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.93000000E+01 6.98000000E+01 4.96000000E+01 6.24000000E+01 5.08000000E+01 3.92000000E+01 4.01000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09666493E+00 2.08043336E+00 1.98601101E+00 2.05250808E+00 1.89926811E+00 1.91200902E+00 1.99718112E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.05000000E+00 9.00000000E-01 3.83333333E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+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 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 5.57281136E+05 6.28541240E+05 5.89818288E+05 3.61397723E+05 7.62451550E+04 8.59947003E+04 7.91627154E+04 4.68711055E+04 5.71629601E+03 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.63097246E+04 4.33325458E+03 3.25969625E+03 2.27577561E+03 2.56678134E+03 2.12601181E+03 1.03954408E+03 8.90987508E+01 5.94667300E+01 1.39982777E-01 %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 5.19163331E+02 5.85549272E+02 6.33305958E+02 4.95732238E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 9.73010751E+01 1.85196588E+01 9.40505980E+01 1.06076943E+02 1.13252061E+02 8.66220817E+01 1.63092814E+01 1.43076527E+01 1.82891803E+01 2.06278363E+01 2.09604198E+01 1.46567808E+01 2.33864085E+00 1.93248820E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 9 36 2 18 39 6 18 42 6 18 45 6 21 48 7 21 51 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 24 4 18 24 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 33 2 3 9 36 2 6 0 27 2 9 3 30 2 12 0 27 2 12 3 30 2 12 21 48 5 12 21 51 5 15 6 33 2 15 9 36 2 24 18 39 7 24 18 42 7 24 18 45 7 39 18 42 8 39 18 45 8 42 18 45 8 48 21 51 9 %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 24 4 9 3 12 1 9 15 24 4 15 24 18 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 30 1 0 12 21 48 2 0 12 21 51 2 27 0 12 3 1 3 12 21 48 2 3 12 21 51 2 6 15 9 36 1 9 15 6 33 1 12 0 6 33 1 12 3 9 36 1 27 0 6 15 1 15 9 3 30 1 15 24 18 39 4 15 24 18 42 4 15 24 18 45 4 27 0 12 21 1 21 12 3 30 1 24 15 6 33 1 24 15 9 36 1 27 0 6 33 1 30 3 9 36 1 27 0 -12 -6 5 9 12 -3 -30 5 0 15 -6 -33 5 3 15 -9 -36 5 12 48 -21 -51 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 24 1 0 12 -3 9 1 3 9 15 6 1 3 9 15 24 1 6 0 -12 3 1 6 0 12 21 1 6 15 24 18 3 9 3 12 21 1 9 15 24 18 3 12 0 6 15 1 12 3 -9 15 1 0 3 -12 -21 5 6 9 -15 -24 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 11 12 17 18 3 4 5 6 8 9 10 11 13 17 18 4 5 6 7 8 9 10 12 13 5 6 7 8 9 11 12 13 6 8 10 11 12 13 17 18 7 9 10 11 12 13 14 15 16 9 14 15 16 10 11 17 18 12 13 14 15 16 12 13 0 0 15 16 16 0 18 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 nh os ha ha ha ha h1 h1 h1 hn hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+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 %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 8.50000000E-01