%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:54:19 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 6 10 6 21 7 34 5 0 0 81 1 6 7 5 6 9 9 6 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) 1.16057829E+01 -1.70378505E+00 -1.70378505E+00 -2.23952067E+00 -1.08058239E+00 -1.00204428E+01 -1.11429365E+01 7.23425310E-01 7.23425310E-01 7.23425310E-01 7.23425310E-01 7.23425310E-01 7.23425310E-01 1.41951717E+00 1.41951717E+00 1.04413779E+00 8.06336775E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 11 13 11 4 3 3 2 1 3 2 1 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) 3.28300000E+02 6.48000000E+02 4.66400000E+02 3.03100000E+02 3.37300000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.30600000E+00 1.53500000E+00 1.09200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38000000E+01 4.72000000E+01 5.12000000E+01 6.32000000E+01 4.64000000E+01 6.80000000E+01 6.98000000E+01 7.74000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92911325E+00 1.91427794E+00 1.87396082E+00 1.93085858E+00 1.92073567E+00 2.14867576E+00 1.95826026E+00 2.14466150E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 1.60000000E-01 2.30000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.90000000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 5.74393458E+05 6.47841731E+05 3.79876399E+05 7.01803794E+05 7.91544157E+05 4.71003287E+05 5.81803229E+05 8.61541883E+04 9.71708117E+04 5.44261042E+04 6.82786631E+04 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 5.55666448E+02 6.26720080E+02 5.64885984E+02 6.14502845E+02 6.93079947E+02 6.29300710E+02 6.99746810E+02 1.12529845E+02 1.26919150E+02 1.11805549E+02 1.25287818E+02 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) 3 21 5 3 24 5 3 27 5 6 30 5 6 33 5 6 36 5 9 39 5 9 42 5 12 45 5 18 48 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 0 15 2 0 18 3 3 12 4 6 12 4 9 12 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 39 2 0 9 42 2 0 18 48 3 3 12 45 5 6 12 45 5 9 12 45 5 12 3 21 5 12 3 24 5 12 3 27 5 12 6 30 5 12 6 33 5 12 6 36 5 12 9 39 5 12 9 42 5 21 3 24 9 21 3 27 9 24 3 27 9 30 6 33 9 30 6 36 9 33 6 36 9 39 9 42 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 12 1 3 12 6 4 3 12 9 4 6 12 9 4 9 0 15 6 9 0 18 7 15 0 18 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 12 45 1 3 12 6 30 2 3 12 6 33 2 3 12 6 36 2 3 12 9 39 2 3 12 9 42 2 6 12 3 21 2 6 12 3 24 2 6 12 3 27 2 6 12 9 39 2 6 12 9 42 2 9 0 18 48 3 9 12 3 21 2 9 12 3 24 2 9 12 3 27 2 9 12 6 30 2 9 12 6 33 2 9 12 6 36 2 15 0 9 39 5 15 0 -9 39 6 15 0 9 42 5 15 0 -9 42 6 15 0 18 48 7 15 0 -18 48 3 18 0 9 39 4 18 0 9 42 4 21 3 12 45 8 24 3 12 45 8 27 3 12 45 8 30 6 12 45 8 33 6 12 45 8 36 6 12 45 8 39 9 12 45 8 42 9 12 45 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 12 3 1 0 9 12 6 1 15 0 9 12 4 18 0 9 12 4 18 0 -15 -9 9 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 14 15 16 17 3 4 5 8 9 10 11 12 13 14 15 16 4 5 8 9 10 11 12 13 14 15 16 5 6 7 8 9 10 11 12 13 14 15 16 17 6 7 8 9 10 11 12 13 14 15 16 7 14 15 17 14 15 17 9 10 16 10 16 16 12 13 16 13 16 16 15 16 16 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) c c3 c3 c3 c3 o oh hc hc 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 %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 1.50000000E+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 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 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