%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:08:16 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 6 10 6 22 6 34 7 0 0 81 1 6 6 7 6 9 12 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) 1.15492937E+01 -1.65640707E+00 -2.25956520E+00 -1.45413954E+00 -1.37760588E+00 -1.00113316E+01 -1.11447587E+01 6.23202660E-01 6.23202660E-01 6.23202660E-01 1.42862832E+00 1.42862832E+00 7.78092210E-01 7.78092210E-01 9.94937580E-01 9.94937580E-01 8.07976782E+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 10 11 10 11 4 3 4 3 2 3 2 3 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 2.00000000E-01 2.50000000E-01 1.80000000E-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 1.00000000E+00 2.00000000E+00 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 3.14159400E+00 3.14159400E+00 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 9 36 5 9 39 5 12 42 5 12 45 5 18 48 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 15 2 0 18 3 3 9 4 6 12 4 9 12 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 30 2 0 6 33 2 0 18 48 3 3 9 36 5 3 9 39 5 6 12 42 5 6 12 45 5 9 3 21 5 9 3 24 5 9 3 27 5 9 12 42 5 9 12 45 5 12 6 30 5 12 6 33 5 12 9 36 5 12 9 39 5 21 3 24 9 21 3 27 9 24 3 27 9 30 6 33 9 36 9 39 9 42 12 45 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 12 4 6 0 15 6 6 0 18 7 6 12 9 4 15 0 18 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 42 1 0 6 12 45 1 3 9 12 42 5 3 9 12 45 5 6 0 18 48 6 6 12 9 36 5 6 12 9 39 5 9 12 6 30 5 9 12 6 33 5 12 9 3 21 5 12 9 3 24 5 12 9 3 27 5 15 0 6 30 8 15 0 -6 30 9 15 0 6 33 8 15 0 -6 33 9 15 0 18 48 10 15 0 -18 48 6 18 0 6 30 7 18 0 6 33 7 21 3 9 36 11 21 3 9 39 11 24 3 9 36 11 24 3 9 39 11 27 3 9 36 11 27 3 9 39 11 30 6 12 42 11 30 6 12 45 11 33 6 12 42 11 33 6 12 45 11 36 9 12 42 11 36 9 12 45 11 39 9 12 42 11 39 9 12 45 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 9 1 3 9 12 6 2 3 9 -12 6 3 3 9 -12 6 4 15 0 6 12 7 18 0 6 12 7 18 0 -15 -6 12 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 5 6 7 11 12 15 16 17 3 4 5 8 9 10 13 14 15 16 4 5 6 7 11 12 13 14 15 16 17 5 8 9 10 11 12 13 14 15 16 6 7 8 9 10 11 12 13 14 15 16 7 11 12 17 11 12 17 9 10 13 14 10 13 14 13 14 12 15 16 15 16 14 15 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