%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:07:10 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 27 4 18 8 41 7 62 14 0 0 139 1 8 7 14 5 9 11 4 0 0 0 0 0 0 0 0 0 27 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -4.10001750E+00 -2.98845720E+00 -1.63271808E+00 -8.85603780E-01 -1.41587271E+00 -1.32658344E+00 -1.39036149E+00 -1.40858379E+00 -1.39582818E+00 2.01174192E+00 2.01174192E+00 2.14476471E+00 5.72180220E-01 5.72180220E-01 5.72180220E-01 8.14536810E-01 8.14536810E-01 6.79691790E-01 6.79691790E-01 7.30714230E-01 7.30714230E-01 6.86980710E-01 6.86980710E-01 7.16136390E-01 7.16136390E-01 7.05203010E-01 7.05203010E-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 1.00800000E+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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 10 12 12 12 13 11 10 2 1 2 4 3 2 3 2 3 2 3 2 3 2 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.89700000E+02 3.44300000E+02 3.28300000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.32400000E+00 1.08700000E+00 1.50800000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.43000000E+01 5.00000000E+01 6.37000000E+01 4.70000000E+01 6.32000000E+01 4.64000000E+01 4.57000000E+01 3.80000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.15408629E+00 2.11080210E+00 1.93661817E+00 1.92841512E+00 1.93085858E+00 1.92073567E+00 2.04727209E+00 2.05338075E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.15000000E+00 3.80000000E-01 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 6.65000000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 7.62451550E+04 8.59947003E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 3 33 2 6 36 5 6 39 5 6 42 5 9 45 5 9 48 5 12 51 5 12 54 5 15 57 5 15 60 5 18 63 5 18 66 5 21 69 5 21 72 5 24 75 5 24 78 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 9 3 6 12 4 9 15 4 12 18 4 15 21 4 18 24 4 21 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 33 2 3 0 27 2 3 0 30 2 3 9 45 4 3 9 48 4 6 12 51 6 6 12 54 6 9 3 33 7 9 15 57 6 9 15 60 6 12 6 36 6 12 6 39 6 12 6 42 6 12 18 63 6 12 18 66 6 15 9 45 6 15 9 48 6 15 21 69 6 15 21 72 6 18 12 51 6 18 12 54 6 18 24 75 6 18 24 78 6 21 15 57 6 21 15 60 6 21 24 75 6 21 24 78 6 24 18 63 6 24 18 66 6 24 21 69 6 24 21 72 6 27 0 30 8 36 6 39 9 36 6 42 9 39 6 42 9 45 9 48 9 51 12 54 9 57 15 60 9 63 18 66 9 69 21 72 9 75 24 78 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 3 9 15 3 6 12 18 5 9 15 21 5 12 18 24 5 15 21 24 5 18 24 21 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 45 2 0 3 -9 45 3 0 3 9 48 2 0 3 -9 48 3 3 9 15 57 4 3 9 15 60 4 6 12 18 63 8 6 12 18 66 8 27 0 3 9 9 30 0 3 9 9 9 15 21 69 8 9 15 21 72 8 12 18 24 75 8 12 18 24 78 8 15 9 3 33 1 15 21 24 75 8 15 21 24 78 8 18 12 6 36 8 18 12 6 39 8 18 12 6 42 8 18 24 21 69 8 18 24 21 72 8 21 15 9 45 8 21 15 9 48 8 21 24 18 63 8 21 24 18 66 8 24 18 12 51 8 24 18 12 54 8 24 21 15 57 8 24 21 15 60 8 27 0 3 33 9 30 0 3 33 9 33 3 9 45 1 33 3 9 48 1 36 6 12 51 10 36 6 12 54 10 39 6 12 51 10 39 6 12 54 10 42 6 12 51 10 42 6 12 54 10 45 9 15 57 10 45 9 15 60 10 48 9 15 57 10 48 9 15 60 10 51 12 18 63 10 51 12 18 66 10 54 12 18 63 10 54 12 18 66 10 57 15 21 69 10 57 15 21 72 10 60 15 21 69 10 60 15 21 72 10 63 18 24 75 10 63 18 24 78 10 66 18 24 75 10 66 18 24 78 10 69 21 24 75 10 69 21 24 78 10 72 21 24 75 10 72 21 24 78 10 30 0 -27 -3 11 0 9 -3 -33 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 3 9 15 21 4 6 12 18 24 5 6 12 -18 24 6 6 12 -18 24 7 9 15 21 24 5 9 15 -21 24 6 9 15 -21 24 7 12 18 24 21 5 12 18 -24 21 6 12 18 -24 21 7 15 21 24 18 5 15 21 -24 18 6 15 21 -24 18 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 4 6 10 11 12 16 17 4 6 8 10 11 12 16 17 20 21 5 7 9 13 14 15 18 19 22 23 6 8 9 10 11 12 16 17 20 21 24 25 7 8 9 13 14 15 18 19 22 23 26 27 7 8 9 12 16 17 20 21 24 25 26 27 8 9 13 14 15 18 19 22 23 24 25 26 27 9 16 17 20 21 22 23 24 25 26 27 18 19 20 21 22 23 24 25 26 27 11 12 12 16 17 14 15 18 19 15 18 19 18 19 17 20 21 20 21 19 22 23 22 23 21 24 25 24 25 23 26 27 26 27 25 26 27 26 27 27 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c2 c2 c3 c3 c3 c3 c3 c3 c3 ha ha ha hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc %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 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 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 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 1.30000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01