%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:55:48 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 25 6 14 11 27 16 47 18 0 0 130 1 11 16 18 7 9 6 6 0 0 0 0 0 0 0 0 0 25 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.68920721E+00 -1.68920721E+00 -3.35836989E+00 -3.35836989E+00 -1.63636254E+00 2.17938708E+00 -1.50880644E+00 -1.50880644E+00 -1.50880644E+00 -2.73334500E-01 -9.10932777E+00 2.45818827E+00 2.45818827E+00 2.55658869E+00 2.55658869E+00 6.45069420E-01 6.45069420E-01 6.45069420E-01 6.45069420E-01 6.45069420E-01 6.45069420E-01 6.45069420E-01 6.45069420E-01 6.45069420E-01 7.62238809E+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 1.20100000E+01 1.20100000E+01 1.20100000E+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 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 2 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 9 8 18 6 12 11 10 11 3 1 1 1 1 2 1 1 2 1 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) 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.86100000E+02 3.03100000E+02 3.37300000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.36200000E+00 1.53500000E+00 1.09200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.98000000E+01 6.25000000E+01 4.89000000E+01 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.09334880E+00 2.00032271E+00 1.91061275E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 9.00000000E-01 1.55555556E-01 1.60000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 7.01803794E+05 7.91544157E+05 5.81803229E+05 7.62451550E+04 8.59947003E+04 6.00750218E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.82786631E+04 6.55825601E+03 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 6.14502845E+02 6.93079947E+02 6.99746810E+02 1.04660679E+02 1.18043746E+02 1.16187983E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 1.25287818E+02 2.00642027E+01 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) 0 33 2 3 36 2 6 39 2 9 42 2 18 45 6 18 48 6 18 51 6 21 54 6 21 57 6 21 60 6 24 63 6 24 66 6 24 69 6 30 72 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 27 3 15 30 4 18 27 5 21 27 5 24 27 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 39 2 3 9 42 2 6 0 33 2 9 3 36 2 12 0 33 2 12 3 36 2 15 6 39 2 15 9 42 2 15 30 72 6 27 18 45 8 27 18 48 8 27 18 51 8 27 21 54 8 27 21 57 8 27 21 60 8 27 24 63 8 27 24 66 8 27 24 69 8 45 18 48 9 45 18 51 9 48 18 51 9 54 21 57 9 54 21 60 9 57 21 60 9 63 24 66 9 63 24 69 9 66 24 69 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 12 3 1 0 12 27 3 3 9 15 1 3 12 27 3 6 0 12 1 6 15 9 1 6 15 30 4 9 3 12 1 9 15 30 4 12 27 18 5 12 27 21 5 12 27 24 5 18 27 21 7 18 27 24 7 21 27 24 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 36 1 33 0 12 3 1 6 15 9 42 1 6 15 30 72 3 9 15 6 39 1 9 15 30 72 3 12 0 6 39 1 12 3 9 42 1 12 27 18 45 4 12 27 18 48 4 12 27 18 51 4 12 27 21 54 4 12 27 21 57 4 12 27 21 60 4 12 27 24 63 4 12 27 24 66 4 12 27 24 69 4 33 0 6 15 1 15 9 3 36 1 18 27 21 54 5 18 27 21 57 5 18 27 21 60 5 18 27 24 63 5 18 27 24 66 5 18 27 24 69 5 21 27 18 45 5 21 27 18 48 5 21 27 18 51 5 21 27 24 63 5 21 27 24 66 5 21 27 24 69 5 24 27 18 45 5 24 27 18 48 5 24 27 18 51 5 24 27 21 54 5 24 27 21 57 5 24 27 21 60 5 33 0 12 27 1 27 12 3 36 1 30 15 6 39 1 30 15 9 42 1 33 0 6 39 1 36 3 9 42 1 33 0 -12 -6 6 9 12 -3 -36 6 0 15 -6 -39 6 3 15 -9 -42 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 30 1 0 12 -3 9 1 0 12 27 18 2 0 12 27 21 2 0 12 27 24 2 3 9 15 6 1 3 9 15 30 1 6 0 -12 3 1 3 12 27 18 2 3 12 27 21 2 3 12 27 24 2 6 0 12 27 1 9 3 12 27 1 12 0 6 15 1 12 3 -9 15 1 0 3 -12 -27 6 6 9 -15 -30 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 3 4 5 6 7 8 9 10 11 12 13 15 4 5 6 10 11 12 14 15 25 5 6 10 11 13 14 15 25 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 11 12 13 14 15 25 8 9 10 16 17 18 19 20 21 22 23 24 9 10 16 17 18 19 20 21 22 23 24 10 16 17 18 19 20 21 22 23 24 12 13 16 17 18 19 20 21 22 23 24 14 15 25 14 15 0 0 17 18 18 0 20 21 21 0 23 24 24 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) ca ca ca ca ca ca c3 c3 c3 c3 oh ha ha ha ha 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 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 %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 %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 1.70000000E+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 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 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