%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:54:41 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 22 7 12 10 26 11 45 13 0 0 110 1 10 11 13 8 13 8 7 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -2.39441022E+00 -2.32516548E+00 -2.32516548E+00 -2.33609886E+00 -2.33609886E+00 -1.33205013E+00 -8.12714580E-01 -1.92609711E+00 2.39258799E+00 -1.09643579E+01 2.39076576E+00 2.39258799E+00 2.39258799E+00 2.40716583E+00 2.40716583E+00 9.16581690E-01 9.16581690E-01 9.07470540E-01 9.07470540E-01 7.12491930E-01 7.12491930E-01 7.29074223E+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 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 3 4 4 4 4 4 5 5 5 5 6 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 10 9 11 11 9 8 5 2 1 1 1 1 3 2 3 2 2 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 3.23500000E+02 3.03100000E+02 3.37300000E+02 3.14100000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.53500000E+00 1.09200000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.25000000E+01 4.70000000E+01 6.32000000E+01 4.64000000E+01 6.77000000E+01 4.64000000E+01 4.71000000E+01 5.10000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.00032271E+00 1.92248100E+00 1.93085858E+00 1.92073567E+00 1.90991462E+00 1.92108473E+00 1.88774893E+00 1.91776860E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.55555556E-01 2.50000000E-01 1.60000000E-01 1.50000000E-01 1.66666667E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 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 6.01816484E+04 6.78771368E+04 4.66922514E+04 4.33325458E+03 4.98586848E+03 3.25969625E+03 0.00000000E+00 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 9.40505980E+01 1.06076943E+02 1.03606917E+02 1.63092814E+01 1.76949863E+01 1.43076527E+01 0.00000000E+00 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 30 2 3 33 2 6 36 2 9 39 2 12 42 2 18 45 5 18 48 5 21 51 5 21 54 5 24 57 7 24 60 7 27 63 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 18 3 18 21 4 21 24 4 24 27 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 33 2 0 6 36 2 3 0 30 2 3 9 39 2 6 0 30 2 6 12 42 2 9 3 33 2 12 6 36 2 15 9 39 2 15 12 42 2 15 18 45 5 15 18 48 5 18 21 51 7 18 21 54 7 21 18 45 7 21 18 48 7 21 24 57 9 21 24 60 9 24 21 51 7 24 21 54 7 24 27 63 10 27 24 57 11 27 24 60 11 45 18 48 12 51 21 54 12 57 24 60 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 18 3 12 15 18 3 15 18 21 4 18 21 24 6 21 24 27 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 39 1 0 6 12 42 1 3 0 6 36 1 6 0 3 33 1 30 0 3 9 1 9 15 12 42 1 9 15 18 45 2 9 15 18 48 2 30 0 6 12 1 12 15 9 39 1 12 15 18 45 2 12 15 18 48 2 15 9 3 33 1 15 12 6 36 1 15 18 21 51 3 15 18 21 54 3 18 15 9 39 1 18 15 12 42 1 18 21 24 57 3 18 21 24 60 3 21 24 27 63 4 21 24 -27 63 5 24 21 18 45 5 24 21 18 48 5 27 24 21 51 4 27 24 21 54 4 30 0 3 33 1 30 0 6 36 1 33 3 9 39 1 36 6 12 42 1 45 18 21 51 6 45 18 21 54 6 48 18 21 51 6 48 18 21 54 6 51 21 24 57 3 51 21 24 60 3 54 21 24 57 3 54 21 24 60 3 57 24 27 63 7 60 24 27 63 7 30 0 -6 -3 8 0 9 -3 -33 8 0 12 -6 -36 8 3 15 -9 -39 8 6 15 -12 -42 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 18 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 18 1 9 15 18 21 2 12 15 18 21 2 15 18 21 24 3 18 21 24 27 3 9 12 -15 -18 8 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 11 12 13 14 15 3 4 5 6 7 11 12 13 14 4 5 6 7 11 12 13 15 5 6 7 8 11 12 14 15 16 17 6 7 8 11 13 14 15 16 17 7 8 9 12 13 14 15 16 17 18 19 8 9 10 14 15 16 17 18 19 20 21 9 10 16 17 18 19 20 21 22 10 16 17 18 19 20 21 22 18 19 20 21 22 12 13 14 15 0 0 17 18 19 18 19 19 20 21 20 21 21 22 22 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 oh ha ha ha ha ha hc hc hc hc h1 h1 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 %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 %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 %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 1.50000000E+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 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 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