%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:54:03 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 7 8 9 15 11 23 14 0 0 76 1 9 11 14 7 8 4 7 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -1.09698246E+00 -4.52095263E+00 -3.91050558E+00 -3.84672753E+00 2.84085657E+00 2.86090110E+00 2.12654241E+00 -9.08017209E+00 -5.95140318E+00 2.44178820E+00 2.45089935E+00 2.63494458E+00 2.93014584E+00 8.14536810E-01 8.14536810E-01 8.14536810E-01 7.67341053E+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 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 4 5 5 5 5 6 6 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 9 9 7 9 4 3 5 2 1 1 1 2 1 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 3.86100000E+02 3.72400000E+02 3.01500000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36200000E+00 1.37300000E+00 1.43900000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.98000000E+01 6.98000000E+01 4.89000000E+01 6.24000000E+01 5.08000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09334880E+00 2.08043336E+00 1.91061275E+00 2.05250808E+00 1.89926811E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 3.83333333E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+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 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 5.57281136E+05 6.28541240E+05 4.58874091E+05 3.61397723E+05 7.62451550E+04 8.59947003E+04 6.00750218E+04 4.68711055E+04 5.71629601E+03 6.01816484E+04 6.78771368E+04 4.66922514E+04 3.63097246E+04 4.33325458E+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 5.19163331E+02 5.85549272E+02 5.89183300E+02 4.95732238E+02 1.04660679E+02 1.18043746E+02 1.16187983E+02 9.73010751E+01 1.85196588E+01 9.40505980E+01 1.06076943E+02 1.03606917E+02 8.66220817E+01 1.63092814E+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 27 2 3 30 2 6 33 2 9 36 2 18 39 6 18 42 6 18 45 6 21 48 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 12 1 6 15 1 9 12 1 9 15 1 12 21 3 15 24 4 18 24 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 6 33 2 3 0 27 2 6 0 27 2 12 3 30 2 12 9 36 2 12 21 48 5 15 6 33 2 15 9 36 2 24 18 39 7 24 18 42 7 24 18 45 7 39 18 42 8 39 18 45 8 42 18 45 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 6 15 1 3 0 6 1 3 12 9 1 3 12 21 3 6 15 9 1 6 15 24 4 9 12 21 3 9 15 24 4 12 9 15 1 15 24 18 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 6 33 1 3 12 9 36 1 3 12 21 48 2 6 0 3 30 1 6 15 9 36 1 9 12 3 30 1 9 12 21 48 2 9 15 6 33 1 27 0 3 12 1 27 0 6 15 1 15 24 18 39 3 15 24 18 42 3 15 24 18 45 3 21 12 3 30 1 21 12 9 36 1 24 15 6 33 1 24 15 9 36 1 27 0 3 30 1 27 0 6 33 1 27 0 -6 -3 4 0 12 -3 -30 4 0 15 -6 -33 4 12 15 -9 -36 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 9 1 0 3 12 21 1 0 6 -15 9 1 0 6 15 24 1 3 0 6 15 1 3 12 -9 15 1 6 0 3 12 1 6 15 -9 12 1 6 15 24 18 2 9 15 24 18 2 12 9 15 24 1 15 9 12 21 1 3 9 -12 -21 4 6 9 -15 -24 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 11 12 3 4 5 6 8 10 11 12 13 17 4 5 6 7 9 10 11 12 13 5 6 7 8 9 11 12 13 17 6 8 9 10 11 13 17 7 8 9 10 12 13 14 15 16 9 14 15 16 11 13 17 12 13 14 15 16 11 12 0 0 0 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) ca ca ca ca ca ca c3 oh os ha ha ha ha h1 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 %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 1.70000000E+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 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 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