%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:08:57 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 26 2 10 19 20 28 44 48 0 0 147 1 19 28 48 2 2 2 2 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.31969879E+00 -2.31969879E+00 -2.07551997E+00 -2.07551997E+00 -2.07551997E+00 -2.07551997E+00 -1.98440847E+00 -1.98440847E+00 -1.98440847E+00 -1.98440847E+00 -7.10669700E-01 -7.10669700E-01 -7.10669700E-01 -7.10669700E-01 -2.80623420E-01 -2.80623420E-01 2.42356590E+00 2.42356590E+00 2.43449928E+00 2.43449928E+00 2.43449928E+00 2.43449928E+00 2.42356590E+00 2.42356590E+00 2.42356590E+00 2.42356590E+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 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 11 10 11 10 9 9 8 8 9 8 7 6 5 4 2 2 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %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 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.62451550E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04660679E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 48 2 3 51 2 6 54 2 9 57 2 12 60 2 15 63 2 18 66 2 21 69 2 24 72 2 27 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 9 1 3 12 1 3 15 1 6 30 1 9 33 1 12 36 1 15 39 1 18 24 1 18 30 1 21 27 1 21 33 1 24 36 1 27 39 1 30 42 1 33 42 1 36 45 1 39 45 1 42 45 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 54 2 0 9 57 2 3 12 60 2 3 15 63 2 6 0 48 2 9 0 48 2 12 3 51 2 15 3 51 2 18 24 72 2 21 27 75 2 24 18 66 2 27 21 69 2 30 6 54 2 30 18 66 2 33 9 57 2 33 21 69 2 36 12 60 2 36 24 72 2 39 15 63 2 39 27 75 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 30 1 0 9 33 1 3 12 36 1 3 15 39 1 6 0 9 1 6 30 18 1 6 30 42 1 9 33 21 1 9 33 42 1 12 3 15 1 12 36 24 1 12 36 45 1 15 39 27 1 15 39 45 1 18 24 36 1 18 30 42 1 21 27 39 1 21 33 42 1 24 18 30 1 24 36 45 1 27 21 33 1 27 39 45 1 30 42 33 1 30 42 45 1 33 42 45 1 36 45 39 1 36 45 42 1 39 45 42 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 6 0 9 57 1 6 30 18 66 1 9 0 6 54 1 9 33 21 69 1 12 3 15 63 1 12 36 24 72 1 15 3 12 60 1 15 39 27 75 1 18 30 6 54 1 21 33 9 57 1 24 36 12 60 1 27 39 15 63 1 48 0 6 30 1 30 18 24 72 1 48 0 9 33 1 33 21 27 75 1 36 12 3 51 1 36 24 18 66 1 39 15 3 51 1 39 27 21 69 1 42 30 6 54 1 42 30 18 66 1 42 33 9 57 1 42 33 21 69 1 45 36 12 60 1 45 36 24 72 1 45 39 15 63 1 45 39 27 75 1 48 0 6 54 1 48 0 9 57 1 51 3 12 60 1 51 3 15 63 1 66 18 24 72 1 69 21 27 75 1 48 0 -9 -6 2 12 15 -3 -51 2 0 30 -6 -54 2 0 33 -9 -57 2 3 36 -12 -60 2 3 39 -15 -63 2 24 30 -18 -66 2 27 33 -21 -69 2 18 36 -24 -72 2 21 39 -27 -75 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 30 18 1 0 6 30 42 1 0 9 33 21 1 0 9 -33 42 1 3 12 36 24 1 3 12 36 45 1 3 15 39 27 1 3 15 -39 45 1 6 0 9 33 1 6 30 18 24 1 6 30 -42 33 1 6 30 42 45 1 9 0 6 30 1 9 33 21 27 1 9 33 -42 30 1 9 33 42 45 1 12 3 15 39 1 12 36 24 18 1 12 36 -45 39 1 12 36 45 42 1 15 3 12 36 1 15 39 27 21 1 15 39 -45 36 1 15 39 45 42 1 18 24 36 45 1 18 30 42 33 1 18 30 -42 45 1 21 27 39 45 1 21 33 42 30 1 21 33 -42 45 1 24 18 30 42 1 24 36 45 39 1 24 36 -45 42 1 27 21 33 42 1 27 39 45 36 1 27 39 -45 42 1 30 18 24 36 1 30 42 -45 36 1 30 42 45 39 1 33 21 27 39 1 33 42 45 36 1 33 42 -45 39 1 6 18 -30 -42 2 9 21 -33 -42 2 12 24 -36 -45 2 15 27 -39 -45 2 30 33 -42 -45 2 36 39 -45 -42 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 7 8 11 12 15 17 19 20 5 6 9 10 13 14 16 18 21 22 4 7 9 11 12 15 16 17 19 20 23 8 10 11 12 15 16 17 19 20 24 6 7 9 13 14 15 16 18 21 22 25 8 10 13 14 15 16 18 21 22 26 9 11 12 13 15 16 19 23 25 10 11 12 14 15 16 20 24 26 11 13 14 15 16 21 23 25 12 13 14 15 16 22 24 26 12 13 14 15 16 17 19 23 25 13 14 15 16 17 20 24 26 14 15 16 18 21 23 25 15 16 18 22 24 26 16 19 20 23 24 21 22 25 26 19 20 21 22 0 0 0 0 25 26 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 ca ca ca ca ca ca ca ca ca ca ha ha ha ha ha ha ha ha ha ha %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 %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 %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 %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 1.70000000E+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 %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 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