%VERSION VERSION_STAMP = V0001.000 DATE = 06/02/09 11:50:40 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 48 2 20 32 40 44 88 60 0 0 248 2 32 44 60 2 2 2 2 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C7 H2 C3 C2 H4 C1 H3 C6 H6 C5 H5 C4 C8 H7 C9 C10 C11 H1 C12 H8 C13 H9 C14 H10 C7 H2 C3 C2 H4 C1 H3 C6 H6 C5 H5 C4 C8 H7 C9 C10 C11 H1 C12 H8 C13 H9 C14 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.35432116E+00 2.32716993E+00 7.64789931E-01 -3.50597052E+00 2.44743711E+00 -1.90022144E+00 2.20763164E+00 -1.90022144E+00 2.20763164E+00 -3.50597052E+00 2.44743711E+00 7.64789931E-01 -2.35432116E+00 2.32716993E+00 7.64789931E-01 7.64789931E-01 -3.50597052E+00 2.44743711E+00 -1.90022144E+00 2.20763164E+00 -1.90022144E+00 2.20763164E+00 -3.50597052E+00 2.44743711E+00 -2.35432116E+00 2.32716993E+00 7.64789931E-01 -3.50597052E+00 2.44743711E+00 -1.90022144E+00 2.20763164E+00 -1.90022144E+00 2.20763164E+00 -3.50597052E+00 2.44743711E+00 7.64789931E-01 -2.35432116E+00 2.32716993E+00 7.64789931E-01 7.64789931E-01 -3.50597052E+00 2.44743711E+00 -1.90022144E+00 2.20763164E+00 -1.90022144E+00 2.20763164E+00 -3.50597052E+00 2.44743711E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 14 6 13 9 4 6 3 5 3 5 2 5 7 3 8 7 6 3 5 3 3 2 1 1 14 6 13 9 4 6 3 5 3 5 2 5 7 3 8 7 6 3 5 3 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) ANT ANT %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 25 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.44300000E+02 4.78400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.08700000E+00 1.38700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.85000000E+01 6.72000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09457053E+00 2.09387240E+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) 66 69 1 60 63 1 54 57 1 48 51 1 36 39 1 27 30 1 21 24 1 15 18 1 9 12 1 0 3 1 138 141 1 132 135 1 126 129 1 120 123 1 108 111 1 99 102 1 93 96 1 87 90 1 81 84 1 72 75 1 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 60 66 2 54 60 2 48 54 2 45 48 2 42 45 2 42 66 2 36 42 2 33 36 2 27 33 2 21 27 2 15 21 2 9 15 2 6 9 2 6 33 2 0 6 2 0 45 2 132 138 2 126 132 2 120 126 2 117 120 2 114 117 2 114 138 2 108 114 2 105 108 2 99 105 2 93 99 2 87 93 2 81 87 2 78 81 2 78 105 2 72 78 2 72 117 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 63 60 66 1 60 66 69 1 57 54 60 1 54 60 63 1 51 48 54 1 48 54 57 1 45 48 51 1 42 66 69 1 39 36 42 1 33 36 39 1 30 27 33 1 24 21 27 1 21 27 30 1 18 15 21 1 15 21 24 1 12 9 15 1 9 15 18 1 6 9 12 1 3 0 6 1 3 0 45 1 135 132 138 1 132 138 141 1 129 126 132 1 126 132 135 1 123 120 126 1 120 126 129 1 117 120 123 1 114 138 141 1 111 108 114 1 105 108 111 1 102 99 105 1 96 93 99 1 93 99 102 1 90 87 93 1 87 93 96 1 84 81 87 1 81 87 90 1 78 81 84 1 75 72 78 1 75 72 117 1 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 54 60 66 2 48 54 60 2 45 42 66 2 45 48 54 2 42 45 48 2 42 66 60 2 36 42 45 2 36 42 66 2 33 36 42 2 27 33 36 2 21 27 33 2 15 21 27 2 9 6 33 2 9 15 21 2 6 0 45 2 6 9 15 2 6 33 27 2 6 33 36 2 0 6 9 2 0 6 33 2 0 45 42 2 0 45 48 2 126 132 138 2 120 126 132 2 117 114 138 2 117 120 126 2 114 117 120 2 114 138 132 2 108 114 117 2 108 114 138 2 105 108 114 2 99 105 108 2 93 99 105 2 87 93 99 2 81 78 105 2 81 87 93 2 78 72 117 2 78 81 87 2 78 105 99 2 78 105 108 2 72 78 81 2 72 78 105 2 72 117 114 2 72 117 120 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 63 60 66 69 1 57 54 60 63 1 57 54 60 66 1 54 60 66 69 1 51 48 54 57 1 51 48 54 60 1 48 54 60 63 1 45 42 66 69 1 45 48 54 57 1 42 45 48 51 1 42 66 60 63 1 39 36 42 45 1 39 36 42 66 1 36 42 66 69 1 30 27 33 36 1 27 33 36 39 1 24 21 27 30 1 24 21 27 33 1 18 15 21 24 1 18 15 21 27 1 15 21 27 30 1 12 9 6 33 1 12 9 15 18 1 12 9 15 21 1 9 15 21 24 1 6 9 15 18 1 6 33 27 30 1 6 33 36 39 1 3 0 6 9 1 3 0 6 33 1 3 0 45 42 1 3 0 45 48 1 0 6 9 12 1 0 45 48 51 1 135 132 138 141 1 129 126 132 135 1 129 126 132 138 1 126 132 138 141 1 123 120 126 129 1 123 120 126 132 1 120 126 132 135 1 117 114 138 141 1 117 120 126 129 1 114 117 120 123 1 114 138 132 135 1 111 108 114 117 1 111 108 114 138 1 108 114 138 141 1 102 99 105 108 1 99 105 108 111 1 96 93 99 102 1 96 93 99 105 1 90 87 93 96 1 90 87 93 99 1 87 93 99 102 1 84 81 78 105 1 84 81 87 90 1 84 81 87 93 1 81 87 93 96 1 78 81 87 90 1 78 105 99 102 1 78 105 108 111 1 75 72 78 81 1 75 72 78 105 1 75 72 117 114 1 75 72 117 120 1 72 78 81 84 1 72 117 120 123 1 42 60 -66 -69 2 54 66 -60 -63 2 48 60 -54 -57 2 45 54 -48 -51 2 33 42 -36 -39 2 21 33 -27 -30 2 15 27 -21 -24 2 9 21 -15 -18 2 6 15 -9 -12 2 3 0 -45 -6 2 114 132 -138 -141 2 126 138 -132 -135 2 120 132 -126 -129 2 117 126 -120 -123 2 105 114 -108 -111 2 93 105 -99 -102 2 87 99 -93 -96 2 81 93 -87 -90 2 78 87 -81 -84 2 78 117 -72 -75 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 48 45 42 66 1 48 54 -60 66 1 45 42 66 60 1 45 48 -54 60 1 42 45 48 54 1 42 66 -60 54 1 36 42 45 48 1 36 42 66 60 1 33 36 42 45 1 33 36 42 66 1 45 0 -6 33 1 27 33 36 42 1 21 27 33 36 1 15 9 6 33 1 15 21 -27 33 1 45 0 6 9 1 9 6 33 27 1 9 6 33 36 1 9 15 -21 27 1 6 0 45 42 1 6 0 45 48 1 6 9 15 21 1 6 33 -27 21 1 6 33 -36 42 1 0 6 9 15 1 0 6 33 27 1 0 6 33 36 1 0 45 -42 36 1 0 45 42 66 1 0 45 48 54 1 120 117 114 138 1 120 126 -132 138 1 117 114 138 132 1 117 120 -126 132 1 114 117 120 126 1 114 138 -132 126 1 108 114 117 120 1 108 114 138 132 1 105 108 114 117 1 105 108 114 138 1 105 78 -72 117 1 99 105 108 114 1 93 99 105 108 1 87 81 78 105 1 87 93 -99 105 1 81 78 72 117 1 81 78 105 99 1 81 78 105 108 1 81 87 -93 99 1 78 72 117 114 1 78 72 117 120 1 78 81 87 93 1 78 105 -99 93 1 78 105 -108 114 1 72 78 81 87 1 72 78 105 99 1 72 78 105 108 1 72 117 -114 108 1 72 117 114 138 1 72 117 120 126 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 10 12 13 15 16 17 18 19 23 3 4 12 15 16 17 4 5 6 7 8 10 11 12 13 14 15 16 17 5 6 7 8 9 10 12 13 16 6 7 8 12 7 8 9 10 11 12 8 9 10 9 10 11 12 13 10 11 12 11 12 13 14 15 12 13 13 14 15 16 23 14 15 16 17 21 23 24 15 16 23 16 17 18 19 21 22 23 24 17 18 19 20 21 23 24 18 19 20 21 22 23 19 20 21 20 21 22 23 24 21 22 23 22 23 24 23 24 24 0 26 27 28 29 30 34 36 37 39 40 41 42 43 47 27 28 36 39 40 41 28 29 30 31 32 34 35 36 37 38 39 40 41 29 30 31 32 33 34 36 37 40 30 31 32 36 31 32 33 34 35 36 32 33 34 33 34 35 36 37 34 35 36 35 36 37 38 39 36 37 37 38 39 40 47 38 39 40 41 45 47 48 39 40 47 40 41 42 43 45 46 47 48 41 42 43 44 45 47 48 42 43 44 45 46 47 43 44 45 44 45 46 47 48 45 46 47 46 47 48 47 48 48 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 ha ca ca ha ca ha ca ha ca ha ca ca ha ca ca ca ha ca ha ca ha ca ha ca ha ca ca ha ca ha ca ha ca ha ca ca ha ca ca ca ha ca ha ca ha ca ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M E B B E B E B E S E S S E M M B E B E S E M E M E B B E B E B E S E S S E M M B E B E S E M E %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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01