%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:00:20 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 30 7 16 14 35 16 46 29 0 0 142 1 14 16 29 8 13 11 7 0 0 0 0 0 0 0 0 0 30 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 O1 O2 O3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -2.95383483E+00 -1.81494108E+00 -1.81494108E+00 -3.17796912E+00 -3.17796912E+00 2.47458834E+00 -1.72747404E+00 -1.72747404E+00 2.53654416E+00 2.53654416E+00 9.44644032E+00 -6.48531657E+00 -7.89025590E+00 -7.89025590E+00 2.42356590E+00 2.41445475E+00 2.41445475E+00 2.65681134E+00 2.65681134E+00 8.40048030E-01 8.40048030E-01 8.40048030E-01 8.40048030E-01 8.40048030E-01 8.40048030E-01 6.57825030E-01 6.57825030E-01 6.57825030E-01 6.57825030E-01 1.42498386E+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 1.60000000E+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 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 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 8 7 9 8 8 10 10 8 5 7 6 2 1 1 1 1 4 3 2 4 3 2 1 1 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 3.72400000E+02 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.37300000E+00 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.98000000E+01 6.24000000E+01 6.78000000E+01 4.64000000E+01 4.64000000E+01 6.21000000E+01 7.17000000E+01 5.09000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.08043336E+00 2.05250808E+00 1.89228679E+00 1.92108473E+00 1.92073567E+00 1.97937875E+00 1.92405179E+00 1.89717371E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 3.83333333E-01 1.00000000E-01 3.83000000E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01 2.50000000E-01 1.55555556E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+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 0.00000000E+00 3.14159400E+00 3.14159400E+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 5.57281136E+05 6.28541240E+05 3.61397723E+05 7.62451550E+04 8.59947003E+04 4.68711055E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 5.33379252E+04 6.55825601E+03 7.51607703E+03 6.01816484E+04 6.78771368E+04 3.63097246E+04 4.33325458E+03 4.98586848E+03 3.25969625E+03 2.83874833E+04 3.20174196E+04 1.61818436E+04 1.80748014E+03 2.09814978E+03 1.32801250E+03 5.03116115E+02 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.19163331E+02 5.85549272E+02 4.95732238E+02 1.04660679E+02 1.18043746E+02 9.73010751E+01 1.85196588E+01 1.12529845E+02 1.26919150E+02 1.04986921E+02 2.00642027E+01 2.17257828E+01 9.40505980E+01 1.06076943E+02 8.66220817E+01 1.63092814E+01 1.76949863E+01 1.43076527E+01 6.45941173E+01 7.28538325E+01 5.78270634E+01 1.05333009E+01 1.14788417E+01 9.13231543E+00 5.62100454E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 42 2 3 45 2 6 48 2 9 51 2 12 54 2 18 57 5 18 60 5 18 63 5 21 66 5 21 69 5 21 72 5 24 75 7 24 78 7 27 81 7 27 84 7 30 87 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 33 3 18 24 4 21 27 4 24 36 6 27 39 6 30 33 6 30 36 6 30 39 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 45 2 0 6 48 2 3 0 42 2 3 9 51 2 6 0 42 2 6 12 54 2 9 3 45 2 12 6 48 2 15 9 51 2 15 12 54 2 18 24 75 6 18 24 78 6 21 27 81 6 21 27 84 6 24 18 57 7 24 18 60 7 24 18 63 7 27 21 66 7 27 21 69 7 27 21 72 7 33 30 87 10 36 24 75 11 36 24 78 11 36 30 87 10 39 27 81 11 39 27 84 11 39 30 87 10 57 18 60 12 57 18 63 12 60 18 63 12 66 21 69 12 66 21 72 12 69 21 72 12 75 24 78 13 81 27 84 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 33 3 12 15 33 3 15 33 30 4 18 24 36 5 21 27 39 5 24 36 30 8 27 39 30 8 33 30 36 9 33 30 39 9 36 30 39 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 51 1 0 6 12 54 1 3 0 6 48 1 6 0 3 45 1 42 0 3 9 1 9 15 12 54 1 42 0 6 12 1 12 15 9 51 1 15 9 3 45 1 15 12 6 48 1 15 33 30 87 3 24 36 30 87 3 27 39 30 87 3 30 36 24 75 3 30 36 24 78 3 30 39 27 81 3 30 39 27 84 3 33 15 9 51 1 33 15 12 54 1 36 24 18 57 9 36 24 18 60 9 36 24 18 63 9 39 27 21 66 9 39 27 21 69 9 39 27 21 72 9 42 0 3 45 1 42 0 6 48 1 45 3 9 51 1 48 6 12 54 1 57 18 24 75 10 57 18 24 78 10 60 18 24 75 10 60 18 24 78 10 63 18 24 75 10 63 18 24 78 10 66 21 27 81 10 66 21 27 84 10 69 21 27 81 10 69 21 27 84 10 72 21 27 81 10 72 21 27 84 10 42 0 -6 -3 11 0 9 -3 -45 11 0 12 -6 -48 11 3 15 -9 -51 11 6 15 -12 -54 11 %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 33 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 33 1 9 15 33 30 2 12 15 33 30 2 15 33 30 36 3 15 33 30 39 3 18 24 36 30 4 18 24 -36 30 5 21 27 39 30 4 21 27 -39 30 5 24 36 30 33 6 24 36 -30 33 7 24 36 -30 33 8 24 36 30 39 6 24 36 -30 39 7 24 36 -30 39 8 27 39 30 33 6 27 39 -30 33 7 27 39 -30 33 8 27 39 30 36 6 27 39 -30 36 7 27 39 -30 36 8 9 12 -15 -33 11 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 15 16 17 18 19 3 4 5 6 12 15 16 17 18 4 5 6 12 15 16 17 19 5 6 11 12 15 16 18 19 6 11 12 15 17 18 19 11 12 13 14 16 17 18 19 30 9 11 13 20 21 22 26 27 10 11 14 23 24 25 28 29 11 12 13 14 20 21 22 26 27 30 11 12 13 14 23 24 25 28 29 30 12 13 14 26 27 28 29 30 13 14 18 19 30 14 20 21 22 26 27 30 23 24 25 28 29 30 16 17 18 19 0 0 21 22 26 27 22 26 27 26 27 24 25 28 29 25 28 29 28 29 27 0 29 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 c3 os os os ha ha ha ha ha hc hc hc hc hc hc h1 h1 h1 h1 h3 %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 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 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 %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 1.50000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01