%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:09:42 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 29 7 14 14 26 22 46 35 0 0 145 1 14 22 35 7 13 10 7 0 0 0 0 0 0 0 0 0 29 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 O1 O2 O3 O4 O5 O6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) 1.01188432E+01 1.01188432E+01 1.00313761E+01 -3.61894878E+00 -3.61894878E+00 -3.50232606E+00 2.47823280E+00 -9.14759460E-01 6.14091510E-01 -9.22959495E+00 -9.22959495E+00 -9.53937405E+00 -1.08331574E+01 -1.08222240E+01 -1.08076461E+01 1.42133940E+00 1.42133940E+00 1.42133940E+00 1.42133940E+00 1.42133940E+00 1.42133940E+00 1.37760588E+00 1.37760588E+00 1.37760588E+00 1.33022790E+00 1.33022790E+00 7.57501011E+00 7.97043402E+00 7.89572259E+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 1.60000000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 14 14 7 7 8 10 17 14 4 4 4 4 2 3 2 1 1 2 1 1 2 1 1 2 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) 3.28300000E+02 6.48000000E+02 3.37300000E+02 3.03100000E+02 3.14100000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.09200000E+00 1.53500000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.72000000E+01 6.37000000E+01 6.38000000E+01 6.84000000E+01 6.28000000E+01 6.80000000E+01 6.32000000E+01 6.77000000E+01 4.71000000E+01 4.64000000E+01 5.10000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91427794E+00 1.97135024E+00 1.92911325E+00 1.91043822E+00 2.02545547E+00 2.14867576E+00 1.93085858E+00 1.90991462E+00 1.88774893E+00 1.92108473E+00 1.91776860E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.55555556E-01 1.66666667E-01 2.50000000E-01 1.60000000E-01 8.00000000E-01 8.00000000E-02 1.17500000E+00 1.44000000E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+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 3.14159400E+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 5.74393458E+05 6.47841731E+05 3.79876399E+05 7.01803794E+05 7.91544157E+05 4.71003287E+05 5.81803229E+05 8.61541883E+04 9.71708117E+04 5.44261042E+04 6.82786631E+04 7.51607703E+03 6.01816484E+04 6.78771368E+04 3.69471530E+04 4.66922514E+04 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 5.55666448E+02 6.26720080E+02 5.64885984E+02 6.14502845E+02 6.93079947E+02 6.29300710E+02 6.99746810E+02 1.12529845E+02 1.26919150E+02 1.11805549E+02 1.25287818E+02 2.17257828E+01 9.40505980E+01 1.06076943E+02 9.21192136E+01 1.03606917E+02 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) 9 45 3 9 48 3 9 51 3 12 54 3 12 57 3 12 60 3 15 63 3 15 66 3 15 69 3 18 72 6 18 75 6 36 78 7 39 81 7 42 84 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 0 21 1 0 27 2 3 12 1 3 21 1 3 30 2 6 15 1 6 24 1 6 33 2 18 24 4 18 36 5 21 24 4 21 39 5 24 42 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 45 1 0 9 48 1 0 9 51 1 3 12 54 1 3 12 57 1 3 12 60 1 6 15 63 1 6 15 66 1 6 15 69 1 18 36 78 9 21 39 81 9 24 18 72 10 24 18 75 10 24 42 84 9 36 18 72 11 36 18 75 11 45 9 48 12 45 9 51 12 48 9 51 12 54 12 57 12 54 12 60 12 57 12 60 12 63 15 66 12 63 15 69 12 66 15 69 12 72 18 75 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 21 3 2 0 21 24 3 0 21 39 4 3 21 24 3 3 21 39 4 6 24 18 3 6 24 21 3 6 24 42 4 9 0 21 5 9 0 27 6 12 3 21 5 12 3 30 6 15 6 24 5 15 6 33 6 18 24 21 7 18 24 42 8 21 0 27 6 21 3 30 6 21 24 42 8 24 6 33 6 24 18 36 8 24 21 39 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 21 39 81 3 3 21 39 81 3 6 24 18 72 2 6 24 18 75 2 6 24 42 84 3 18 24 42 84 4 18 24 -42 84 5 21 0 9 45 1 21 0 9 48 1 21 0 9 51 1 21 3 12 54 1 21 3 12 57 1 21 3 12 60 1 21 24 18 72 2 21 24 18 75 2 21 24 42 84 4 21 24 -42 84 5 24 6 15 63 1 24 6 15 66 1 24 6 15 69 1 24 18 36 78 4 24 18 -36 78 5 24 21 39 81 4 24 21 -39 81 5 27 0 9 45 6 27 0 -9 45 7 27 0 9 48 6 27 0 -9 48 7 27 0 9 51 6 27 0 -9 51 7 30 3 12 54 6 30 3 -12 54 7 30 3 12 57 6 30 3 -12 57 7 30 3 12 60 6 30 3 -12 60 7 33 6 15 63 6 33 6 -15 63 7 33 6 15 66 6 33 6 -15 66 7 33 6 15 69 6 33 6 -15 69 7 42 24 18 72 4 42 24 18 75 4 72 18 36 78 3 75 18 36 78 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 21 3 12 1 0 21 3 30 1 0 21 24 6 2 0 21 24 18 2 0 21 24 42 2 9 0 21 3 1 27 0 21 3 1 3 21 24 6 2 3 21 24 18 2 3 21 24 42 2 6 24 18 36 2 6 24 21 39 2 9 0 21 24 1 9 0 21 39 1 12 3 21 24 1 12 3 21 39 1 15 6 24 18 1 15 6 24 21 1 15 6 24 42 1 18 24 6 33 1 18 24 21 39 2 21 24 6 33 1 21 24 18 36 2 27 0 21 24 1 24 21 3 30 1 27 0 21 39 1 30 3 21 39 1 33 6 24 42 1 36 18 24 42 8 36 18 -24 42 9 39 21 24 42 8 39 21 -24 42 9 27 0 -21 -9 10 12 21 -3 -30 10 15 24 -6 -33 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 7 8 9 10 11 14 15 16 17 18 28 3 4 5 7 8 9 10 11 14 15 19 20 21 28 6 7 8 9 12 13 14 15 22 23 24 25 26 29 8 9 10 14 16 17 18 8 9 11 14 19 20 21 7 8 9 12 15 22 23 24 8 9 12 13 14 15 25 26 27 29 9 10 11 12 13 14 15 16 17 18 19 20 21 25 26 28 29 10 11 12 13 14 15 22 23 24 25 26 27 28 29 14 16 17 18 14 19 20 21 15 22 23 24 15 25 26 27 15 28 25 26 29 17 18 18 0 20 21 21 0 23 24 24 0 26 27 27 0 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) c c c c3 c3 c3 c3 c3 c3 o o o oh oh oh hc hc hc hc hc hc hc hc hc h1 h1 ho ho 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 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 %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 %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 1.50000000E+00 1.50000000E+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 8.00000000E-01 8.00000000E-01 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01