%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:06 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 25 7 13 12 26 16 36 22 0 0 120 1 12 16 22 9 13 5 8 0 0 0 0 0 0 0 0 0 25 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 N1 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 %FLAG CHARGE %FORMAT(5E16.8) -1.68556275E+00 -1.68556275E+00 -2.50009956E+00 -2.50009956E+00 -2.48552172E+00 -9.23870610E-01 1.22399189E+01 -1.18262727E+00 1.53796212E+00 1.53796212E+00 -8.79590421E+00 -1.08422685E+01 2.60396667E+00 2.60396667E+00 2.48369949E+00 2.48369949E+00 8.49159180E-01 8.49159180E-01 8.49159180E-01 7.59869910E-01 7.59869910E-01 7.59869910E-01 7.59869910E-01 7.59869910E-01 7.59869910E-01 %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 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 2 2 2 3 4 5 5 5 5 6 6 6 7 7 7 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 11 10 10 8 12 5 9 8 7 1 1 1 1 1 2 1 1 2 1 1 2 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 3.49700000E+02 3.23500000E+02 4.78200000E+02 6.48000000E+02 3.37300000E+02 3.30600000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.51300000E+00 1.34500000E+00 1.21400000E+00 1.09200000E+00 1.46000000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.46000000E+01 6.38000000E+01 6.94000000E+01 6.87000000E+01 4.70000000E+01 6.39000000E+01 6.40000000E+01 7.58000000E+01 4.98000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.10539158E+00 1.95529320E+00 2.15443535E+00 1.92248100E+00 2.11795796E+00 1.96559065E+00 2.12982620E+00 1.90799476E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 2.50000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05 9.44293233E+05 5.74393458E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05 7.62451550E+04 8.59947003E+04 7.91627154E+04 4.77908183E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 8.96776989E+04 5.44261042E+04 6.55825601E+03 7.51607703E+03 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.69471530E+04 4.33325458E+03 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.53361429E+02 7.36907417E+02 8.01323529E+02 5.55666448E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.03580945E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 1.36131731E+02 1.11805549E+02 2.00642027E+01 2.17257828E+01 9.40505980E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 1.63092814E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 3 39 2 6 42 2 9 45 2 21 48 7 21 51 7 21 54 7 24 57 9 24 60 9 24 63 9 27 66 9 27 69 9 27 72 9 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 15 1 9 15 1 12 18 3 15 21 4 18 30 5 18 33 6 24 30 8 27 30 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 42 2 3 9 45 2 6 0 36 2 9 3 39 2 12 0 36 2 12 3 39 2 15 6 42 2 15 9 45 2 15 21 48 7 15 21 51 7 15 21 54 7 30 24 57 11 30 24 60 11 30 24 63 11 30 27 66 11 30 27 69 11 30 27 72 11 48 21 51 12 48 21 54 12 51 21 54 12 57 24 60 13 57 24 63 13 60 24 63 13 66 27 69 13 66 27 72 13 69 27 72 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 12 3 1 0 12 18 3 3 9 15 1 3 12 18 3 6 0 12 1 6 15 9 1 6 15 21 4 9 3 12 1 9 15 21 4 12 18 30 5 12 18 33 6 18 30 24 8 18 30 27 8 24 30 27 9 30 18 33 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 39 1 36 0 12 3 1 6 15 9 45 1 6 15 21 48 2 6 15 21 51 2 6 15 21 54 2 9 15 6 42 1 9 15 21 48 2 9 15 21 51 2 9 15 21 54 2 12 0 6 42 1 12 3 9 45 1 36 0 6 15 1 15 9 3 39 1 36 0 12 18 1 18 12 3 39 1 18 30 24 57 2 18 30 24 60 2 18 30 24 63 2 18 30 27 66 2 18 30 27 69 2 18 30 27 72 2 21 15 6 42 1 21 15 9 45 1 24 30 27 66 2 24 30 27 69 2 24 30 27 72 2 27 30 24 57 2 27 30 24 60 2 27 30 24 63 2 36 0 6 42 1 39 3 9 45 1 36 0 -12 -6 4 9 12 -3 -39 4 0 15 -6 -42 4 3 15 -9 -45 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 21 1 0 12 -3 9 1 0 12 18 30 1 0 12 18 33 1 3 9 15 6 1 3 9 15 21 1 6 0 -12 3 1 3 12 18 30 1 3 12 18 33 1 6 0 12 18 1 9 3 12 18 1 12 0 6 15 1 12 3 -9 15 1 12 18 30 24 3 12 18 30 27 3 24 30 18 33 3 27 30 18 33 3 18 0 -12 -3 4 6 9 -15 -21 4 12 30 -18 -33 5 18 24 -30 -27 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 11 12 13 14 15 3 4 5 6 7 8 11 12 13 14 16 4 5 6 7 8 13 15 16 17 18 19 5 6 7 8 14 15 16 17 18 19 6 7 9 10 11 12 13 14 15 16 8 13 14 15 16 17 18 19 9 10 11 12 13 14 20 21 22 23 24 25 15 16 17 18 19 10 11 12 20 21 22 23 24 25 11 12 20 21 22 23 24 25 12 20 21 22 23 24 25 0 15 16 0 0 18 19 19 0 21 22 22 0 24 25 25 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 c c3 c3 c3 n o ha ha ha ha hc hc hc h1 h1 h1 h1 h1 h1 %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 %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 %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 %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 1.55000000E+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 %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 7.90000000E-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