%VERSION VERSION_STAMP = V0001.000 DATE = 12/02/09 14:15:18 %FLAG TITLE %FORMAT(20a4) ACE %FLAG POINTERS %FORMAT(10I8) 22 7 12 9 25 11 35 17 0 0 99 3 9 11 17 8 16 13 7 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HH31CH3 HH32HH33C O N H CA HA CB HB1 HB2 HB3 C O N H CH3 HH31 HH32HH33 %FLAG CHARGE %FORMAT(5E16.8) 2.04636429E+00 -6.67300626E+00 2.04636429E+00 2.04636429E+00 1.08823576E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 6.14091510E-01 1.49969529E+00 -3.32556975E+00 1.09880469E+00 1.09880469E+00 1.09880469E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -2.71512270E+00 1.77849648E+00 1.77849648E+00 1.77849648E+00 %FLAG MASS %FORMAT(5E16.8) 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 7 4 3 7 3 10 4 10 7 6 3 2 1 7 3 5 4 3 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) ACE ALA NME %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 17 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 3.40000000E+02 3.10000000E+02 4.34000000E+02 3.37000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.09000000E+00 1.52600000E+00 1.01000000E+00 1.44900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 3.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01 5.00000000E-01 8.50000000E-01 3.00000000E-01 1.55555556E-01 7.00000000E-02 1.00000000E-01 1.05000000E+01 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 7.51607703E+03 9.71708117E+04 1.04308023E+06 8.61541883E+04 9.24822270E+05 8.19971662E+05 5.44261042E+04 6.47841731E+05 5.74393458E+05 3.79876399E+05 8.96776989E+04 9.95480466E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05 1.07193646E+02 2.56678134E+03 2.27577561E+03 1.02595236E+03 2.12601181E+03 1.39982777E-01 4.98586848E+03 6.78771368E+04 6.01816484E+04 3.69471530E+04 6.20665997E+04 5.94667300E+01 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 2.17257828E+01 1.26919150E+02 6.75612247E+02 1.12529845E+02 5.99015525E+02 5.31102864E+02 1.11805549E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02 1.36131731E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02 2.59456373E+00 2.06278363E+01 1.82891803E+01 1.53505284E+01 2.09604198E+01 9.37598976E-02 1.76949863E+01 1.06076943E+02 9.40505980E+01 9.21192136E+01 1.13252061E+02 1.93248820E+00 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 3 3 9 3 0 3 3 30 33 3 30 36 3 30 39 3 24 27 5 18 21 7 54 57 5 54 60 5 54 63 5 48 51 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 42 45 1 42 48 2 24 30 6 24 42 4 18 24 8 48 54 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 18 21 2 9 3 12 4 6 3 9 5 6 3 12 4 0 3 6 5 0 3 9 5 0 3 12 4 42 48 51 2 36 30 39 5 33 30 36 5 33 30 39 5 27 24 30 9 27 24 42 10 24 30 33 11 24 30 36 11 24 30 39 11 21 18 24 12 18 24 27 13 60 54 63 16 57 54 60 16 57 54 63 16 51 48 54 12 48 54 57 13 48 54 60 13 48 54 63 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 45 42 48 1 42 48 54 3 30 24 42 8 24 42 45 6 24 42 48 7 18 24 30 14 18 24 42 15 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 15 12 18 21 1 15 12 -18 21 2 12 18 24 27 3 9 3 12 15 3 9 3 12 18 3 6 3 12 15 3 6 3 12 18 3 3 12 18 21 2 0 3 12 15 3 0 3 12 18 3 45 42 48 51 1 45 42 -48 51 2 42 48 54 57 3 42 48 54 60 3 42 48 54 63 3 39 30 24 42 9 36 30 24 42 9 33 30 24 42 9 27 24 30 33 9 27 24 30 36 9 27 24 30 39 9 27 24 42 45 3 27 24 42 48 3 24 42 48 51 2 21 18 24 27 3 21 18 24 30 3 21 18 24 42 3 18 24 30 33 9 18 24 30 36 9 18 24 30 39 9 51 48 54 57 3 51 48 54 60 3 51 48 54 63 3 12 24 -18 -21 13 42 54 -48 -51 13 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 24 2 12 18 24 30 4 12 18 -24 30 5 12 18 -24 30 6 12 18 24 42 7 12 18 -24 42 8 3 12 18 24 2 45 42 48 54 2 30 24 42 45 3 30 24 42 48 10 30 24 -42 48 11 24 42 48 54 2 18 24 42 45 3 18 24 42 48 7 18 24 -42 48 8 3 18 -12 -15 12 24 48 -42 -45 12 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 3 4 5 6 7 8 9 4 5 6 7 5 6 7 6 7 8 9 10 11 15 7 8 9 8 9 10 11 12 13 14 15 16 17 9 10 11 15 10 11 12 13 14 15 16 17 18 19 11 12 13 14 15 16 17 12 13 14 15 16 17 13 14 15 14 15 15 16 17 18 19 20 21 22 17 18 19 18 19 20 21 22 19 20 21 22 20 21 22 21 22 22 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) HC CT HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 H1 H1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M E M E M E 3 E E E M E M E M E E 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 %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 %FLAG RADIUS_SET %FORMAT(1a80) H(N)-modified Bondi radii (mbondi2) %FLAG RADII %FORMAT(5E16.8) 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01