%VERSION VERSION_STAMP = V0001.000 DATE = 06/04/12 17:22:03 %FLAG TITLE %FORMAT(20a4) ACE %FLAG POINTERS %FORMAT(10I8) 28 9 15 12 30 15 54 23 0 0 130 3 12 15 23 10 20 15 9 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HH31CH3 HH32HH33C O N H CA HA CB HB2 HB3 CG OD1 OD2 HD21C O HD22 HD11HD12N H CH3 HH31HH32HH33 %FLAG CHARGE %FORMAT(5E16.8) 2.04636429E+00 -6.67300626E+00 2.04636429E+00 2.04636429E+00 1.08823576E+01 -1.03484442E+01 -9.40817349E+00 5.35006728E+00 6.94269630E-01 1.60356240E+00 -5.52135690E-01 -2.22312060E-01 -2.22312060E-01 1.45669066E+01 -1.46033512E+01 -1.46033512E+01 0.00000000E+00 9.77808618E+00 -1.06035564E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -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 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 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 3 8 8 9 3 4 9 9 9 5 6 2 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 7 4 3 7 3 10 4 12 7 12 5 4 7 5 4 1 7 3 1 1 1 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 2 3 5 8 12 17 23 30 38 4 5 6 9 13 18 24 31 39 7 8 9 10 14 19 25 32 40 11 12 13 14 15 20 26 33 41 16 17 18 19 20 21 27 34 42 22 23 24 25 26 27 28 35 43 29 30 31 32 33 34 35 36 44 37 38 39 40 41 42 43 44 45 %FLAG RESIDUE_LABEL %FORMAT(20a4) ACE AS4 NME %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 23 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02 3.40000000E+02 3.10000000E+02 5.53000000E+02 4.50000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00 1.09000000E+00 1.52600000E+00 9.60000000E-01 1.36400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 6.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 8.00000000E+01 8.00000000E+01 5.00000000E+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 2.33874220E+00 2.06018753E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 1.97222290E+00 1.93906163E+00 1.91986300E+00 2.09439600E+00 1.91113635E+00 1.92160833E+00 1.91113635E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 2.00000000E+00 4.00000000E-01 0.00000000E+00 8.00000000E-01 8.00000000E-02 2.30000000E+00 2.00000000E-01 2.00000000E-01 1.55555556E-01 1.05000000E+01 1.10000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 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 6.82786631E+04 7.91544157E+05 7.01803794E+05 4.71003287E+05 7.44975864E+05 1.40467023E+03 4.66922514E+04 5.81803229E+05 0.00000000E+00 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_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 1.25287818E+02 6.93079947E+02 6.14502845E+02 6.29300710E+02 7.50714425E+02 1.79702257E+01 1.03606917E+02 6.99746810E+02 0.00000000E+00 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 BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 3 3 9 3 0 3 3 21 18 5 27 24 7 33 30 3 36 30 3 42 60 9 42 63 9 45 57 9 48 45 9 72 75 7 72 78 7 72 81 7 66 69 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 24 18 6 30 24 8 39 30 4 42 39 10 45 39 10 51 24 4 51 66 2 54 51 1 66 72 6 %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 60 42 63 8 24 18 21 9 27 24 18 10 30 24 27 11 33 30 24 13 36 30 33 5 36 30 24 13 39 42 60 14 39 42 63 14 39 45 57 14 39 30 33 4 39 30 36 4 48 45 57 8 48 45 39 14 51 24 27 18 51 66 69 2 78 72 81 20 75 72 78 20 75 72 81 20 69 66 72 9 66 72 75 10 66 72 78 10 66 72 81 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 24 51 66 7 30 24 18 12 39 30 24 15 42 39 30 16 45 39 42 17 45 39 30 16 51 24 30 15 51 24 18 19 51 66 72 3 54 51 24 6 54 51 66 1 %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 7 9 3 -12 15 3 9 3 -12 15 8 9 3 12 18 3 6 3 12 15 7 6 3 -12 15 3 6 3 -12 15 8 6 3 12 18 3 3 12 18 21 2 0 3 12 15 7 0 3 -12 15 3 0 3 -12 15 8 0 3 12 18 3 24 51 66 69 2 27 24 51 66 3 27 24 18 21 3 30 39 42 60 9 30 39 42 63 9 30 39 45 57 9 30 24 18 21 3 33 30 24 27 12 33 30 24 18 12 36 30 24 27 12 36 30 24 18 12 39 30 24 27 12 42 39 45 57 9 42 39 30 33 3 42 39 30 36 3 45 39 42 60 9 45 39 42 63 9 45 39 30 33 3 45 39 30 36 3 48 45 39 42 9 48 45 39 30 9 51 24 30 33 12 51 24 30 36 12 51 24 18 21 3 51 66 72 75 3 51 66 72 78 3 51 66 72 81 3 54 51 24 27 7 54 51 -24 27 8 54 51 66 69 1 54 51 -66 69 2 69 66 72 75 3 69 66 72 78 3 69 66 72 81 3 12 24 -18 -21 14 39 60 -42 -63 15 39 48 -45 -57 15 51 72 -66 -69 14 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 24 2 12 18 24 30 1 12 18 -24 30 4 12 18 -24 30 5 12 18 -24 30 6 12 18 24 51 3 3 12 18 24 2 18 24 51 66 3 24 51 66 72 2 30 24 51 66 10 30 24 -51 66 11 30 24 -51 66 5 30 24 -51 66 6 39 30 24 18 12 42 39 30 24 3 45 39 30 24 3 51 24 30 39 12 54 51 24 30 3 54 51 24 18 3 54 51 66 72 2 3 18 -12 -15 13 30 42 -39 -45 13 24 66 -51 -54 13 %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 18 7 8 9 8 9 10 11 12 13 14 18 19 23 9 10 11 18 10 11 12 13 14 15 16 18 19 23 24 25 11 12 13 14 18 19 23 12 13 14 15 16 17 18 19 20 21 22 23 13 14 15 16 18 14 15 16 18 15 16 17 18 20 21 22 16 17 20 21 22 17 20 21 22 20 19 23 24 25 26 27 28 23 24 25 0 22 0 24 25 26 27 28 25 26 27 28 26 27 28 27 28 28 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 C OH OH HO C O HO HO HO 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 B B B E M E E E 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 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 %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 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+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 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01