%VERSION VERSION_STAMP = V0001.000 DATE = 06/04/12 17:22:03 %FLAG TITLE %FORMAT(20a4) ACE %FLAG POINTERS %FORMAT(10I8) 31 9 17 13 35 16 62 24 0 0 148 3 13 16 24 10 21 17 9 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HH31CH3 HH32HH33C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 HE21 C O HE22HE11HE12N 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 7.23425310E-01 2.01356415E+00 1.02044880E+00 -3.15245790E-01 -3.15245790E-01 2.47823280E-01 -7.74447750E-01 -7.74447750E-01 1.46762404E+01 -1.49204192E+01 -1.49204192E+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 1.00800000E+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 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 13 7 11 6 5 10 4 3 6 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 GL4 NME %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 26 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 5.53000000E+02 4.50000000E+02 3.10000000E+02 3.40000000E+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 9.60000000E-01 1.36400000E+00 1.52600000E+00 1.09000000E+00 1.01000000E+00 1.44900000E+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 8.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+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 2.33874220E+00 2.09439600E+00 1.97222290E+00 1.91986300E+00 1.91113635E+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 2.00000000E+00 4.00000000E-01 0.00000000E+00 8.00000000E-01 8.00000000E-02 2.30000000E+00 1.55555556E-01 1.50000000E-01 2.00000000E-01 2.00000000E-01 1.60000000E-01 1.05000000E+01 1.00000000E+00 1.10000000E+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 3.00000000E+00 3.00000000E+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 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 54 57 5 54 66 5 51 69 5 51 72 5 39 42 3 39 45 3 30 33 3 30 36 3 24 27 8 18 21 9 81 84 8 81 87 8 81 90 8 75 78 9 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 60 63 1 60 75 2 48 51 6 48 54 6 39 48 4 30 39 7 24 30 7 24 60 4 18 24 10 75 81 10 %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 69 51 72 8 60 75 78 2 57 54 66 8 48 51 69 10 48 51 72 10 48 54 57 10 48 54 66 10 45 39 48 4 42 39 45 5 42 39 48 4 36 30 39 12 33 30 36 5 33 30 39 12 30 39 42 12 30 39 45 12 27 24 30 14 27 24 60 15 24 30 33 12 24 30 36 12 21 18 24 17 18 24 27 18 87 81 90 21 84 81 87 21 84 81 90 21 78 75 81 17 75 81 84 18 75 81 87 18 75 81 90 18 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 63 60 75 1 60 75 81 3 51 48 54 9 39 48 51 11 39 48 54 11 30 24 60 13 30 39 48 13 24 30 39 16 24 60 63 6 24 60 75 7 18 24 30 19 18 24 60 20 %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 63 60 75 78 1 63 60 -75 78 2 60 75 81 84 3 60 75 81 87 3 60 75 81 90 3 54 48 51 69 9 54 48 51 72 9 51 48 54 57 9 51 48 54 66 9 45 39 48 51 3 45 39 48 54 3 42 39 48 51 3 42 39 48 54 3 39 48 51 69 9 39 48 51 72 9 39 48 54 57 9 39 48 54 66 9 36 30 24 60 10 36 30 39 42 11 36 30 39 45 11 36 30 39 48 10 33 30 24 60 10 33 30 39 42 11 33 30 39 45 11 33 30 39 48 10 27 24 30 33 10 27 24 30 36 10 27 24 30 39 10 27 24 60 63 7 27 24 -60 63 8 27 24 60 75 3 24 30 39 42 14 24 30 39 45 14 24 60 75 78 2 21 18 24 27 3 21 18 24 30 3 21 18 24 60 3 18 24 30 33 10 18 24 30 36 10 78 75 81 84 3 78 75 81 87 3 78 75 81 90 3 48 57 -54 -66 16 48 69 -51 -72 16 12 24 -18 -21 17 60 81 -75 -78 17 %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 60 3 3 12 18 24 2 63 60 75 81 2 39 30 24 60 10 30 24 60 63 3 30 24 60 75 12 30 24 -60 75 13 30 24 -60 75 5 30 24 -60 75 6 30 39 48 51 3 30 39 48 54 3 24 30 39 48 10 24 60 75 81 2 18 24 30 39 10 18 24 60 63 3 18 24 60 75 3 3 18 -12 -15 15 24 75 -60 -63 15 39 51 -48 -54 15 %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 21 7 8 9 8 9 10 11 12 13 14 21 22 26 9 10 11 21 10 11 12 13 14 15 16 17 21 22 26 27 28 11 12 13 14 21 22 26 12 13 14 15 16 17 18 19 21 22 26 13 14 15 16 17 21 14 15 16 17 21 15 16 17 18 19 20 21 23 24 25 16 17 18 19 17 18 19 18 19 20 23 24 25 19 20 23 24 25 20 23 24 25 23 22 26 27 28 29 30 31 26 27 28 0 25 0 27 28 29 30 31 28 29 30 31 29 30 31 30 31 31 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 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 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 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 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 1.20000000E+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 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