%VERSION VERSION_STAMP = V0001.000 DATE = 05/07/14 15:32:11 %FLAG TITLE %FORMAT(20a4) ACE %FLAG POINTERS %FORMAT(10I8) 26 7 13 12 28 14 56 27 0 0 116 4 12 14 27 7 12 14 7 0 0 0 0 0 0 0 0 0 7 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HH31CH3 HH32HH33C O N H CA HA2 HA3 C O N H CA HA2 HA3 C O N 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 -7.57501011E+00 4.95464337E+00 -4.59201960E-01 1.27191654E+00 1.27191654E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -4.59201960E-01 1.27191654E+00 1.27191654E+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 ATOMIC_NUMBER %FORMAT(10I8) 1 6 1 1 6 8 7 1 6 1 1 6 8 7 1 6 1 1 6 8 7 1 6 1 1 1 %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 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 4 5 6 2 7 7 3 4 5 6 2 7 7 3 4 5 6 2 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 7 4 3 7 3 7 4 7 4 3 7 3 7 4 7 4 3 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 GLY GLY NME %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 14 21 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+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 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 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+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 1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.92160833E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 1.70000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 8.00000000E-01 8.50000000E-01 0.00000000E+00 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+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 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+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 24 27 5 24 30 5 18 21 6 45 48 5 45 51 5 39 42 6 66 69 5 66 72 5 66 75 5 60 63 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 33 36 1 33 39 2 24 33 4 18 24 7 54 57 1 54 60 2 45 54 4 39 45 7 60 66 7 %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 33 39 42 2 30 24 33 8 27 24 30 9 27 24 33 8 21 18 24 10 18 24 27 11 18 24 30 11 54 60 63 2 51 45 54 8 48 45 51 9 48 45 54 8 42 39 45 10 39 45 48 11 39 45 51 11 72 66 75 9 69 66 72 9 69 66 75 9 63 60 66 10 60 66 69 11 60 66 72 11 60 66 75 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 36 33 39 1 33 39 45 3 24 33 36 6 24 33 39 7 18 24 33 12 57 54 60 1 54 60 66 3 45 54 57 6 45 54 60 7 39 45 54 12 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 15 12 18 21 1 15 12 -18 21 2 12 18 24 27 3 12 18 24 30 3 9 3 12 15 8 9 3 -12 15 3 9 3 -12 15 9 9 3 12 18 3 6 3 12 15 8 6 3 -12 15 3 6 3 -12 15 9 6 3 12 18 3 3 12 18 21 2 0 3 12 15 8 0 3 -12 15 3 0 3 -12 15 9 0 3 12 18 3 36 33 39 42 1 36 33 -39 42 2 33 39 45 48 3 33 39 45 51 3 30 24 33 36 8 30 24 -33 36 3 30 24 -33 36 9 30 24 33 39 3 27 24 33 36 8 27 24 -33 36 3 27 24 -33 36 9 27 24 33 39 3 24 33 39 42 2 21 18 24 27 3 21 18 24 30 3 21 18 24 33 3 57 54 60 63 1 57 54 -60 63 2 54 60 66 69 3 54 60 66 72 3 54 60 66 75 3 51 45 54 57 8 51 45 -54 57 3 51 45 -54 57 9 51 45 54 60 3 48 45 54 57 8 48 45 -54 57 3 48 45 -54 57 9 48 45 54 60 3 45 54 60 63 2 42 39 45 48 3 42 39 45 51 3 42 39 45 54 3 63 60 66 69 3 63 60 66 72 3 63 60 66 75 3 12 24 -18 -21 14 33 45 -39 -42 14 54 66 -60 -63 14 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 24 2 12 18 24 33 4 12 18 -24 33 5 12 18 -24 33 6 12 18 -24 33 7 3 12 18 24 2 36 33 39 45 2 33 39 45 54 4 33 39 -45 54 5 33 39 -45 54 6 33 39 -45 54 7 24 33 39 45 2 18 24 33 36 3 18 24 33 39 10 18 24 -33 39 11 18 24 -33 39 12 18 24 -33 39 7 57 54 60 66 2 45 54 60 66 2 39 45 54 57 3 39 45 54 60 10 39 45 -54 60 11 39 45 -54 60 12 39 45 -54 60 7 3 18 -12 -15 13 24 39 -33 -36 13 45 60 -54 -57 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 12 7 8 9 8 9 10 11 12 13 14 9 10 11 12 10 11 12 13 14 15 16 11 12 13 14 12 13 14 13 14 15 16 17 18 19 14 15 16 15 16 17 18 19 20 21 16 17 18 19 17 18 19 20 21 22 23 18 19 20 21 19 20 21 20 21 22 23 24 25 26 21 22 23 22 23 24 25 26 23 24 25 26 24 25 26 25 26 26 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 H1 C O N H CT H1 H1 C O N H CT H1 H1 H1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA M E M E E M E M E M E E M E 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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+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 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 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 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0