%VERSION VERSION_STAMP = V0001.000 DATE = 04/10/08 22:25:57 %FLAG TITLE %FORMAT(20a4) ALA %FLAG POINTERS %FORMAT(10I8) 50 7 25 24 54 32 94 70 0 0 251 5 24 32 70 8 14 20 7 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O %FLAG CHARGE %FORMAT(5E16.8) -7.37589504E+00 5.36238555E+00 -5.05359046E-01 2.20129028E+00 -4.19023611E+00 1.41091624E+00 1.41091624E+00 1.41091624E+00 1.03907928E+01 -1.01157272E+01 -7.37589504E+00 5.36238555E+00 -5.05359046E-01 2.20129028E+00 -4.19023611E+00 1.41091624E+00 1.41091624E+00 1.41091624E+00 1.03907928E+01 -1.01157272E+01 -7.37589504E+00 5.36238555E+00 -5.05359046E-01 2.20129028E+00 -4.19023611E+00 1.41091624E+00 1.41091624E+00 1.41091624E+00 1.03907928E+01 -1.01157272E+01 -7.37589504E+00 5.36238555E+00 -5.05359046E-01 2.20129028E+00 -4.19023611E+00 1.41091624E+00 1.41091624E+00 1.41091624E+00 1.03907928E+01 -1.01157272E+01 -7.37589504E+00 5.36238555E+00 -5.05359046E-01 2.20129028E+00 -4.19023611E+00 1.41091624E+00 1.41091624E+00 1.41091624E+00 1.03907928E+01 -1.01157272E+01 %FLAG MASS %FORMAT(5E16.8) 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 1.20100000E+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 1.20100000E+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 1.20100000E+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 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 3 5 5 5 6 7 1 2 3 4 3 5 5 5 6 7 1 2 3 4 3 5 5 5 6 7 1 2 3 4 3 5 5 5 6 7 1 2 3 4 3 5 5 5 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 9 4 7 6 5 3 2 1 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) ALA ALA ALA ALA ALA %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 11 21 31 41 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 3.53700000E-01 8.83600000E-01 2.27000000E-01 1.01590000E+00 3.45100000E-01 2.25900000E-01 1.55555556E-01 7.78400000E-01 6.57000000E-02 5.60000000E-02 8.00000000E-01 8.00000000E-02 6.83900000E-01 1.45370000E+00 4.61500000E-01 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 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+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 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 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) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 6.20665997E+04 5.94667300E+01 6.78771368E+04 3.25969625E+03 8.96776989E+04 1.07193646E+02 9.71708117E+04 4.98586848E+03 7.51607703E+03 8.82619071E+05 2.27577561E+03 9.24822270E+05 6.01816484E+04 8.61541883E+04 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 3.69471530E+04 5.44261042E+04 5.74393458E+05 3.79876399E+05 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 6.75612247E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 1.43076527E+01 1.36131731E+02 2.59456373E+00 1.26919150E+02 1.76949863E+01 2.17257828E+01 6.53361429E+02 1.82891803E+01 5.99015525E+02 9.40505980E+01 1.12529845E+02 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 9.21192136E+01 1.11805549E+02 5.55666448E+02 5.64885984E+02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 12 15 3 12 18 3 12 21 3 6 9 4 0 3 7 42 45 3 42 48 3 42 51 3 36 39 4 30 33 7 72 75 3 72 78 3 72 81 3 66 69 4 60 63 7 102 105 3 102 108 3 102 111 3 96 99 4 90 93 7 132 135 3 132 138 3 132 141 3 126 129 4 120 123 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 24 27 1 24 30 2 6 12 5 6 24 6 0 6 8 54 57 1 54 60 2 36 42 5 36 54 6 30 36 8 84 87 1 84 90 2 66 72 5 66 84 6 60 66 8 114 117 1 114 120 2 96 102 5 96 114 6 90 96 8 144 147 1 126 132 5 126 144 6 120 126 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 24 30 33 2 18 12 21 4 15 12 18 4 15 12 21 4 9 6 12 6 9 6 24 7 6 12 15 8 6 12 18 8 6 12 21 8 3 0 6 11 0 6 9 12 54 60 63 2 48 42 51 4 45 42 48 4 45 42 51 4 39 36 42 6 39 36 54 7 36 42 45 8 36 42 48 8 36 42 51 8 33 30 36 11 30 36 39 12 84 90 93 2 78 72 81 4 75 72 78 4 75 72 81 4 69 66 72 6 69 66 84 7 66 72 75 8 66 72 78 8 66 72 81 8 63 60 66 11 60 66 69 12 114 120 123 2 108 102 111 4 105 102 108 4 105 102 111 4 99 96 102 6 99 96 114 7 96 102 105 8 96 102 108 8 96 102 111 8 93 90 96 11 90 96 99 12 138 132 141 4 135 132 138 4 135 132 141 4 129 126 132 6 129 126 144 7 126 132 135 8 126 132 138 8 126 132 141 8 123 120 126 11 120 126 129 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 27 24 30 1 24 30 36 3 12 6 24 5 6 24 27 9 6 24 30 10 0 6 12 13 0 6 24 14 57 54 60 1 54 60 66 3 42 36 54 5 36 54 57 9 36 54 60 10 30 36 42 13 30 36 54 14 87 84 90 1 84 90 96 3 72 66 84 5 66 84 87 9 66 84 90 10 60 66 72 13 60 66 84 14 117 114 120 1 114 120 126 3 102 96 114 5 96 114 117 9 96 114 120 10 90 96 102 13 90 96 114 14 132 126 144 5 126 144 147 9 120 126 132 13 120 126 144 14 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 27 24 30 33 1 27 24 -30 33 2 24 30 36 39 3 21 12 6 24 10 18 12 6 24 10 15 12 6 24 10 9 6 12 15 10 9 6 12 18 10 9 6 12 21 10 9 6 24 27 14 9 6 -24 27 15 9 6 24 30 3 6 24 30 33 2 3 0 6 9 3 3 0 6 12 3 3 0 6 24 3 0 6 12 15 10 0 6 12 18 10 0 6 12 21 10 57 54 60 63 1 57 54 -60 63 2 54 60 66 69 3 51 42 36 54 10 48 42 36 54 10 45 42 36 54 10 39 36 42 45 10 39 36 42 48 10 39 36 42 51 10 39 36 54 57 14 39 36 -54 57 15 39 36 54 60 3 36 54 60 63 2 33 30 36 39 3 33 30 36 42 3 33 30 36 54 3 30 36 42 45 10 30 36 42 48 10 30 36 42 51 10 87 84 90 93 1 87 84 -90 93 2 84 90 96 99 3 81 72 66 84 10 78 72 66 84 10 75 72 66 84 10 69 66 72 75 10 69 66 72 78 10 69 66 72 81 10 69 66 84 87 14 69 66 -84 87 15 69 66 84 90 3 66 84 90 93 2 63 60 66 69 3 63 60 66 72 3 63 60 66 84 3 60 66 72 75 10 60 66 72 78 10 60 66 72 81 10 117 114 120 123 1 117 114 -120 123 2 114 120 126 129 3 111 102 96 114 10 108 102 96 114 10 105 102 96 114 10 99 96 102 105 10 99 96 102 108 10 99 96 102 111 10 99 96 114 117 14 99 96 -114 117 15 99 96 114 120 3 96 114 120 123 2 93 90 96 99 3 93 90 96 102 3 93 90 96 114 3 90 96 102 105 10 90 96 102 108 10 90 96 102 111 10 141 132 126 144 10 138 132 126 144 10 135 132 126 144 10 129 126 132 135 10 129 126 132 138 10 129 126 132 141 10 129 126 144 147 14 129 126 -144 147 15 123 120 126 129 3 123 120 126 132 3 123 120 126 144 3 120 126 132 135 10 120 126 132 138 10 120 126 132 141 10 24 36 -30 -33 20 54 66 -60 -63 20 84 96 -90 -93 20 114 126 -120 -123 20 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 27 24 30 36 2 24 30 36 42 4 24 30 -36 42 5 24 30 -36 42 6 24 30 36 54 7 24 30 -36 54 8 24 30 -36 54 9 12 6 24 27 3 12 6 24 30 11 12 6 -24 30 12 12 6 -24 30 13 6 24 30 36 2 0 6 24 27 3 0 6 24 30 16 0 6 -24 30 17 0 6 -24 30 18 57 54 60 66 2 54 60 66 72 4 54 60 -66 72 5 54 60 -66 72 6 54 60 66 84 7 54 60 -66 84 8 54 60 -66 84 9 42 36 54 57 3 42 36 54 60 11 42 36 -54 60 12 42 36 -54 60 13 36 54 60 66 2 30 36 54 57 3 30 36 54 60 16 30 36 -54 60 17 30 36 -54 60 18 87 84 90 96 2 84 90 96 102 4 84 90 -96 102 5 84 90 -96 102 6 84 90 96 114 7 84 90 -96 114 8 84 90 -96 114 9 72 66 84 87 3 72 66 84 90 11 72 66 -84 90 12 72 66 -84 90 13 66 84 90 96 2 60 66 84 87 3 60 66 84 90 16 60 66 -84 90 17 60 66 -84 90 18 117 114 120 126 2 114 120 126 132 4 114 120 -126 132 5 114 120 -126 132 6 114 120 126 144 7 114 120 -126 144 8 114 120 -126 144 9 102 96 114 117 3 102 96 114 120 11 102 96 -114 120 12 102 96 -114 120 13 96 114 120 126 2 90 96 114 117 3 90 96 114 120 16 90 96 -114 120 17 90 96 -114 120 18 132 126 144 147 3 120 126 144 147 3 6 30 -24 -27 19 36 60 -54 -57 19 66 90 -84 -87 19 96 120 -114 -117 19 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 9 4 5 6 7 8 9 10 11 12 13 5 6 7 8 9 10 11 6 7 8 9 10 11 7 8 9 8 9 9 10 11 12 13 14 15 19 11 12 13 12 13 14 15 16 17 18 19 20 21 13 14 15 19 14 15 16 17 18 19 20 21 22 23 15 16 17 18 19 20 21 16 17 18 19 20 21 17 18 19 18 19 19 20 21 22 23 24 25 29 21 22 23 22 23 24 25 26 27 28 29 30 31 23 24 25 29 24 25 26 27 28 29 30 31 32 33 25 26 27 28 29 30 31 26 27 28 29 30 31 27 28 29 28 29 29 30 31 32 33 34 35 39 31 32 33 32 33 34 35 36 37 38 39 40 41 33 34 35 39 34 35 36 37 38 39 40 41 42 43 35 36 37 38 39 40 41 36 37 38 39 40 41 37 38 39 38 39 39 40 41 42 43 44 45 49 41 42 43 42 43 44 45 46 47 48 49 50 43 44 45 49 44 45 46 47 48 49 50 45 46 47 48 49 50 46 47 48 49 50 47 48 49 48 49 49 50 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.55000000E+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 1.70000000E+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 1.70000000E+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 1.70000000E+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 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 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 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 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 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 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01