%VERSION VERSION_STAMP = V0001.000 DATE = 05/29/02 12:05:35 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 64 11 24 35 50 37 85 35 0 0 231 9 35 37 35 21 33 15 21 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HA CB HB2 HB3 CG OD1 OD2 HB CG ND1 HD1 CE1 HE1 NE2 CD2 HD2 HB CG CD1 HD1 CE1 HE1 CZ OH CE2 HE2 CD2 HD2 HA CB HB2 HB3 CG OD1 OD2 HB CG ND1 HD1 CE1 HE1 NE2 CD2 HD2 HB CG ND1 HD1 CE1 HE1 NE2 CD2 HD2 HA CB HB2 HB3 CG OD1 ND2 HD21HD22ZN FE %FLAG CHARGE %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 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 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 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 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 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 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 0.00000000E+00 %FLAG MASS %FORMAT(5E16.8) 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 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 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 6.53700000E+01 5.58500000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 4 4 5 3 6 7 3 8 6 3 9 1 3 3 5 3 5 3 4 3 5 3 5 1 2 1 1 3 4 4 5 3 6 7 3 8 6 3 9 5 3 6 7 3 8 6 3 9 1 2 1 1 3 4 6 7 7 10 11 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 5 4 3 2 1 1 7 7 6 4 4 2 2 1 1 7 9 8 4 6 3 5 3 3 2 1 1 6 5 4 3 2 1 1 7 7 6 4 4 2 2 1 1 7 7 6 4 4 2 2 1 1 6 7 4 3 4 3 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 2 3 5 8 12 17 23 30 38 47 57 4 5 6 9 13 18 24 31 39 48 58 7 8 9 10 14 19 25 32 40 49 59 11 12 13 14 15 20 26 33 41 50 60 16 17 18 19 20 21 27 34 42 51 61 22 23 24 25 26 27 28 35 43 52 62 29 30 31 32 33 34 35 36 44 53 63 37 38 39 40 41 42 43 44 45 54 64 46 47 48 49 50 51 52 53 54 55 65 56 57 58 59 60 61 62 63 64 65 66 %FLAG RESIDUE_LABEL %FORMAT(20a4) ACA IMD TYK ACA IMD IMD AAA ZN2 FE3 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 8 17 29 36 45 54 63 64 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 6.56000000E+02 3.17390000E+02 3.17000000E+02 5.89614200E+02 3.67000000E+02 4.10000000E+02 3.67000000E+02 4.88000000E+02 4.34000000E+02 4.77000000E+02 4.22000000E+02 5.12000000E+02 3.71000000E+02 3.67000000E+02 4.69000000E+02 4.69000000E+02 6.04029200E+02 4.34000000E+02 5.70000000E+02 4.90000000E+02 5.98887400E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.25000000E+00 1.09800000E+00 1.52200000E+00 1.10650000E+00 1.08000000E+00 1.39400000E+00 1.08000000E+00 1.33500000E+00 1.01000000E+00 1.34300000E+00 1.38500000E+00 1.37500000E+00 1.08200000E+00 1.08000000E+00 1.40000000E+00 1.40900000E+00 1.09390000E+00 1.01000000E+00 1.22900000E+00 1.33500000E+00 1.09790000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 6.70000000E+01 6.90000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 7.00000000E+01 3.50000000E+01 8.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.19911580E+00 1.91113635E+00 1.91113635E+00 2.04203610E+00 1.91113635E+00 1.93906163E+00 2.09439600E+00 2.09439600E+00 2.04203610E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.13122246E+00 2.31901997E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.14501057E+00 2.09439600E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00 1.93906163E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 5.00000000E+00 1.40000000E+00 2.40000000E+00 2.32500000E+00 5.15000000E+00 3.62500000E+00 2.00000000E+00 2.50000000E+00 8.00000000E-01 8.00000000E-02 1.05000000E+01 1.10000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 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 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 6.55825601E+03 8.59947003E+04 7.62451550E+04 4.77908183E+04 5.71629601E+03 8.96776989E+04 9.95480466E+05 8.82619071E+05 6.06829342E+05 7.91627154E+04 9.44293233E+05 1.07193646E+02 2.56678134E+03 2.27577561E+03 1.02595236E+03 8.90987508E+01 2.12601181E+03 1.39982777E-01 4.33325458E+03 5.98885646E+04 5.30987710E+04 3.23283631E+04 3.76169105E+03 5.46147253E+04 4.90239937E+01 2.43828624E+03 5.34045360E+03 7.18621074E+04 6.37148278E+04 3.93690817E+04 4.64559155E+03 6.58473870E+04 6.63368273E+01 3.03448006E+03 3.76169105E+03 1.03626171E+04 1.52291697E+05 1.35025810E+05 7.94687196E+04 8.95314766E+03 1.37370309E+05 9.42394243E+01 5.70107345E+03 7.15958311E+03 1.30534172E+04 5.83664086E+03 9.05604920E+04 8.02933056E+04 4.58650634E+04 5.02154617E+03 8.09051440E+04 4.35780396E+01 3.14738223E+03 3.98456329E+03 7.07281693E+03 3.76866485E+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 2.00642027E+01 1.18043746E+02 1.04660679E+02 1.03580945E+02 1.85196588E+01 1.36131731E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 1.26451907E+02 8.01323529E+02 2.59456373E+00 2.06278363E+01 1.82891803E+01 1.53505284E+01 2.33864085E+00 2.09604198E+01 9.37598976E-02 1.63092814E+01 9.85097219E+01 8.73413012E+01 8.51921330E+01 1.50233639E+01 1.05031585E+02 1.73473071E+00 1.20953369E+01 1.81057616E+01 1.07908863E+02 9.56748258E+01 9.40124296E+01 1.66953734E+01 1.15327881E+02 2.01792524E+00 1.34932874E+01 1.50233639E+01 4.93004251E+01 3.07067228E+02 2.72253852E+02 2.61092235E+02 4.53055819E+01 3.25611468E+02 4.70145463E+00 3.61528182E+01 4.05142409E+01 1.06933594E+02 3.39366773E+01 2.17188406E+02 1.92564933E+02 1.81931853E+02 3.11210660E+01 2.29199264E+02 2.93238965E+00 2.46382853E+01 2.77220983E+01 7.21971672E+01 4.83381030E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 2 3 9 2 42 45 5 33 36 7 27 30 9 21 24 13 78 81 14 72 75 14 60 63 14 54 57 14 87 90 2 87 93 2 126 129 5 117 120 7 111 114 9 105 108 13 153 156 5 144 147 7 138 141 9 132 135 13 177 180 18 177 183 18 162 165 2 162 168 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 1 3 12 3 0 3 4 39 42 6 33 39 8 27 33 10 24 27 11 24 42 12 72 78 15 66 69 1 66 72 16 60 66 16 54 60 15 51 54 15 51 78 15 48 51 17 96 99 1 96 102 1 87 96 3 84 87 4 123 126 6 117 123 8 111 117 10 108 111 11 108 126 12 150 153 6 144 150 8 138 144 10 135 138 11 135 153 12 171 174 19 171 177 20 162 171 3 159 162 21 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 9 3 12 2 6 3 9 3 6 3 12 2 0 3 6 5 0 3 9 5 39 42 45 7 36 33 39 8 30 27 33 10 27 33 36 12 24 27 30 14 24 42 45 17 21 24 27 18 21 24 42 19 75 72 78 20 72 78 81 20 66 72 75 22 63 60 66 22 57 54 60 20 54 60 63 20 51 54 57 20 51 78 81 20 93 87 96 2 90 87 93 3 90 87 96 2 84 87 90 5 84 87 93 5 123 126 129 7 120 117 123 8 114 111 117 10 111 117 120 12 108 111 114 14 108 126 129 17 105 108 111 18 105 108 126 19 150 153 156 7 147 144 150 8 141 138 144 10 138 144 147 12 135 138 141 14 135 153 156 17 132 135 138 18 132 135 153 19 180 177 183 27 171 177 180 29 171 177 183 29 168 162 171 2 165 162 168 3 165 162 171 2 159 162 165 32 159 162 168 32 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 3 12 15 4 3 12 18 4 0 3 12 6 33 39 42 9 27 24 42 11 27 33 39 13 24 27 33 15 24 42 39 16 69 66 72 21 66 72 78 23 60 66 69 21 60 66 72 24 54 51 78 25 54 60 66 23 51 54 60 25 51 78 72 25 48 51 54 26 48 51 78 26 99 96 102 1 87 96 99 4 87 96 102 4 84 87 96 6 117 123 126 9 111 108 126 11 111 117 123 13 108 111 117 15 108 126 123 16 144 150 153 9 138 135 153 11 138 144 150 13 135 138 144 15 135 153 150 16 174 171 177 28 162 171 174 30 162 171 177 31 159 162 171 33 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 9 3 12 15 1 9 3 12 18 1 6 3 12 15 1 6 3 12 18 1 36 33 39 42 3 33 39 42 45 5 30 27 24 42 4 30 27 33 36 6 30 27 33 39 6 27 24 42 45 7 24 27 33 36 6 21 24 27 30 4 21 24 27 33 4 21 24 42 39 7 21 24 42 45 7 75 72 78 81 8 69 66 72 75 8 66 72 78 81 8 63 60 66 69 8 63 60 66 72 8 60 66 72 75 8 57 54 51 78 8 57 54 60 63 8 57 54 60 66 8 54 51 78 81 8 51 54 60 63 8 51 78 72 75 8 48 51 54 57 8 48 51 78 81 8 93 87 96 99 1 93 87 96 102 1 90 87 96 99 1 90 87 96 102 1 120 117 123 126 3 117 123 126 129 5 114 111 108 126 4 114 111 117 120 6 114 111 117 123 6 111 108 126 129 7 108 111 117 120 6 105 108 111 114 4 105 108 111 117 4 105 108 126 123 7 105 108 126 129 7 147 144 150 153 3 144 150 153 156 5 141 138 135 153 4 141 138 144 147 6 141 138 144 150 6 138 135 153 156 7 135 138 144 147 6 132 135 138 141 4 132 135 138 144 4 132 135 153 150 7 132 135 153 156 7 174 171 177 180 9 174 171 -177 180 10 174 171 177 183 9 174 171 -177 183 10 168 162 171 174 11 168 162 -171 174 12 168 162 171 177 2 165 162 171 174 11 165 162 -171 174 2 165 162 -171 174 12 165 162 171 177 2 162 171 177 180 10 162 171 177 183 10 24 39 -42 -45 14 27 39 -33 -36 14 24 33 -27 -30 15 21 27 -24 -42 15 51 72 -78 -81 14 66 78 -72 -75 14 54 66 -60 -63 14 51 60 -54 -57 14 108 123 -126 -129 14 111 123 -117 -120 14 108 117 -111 -114 15 105 111 -108 -126 15 135 150 -153 -156 14 138 150 -144 -147 14 135 144 -138 -141 15 132 138 -135 -153 15 171 180 -177 -183 15 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 15 2 0 3 12 18 2 33 27 -24 42 4 27 24 -42 39 7 27 33 -39 42 3 24 27 -33 39 6 24 42 -39 33 5 69 66 72 78 8 60 54 51 78 8 60 66 -72 78 8 54 51 78 72 8 54 60 66 69 8 54 60 -66 72 8 51 54 60 66 8 51 78 -72 66 8 48 51 54 60 8 48 51 78 72 8 84 87 96 99 2 84 87 96 102 2 117 111 -108 126 4 111 108 -126 123 7 111 117 -123 126 3 108 111 -117 123 6 108 126 -123 117 5 144 138 -135 153 4 138 135 -153 150 7 138 144 -150 153 3 135 138 -144 150 6 135 153 -150 144 5 159 162 171 174 2 159 162 171 177 2 3 15 -12 -18 13 54 78 -51 -48 14 87 99 -96 -102 13 162 177 -171 -174 13 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 3 4 5 6 7 4 5 6 7 5 6 7 6 7 7 0 9 10 11 12 14 15 16 10 11 12 13 14 15 16 11 12 13 14 15 16 12 13 14 15 13 14 15 16 14 15 15 16 16 0 18 19 20 21 25 27 28 19 20 21 22 23 25 26 27 28 20 21 22 23 24 25 27 28 21 22 23 27 22 23 24 25 26 27 23 24 25 24 25 26 27 28 25 26 27 26 27 28 27 28 28 0 30 31 32 33 34 35 31 32 33 34 35 32 33 34 35 33 34 35 34 35 35 0 37 38 39 40 42 43 44 38 39 40 41 42 43 44 39 40 41 42 43 44 40 41 42 43 41 42 43 44 42 43 43 44 44 0 46 47 48 49 51 52 53 47 48 49 50 51 52 53 48 49 50 51 52 53 49 50 51 52 50 51 52 53 51 52 52 53 53 0 55 56 57 58 59 60 56 57 58 59 60 61 62 57 58 59 60 58 59 60 59 60 61 62 60 61 62 61 62 62 0 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) hd CT HC HC C O2 O2 HA CC NA H CR H5 NB CV H4 ht CA CA HA CA HA C O2 CA HA CA HA hd CT HC HC C O2 O2 HA CC NA H CR H5 NB CV H4 HA CC NA H CR H5 NB CV H4 hn CT HC HC C O N H H Zn FE %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M E E M M B E B E E M E M B B E B E B E S E S E M M E E M E E M M B E B E E M E M M B E B E E M E M M E E M E B E E M M %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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.00000000E-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 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 8.00000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.00000000E-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 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 8.00000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.00000000E-01