%VERSION VERSION_STAMP = V0001.000 DATE = 06/12/12 10:22:36 %FLAG TITLE %FORMAT(20a4) DB8 %FLAG POINTERS %FORMAT(10I8) 73 10 37 39 88 54 149 85 0 0 411 1 39 54 85 22 45 14 14 0 0 0 0 0 0 0 0 0 73 0 0 %FLAG ATOM_NAME %FORMAT(20a4) CAP HAY HAZ CAR HA2 HA3 NBI HBI CAO HAW HAX HAV CAS HA4 HA5 CAQ HA0 HA1 NBH HBH CAC HAD HAE CAM HAR HAS CAN HAT HAU OAW CBD CAK HAO HAN CBC OAV CAA HAB HAC HAA CAL HAP HAQ CBG CBF NAT H04 CAH HAH HAI CBA CAG NAD CBE NAU H05 CBB CAJ HAM HAL CAZ CL2 CAI HAJ HAK CAY CL1 CAX O02 C01 H02 H03 H01 %FLAG CHARGE %FORMAT(5E16.8) 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 5.19335550E+00 0.00000000E+00 1.03867110E+00 -7.28892000E-02 -7.28892000E-02 -7.28892000E-02 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 5.19335550E+00 0.00000000E+00 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 2.29600980E+00 -7.28892000E-02 -7.28892000E-02 -2.69690040E+00 1.05689340E+00 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 1.07511570E+00 -2.69690040E+00 1.03867110E+00 -7.28892000E-02 -7.28892000E-02 -7.28892000E-02 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 -3.09779100E-01 1.07511570E+00 -4.06357290E+00 0.00000000E+00 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 -3.28001400E-01 1.07511570E+00 -1.35573912E+01 1.07511570E+00 -4.06357290E+00 0.00000000E+00 1.05689340E+00 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 -3.09779100E-01 -7.28892000E-01 1.05689340E+00 -7.28892000E-02 -7.28892000E-02 -3.09779100E-01 -7.28892000E-01 1.05689340E+00 -2.69690040E+00 1.03867110E+00 -7.28892000E-02 -7.28892000E-02 -7.28892000E-02 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+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 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 3.54500000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 3.54500000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 1 2 2 3 4 1 2 2 2 1 2 2 1 2 2 3 4 1 2 2 1 5 5 1 6 6 7 8 1 5 5 8 7 1 6 6 6 1 5 5 8 8 3 4 1 6 6 8 9 3 8 3 4 8 1 5 5 8 10 1 5 5 8 10 8 7 1 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 18 9 8 15 6 5 12 8 7 3 2 1 8 5 4 8 4 3 8 4 9 5 4 7 5 4 6 3 2 8 12 11 5 4 11 8 4 2 1 1 8 4 3 10 8 7 4 7 4 3 6 3 1 5 9 3 11 10 5 4 7 4 6 4 3 4 2 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 2 3 5 8 12 17 23 30 38 47 4 5 6 9 13 18 24 31 39 48 7 8 9 10 14 19 25 32 40 49 11 12 13 14 15 20 26 33 41 50 16 17 18 19 20 21 27 34 42 51 22 23 24 25 26 27 28 35 43 52 29 30 31 32 33 34 35 36 44 53 37 38 39 40 41 42 43 44 45 54 46 47 48 49 50 51 52 53 54 55 %FLAG RESIDUE_LABEL %FORMAT(20a4) DB8 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.38700000E+02 3.03100000E+02 2.93600000E+02 3.69000000E+02 3.37300000E+02 3.35900000E+02 3.01500000E+02 3.92600000E+02 3.28300000E+02 5.89700000E+02 3.31300000E+02 5.60500000E+02 3.90500000E+02 4.62600000E+02 4.01200000E+02 3.32700000E+02 3.31300000E+02 4.15600000E+02 5.62400000E+02 9.94700000E+02 4.10800000E+02 3.28800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09100000E+00 1.53500000E+00 1.49900000E+00 1.03300000E+00 1.09200000E+00 1.09300000E+00 1.43900000E+00 1.35700000E+00 1.50800000E+00 1.32400000E+00 1.50500000E+00 1.33900000E+00 1.45100000E+00 1.35500000E+00 1.01400000E+00 1.45800000E+00 1.50500000E+00 1.43100000E+00 1.33800000E+00 1.14300000E+00 1.39120000E+00 1.72200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.60200000E+01 6.44500000E+01 6.28400000E+01 4.61900000E+01 3.90400000E+01 4.90200000E+01 4.63700000E+01 6.32100000E+01 4.63600000E+01 6.77800000E+01 3.94300000E+01 6.42100000E+01 3.91800000E+01 5.08400000E+01 6.87700000E+01 7.10400000E+01 4.70300000E+01 6.39300000E+01 6.43300000E+01 6.41900000E+01 6.66900000E+01 6.40800000E+01 6.43000000E+01 6.39100000E+01 4.70000000E+01 7.06400000E+01 6.54900000E+01 7.06400000E+01 6.57300000E+01 4.96200000E+01 6.31700000E+01 4.97300000E+01 6.65100000E+01 4.64600000E+01 6.42200000E+01 6.45500000E+01 4.73500000E+01 5.93700000E+01 6.94500000E+01 6.61500000E+01 4.83400000E+01 6.55400000E+01 6.98000000E+01 6.28200000E+01 6.27000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.95023174E+00 1.99526126E+00 1.93103311E+00 1.92178286E+00 1.93277844E+00 1.88338560E+00 1.92073567E+00 1.93085858E+00 1.92108473E+00 1.89228679E+00 1.89106506E+00 1.95634040E+00 1.91200902E+00 1.89926811E+00 1.96681238E+00 2.12738274E+00 1.92841512E+00 1.95616586E+00 2.15408629E+00 2.14710497E+00 2.06978685E+00 1.95040628E+00 2.14483604E+00 2.03488025E+00 1.93696723E+00 2.10696238E+00 2.16508187E+00 2.10696238E+00 2.14815216E+00 2.00520964E+00 2.15914774E+00 1.91916487E+00 1.94848641E+00 2.00625684E+00 2.18026624E+00 2.12982620E+00 1.90834382E+00 3.10878180E+00 2.12092502E+00 2.15775148E+00 2.01795055E+00 2.17293585E+00 2.18148797E+00 2.14413791E+00 2.01402355E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 3.83333333E-01 2.50000000E-01 0.00000000E+00 1.05000000E+00 0.00000000E+00 6.65000000E+00 1.15000000E+00 3.80000000E-01 1.90000000E+00 6.75000000E-01 1.00000000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 2.27401052E+04 2.01823541E+02 9.95480466E+05 2.01791425E+04 9.44293233E+05 2.56678134E+03 9.14716912E+00 2.12601181E+03 1.39982777E-01 9.71708117E+04 1.41077189E+03 8.96776989E+04 1.07193646E+02 7.51607703E+03 6.78771368E+04 8.79040886E+02 6.20665997E+04 5.94667300E+01 4.98586848E+03 3.25969625E+03 6.28541240E+05 1.11851919E+04 5.89818288E+05 1.03954408E+03 5.33379252E+04 3.63097246E+04 3.61397723E+05 9.24822270E+05 2.01619733E+04 8.82619071E+05 2.27577561E+03 8.61541883E+04 6.01816484E+04 5.57281136E+05 8.19971662E+05 1.44516921E+06 3.15060136E+04 1.37922058E+06 3.55623015E+03 1.34628441E+05 9.40425725E+04 8.70832771E+05 1.28132490E+06 2.00225638E+06 1.83982239E+06 4.14717455E+04 1.76079018E+06 4.83020816E+03 1.74057868E+05 1.22102013E+05 1.11729277E+06 1.63123475E+06 2.54904139E+06 3.24095688E+06 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.13981767E+01 3.56012899E+00 7.36907417E+02 6.45756063E+01 8.01323529E+02 2.06278363E+01 7.57919667E-01 2.09604198E+01 9.37598976E-02 1.26919150E+02 9.41257003E+00 1.36131731E+02 2.59456373E+00 2.17257828E+01 1.06076943E+02 7.42992380E+00 1.13252061E+02 1.93248820E+00 1.76949863E+01 1.43076527E+01 5.85549272E+02 4.80771660E+01 6.33305958E+02 1.46567808E+01 1.04986921E+02 8.66220817E+01 4.95732238E+02 5.99015525E+02 5.44372326E+01 6.53361429E+02 1.82891803E+01 1.12529845E+02 9.40505980E+01 5.19163331E+02 5.31102864E+02 9.36048820E+02 8.50660879E+01 1.02097219E+03 2.85795023E+01 1.75844238E+02 1.46967729E+02 8.11268160E+02 8.29925416E+02 1.29687909E+03 1.11939599E+03 1.03440958E+02 1.22266505E+03 3.53019992E+01 2.11915736E+02 1.77491593E+02 9.73951183E+02 9.92485818E+02 1.55090334E+03 1.85348706E+03 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 9 12 1 9 15 1 18 21 4 24 27 1 24 30 1 24 33 1 36 39 1 36 42 1 45 48 1 45 51 1 54 57 4 60 63 1 60 66 1 69 72 5 69 75 5 78 81 6 78 84 6 93 96 5 93 99 5 108 111 6 108 114 6 108 117 6 120 123 5 120 126 5 135 138 15 141 144 6 141 147 6 162 165 15 171 174 5 171 177 5 186 189 5 186 192 5 207 210 6 207 213 6 207 216 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 2 0 54 3 9 18 3 18 24 3 18 36 3 36 45 2 45 54 3 54 60 3 60 69 2 69 78 2 78 87 7 87 90 8 90 93 9 90 102 10 93 132 9 102 105 8 102 120 9 105 108 7 120 129 11 129 132 12 129 159 13 132 135 14 135 141 16 141 150 17 150 153 18 150 159 19 153 156 20 159 162 21 162 168 14 168 171 9 168 180 10 171 201 9 180 183 22 180 186 9 186 195 9 195 198 22 195 201 10 201 204 8 204 207 7 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 12 1 0 9 15 1 0 54 57 4 3 0 6 5 3 0 9 1 3 0 54 6 6 0 9 1 6 0 54 6 9 18 21 4 12 9 15 5 12 9 18 6 15 9 18 6 18 24 27 6 18 24 30 6 18 24 33 6 18 36 39 6 18 36 42 6 21 18 24 4 21 18 36 4 27 24 30 5 27 24 33 5 30 24 33 5 36 45 48 1 36 45 51 1 39 36 42 5 39 36 45 1 42 36 45 1 45 54 57 4 48 45 51 5 48 45 54 6 51 45 54 6 54 60 63 6 54 60 66 6 57 54 60 4 60 69 72 7 60 69 75 7 63 60 66 5 63 60 69 1 66 60 69 1 69 78 81 9 69 78 84 9 72 69 75 11 72 69 78 7 75 69 78 7 81 78 84 13 81 78 87 14 84 78 87 14 90 93 96 17 90 93 99 17 96 93 99 11 96 93 132 17 99 93 132 17 102 120 123 17 102 120 126 17 105 108 111 14 105 108 114 14 105 108 117 14 111 108 114 13 111 108 117 13 114 108 117 13 123 120 126 11 123 120 129 25 126 120 129 25 132 135 138 30 135 141 144 32 135 141 147 32 138 135 141 34 144 141 147 13 144 141 150 37 147 141 150 37 159 162 165 41 165 162 168 30 168 171 174 17 168 171 177 17 174 171 177 11 174 171 201 17 177 171 201 17 180 186 189 17 180 186 192 17 189 186 192 11 189 186 195 17 192 186 195 17 204 207 210 14 204 207 213 14 204 207 216 14 210 207 213 13 210 207 216 13 213 207 216 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 18 2 0 54 45 3 0 54 60 3 9 0 54 2 9 18 24 3 9 18 36 3 18 36 45 2 24 18 36 3 36 45 54 2 45 54 60 3 54 60 69 2 60 69 78 8 69 78 87 10 78 87 90 12 87 90 93 15 87 90 102 16 90 93 132 18 90 102 105 16 90 102 120 19 93 90 102 19 93 132 129 20 93 132 135 21 102 105 108 12 102 120 129 22 105 102 120 15 120 129 132 23 120 129 159 24 129 132 135 26 129 159 150 27 129 159 162 28 132 129 159 29 132 135 141 31 135 141 150 33 141 150 153 35 141 150 159 36 150 153 156 38 150 159 162 39 153 150 159 40 159 162 168 42 162 168 171 21 162 168 180 43 168 171 201 18 168 180 183 44 168 180 186 19 171 168 180 19 171 201 195 19 171 201 204 15 180 186 195 18 183 180 186 45 186 195 198 45 186 195 201 19 195 201 204 16 198 195 201 44 201 204 207 12 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 18 21 1 0 54 45 48 1 0 54 45 51 1 0 54 60 63 1 0 54 60 66 1 3 0 9 12 1 3 0 9 15 1 3 0 9 18 1 3 0 54 45 1 3 0 54 57 1 3 0 54 60 1 6 0 9 12 1 6 0 9 15 1 6 0 9 18 1 6 0 54 45 1 6 0 54 57 1 6 0 54 60 1 9 0 54 57 1 9 18 24 27 1 9 18 24 30 1 9 18 24 33 1 9 18 36 39 1 9 18 36 42 1 54 0 9 12 1 12 9 18 21 1 12 9 18 24 1 12 9 18 36 1 54 0 9 15 1 15 9 18 21 1 15 9 18 24 1 15 9 18 36 1 18 36 45 48 1 18 36 45 51 1 21 18 24 27 1 21 18 24 30 1 21 18 24 33 1 21 18 36 39 1 21 18 36 42 1 21 18 36 45 1 24 18 36 39 1 24 18 36 42 1 27 24 18 36 1 30 24 18 36 1 33 24 18 36 1 36 45 54 57 1 39 36 45 48 1 39 36 45 51 1 39 36 45 54 1 42 36 45 48 1 42 36 45 51 1 42 36 45 54 1 45 54 60 63 1 45 54 60 66 1 48 45 54 57 1 48 45 54 60 1 51 45 54 57 1 51 45 54 60 1 54 60 69 72 1 54 60 69 75 1 57 54 60 63 1 57 54 60 66 1 57 54 60 69 1 60 69 78 81 1 60 69 78 84 1 63 60 69 72 1 63 60 69 75 1 63 60 69 78 1 66 60 69 72 1 66 60 69 75 1 66 60 69 78 1 72 69 78 81 1 72 69 78 84 1 72 69 78 87 3 72 69 -78 87 4 75 69 78 81 1 75 69 78 84 1 75 69 78 87 3 75 69 -78 87 4 81 78 87 90 2 84 78 87 90 2 87 90 93 96 6 87 90 93 99 6 90 102 120 123 8 90 102 -120 123 9 90 102 120 126 8 90 102 -120 126 9 93 132 135 138 11 96 93 90 102 8 96 93 -90 102 9 96 93 132 129 6 96 93 132 135 6 99 93 90 102 8 99 93 -90 102 9 99 93 132 129 6 99 93 132 135 6 102 105 108 111 2 102 105 108 114 2 102 105 108 117 2 105 102 120 123 6 105 102 120 126 6 123 120 129 132 8 123 120 -129 132 9 123 120 129 159 6 126 120 129 132 8 126 120 -129 132 9 126 120 129 159 6 129 132 135 138 11 129 159 162 165 11 132 135 141 144 6 132 135 141 147 6 138 135 141 144 6 138 135 141 147 6 138 135 141 150 6 144 141 150 153 6 144 141 150 159 6 147 141 150 153 6 147 141 150 159 6 150 159 162 165 11 162 168 171 174 6 162 168 171 177 6 165 162 168 171 11 165 162 168 180 11 168 180 186 189 8 168 180 -186 189 9 168 180 186 192 8 168 180 -186 192 9 174 171 168 180 8 174 171 -168 180 9 174 171 201 195 8 174 171 -201 195 9 174 171 201 204 6 177 171 168 180 8 177 171 -168 180 9 177 171 201 195 8 177 171 -201 195 9 177 171 201 204 6 183 180 186 189 6 183 180 186 192 6 189 186 195 198 6 189 186 195 201 8 189 186 -195 201 9 192 186 195 198 6 192 186 195 201 8 192 186 -195 201 9 201 204 207 210 2 201 204 207 213 2 201 204 207 216 2 132 141 -135 -138 14 168 159 -162 -165 14 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 18 24 1 0 9 18 36 1 0 54 -45 36 1 0 54 60 69 1 9 0 54 45 1 9 0 54 60 1 9 18 -36 45 1 54 0 9 18 1 18 36 -45 54 1 24 18 36 45 1 36 45 54 60 1 45 54 60 69 1 54 60 69 78 1 60 69 78 87 1 69 78 87 90 2 78 87 90 93 5 78 87 90 102 5 87 90 93 132 6 87 90 102 105 7 87 90 102 120 7 90 93 132 129 6 90 93 132 135 6 90 102 105 108 5 90 102 -120 129 6 93 90 102 105 7 93 90 102 120 10 93 90 -102 120 7 93 132 -129 120 7 93 132 129 159 7 93 132 135 141 11 102 90 93 132 6 102 120 -129 132 6 102 120 129 159 6 105 102 120 129 6 108 105 102 120 5 120 129 132 135 7 120 129 159 150 12 120 129 159 162 12 129 132 135 141 11 129 159 -150 141 7 129 159 150 153 7 129 159 162 168 11 132 129 159 150 12 132 129 159 162 12 132 135 -141 150 6 135 132 129 159 7 135 141 150 153 6 135 141 -150 159 6 141 150 153 156 13 141 150 159 162 7 150 159 162 168 11 153 150 159 162 7 156 153 150 159 13 159 162 168 171 11 159 162 168 180 11 162 168 171 201 6 162 168 180 183 7 162 168 180 186 7 168 171 201 195 6 168 171 201 204 6 168 180 -186 195 6 171 168 180 183 7 171 168 180 186 10 171 168 -180 186 7 171 201 -195 186 10 171 201 -195 186 7 171 201 195 198 7 171 201 204 207 5 180 168 171 201 6 180 186 195 198 6 180 186 -195 201 6 183 180 186 195 6 186 195 201 204 7 195 201 204 207 5 198 195 201 204 7 102 93 -90 -87 14 90 120 -102 -105 14 132 120 -129 -159 14 93 129 -132 -135 14 141 159 -150 -153 14 129 150 -159 -162 14 180 171 -168 -162 14 168 186 -180 -183 14 201 186 -195 -198 14 195 171 -201 -204 14 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 13 16 17 18 19 20 21 22 23 24 3 4 5 6 7 16 19 20 21 4 5 6 7 16 19 20 21 5 6 7 8 9 10 11 12 13 14 15 16 19 20 21 6 7 8 9 13 19 7 8 9 13 19 8 9 10 11 12 13 14 15 16 17 18 19 9 10 11 12 13 14 15 16 10 11 12 13 14 15 16 11 12 13 12 13 13 14 15 16 17 18 19 20 21 15 16 17 18 19 16 17 18 19 17 18 19 20 21 22 23 24 18 19 20 21 19 20 21 20 21 22 23 24 25 26 27 21 22 23 24 22 23 24 25 26 27 28 29 30 23 24 25 26 27 24 25 26 27 25 26 27 28 29 30 31 26 27 28 29 30 27 28 29 30 28 29 30 31 32 35 29 30 31 30 31 31 32 33 34 35 36 41 45 32 33 34 35 36 37 41 42 43 44 45 46 33 34 35 36 41 44 45 46 47 48 54 34 35 44 45 46 35 44 45 46 36 37 38 39 40 41 42 43 44 45 54 37 38 39 40 41 42 43 44 38 39 40 41 39 40 40 0 42 43 44 45 46 51 54 55 43 44 45 54 44 45 54 45 46 47 48 51 52 54 55 56 57 46 47 48 49 50 51 54 55 47 48 49 50 51 52 54 48 49 50 51 49 50 51 52 53 54 55 50 51 52 54 51 52 54 52 53 54 55 56 57 53 54 55 54 55 56 57 58 61 56 57 58 59 60 61 62 63 68 57 58 61 58 59 60 61 62 63 64 65 66 68 69 59 60 61 62 63 66 67 68 69 70 60 61 66 68 69 61 66 68 69 62 63 64 65 66 67 68 63 64 65 66 64 65 66 67 68 69 65 66 67 68 66 67 68 67 68 69 70 68 69 69 70 71 72 73 70 71 72 73 71 72 73 72 73 73 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 hx hx c3 hx hx n4 hn c3 hx hx hx c3 hx hx c3 hx hx n4 hn c3 hx hx c3 hc hc c3 h1 h1 os c2 c3 hc hc c2 os c3 h1 h1 h1 c3 hc hc ce c2 nh hn c3 h1 h1 cf ch n1 ce nh hn c2 c3 hc hc c2 cl c3 hc hc c2 cl c2 os c3 h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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 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 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) 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+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 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-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 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-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 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-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 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.00000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.00000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01