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1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+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 1.20100000E+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 1.40100000E+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 1.20100000E+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 1.40100000E+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 1.20100000E+01 1.60000000E+01 1.40100000E+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 1.00800000E+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 1.20100000E+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 3.20600000E+01 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 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+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 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 3 4 12 1 12 1 1 13 13 14 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 7 7 15 16 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 8 8 17 11 6 8 8 18 8 18 8 18 8 18 8 3 4 5 6 2 7 2 1 1 8 11 6 8 19 11 8 17 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 7 7 11 6 8 11 6 6 11 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 7 7 20 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 1 3 4 5 6 6 1 2 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 3 4 12 1 12 1 1 13 13 14 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 7 7 15 16 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 8 8 17 11 6 8 8 18 8 18 8 18 8 18 8 3 4 5 6 2 7 2 1 1 8 11 6 8 19 11 8 17 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 7 7 11 6 8 11 6 6 11 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 7 7 20 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 7 4 3 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 6 9 5 6 3 2 2 1 1 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 12 7 12 5 4 8 6 4 4 2 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 11 7 8 4 3 6 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 4 3 2 1 1 6 7 4 3 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 6 9 5 6 3 2 2 1 1 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 12 7 12 5 4 8 6 4 4 2 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 121 137 154 172 191 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 122 138 155 173 192 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 123 139 156 174 193 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 124 140 157 175 194 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 125 141 158 176 195 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 126 142 159 177 196 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 127 143 160 178 197 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 128 144 161 179 198 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 129 145 162 180 199 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 130 146 163 181 200 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 131 147 164 182 201 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 132 148 165 183 202 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 133 149 166 184 203 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 134 150 167 185 204 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 135 151 168 186 205 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 152 169 187 206 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 170 188 207 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 189 208 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 209 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 %FLAG RESIDUE_LABEL %FORMAT(20a4) ACE GLU VAL LYS GLN LEU GLU PRG GLU VAL GLU GLU LEU GLU SER GLU LEU TRP HID LEU GLU ASN GLU VAL ALA ARG LEU GLU LYS GLU ASN ALA GLU CYX GLU ALA NHE ACE LYS VAL LYS GLN LEU LYS ALA LYS VAL PRG GLU LEU LYS SER LYS LEU TRP HID LEU LYS ASN LYS VAL ALA ARG LEU LYS LYS LYS ASN ALA GLU CYX LYS ALA NHE %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 22 38 60 77 96 111 123 138 154 169 184 203 218 229 244 263 287 304 323 338 352 367 383 393 417 436 451 473 488 502 512 527 537 552 562 565 571 593 609 631 648 667 689 699 721 737 749 764 783 805 816 838 857 881 898 917 939 953 975 991 1001 1025 1044 1066 1088 1110 1124 1134 1149 1159 1181 1191 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 6.52600000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 6.56000000E+02 3.40000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 3.10000000E+02 3.17000000E+02 5.27300000E+02 3.37000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 4.34000000E+02 3.40000000E+02 3.67000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 3.17000000E+02 3.10000000E+02 4.33700000E+02 8.37300000E+02 3.75900000E+02 2.95900000E+02 3.75900000E+02 2.32500000E+02 2.43200000E+02 2.63800000E+02 5.53000000E+02 3.40000000E+02 3.20000000E+02 3.67000000E+02 4.69000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.34000000E+02 4.28000000E+02 3.67000000E+02 4.27000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 3.10000000E+02 3.67000000E+02 4.10000000E+02 3.67000000E+02 4.88000000E+02 4.77000000E+02 4.22000000E+02 5.12000000E+02 3.17000000E+02 4.34000000E+02 4.81000000E+02 3.40000000E+02 3.37000000E+02 1.66000000E+02 2.27000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.21800000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.25000000E+00 1.09000000E+00 1.52200000E+00 1.52600000E+00 1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01300000E+00 1.44900000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.01000000E+00 1.09000000E+00 1.47100000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.52200000E+00 1.52600000E+00 1.06700000E+00 1.19800000E+00 1.09700000E+00 1.46700000E+00 1.09700000E+00 1.53800000E+00 1.52400000E+00 1.46200000E+00 9.60000000E-01 1.09000000E+00 1.41000000E+00 1.08000000E+00 1.40400000E+00 1.40000000E+00 1.40000000E+00 1.41900000E+00 1.01000000E+00 1.38000000E+00 1.08000000E+00 1.38100000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.52600000E+00 1.08000000E+00 1.39400000E+00 1.08000000E+00 1.33500000E+00 1.34300000E+00 1.38500000E+00 1.37500000E+00 1.50400000E+00 1.01000000E+00 1.34000000E+00 1.09000000E+00 1.46300000E+00 2.03800000E+00 1.81000000E+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 8.00000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 4.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 4.00000000E+01 5.00000000E+01 4.48000000E+01 4.89000000E+01 3.90000000E+01 5.80000000E+01 4.68000000E+01 7.00000000E+01 4.68000000E+01 6.63000000E+01 8.46000000E+01 4.74000000E+01 6.53000000E+01 4.61000000E+01 8.45000000E+01 6.14000000E+01 8.32000000E+01 5.00000000E+01 3.50000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 8.00000000E+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 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.80000000E+01 5.00000000E+01 5.00000000E+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 2.19911580E+00 1.91113635E+00 1.91113635E+00 2.04203610E+00 1.91113635E+00 1.93906163E+00 1.93906163E+00 1.91113635E+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 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 2.09439600E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.12755727E+00 3.12606056E+00 1.90956555E+00 1.87762601E+00 3.11558858E+00 1.91637234E+00 2.03505478E+00 1.91637234E+00 1.94970814E+00 2.15024656E+00 1.89839544E+00 1.93801443E+00 2.05390434E+00 1.90345690E+00 1.91113635E+00 1.94796281E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.14151991E+00 2.09439600E+00 2.09439600E+00 2.02807346E+00 2.14850123E+00 2.31779824E+00 1.82212452E+00 2.09439600E+00 1.85703112E+00 2.09439600E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.91113635E+00 1.93906163E+00 2.18166250E+00 2.24449438E+00 1.91113635E+00 1.91113635E+00 2.01760148E+00 1.91462701E+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 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 1.93906163E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.91113635E+00 1.94080696E+00 1.80990721E+00 1.91113635E+00 2.00189351E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 4.21000000E-01 3.93000000E-01 1.44000000E-01 1.45000000E-01 1.55555556E-01 1.50000000E-01 3.90000000E-01 6.40000000E-02 0.00000000E+00 1.60000000E-01 1.36700000E+00 2.22000000E-01 6.08000000E-01 5.60000000E-02 1.00000000E-01 1.84000000E-01 7.80000000E-02 0.00000000E+00 0.00000000E+00 4.06000000E-01 2.89000000E-01 1.48000000E-01 1.12000000E-01 3.37000000E-01 2.16000000E-01 1.00000000E-03 2.00000000E-01 2.50000000E-01 1.80000000E-01 6.09000000E-01 8.45000000E-01 8.50000000E-02 4.20000000E-02 1.96000000E-01 8.30000000E-02 4.12000000E-01 1.38000000E-01 7.06000000E-01 6.20000000E-01 1.90000000E-01 3.79000000E-01 2.70000000E-02 1.42000000E-01 1.79000000E-01 9.80000000E-02 2.59000000E-01 7.30000000E-02 2.70000000E-01 4.20000000E-01 1.20000000E-01 8.30000000E-01 4.00000000E-02 2.70000000E-01 4.50000000E-01 1.58000000E+00 5.50000000E-01 6.61000000E-01 2.18000000E-01 4.01000000E-01 1.29000000E-01 1.66666667E-01 2.50000000E-01 2.11000000E-01 4.44000000E-01 2.67000000E-01 7.00000000E-03 6.66000000E-01 2.46000000E-01 1.60000000E-01 3.62500000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.50000000E+00 1.67500000E+00 1.70000000E-02 3.53000000E-01 2.34000000E-01 7.40000000E-02 3.65000000E-01 4.08000000E-01 8.19000000E-01 9.50000000E-02 7.90000000E-02 3.13000000E-01 3.10000000E-02 5.00000000E+00 1.40000000E+00 2.40000000E+00 2.32500000E+00 5.15000000E+00 1.43000000E-01 2.44000000E-01 2.19000000E-01 2.50000000E-02 1.60000000E-01 3.92000000E-01 6.86000000E-01 3.70000000E-02 6.74000000E-01 7.50000000E-01 1.22000000E-01 1.00000000E-02 3.06000000E-01 2.21000000E-01 8.90000000E-02 1.04600000E+00 3.03000000E-01 3.30000000E-02 1.07000000E-01 8.28000000E-01 4.85000000E-01 3.01000000E-01 8.00000000E-03 6.88000000E-01 2.97000000E-01 5.90000000E-02 6.02000000E-01 3.94000000E-01 3.23000000E-01 2.78000000E-01 5.60000000E-02 6.66000000E-01 3.02000000E-01 1.35000000E-01 3.33333333E-01 4.20000000E-01 4.48000000E+00 6.82000000E-01 3.79000000E-01 4.69000000E-01 2.10000000E-02 1.05000000E+01 1.10000000E+00 1.00000000E+00 0.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+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 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+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 3.14159400E+00 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 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 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 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 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 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 %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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 LENNARD_JONES_ACOEF %FORMAT(5E16.8) 7.94617769E+03 1.01372942E+05 1.04308023E+06 8.12662403E+04 8.53193737E+05 6.96551276E+05 5.68021765E+04 6.37913494E+05 5.17507491E+05 3.76435470E+05 7.93773615E+04 8.61458248E+05 7.01106848E+05 5.15491878E+05 7.02078680E+05 9.47421632E+01 2.26409483E+03 1.71458823E+03 9.87857350E+02 1.52360475E+03 1.34728399E-01 5.10916075E+03 6.78771368E+04 5.42099106E+04 3.74148715E+04 5.26221036E+04 5.38411501E+01 3.25969625E+03 8.98799076E+04 9.24822270E+05 7.56463928E+05 5.65590822E+05 7.63791460E+05 2.00740581E+03 6.01816484E+04 8.19971662E+05 5.63419090E+04 6.47841731E+05 5.24402060E+05 3.78641356E+05 5.20462539E+05 9.14858779E+02 3.69471530E+04 5.74393458E+05 3.79876399E+05 1.42703904E+03 2.27401052E+04 1.78601506E+04 1.16505362E+04 1.68636880E+04 8.45902425E+00 8.79040886E+02 2.01619733E+04 1.12780457E+04 2.01823541E+02 9.33217616E+04 9.95480466E+05 8.11497350E+05 5.99897901E+05 8.14793385E+05 1.88178855E+03 6.20665997E+04 8.82619071E+05 6.06829342E+05 2.01791425E+04 9.44293233E+05 1.00235148E+05 1.03184851E+06 8.43969952E+05 6.30925504E+05 8.52084164E+05 2.23577481E+03 6.71095195E+04 9.14863930E+05 6.40712560E+05 2.24743442E+04 9.84684600E+05 1.02073671E+06 1.43334551E+05 1.44793073E+06 1.18640578E+06 8.92208123E+05 1.20132739E+06 3.37137075E+03 9.63038486E+04 1.28377333E+06 9.07927644E+05 3.27592795E+04 1.38616450E+06 1.43239677E+06 2.00671338E+06 7.41026906E+03 9.38067954E+04 7.52549148E+04 5.27277400E+04 7.35931098E+04 9.04434904E+01 4.77162373E+03 8.31715633E+04 5.23449021E+04 1.34169202E+03 8.64679274E+04 9.27554496E+04 1.32549375E+05 6.90855956E+03 7.08225575E+04 7.91544157E+05 6.42430744E+05 4.68011805E+05 6.40405042E+05 1.24900897E+03 4.66922514E+04 7.01803794E+05 4.71003287E+05 1.45985502E+04 7.44975864E+05 7.82881336E+05 1.10662338E+06 6.57310418E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.47737117E+03 7.18621074E+04 5.74592031E+04 3.98127143E+04 5.58833643E+04 5.99788431E+01 3.50301067E+03 6.37148278E+04 3.93690817E+04 9.55000044E+02 6.58473870E+04 7.10513128E+04 1.01849631E+05 5.11317150E+03 4.96707306E+04 0.00000000E+00 3.76169105E+03 6.73963720E+03 8.59947003E+04 6.89371259E+04 4.81820985E+04 6.73331169E+04 8.03166617E+01 4.33325458E+03 7.62451550E+04 4.77908183E+04 1.21014911E+03 7.91627154E+04 8.50294791E+04 1.21592442E+05 6.28513799E+03 6.00750218E+04 0.00000000E+00 4.64559155E+03 5.71629601E+03 4.43530964E+03 5.98885646E+04 4.77581094E+04 3.27958584E+04 4.62444096E+04 4.44659845E+01 2.82099197E+03 5.30987710E+04 3.23283631E+04 7.50063100E+02 5.46147253E+04 5.92092559E+04 8.50862112E+04 4.14474284E+03 4.09427581E+04 0.00000000E+00 3.03448006E+03 3.76169105E+03 2.43828624E+03 2.11783234E+05 2.11351845E+06 1.73376823E+06 1.30884564E+06 1.75889445E+06 5.15374979E+03 1.42615819E+05 1.87390085E+06 1.33368524E+06 4.90026081E+04 2.02752779E+06 2.09089895E+06 2.92607619E+06 1.95762765E+05 1.62294350E+06 0.00000000E+00 1.50723105E+05 1.79659945E+05 1.26117560E+05 4.26366419E+06 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 2.57122925E+01 1.39078880E+02 6.75612247E+02 1.21392023E+02 5.95658566E+02 5.24668528E+02 1.11953944E+02 5.68167388E+02 4.98871431E+02 4.69350655E+02 1.36094315E+02 6.78964813E+02 5.97113873E+02 5.64804067E+02 6.77820248E+02 2.33785449E+00 1.73073921E+01 1.46824710E+01 1.22938581E+01 1.57004457E+01 7.34107347E-02 1.92174397E+01 1.06076943E+02 9.24130897E+01 8.46911674E+01 1.03284425E+02 1.64271443E+00 1.43076527E+01 1.23310980E+02 5.99015525E+02 5.28126496E+02 5.03752097E+02 6.01987997E+02 1.53451874E+01 9.40505980E+01 5.31102864E+02 1.22044000E+02 6.26720080E+02 5.49675335E+02 5.15240418E+02 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9.85097219E+01 8.57562161E+01 7.83922976E+01 9.57256348E+01 1.47593342E+00 1.31591746E+01 8.73413012E+01 8.51921330E+01 6.78541827E+00 1.05031585E+02 9.75893223E+01 1.29044835E+02 1.60512210E+01 9.59185913E+01 0.00000000E+00 1.34932874E+01 1.50233639E+01 1.20953369E+01 2.54804909E+02 1.21899948E+03 1.07629402E+03 1.03157656E+03 1.22973599E+03 3.30984635E+01 1.94896900E+02 1.08079689E+03 1.13979741E+03 1.14243284E+02 1.33303578E+03 1.20800124E+03 1.57633023E+03 2.29782888E+02 1.25793819E+03 0.00000000E+00 1.98088334E+02 2.16269171E+02 1.81199404E+02 2.19459223E+03 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 3 3 9 3 0 3 3 39 42 6 39 45 6 30 33 6 30 36 6 24 27 9 18 21 12 93 96 3 93 99 3 93 102 3 81 84 3 81 87 3 81 90 3 75 78 14 69 72 9 63 66 12 159 162 17 159 165 17 159 168 17 150 153 18 150 156 18 141 144 20 141 147 20 132 135 20 132 138 20 123 126 20 123 129 20 117 120 9 111 114 12 213 216 12 213 219 12 198 201 6 198 204 6 189 192 6 189 195 6 183 186 9 177 180 12 267 270 3 267 273 3 267 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20 1380 1386 20 1371 1374 20 1371 1377 20 1362 1365 20 1362 1368 20 1356 1359 9 1350 1353 12 1437 1440 6 1437 1443 6 1428 1431 6 1428 1434 6 1422 1425 9 1416 1419 12 1488 1491 12 1488 1494 12 1473 1476 6 1473 1479 6 1467 1470 9 1461 1464 12 1515 1518 3 1515 1521 3 1515 1524 3 1509 1512 9 1503 1506 12 1554 1557 6 1554 1560 6 1545 1548 6 1545 1551 6 1539 1542 9 1533 1536 12 1590 1593 34 1590 1596 34 1584 1587 9 1578 1581 12 1629 1632 6 1629 1635 6 1620 1623 6 1620 1626 6 1614 1617 9 1608 1611 12 1665 1668 3 1665 1671 3 1665 1674 3 1659 1662 9 1653 1656 12 1683 1686 12 1683 1689 12 1695 1698 3 1695 1701 3 1692 1695 3 1758 1761 17 1758 1764 17 1758 1767 17 1749 1752 18 1749 1755 18 1740 1743 20 1740 1746 20 1731 1734 20 1731 1737 20 1722 1725 20 1722 1728 20 1716 1719 9 1710 1713 12 1806 1809 3 1806 1812 3 1806 1815 3 1794 1797 3 1794 1800 3 1794 1803 3 1788 1791 14 1782 1785 9 1776 1779 12 1872 1875 17 1872 1878 17 1872 1881 17 1863 1866 18 1863 1869 18 1854 1857 20 1854 1860 20 1845 1848 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17 2787 2790 18 2787 2793 18 2778 2781 20 2778 2784 20 2769 2772 20 2769 2775 20 2760 2763 20 2760 2766 20 2754 2757 9 2748 2751 12 2841 2844 12 2841 2847 12 2826 2829 6 2826 2832 6 2820 2823 9 2814 2817 12 2904 2907 17 2904 2910 17 2904 2913 17 2895 2898 18 2895 2901 18 2886 2889 20 2886 2892 20 2877 2880 20 2877 2883 20 2868 2871 20 2868 2874 20 2862 2865 9 2856 2859 12 2952 2955 3 2952 2958 3 2952 2961 3 2940 2943 3 2940 2946 3 2940 2949 3 2934 2937 14 2928 2931 9 2922 2925 12 2982 2985 3 2982 2988 3 2982 2991 3 2976 2979 9 2970 2973 12 3057 3060 57 3057 3063 57 3048 3051 57 3048 3054 57 3039 3042 57 3030 3033 59 3030 3036 59 3021 3024 20 3021 3027 20 3012 3015 20 3012 3018 20 3006 3009 9 3000 3003 12 3111 3114 3 3111 3117 3 3111 3120 3 3099 3102 3 3099 3105 3 3099 3108 3 3093 3096 14 3084 3087 6 3084 3090 6 3078 3081 9 3072 3075 12 3177 3180 17 3177 3183 17 3177 3186 17 3168 3171 18 3168 3174 18 3159 3162 20 3159 3165 20 3150 3153 20 3150 3156 20 3141 3144 20 3141 3147 20 3135 3138 9 3129 3132 12 3243 3246 17 3243 3249 17 3243 3252 17 3234 3237 18 3234 3240 18 3225 3228 20 3225 3231 20 3216 3219 20 3216 3222 20 3207 3210 20 3207 3213 20 3201 3204 9 3195 3198 12 3309 3312 17 3309 3315 17 3309 3318 17 3300 3303 18 3300 3306 18 3291 3294 20 3291 3297 20 3282 3285 20 3282 3288 20 3273 3276 20 3273 3279 20 3267 3270 9 3261 3264 12 3354 3357 12 3354 3360 12 3339 3342 6 3339 3345 6 3333 3336 9 3327 3330 12 3381 3384 3 3381 3387 3 3381 3390 3 3375 3378 9 3369 3372 12 3420 3423 6 3420 3426 6 3411 3414 6 3411 3417 6 3405 3408 9 3399 3402 12 3456 3459 34 3456 3462 34 3450 3453 9 3444 3447 12 3522 3525 17 3522 3528 17 3522 3531 17 3513 3516 18 3513 3519 18 3504 3507 20 3504 3510 20 3495 3498 20 3495 3501 20 3486 3489 20 3486 3492 20 3480 3483 9 3474 3477 12 3552 3555 3 3552 3558 3 3552 3561 3 3546 3549 9 3540 3543 12 3570 3573 12 3570 3576 12 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 57 60 1 57 63 2 48 51 5 48 54 5 39 48 7 30 39 8 24 30 10 24 57 11 18 24 13 105 108 1 105 111 2 75 81 15 75 93 15 69 75 16 69 105 11 63 69 13 171 174 1 171 177 2 150 159 19 141 150 21 132 141 21 123 132 21 117 123 22 117 171 11 111 117 13 222 225 1 222 228 2 207 210 1 207 213 2 198 207 23 189 198 8 183 189 10 183 222 11 177 183 13 279 282 1 279 285 2 249 255 15 249 267 15 240 249 24 234 240 10 234 279 11 228 234 13 324 327 1 324 330 2 315 318 5 315 321 5 306 315 7 297 306 8 291 297 10 291 324 11 285 291 13 357 360 26 348 357 28 342 348 30 336 339 1 336 342 31 336 366 2 330 342 32 405 408 1 405 411 2 396 399 5 396 402 5 387 396 7 378 387 8 372 378 10 372 405 11 366 372 13 453 456 1 453 459 2 423 429 15 423 441 15 417 423 16 417 453 11 411 417 13 498 501 1 498 504 2 489 492 5 489 495 5 480 489 7 471 480 8 465 471 10 465 498 11 459 465 13 543 546 1 543 549 2 534 537 5 534 540 5 525 534 7 516 525 8 510 516 10 510 543 11 504 510 13 600 603 1 600 606 2 570 576 15 570 588 15 561 570 24 555 561 10 555 600 11 549 555 13 645 648 1 645 651 2 636 639 5 636 642 5 627 636 7 618 627 8 612 618 10 612 645 11 606 612 13 678 681 1 678 684 2 663 672 35 657 663 10 657 678 11 651 657 13 723 726 1 723 729 2 714 717 5 714 720 5 705 714 7 696 705 8 690 696 10 690 723 11 684 690 13 780 783 1 780 786 2 750 756 15 750 768 15 741 750 24 735 741 10 735 780 11 729 735 13 852 855 1 852 858 2 843 849 37 837 843 38 831 837 38 825 831 38 822 825 39 822 849 40 816 822 42 810 816 44 807 810 45 807 849 46 798 807 47 792 798 48 792 852 11 786 792 13 903 906 1 903 909 2 894 897 50 888 894 52 882 888 53 879 882 54 879 897 55 870 879 56 864 870 48 864 903 11 858 864 13 960 963 1 960 966 2 930 936 15 930 948 15 921 930 24 915 921 10 915 960 11 909 915 13 1005 1008 1 1005 1011 2 996 999 5 996 1002 5 987 996 7 978 987 8 972 978 10 972 1005 11 966 972 13 1047 1050 1 1047 1053 2 1032 1035 1 1032 1038 2 1023 1032 23 1017 1023 10 1017 1047 11 1011 1017 13 1092 1095 1 1092 1098 2 1083 1086 5 1083 1089 5 1074 1083 7 1065 1074 8 1059 1065 10 1059 1092 11 1053 1059 13 1140 1143 1 1140 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2154 2157 1 2154 2160 2 2133 2142 19 2124 2133 21 2115 2124 21 2106 2115 21 2100 2106 22 2100 2154 11 2094 2100 13 2202 2205 1 2202 2208 2 2172 2178 15 2172 2190 15 2166 2172 16 2166 2202 11 2160 2166 13 2235 2238 26 2226 2235 28 2220 2226 30 2214 2217 1 2214 2220 31 2214 2244 2 2208 2220 32 2283 2286 1 2283 2289 2 2274 2277 5 2274 2280 5 2265 2274 7 2256 2265 8 2250 2256 10 2250 2283 11 2244 2250 13 2340 2343 1 2340 2346 2 2310 2316 15 2310 2328 15 2301 2310 24 2295 2301 10 2295 2340 11 2289 2295 13 2406 2409 1 2406 2412 2 2385 2394 19 2376 2385 21 2367 2376 21 2358 2367 21 2352 2358 22 2352 2406 11 2346 2352 13 2439 2442 1 2439 2445 2 2424 2433 35 2418 2424 10 2418 2439 11 2412 2418 13 2505 2508 1 2505 2511 2 2484 2493 19 2475 2484 21 2466 2475 21 2457 2466 21 2451 2457 22 2451 2505 11 2445 2451 13 2562 2565 1 2562 2568 2 2532 2538 15 2532 2550 15 2523 2532 24 2517 2523 10 2517 2562 11 2511 2517 13 2634 2637 1 2634 2640 2 2625 2631 37 2619 2625 38 2613 2619 38 2607 2613 38 2604 2607 39 2604 2631 40 2598 2604 42 2592 2598 44 2589 2592 45 2589 2631 46 2580 2589 47 2574 2580 48 2574 2634 11 2568 2574 13 2685 2688 1 2685 2691 2 2676 2679 50 2670 2676 52 2664 2670 53 2661 2664 54 2661 2679 55 2652 2661 56 2646 2652 48 2646 2685 11 2640 2646 13 2742 2745 1 2742 2748 2 2712 2718 15 2712 2730 15 2703 2712 24 2697 2703 10 2697 2742 11 2691 2697 13 2808 2811 1 2808 2814 2 2787 2796 19 2778 2787 21 2769 2778 21 2760 2769 21 2754 2760 22 2754 2808 11 2748 2754 13 2850 2853 1 2850 2856 2 2835 2838 1 2835 2841 2 2826 2835 23 2820 2826 10 2820 2850 11 2814 2820 13 2916 2919 1 2916 2922 2 2895 2904 19 2886 2895 21 2877 2886 21 2868 2877 21 2862 2868 22 2862 2916 11 2856 2862 13 2964 2967 1 2964 2970 2 2934 2940 15 2934 2952 15 2928 2934 16 2928 2964 11 2922 2928 13 2994 2997 1 2994 3000 2 2976 2982 48 2976 2994 11 2970 2976 13 3066 3069 1 3066 3072 2 3045 3048 58 3045 3057 58 3039 3045 58 3030 3039 60 3021 3030 21 3012 3021 21 3006 3012 22 3006 3066 11 3000 3006 13 3123 3126 1 3123 3129 2 3093 3099 15 3093 3111 15 3084 3093 24 3078 3084 10 3078 3123 11 3072 3078 13 3189 3192 1 3189 3195 2 3168 3177 19 3159 3168 21 3150 3159 21 3141 3150 21 3135 3141 22 3135 3189 11 3129 3135 13 3255 3258 1 3255 3261 2 3234 3243 19 3225 3234 21 3216 3225 21 3207 3216 21 3201 3207 22 3201 3255 11 3195 3201 13 3321 3324 1 3321 3327 2 3300 3309 19 3291 3300 21 3282 3291 21 3273 3282 21 3267 3273 22 3267 3321 11 3261 3267 13 3363 3366 1 3363 3369 2 3348 3351 1 3348 3354 2 3339 3348 23 3333 3339 10 3333 3363 11 3327 3333 13 3393 3396 1 3393 3399 2 3375 3381 48 3375 3393 11 3369 3375 13 3438 3441 1 3438 3444 2 3429 3432 5 3429 3435 5 3420 3429 7 3411 3420 8 3405 3411 10 3405 3438 11 3399 3405 13 3468 3471 1 3468 3474 2 3456 3465 62 3450 3456 10 3450 3468 11 3444 3450 13 3534 3537 1 3534 3540 2 3513 3522 19 3504 3513 21 3495 3504 21 3486 3495 21 3480 3486 22 3480 3534 11 3474 3480 13 3564 3567 1 3564 3570 2 3546 3552 48 3546 3564 11 3540 3546 13 %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 57 63 66 2 45 39 48 9 42 39 45 10 42 39 48 9 36 30 39 12 33 30 36 10 33 30 39 12 30 39 42 12 30 39 45 12 27 24 30 15 27 24 57 16 24 30 33 17 24 30 36 17 21 18 24 21 18 24 27 22 105 111 114 2 99 93 102 5 96 93 99 5 96 93 102 5 87 81 90 5 84 81 87 5 84 81 90 5 78 75 81 26 78 75 93 26 75 81 84 28 75 81 87 28 75 81 90 28 75 93 96 28 75 93 99 28 75 93 102 28 72 69 75 29 72 69 105 16 69 75 78 30 66 63 69 21 63 69 72 22 171 177 180 2 165 159 168 33 162 159 165 33 162 159 168 33 156 150 159 34 153 150 156 35 153 150 159 34 150 159 162 36 150 159 165 36 150 159 168 36 147 141 150 37 144 141 147 38 144 141 150 37 141 150 153 39 141 150 156 39 138 132 141 37 135 132 138 38 135 132 141 37 132 141 144 37 132 141 147 37 129 123 132 37 126 123 129 38 126 123 132 37 123 132 135 37 123 132 138 37 120 117 123 43 120 117 171 16 117 123 126 44 117 123 129 44 114 111 117 21 111 117 120 22 222 228 231 2 216 213 219 47 207 213 216 2 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1560 1554 1563 9 1557 1554 1560 10 1557 1554 1563 9 1551 1545 1554 12 1548 1545 1551 10 1548 1545 1554 12 1545 1554 1557 12 1545 1554 1560 12 1542 1539 1545 15 1542 1539 1572 16 1539 1545 1548 17 1539 1545 1551 17 1536 1533 1539 21 1533 1539 1542 22 1602 1608 1611 2 1596 1590 1599 130 1593 1590 1596 73 1593 1590 1599 130 1587 1584 1590 15 1587 1584 1602 16 1584 1590 1593 75 1584 1590 1596 75 1581 1578 1584 21 1578 1584 1587 22 1647 1653 1656 2 1635 1629 1638 9 1632 1629 1635 10 1632 1629 1638 9 1626 1620 1629 12 1623 1620 1626 10 1623 1620 1629 12 1620 1629 1632 12 1620 1629 1635 12 1617 1614 1620 15 1617 1614 1647 16 1614 1620 1623 17 1614 1620 1626 17 1611 1608 1614 21 1608 1614 1617 22 1677 1683 1686 2 1677 1683 1689 2 1671 1665 1674 5 1668 1665 1671 5 1668 1665 1674 5 1662 1659 1665 100 1662 1659 1677 16 1659 1665 1668 101 1659 1665 1671 101 1659 1665 1674 101 1656 1653 1659 21 1653 1659 1662 22 1686 1683 1689 47 1704 1710 1713 2 1701 1695 1704 4 1698 1695 1701 5 1698 1695 1704 4 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101 2067 2064 2070 21 2064 2070 2073 22 2154 2160 2163 2 2148 2142 2151 33 2145 2142 2148 33 2145 2142 2151 33 2139 2133 2142 34 2136 2133 2139 35 2136 2133 2142 34 2133 2142 2145 36 2133 2142 2148 36 2133 2142 2151 36 2130 2124 2133 37 2127 2124 2130 38 2127 2124 2133 37 2124 2133 2136 39 2124 2133 2139 39 2121 2115 2124 37 2118 2115 2121 38 2118 2115 2124 37 2115 2124 2127 37 2115 2124 2130 37 2112 2106 2115 37 2109 2106 2112 38 2109 2106 2115 37 2106 2115 2118 37 2106 2115 2121 37 2103 2100 2106 43 2103 2100 2154 16 2100 2106 2109 44 2100 2106 2112 44 2097 2094 2100 21 2094 2100 2103 22 2202 2208 2211 2 2196 2190 2199 5 2193 2190 2196 5 2193 2190 2199 5 2184 2178 2187 5 2181 2178 2184 5 2181 2178 2187 5 2175 2172 2178 26 2175 2172 2190 26 2172 2178 2181 28 2172 2178 2184 28 2172 2178 2187 28 2172 2190 2193 28 2172 2190 2196 28 2172 2190 2199 28 2169 2166 2172 29 2169 2166 2202 16 2166 2172 2175 30 2163 2160 2166 21 2160 2166 2169 22 2235 2238 2241 57 2232 2226 2235 58 2229 2226 2232 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3291 37 3285 3282 3288 38 3285 3282 3291 37 3282 3291 3294 37 3282 3291 3297 37 3279 3273 3282 37 3276 3273 3279 38 3276 3273 3282 37 3273 3282 3285 37 3273 3282 3288 37 3270 3267 3273 43 3270 3267 3321 16 3267 3273 3276 44 3267 3273 3279 44 3264 3261 3267 21 3261 3267 3270 22 3363 3369 3372 2 3357 3354 3360 47 3348 3354 3357 2 3348 3354 3360 2 3345 3339 3348 48 3342 3339 3345 10 3342 3339 3348 48 3336 3333 3339 15 3336 3333 3363 16 3333 3339 3342 17 3333 3339 3345 17 3330 3327 3333 21 3327 3333 3336 22 3393 3399 3402 2 3387 3381 3390 5 3384 3381 3387 5 3384 3381 3390 5 3378 3375 3381 100 3378 3375 3393 16 3375 3381 3384 101 3375 3381 3387 101 3375 3381 3390 101 3372 3369 3375 21 3369 3375 3378 22 3438 3444 3447 2 3426 3420 3429 9 3423 3420 3426 10 3423 3420 3429 9 3417 3411 3420 12 3414 3411 3417 10 3414 3411 3420 12 3411 3420 3423 12 3411 3420 3426 12 3408 3405 3411 15 3408 3405 3438 16 3405 3411 3414 17 3405 3411 3417 17 3402 3399 3405 21 3399 3405 3408 22 3468 3474 3477 2 3462 3456 3465 130 3459 3456 3462 73 3459 3456 3465 130 3453 3450 3456 15 3453 3450 3468 16 3450 3456 3459 75 3450 3456 3462 75 3447 3444 3450 21 3444 3450 3453 22 3534 3540 3543 2 3528 3522 3531 33 3525 3522 3528 33 3525 3522 3531 33 3519 3513 3522 34 3516 3513 3519 35 3516 3513 3522 34 3513 3522 3525 36 3513 3522 3528 36 3513 3522 3531 36 3510 3504 3513 37 3507 3504 3510 38 3507 3504 3513 37 3504 3513 3516 39 3504 3513 3519 39 3501 3495 3504 37 3498 3495 3501 38 3498 3495 3504 37 3495 3504 3507 37 3495 3504 3510 37 3492 3486 3495 37 3489 3486 3492 38 3489 3486 3495 37 3486 3495 3498 37 3486 3495 3501 37 3483 3480 3486 43 3483 3480 3534 16 3480 3486 3489 44 3480 3486 3492 44 3477 3474 3480 21 3474 3480 3483 22 3564 3570 3573 2 3564 3570 3576 2 3558 3552 3561 5 3555 3552 3558 5 3555 3552 3561 5 3549 3546 3552 100 3549 3546 3564 16 3546 3552 3555 101 3546 3552 3558 101 3546 3552 3561 101 3543 3540 3546 21 3540 3546 3549 22 3573 3570 3576 47 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 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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 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-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 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0 %FLAG CMAP_COUNT %FORMAT(2I8) 68 9 %FLAG CMAP_RESOLUTION %FORMAT(20I4) 24 24 24 24 24 24 24 24 24 %FLAG CMAP_PARAMETER_01 %COMMENT Ala CMAP %FORMAT(8F9.5) -0.40490 -0.91563 -0.66011 -0.12395 0.67400 1.66712 2.29819 2.59327 2.26341 1.68604 1.08454 0.71831 -0.48870 -1.12865 -0.92439 -0.34344 0.32979 0.59769 0.44008 -0.02411 -0.36985 -0.85317 -0.95648 -1.10907 -0.57095 -0.51404 -0.20974 0.13143 0.76924 1.59233 2.29037 2.67125 3.36182 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