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1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+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 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 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 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.40100000E+01 1.40100000E+01 %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 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 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 12 13 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 14 11 6 8 8 15 8 15 8 15 8 15 8 3 4 5 6 2 7 2 1 1 8 11 6 8 16 11 8 14 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 17 3 4 5 6 3 4 18 1 18 1 1 3 3 19 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 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 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 7 7 12 13 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 14 11 6 8 8 15 8 15 8 15 8 15 8 3 4 5 6 2 7 2 1 1 8 11 6 8 16 11 8 14 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 3 4 18 1 18 1 1 3 3 19 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 17 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 20 20 21 18 22 22 18 22 22 23 18 22 22 18 22 22 23 18 22 22 18 22 22 23 18 22 22 18 22 22 21 20 20 %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 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 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 6 10 5 9 4 3 6 8 4 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 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 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 6 10 5 9 4 3 6 8 4 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 3 5 7 7 5 4 7 3 2 7 7 5 4 7 3 2 7 7 5 4 7 3 2 7 7 5 4 5 3 2 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 121 137 154 172 191 211 232 254 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 122 138 155 173 192 212 233 255 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 123 139 156 174 193 213 234 256 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 124 140 157 175 194 214 235 257 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 125 141 158 176 195 215 236 258 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 126 142 159 177 196 216 237 259 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 127 143 160 178 197 217 238 260 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 128 144 161 179 198 218 239 261 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 129 145 162 180 199 219 240 262 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 130 146 163 181 200 220 241 263 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 131 147 164 182 201 221 242 264 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 132 148 165 183 202 222 243 265 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 133 149 166 184 203 223 244 266 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 134 150 167 185 204 224 245 267 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 135 151 168 186 205 225 246 268 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 152 169 187 206 226 247 269 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 170 188 207 227 248 270 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 189 208 228 249 271 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 209 229 250 272 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 230 251 273 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 252 274 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 275 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 %FLAG RESIDUE_LABEL %FORMAT(20a4) ACE GLU VAL LYS GLN LEU GLU ALA 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 PRB ALA NHE ACE LYS VAL LYS GLN LEU LYS ALA LYS VAL GLU GLU LEU LYS SER LYS LEU TRP HID LEU LYS ASN LYS VAL ALA ARG LEU LYS LYS PRB ASN ALA GLU CYX LYS ALA NHE PZ4 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 22 38 60 77 96 111 121 136 152 167 182 201 216 227 242 261 285 302 321 336 350 365 381 391 415 434 449 471 486 500 510 525 535 547 557 560 566 588 604 626 643 662 684 694 716 732 747 762 781 803 814 836 855 879 896 915 937 951 973 989 999 1023 1042 1064 1086 1098 1112 1122 1137 1147 1169 1179 1182 %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 3.10000000E+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 3.67000000E+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 4.03900000E+02 3.54500000E+02 4.16100000E+02 3.69100000E+02 3.75900000E+02 2.62600000E+02 3.75900000E+02 2.32500000E+02 2.43200000E+02 2.63800000E+02 4.50700000E+02 3.74700000E+02 3.00500000E+02 3.75900000E+02 2.62900000E+02 2.32500000E+02 2.84800000E+02 3.02400000E+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 1.52600000E+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 1.08000000E+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 1.08200000E+00 1.38000000E+00 1.37300000E+00 1.36900000E+00 1.09700000E+00 1.50200000E+00 1.09700000E+00 1.53800000E+00 1.52400000E+00 1.46200000E+00 1.31700000E+00 1.29900000E+00 1.35600000E+00 1.09700000E+00 1.46300000E+00 1.53800000E+00 1.43200000E+00 1.35400000E+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 6.30000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+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 7.00000000E+01 7.00000000E+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 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 5.00000000E+01 6.80000000E+01 5.00000000E+01 5.00000000E+01 6.15000000E+01 9.11000000E+01 8.81000000E+01 6.37000000E+01 4.78000000E+01 9.27000000E+01 9.17000000E+01 4.77000000E+01 3.90000000E+01 6.68000000E+01 8.32000000E+01 4.68000000E+01 7.00000000E+01 4.68000000E+01 6.55000000E+01 8.46000000E+01 4.74000000E+01 6.53000000E+01 4.61000000E+01 8.45000000E+01 6.14000000E+01 8.32000000E+01 8.81000000E+01 8.31000000E+01 9.17000000E+01 8.39000000E+01 1.16800000E+02 6.15000000E+01 3.88000000E+01 8.24000000E+01 4.69000000E+01 8.27000000E+01 6.24000000E+01 8.53000000E+01 6.63000000E+01 8.25000000E+01 1.16900000E+02 %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 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91462701E+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 2.18166250E+00 2.24449438E+00 2.01760148E+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 2.12755727E+00 1.80990721E+00 1.91113635E+00 2.00189351E+00 2.10364625E+00 1.94866095E+00 1.96105279E+00 2.20714432E+00 2.24239998E+00 1.86732857E+00 1.89577745E+00 1.92841512E+00 1.87762601E+00 2.08479669E+00 2.11097664E+00 1.91637234E+00 2.03505478E+00 1.91637234E+00 1.95354787E+00 2.15024656E+00 1.89839544E+00 1.93801443E+00 2.05390434E+00 1.90345690E+00 1.91113635E+00 1.94796281E+00 2.16106761E+00 2.20313006E+00 1.89577745E+00 2.13645845E+00 1.85423859E+00 1.89856997E+00 1.89298492E+00 2.09753759E+00 1.91218355E+00 1.97012850E+00 1.91602327E+00 1.88443280E+00 1.96314718E+00 2.09753759E+00 1.85423859E+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 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 2.70000000E-01 4.20000000E-01 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 4.00000000E+00 1.70000000E+00 4.75000000E+00 4.80000000E+00 1.20000000E-01 1.57000000E-01 8.30000000E-01 4.00000000E-02 2.70000000E-01 4.50000000E-01 1.58000000E+00 5.50000000E-01 3.37000000E-01 1.60000000E-01 2.40000000E-01 1.70000000E-01 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 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 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 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 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+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 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 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 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 0.00000000E+00 3.14159400E+00 0.00000000E+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 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 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 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 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 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 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 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 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 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 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 1.62294350E+06 0.00000000E+00 1.50723105E+05 1.79659945E+05 1.26117560E+05 4.26366419E+06 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 7.82881336E+05 0.00000000E+00 7.10513128E+04 8.50294791E+04 5.92092559E+04 2.09089895E+06 1.02073671E+06 6.02863188E+03 7.84511674E+04 6.27751680E+04 4.36069364E+04 6.11299385E+04 6.76796831E+01 3.86158714E+03 6.95568610E+04 4.31596374E+04 1.06023582E+03 7.19825646E+04 5.43945007E+04 0.00000000E+00 4.14474284E+03 5.11317150E+03 3.34719214E+03 1.64354276E+05 7.75673747E+04 4.56536476E+03 9.11435380E+04 9.41257953E+05 7.69642101E+05 5.74782316E+05 7.76656876E+05 2.01475241E+03 6.09861363E+04 8.34543970E+05 5.83493927E+05 2.03696482E+04 8.97750460E+05 7.13267446E+05 0.00000000E+00 6.45801516E+04 7.73168790E+04 5.37939286E+04 1.90820499E+06 9.31115275E+05 7.05112106E+04 8.49322032E+05 9.33839501E+04 1.00713741E+06 8.20152428E+05 6.04208667E+05 8.22085792E+05 1.82491629E+03 6.19803600E+04 8.92954421E+05 6.10454299E+05 1.99671374E+04 9.53586341E+05 7.50514003E+05 0.00000000E+00 6.57976999E+04 7.92148074E+04 5.44940453E+04 2.05449504E+06 9.96191545E+05 7.19580450E+04 9.08092643E+05 9.62429652E+05 5.22955465E+03 7.06006146E+04 5.63013422E+04 3.86646725E+04 5.45183252E+04 5.24570081E+01 3.32626784E+03 6.25963552E+04 3.81142515E+04 8.84544347E+02 6.43853349E+04 4.82692694E+04 0.00000000E+00 3.57795711E+03 4.43530964E+03 2.87505342E+03 1.48672098E+05 6.97998263E+04 3.94664935E+03 6.34160397E+04 6.42436358E+04 3.39005767E+03 5.02224902E+04 5.48478208E+05 4.46121722E+05 3.27367585E+05 4.46307018E+05 9.46795083E+02 3.32551339E+04 4.86295154E+05 3.30296908E+05 1.06013455E+04 5.18220260E+05 4.06752008E+05 0.00000000E+00 3.53289728E+04 4.26018274E+04 2.92109361E+04 1.12086734E+06 5.42502534E+05 3.86549715E+04 4.94433451E+05 5.22690526E+05 3.44374471E+04 2.83662575E+05 %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 6.21191325E+02 1.29497639E+01 9.21192136E+01 5.55666448E+02 5.64885984E+02 1.01563736E+01 6.13981767E+01 5.30440533E+01 4.72594809E+01 5.84691813E+01 6.51126010E-01 7.42992380E+00 5.44372326E+01 5.08951803E+01 3.56012899E+00 1.48987394E+02 7.36907417E+02 6.48597119E+02 6.15165511E+02 7.37244936E+02 1.76168249E+01 1.13252061E+02 6.53361429E+02 6.77220874E+02 6.45756063E+01 8.01323529E+02 1.36896727E+02 6.93079947E+02 6.08686716E+02 5.73100668E+02 6.89389438E+02 1.51381989E+01 1.03606917E+02 6.14502845E+02 6.29300710E+02 5.79323581E+01 7.50714425E+02 6.99746810E+02 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 1.96722815E+01 1.07908863E+02 9.40636541E+01 8.63723599E+01 1.05230082E+02 1.71416196E+00 1.46638650E+01 9.56748258E+01 9.40124296E+01 7.65648470E+00 1.15327881E+02 1.05648788E+02 0.00000000E+00 1.50233639E+01 2.18216157E+01 1.18043746E+02 1.03031170E+02 9.50181887E+01 1.15508247E+02 1.98360701E+00 1.63092814E+01 1.04660679E+02 1.03580945E+02 8.61880722E+00 1.26451907E+02 1.16187983E+02 0.00000000E+00 1.66953734E+01 1.85196588E+01 1.77023375E+01 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 9.59185913E+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 1.25793819E+03 0.00000000E+00 1.98088334E+02 2.16269171E+02 1.81199404E+02 2.19459223E+03 1.37787728E+02 6.69494459E+02 5.90251928E+02 5.62969425E+02 6.72777963E+02 1.71355763E+01 1.05087646E+02 5.93591333E+02 6.20970728E+02 6.08139360E+01 7.30206155E+02 6.86742760E+02 0.00000000E+00 1.06903901E+02 1.16947855E+02 9.75893223E+01 1.20800124E+03 6.63431737E+02 2.10068861E+01 1.14759990E+02 1.00073628E+02 9.20079458E+01 1.12023534E+02 1.85338491E+00 1.56709129E+01 1.01749214E+02 1.00191339E+02 8.21131314E+00 1.22733283E+02 1.12531834E+02 0.00000000E+00 1.60512210E+01 1.78280753E+01 1.44244612E+01 2.10544132E+02 1.13692208E+02 1.71467049E+01 1.27000718E+02 6.18067719E+02 5.44830041E+02 5.19385932E+02 6.20851625E+02 1.57231024E+01 9.68317709E+01 5.47995038E+02 5.72796552E+02 5.59621097E+01 6.73934129E+02 6.33599808E+02 0.00000000E+00 9.85144068E+01 1.07792209E+02 8.99118321E+01 1.11546536E+03 6.12468585E+02 1.04776275E+02 5.65406768E+02 1.56025608E+02 7.75965878E+02 6.82622272E+02 6.46321327E+02 7.75261695E+02 1.81620725E+01 1.18480231E+02 6.87991684E+02 7.11091246E+02 6.72475934E+01 8.43016687E+02 7.88832443E+02 0.00000000E+00 1.20690226E+02 1.32424984E+02 1.09835130E+02 1.40479403E+03 7.68900328E+02 1.28466555E+02 7.09588248E+02 8.86629877E+02 2.08590256E+01 1.16065835E+02 1.01040256E+02 9.23664132E+01 1.12788003E+02 1.73959275E+00 1.55059847E+01 1.02907011E+02 1.00379343E+02 7.99614292E+00 1.23751804E+02 1.13016701E+02 0.00000000E+00 1.58996004E+01 1.77023375E+01 1.42525182E+01 2.13489607E+02 1.14981426E+02 1.69967767E+01 1.05935811E+02 1.29412081E+02 1.67944276E+01 8.83545880E+01 4.42179058E+02 3.88758656E+02 3.67361018E+02 4.41089616E+02 1.01016461E+01 6.70144433E+01 3.92047541E+02 4.03897559E+02 3.78372494E+01 4.79881022E+02 4.48425641E+02 0.00000000E+00 6.82892701E+01 7.49896074E+01 6.20954392E+01 8.01230425E+02 4.38146883E+02 7.27065100E+01 4.04310927E+02 5.04545572E+02 7.31636661E+01 2.87011518E+02 %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 3 267 276 3 255 258 3 255 261 3 255 264 3 249 252 14 240 243 6 240 246 6 234 237 9 228 231 12 306 309 6 306 312 6 297 300 6 297 303 6 291 294 9 285 288 12 342 345 3 342 348 3 342 351 3 336 339 9 330 333 12 381 384 6 381 387 6 372 375 6 372 378 6 366 369 9 360 363 12 435 438 3 435 441 3 435 444 3 423 426 3 423 429 3 423 432 3 417 420 14 411 414 9 405 408 12 474 477 6 474 480 6 465 468 6 465 471 6 459 462 9 453 456 12 519 522 6 519 525 6 510 513 6 510 516 6 504 507 9 498 501 12 582 585 3 582 588 3 582 591 3 570 573 3 570 576 3 570 579 3 564 567 14 555 558 6 555 561 6 549 552 9 543 546 12 621 624 6 621 627 6 612 615 6 612 618 6 606 609 9 600 603 12 666 669 26 657 660 27 657 663 27 651 654 9 645 648 12 699 702 6 699 705 6 690 693 6 690 696 6 684 687 9 678 681 12 762 765 3 762 768 3 762 771 3 750 753 3 750 756 3 750 759 3 744 747 14 735 738 6 735 741 6 729 732 9 723 726 12 837 840 29 831 834 29 825 828 29 819 822 29 810 813 34 804 807 36 792 795 3 792 798 3 786 789 9 780 783 12 891 894 41 882 885 43 876 879 34 864 867 3 864 870 3 858 861 9 852 855 12 942 945 3 942 948 3 942 951 3 930 933 3 930 936 3 930 939 3 924 927 14 915 918 6 915 921 6 909 912 9 903 906 12 981 984 6 981 987 6 972 975 6 972 978 6 966 969 9 960 963 12 1032 1035 12 1032 1038 12 1017 1020 6 1017 1023 6 1011 1014 9 1005 1008 12 1068 1071 6 1068 1074 6 1059 1062 6 1059 1065 6 1053 1056 9 1047 1050 12 1122 1125 3 1122 1128 3 1122 1131 3 1110 1113 3 1110 1116 3 1110 1119 3 1104 1107 14 1098 1101 9 1092 1095 12 1152 1155 3 1152 1158 3 1152 1161 3 1146 1149 9 1140 1143 12 1227 1230 49 1227 1233 49 1218 1221 49 1218 1224 49 1209 1212 49 1200 1203 51 1200 1206 51 1191 1194 20 1191 1197 20 1182 1185 20 1182 1188 20 1176 1179 9 1170 1173 12 1281 1284 3 1281 1287 3 1281 1290 3 1269 1272 3 1269 1275 3 1269 1278 3 1263 1266 14 1254 1257 6 1254 1260 6 1248 1251 9 1242 1245 12 1320 1323 6 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14 1767 1770 9 1761 1764 12 1857 1860 17 1857 1863 17 1857 1866 17 1848 1851 18 1848 1854 18 1839 1842 20 1839 1845 20 1830 1833 20 1830 1836 20 1821 1824 20 1821 1827 20 1815 1818 9 1809 1812 12 1911 1914 12 1911 1917 12 1896 1899 6 1896 1902 6 1887 1890 6 1887 1893 6 1881 1884 9 1875 1878 12 1965 1968 3 1965 1971 3 1965 1974 3 1953 1956 3 1953 1959 3 1953 1962 3 1947 1950 14 1938 1941 6 1938 1944 6 1932 1935 9 1926 1929 12 2031 2034 17 2031 2037 17 2031 2040 17 2022 2025 18 2022 2028 18 2013 2016 20 2013 2019 20 2004 2007 20 2004 2010 20 1995 1998 20 1995 2001 20 1989 1992 9 1983 1986 12 2061 2064 3 2061 2067 3 2061 2070 3 2055 2058 9 2049 2052 12 2127 2130 17 2127 2133 17 2127 2136 17 2118 2121 18 2118 2124 18 2109 2112 20 2109 2115 20 2100 2103 20 2100 2106 20 2091 2094 20 2091 2097 20 2085 2088 9 2079 2082 12 2175 2178 3 2175 2181 3 2175 2184 3 2163 2166 3 2163 2169 3 2163 2172 3 2157 2160 14 2151 2154 9 2145 2148 12 2214 2217 6 2214 2220 6 2205 2208 6 2205 2211 6 2199 2202 9 2193 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2712 2715 3 2712 2718 3 2712 2721 3 2706 2709 14 2697 2700 6 2697 2703 6 2691 2694 9 2685 2688 12 2790 2793 17 2790 2796 17 2790 2799 17 2781 2784 18 2781 2787 18 2772 2775 20 2772 2778 20 2763 2766 20 2763 2769 20 2754 2757 20 2754 2760 20 2748 2751 9 2742 2745 12 2835 2838 12 2835 2841 12 2820 2823 6 2820 2826 6 2814 2817 9 2808 2811 12 2898 2901 17 2898 2904 17 2898 2907 17 2889 2892 18 2889 2895 18 2880 2883 20 2880 2886 20 2871 2874 20 2871 2877 20 2862 2865 20 2862 2868 20 2856 2859 9 2850 2853 12 2946 2949 3 2946 2952 3 2946 2955 3 2934 2937 3 2934 2940 3 2934 2943 3 2928 2931 14 2922 2925 9 2916 2919 12 2976 2979 3 2976 2982 3 2976 2985 3 2970 2973 9 2964 2967 12 3051 3054 49 3051 3057 49 3042 3045 49 3042 3048 49 3033 3036 49 3024 3027 51 3024 3030 51 3015 3018 20 3015 3021 20 3006 3009 20 3006 3012 20 3000 3003 9 2994 2997 12 3105 3108 3 3105 3111 3 3105 3114 3 3093 3096 3 3093 3099 3 3093 3102 3 3087 3090 14 3078 3081 6 3078 3084 6 3072 3075 9 3066 3069 12 3171 3174 17 3171 3177 17 3171 3180 17 3162 3165 18 3162 3168 18 3153 3156 20 3153 3159 20 3144 3147 20 3144 3150 20 3135 3138 20 3135 3141 20 3129 3132 9 3123 3126 12 3237 3240 17 3237 3243 17 3237 3246 17 3228 3231 18 3228 3234 18 3219 3222 20 3219 3225 20 3210 3213 20 3210 3216 20 3201 3204 20 3201 3207 20 3195 3198 9 3189 3192 12 3285 3288 55 3273 3276 59 3273 3279 59 3267 3270 61 3255 3258 12 3318 3321 12 3318 3324 12 3303 3306 6 3303 3309 6 3297 3300 9 3291 3294 12 3345 3348 3 3345 3351 3 3345 3354 3 3339 3342 9 3333 3336 12 3384 3387 6 3384 3390 6 3375 3378 6 3375 3381 6 3369 3372 9 3363 3366 12 3420 3423 27 3420 3426 27 3414 3417 9 3408 3411 12 3486 3489 17 3486 3492 17 3486 3495 17 3477 3480 18 3477 3483 18 3468 3471 20 3468 3474 20 3459 3462 20 3459 3465 20 3450 3453 20 3450 3456 20 3444 3447 9 3438 3441 12 3516 3519 3 3516 3522 3 3516 3525 3 3510 3513 9 3504 3507 12 3534 3537 12 3534 3540 12 3624 3627 68 3624 3630 68 3615 3618 68 3615 3621 68 3603 3606 68 3603 3609 68 3594 3597 68 3594 3600 68 3582 3585 68 3582 3588 68 3573 3576 68 3573 3579 68 3561 3564 68 3561 3567 68 3552 3555 68 3552 3558 68 %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 13 354 357 1 354 360 2 336 342 25 336 354 11 330 336 13 399 402 1 399 405 2 390 393 5 390 396 5 381 390 7 372 381 8 366 372 10 366 399 11 360 366 13 447 450 1 447 453 2 417 423 15 417 435 15 411 417 16 411 447 11 405 411 13 492 495 1 492 498 2 483 486 5 483 489 5 474 483 7 465 474 8 459 465 10 459 492 11 453 459 13 537 540 1 537 543 2 528 531 5 528 534 5 519 528 7 510 519 8 504 510 10 504 537 11 498 504 13 594 597 1 594 600 2 564 570 15 564 582 15 555 564 24 549 555 10 549 594 11 543 549 13 639 642 1 639 645 2 630 633 5 630 636 5 621 630 7 612 621 8 606 612 10 606 639 11 600 606 13 672 675 1 672 678 2 657 666 28 651 657 10 651 672 11 645 651 13 717 720 1 717 723 2 708 711 5 708 714 5 699 708 7 690 699 8 684 690 10 684 717 11 678 684 13 774 777 1 774 780 2 744 750 15 744 762 15 735 744 24 729 735 10 729 774 11 723 729 13 846 849 1 846 852 2 837 843 30 831 837 31 825 831 31 819 825 31 816 819 32 816 843 33 810 816 35 804 810 37 801 804 38 801 843 39 792 801 40 786 792 25 786 846 11 780 786 13 897 900 1 897 903 2 888 891 42 882 888 44 876 882 45 873 876 46 873 891 47 864 873 48 858 864 25 858 897 11 852 858 13 954 957 1 954 960 2 924 930 15 924 942 15 915 924 24 909 915 10 909 954 11 903 909 13 999 1002 1 999 1005 2 990 993 5 990 996 5 981 990 7 972 981 8 966 972 10 966 999 11 960 966 13 1041 1044 1 1041 1047 2 1026 1029 1 1026 1032 2 1017 1026 23 1011 1017 10 1011 1041 11 1005 1011 13 1086 1089 1 1086 1092 2 1077 1080 5 1077 1083 5 1068 1077 7 1059 1068 8 1053 1059 10 1053 1086 11 1047 1053 13 1134 1137 1 1134 1140 2 1104 1110 15 1104 1122 15 1098 1104 16 1098 1134 11 1092 1098 13 1164 1167 1 1164 1170 2 1146 1152 25 1146 1164 11 1140 1146 13 1236 1239 1 1236 1242 2 1215 1218 50 1215 1227 50 1209 1215 50 1200 1209 52 1191 1200 21 1182 1191 21 1176 1182 22 1176 1236 11 1170 1176 13 1293 1296 1 1293 1299 2 1263 1269 15 1263 1281 15 1254 1263 24 1248 1254 10 1248 1293 11 1242 1248 13 1338 1341 1 1338 1344 2 1329 1332 5 1329 1335 5 1320 1329 7 1311 1320 8 1305 1311 10 1305 1338 11 1299 1305 13 1404 1407 1 1404 1410 2 1383 1392 19 1374 1383 21 1365 1374 21 1356 1365 21 1350 1356 22 1350 1404 11 1344 1350 13 1449 1452 1 1449 1455 2 1440 1443 5 1440 1446 5 1431 1440 7 1422 1431 8 1416 1422 10 1416 1449 11 1410 1416 13 1491 1494 1 1491 1497 2 1476 1479 1 1476 1482 2 1467 1476 23 1461 1467 10 1461 1491 11 1455 1461 13 1521 1524 1 1521 1527 2 1503 1509 25 1503 1521 11 1497 1503 13 1566 1569 1 1566 1572 2 1557 1560 5 1557 1563 5 1548 1557 7 1539 1548 8 1533 1539 10 1533 1566 11 1527 1533 13 1596 1599 1 1596 1602 2 1593 3429 53 1584 1593 54 1578 1584 10 1578 1596 11 1572 1578 13 1632 3549 56 1629 1632 57 1629 3543 58 1620 1629 60 1614 1620 62 1608 1611 1 1608 1614 63 1608 1638 2 1602 1614 64 1662 1665 1 1662 1668 2 1644 1650 25 1644 1662 11 1638 1644 13 1689 1692 1 1689 1695 2 1680 1689 4 1755 1758 1 1755 1761 2 1734 1743 19 1725 1734 21 1716 1725 21 1707 1716 21 1701 1707 22 1701 1755 11 1695 1701 13 1803 1806 1 1803 1809 2 1773 1779 15 1773 1791 15 1767 1773 16 1767 1803 11 1761 1767 13 1869 1872 1 1869 1875 2 1848 1857 19 1839 1848 21 1830 1839 21 1821 1830 21 1815 1821 22 1815 1869 11 1809 1815 13 1920 1923 1 1920 1926 2 1905 1908 1 1905 1911 2 1896 1905 23 1887 1896 8 1881 1887 10 1881 1920 11 1875 1881 13 1977 1980 1 1977 1983 2 1947 1953 15 1947 1965 15 1938 1947 24 1932 1938 10 1932 1977 11 1926 1932 13 2043 2046 1 2043 2049 2 2022 2031 19 2013 2022 21 2004 2013 21 1995 2004 21 1989 1995 22 1989 2043 11 1983 1989 13 2073 2076 1 2073 2079 2 2055 2061 25 2055 2073 11 2049 2055 13 2139 2142 1 2139 2145 2 2118 2127 19 2109 2118 21 2100 2109 21 2091 2100 21 2085 2091 22 2085 2139 11 2079 2085 13 2187 2190 1 2187 2193 2 2157 2163 15 2157 2175 15 2151 2157 16 2151 2187 11 2145 2151 13 2232 2235 1 2232 2238 2 2223 2226 5 2223 2229 5 2214 2223 7 2205 2214 8 2199 2205 10 2199 2232 11 2193 2199 13 2277 2280 1 2277 2283 2 2268 2271 5 2268 2274 5 2259 2268 7 2250 2259 8 2244 2250 10 2244 2277 11 2238 2244 13 2334 2337 1 2334 2340 2 2304 2310 15 2304 2322 15 2295 2304 24 2289 2295 10 2289 2334 11 2283 2289 13 2400 2403 1 2400 2406 2 2379 2388 19 2370 2379 21 2361 2370 21 2352 2361 21 2346 2352 22 2346 2400 11 2340 2346 13 2433 2436 1 2433 2439 2 2418 2427 28 2412 2418 10 2412 2433 11 2406 2412 13 2499 2502 1 2499 2505 2 2478 2487 19 2469 2478 21 2460 2469 21 2451 2460 21 2445 2451 22 2445 2499 11 2439 2445 13 2556 2559 1 2556 2562 2 2526 2532 15 2526 2544 15 2517 2526 24 2511 2517 10 2511 2556 11 2505 2511 13 2628 2631 1 2628 2634 2 2619 2625 30 2613 2619 31 2607 2613 31 2601 2607 31 2598 2601 32 2598 2625 33 2592 2598 35 2586 2592 37 2583 2586 38 2583 2625 39 2574 2583 40 2568 2574 25 2568 2628 11 2562 2568 13 2679 2682 1 2679 2685 2 2670 2673 42 2664 2670 44 2658 2664 45 2655 2658 46 2655 2673 47 2646 2655 48 2640 2646 25 2640 2679 11 2634 2640 13 2736 2739 1 2736 2742 2 2706 2712 15 2706 2724 15 2697 2706 24 2691 2697 10 2691 2736 11 2685 2691 13 2802 2805 1 2802 2808 2 2781 2790 19 2772 2781 21 2763 2772 21 2754 2763 21 2748 2754 22 2748 2802 11 2742 2748 13 2844 2847 1 2844 2850 2 2829 2832 1 2829 2835 2 2820 2829 23 2814 2820 10 2814 2844 11 2808 2814 13 2910 2913 1 2910 2916 2 2889 2898 19 2880 2889 21 2871 2880 21 2862 2871 21 2856 2862 22 2856 2910 11 2850 2856 13 2958 2961 1 2958 2964 2 2928 2934 15 2928 2946 15 2922 2928 16 2922 2958 11 2916 2922 13 2988 2991 1 2988 2994 2 2970 2976 25 2970 2988 11 2964 2970 13 3060 3063 1 3060 3066 2 3039 3042 50 3039 3051 50 3033 3039 50 3024 3033 52 3015 3024 21 3006 3015 21 3000 3006 22 3000 3060 11 2994 3000 13 3117 3120 1 3117 3123 2 3087 3093 15 3087 3105 15 3078 3087 24 3072 3078 10 3072 3117 11 3066 3072 13 3183 3186 1 3183 3189 2 3162 3171 19 3153 3162 21 3144 3153 21 3135 3144 21 3129 3135 22 3129 3183 11 3123 3129 13 3249 3252 1 3249 3255 2 3228 3237 19 3219 3228 21 3210 3219 21 3201 3210 21 3195 3201 22 3195 3249 11 3189 3195 13 3285 3633 56 3282 3285 57 3282 3639 65 3273 3282 60 3267 3273 62 3261 3264 1 3261 3267 63 3261 3291 2 3255 3267 64 3327 3330 1 3327 3333 2 3312 3315 1 3312 3318 2 3303 3312 23 3297 3303 10 3297 3327 11 3291 3297 13 3357 3360 1 3357 3363 2 3339 3345 25 3339 3357 11 3333 3339 13 3402 3405 1 3402 3408 2 3393 3396 5 3393 3399 5 3384 3393 7 3375 3384 8 3369 3375 10 3369 3402 11 3363 3369 13 3432 3435 1 3432 3438 2 3420 3429 54 3414 3420 10 3414 3432 11 3408 3414 13 3498 3501 1 3498 3504 2 3477 3486 19 3468 3477 21 3459 3468 21 3450 3459 21 3444 3450 22 3444 3498 11 3438 3444 13 3528 3531 1 3528 3534 2 3510 3516 25 3510 3528 11 3504 3510 13 3636 3639 66 3633 3636 67 3624 3633 69 3615 3624 70 3612 3615 71 3603 3612 71 3594 3603 70 3591 3594 71 3582 3591 71 3573 3582 70 3570 3573 71 3561 3570 71 3552 3561 70 3549 3552 69 3546 3549 72 3543 3546 66 %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 2 207 213 219 2 204 198 207 48 201 198 204 10 201 198 207 48 195 189 198 12 192 189 195 10 192 189 198 12 189 198 201 12 189 198 204 12 186 183 189 15 186 183 222 16 183 189 192 17 183 189 195 17 180 177 183 21 177 183 186 22 279 285 288 2 273 267 276 5 270 267 273 5 270 267 276 5 261 255 264 5 258 255 261 5 258 255 264 5 252 249 255 26 252 249 267 26 249 255 258 28 249 255 261 28 249 255 264 28 249 267 270 28 249 267 273 28 249 267 276 28 246 240 249 52 243 240 246 10 243 240 249 52 240 249 252 53 237 234 240 15 237 234 279 16 234 240 243 17 234 240 246 17 231 228 234 21 228 234 237 22 324 330 333 2 312 306 315 9 309 306 312 10 309 306 315 9 303 297 306 12 300 297 303 10 300 297 306 12 297 306 309 12 297 306 312 12 294 291 297 15 294 291 324 16 291 297 300 17 291 297 303 17 288 285 291 21 285 291 294 22 354 360 363 2 348 342 351 5 345 342 348 5 345 342 351 5 339 336 342 57 339 336 354 16 336 342 345 58 336 342 348 58 336 342 351 58 333 330 336 21 330 336 339 22 399 405 408 2 387 381 390 9 384 381 387 10 384 381 390 9 378 372 381 12 375 372 378 10 375 372 381 12 372 381 384 12 372 381 387 12 369 366 372 15 369 366 399 16 366 372 375 17 366 372 378 17 363 360 366 21 360 366 369 22 447 453 456 2 441 435 444 5 438 435 441 5 438 435 444 5 429 423 432 5 426 423 429 5 426 423 432 5 420 417 423 26 420 417 435 26 417 423 426 28 417 423 429 28 417 423 432 28 417 435 438 28 417 435 441 28 417 435 444 28 414 411 417 29 414 411 447 16 411 417 420 30 408 405 411 21 405 411 414 22 492 498 501 2 480 474 483 9 477 474 480 10 477 474 483 9 471 465 474 12 468 465 471 10 468 465 474 12 465 474 477 12 465 474 480 12 462 459 465 15 462 459 492 16 459 465 468 17 459 465 471 17 456 453 459 21 453 459 462 22 537 543 546 2 525 519 528 9 522 519 525 10 522 519 528 9 516 510 519 12 513 510 516 10 513 510 519 12 510 519 522 12 510 519 525 12 507 504 510 15 507 504 537 16 504 510 513 17 504 510 516 17 501 498 504 21 498 504 507 22 594 600 603 2 588 582 591 5 585 582 588 5 585 582 591 5 576 570 579 5 573 570 576 5 573 570 579 5 567 564 570 26 567 564 582 26 564 570 573 28 564 570 576 28 564 570 579 28 564 582 585 28 564 582 588 28 564 582 591 28 561 555 564 52 558 555 561 10 558 555 564 52 555 564 567 53 552 549 555 15 552 549 594 16 549 555 558 17 549 555 561 17 546 543 549 21 543 549 552 22 639 645 648 2 627 621 630 9 624 621 627 10 624 621 630 9 618 612 621 12 615 612 618 10 615 612 621 12 612 621 624 12 612 621 627 12 609 606 612 15 609 606 639 16 606 612 615 17 606 612 618 17 603 600 606 21 600 606 609 22 672 678 681 2 663 657 666 60 660 657 663 61 660 657 666 60 657 666 669 62 654 651 657 15 654 651 672 16 651 657 660 63 651 657 663 63 648 645 651 21 645 651 654 22 717 723 726 2 705 699 708 9 702 699 705 10 702 699 708 9 696 690 699 12 693 690 696 10 693 690 699 12 690 699 702 12 690 699 705 12 687 684 690 15 687 684 717 16 684 690 693 17 684 690 696 17 681 678 684 21 678 684 687 22 774 780 783 2 768 762 771 5 765 762 768 5 765 762 771 5 756 750 759 5 753 750 756 5 753 750 759 5 747 744 750 26 747 744 762 26 744 750 753 28 744 750 756 28 744 750 759 28 744 762 765 28 744 762 768 28 744 762 771 28 741 735 744 52 738 735 741 10 738 735 744 52 735 744 747 53 732 729 735 15 732 729 774 16 729 735 738 17 729 735 741 17 726 723 729 21 723 729 732 22 846 852 855 2 840 837 843 65 834 831 837 66 831 837 840 66 828 825 831 66 825 831 834 66 822 819 825 66 819 825 828 66 816 819 822 70 813 810 816 73 807 804 810 76 804 810 813 78 801 804 807 80 798 792 801 84 795 792 798 5 795 792 801 84 789 786 792 57 789 786 846 16 786 792 795 58 786 792 798 58 783 780 786 21 780 786 789 22 897 903 906 2 888 891 894 88 885 882 888 89 879 876 882 91 876 882 885 93 873 876 879 95 873 891 894 98 870 864 873 99 867 864 870 5 867 864 873 99 861 858 864 57 861 858 897 16 858 864 867 58 858 864 870 58 855 852 858 21 852 858 861 22 954 960 963 2 948 942 951 5 945 942 948 5 945 942 951 5 936 930 939 5 933 930 936 5 933 930 939 5 927 924 930 26 927 924 942 26 924 930 933 28 924 930 936 28 924 930 939 28 924 942 945 28 924 942 948 28 924 942 951 28 921 915 924 52 918 915 921 10 918 915 924 52 915 924 927 53 912 909 915 15 912 909 954 16 909 915 918 17 909 915 921 17 906 903 909 21 903 909 912 22 999 1005 1008 2 987 981 990 9 984 981 987 10 984 981 990 9 978 972 981 12 975 972 978 10 975 972 981 12 972 981 984 12 972 981 987 12 969 966 972 15 969 966 999 16 966 972 975 17 966 972 978 17 963 960 966 21 960 966 969 22 1041 1047 1050 2 1035 1032 1038 47 1026 1032 1035 2 1026 1032 1038 2 1023 1017 1026 48 1020 1017 1023 10 1020 1017 1026 48 1014 1011 1017 15 1014 1011 1041 16 1011 1017 1020 17 1011 1017 1023 17 1008 1005 1011 21 1005 1011 1014 22 1086 1092 1095 2 1074 1068 1077 9 1071 1068 1074 10 1071 1068 1077 9 1065 1059 1068 12 1062 1059 1065 10 1062 1059 1068 12 1059 1068 1071 12 1059 1068 1074 12 1056 1053 1059 15 1056 1053 1086 16 1053 1059 1062 17 1053 1059 1065 17 1050 1047 1053 21 1047 1053 1056 22 1134 1140 1143 2 1128 1122 1131 5 1125 1122 1128 5 1125 1122 1131 5 1116 1110 1119 5 1113 1110 1116 5 1113 1110 1119 5 1107 1104 1110 26 1107 1104 1122 26 1104 1110 1113 28 1104 1110 1116 28 1104 1110 1119 28 1104 1122 1125 28 1104 1122 1128 28 1104 1122 1131 28 1101 1098 1104 29 1101 1098 1134 16 1098 1104 1107 30 1095 1092 1098 21 1092 1098 1101 22 1164 1170 1173 2 1158 1152 1161 5 1155 1152 1158 5 1155 1152 1161 5 1149 1146 1152 57 1149 1146 1164 16 1146 1152 1155 58 1146 1152 1158 58 1146 1152 1161 58 1143 1140 1146 21 1140 1146 1149 22 1236 1242 1245 2 1230 1227 1233 104 1221 1218 1224 104 1215 1218 1221 106 1215 1218 1224 106 1215 1227 1230 106 1215 1227 1233 106 1212 1209 1215 106 1206 1200 1209 107 1203 1200 1206 108 1203 1200 1209 107 1200 1209 1212 109 1197 1191 1200 37 1194 1191 1197 38 1194 1191 1200 37 1191 1200 1203 111 1191 1200 1206 111 1188 1182 1191 37 1185 1182 1188 38 1185 1182 1191 37 1182 1191 1194 37 1182 1191 1197 37 1179 1176 1182 43 1179 1176 1236 16 1176 1182 1185 44 1176 1182 1188 44 1173 1170 1176 21 1170 1176 1179 22 1293 1299 1302 2 1287 1281 1290 5 1284 1281 1287 5 1284 1281 1290 5 1275 1269 1278 5 1272 1269 1275 5 1272 1269 1278 5 1266 1263 1269 26 1266 1263 1281 26 1263 1269 1272 28 1263 1269 1275 28 1263 1269 1278 28 1263 1281 1284 28 1263 1281 1287 28 1263 1281 1290 28 1260 1254 1263 52 1257 1254 1260 10 1257 1254 1263 52 1254 1263 1266 53 1251 1248 1254 15 1251 1248 1293 16 1248 1254 1257 17 1248 1254 1260 17 1245 1242 1248 21 1242 1248 1251 22 1338 1344 1347 2 1326 1320 1329 9 1323 1320 1326 10 1323 1320 1329 9 1317 1311 1320 12 1314 1311 1317 10 1314 1311 1320 12 1311 1320 1323 12 1311 1320 1326 12 1308 1305 1311 15 1308 1305 1338 16 1305 1311 1314 17 1305 1311 1317 17 1302 1299 1305 21 1299 1305 1308 22 1404 1410 1413 2 1398 1392 1401 33 1395 1392 1398 33 1395 1392 1401 33 1389 1383 1392 34 1386 1383 1389 35 1386 1383 1392 34 1383 1392 1395 36 1383 1392 1398 36 1383 1392 1401 36 1380 1374 1383 37 1377 1374 1380 38 1377 1374 1383 37 1374 1383 1386 39 1374 1383 1389 39 1371 1365 1374 37 1368 1365 1371 38 1368 1365 1374 37 1365 1374 1377 37 1365 1374 1380 37 1362 1356 1365 37 1359 1356 1362 38 1359 1356 1365 37 1356 1365 1368 37 1356 1365 1371 37 1353 1350 1356 43 1353 1350 1404 16 1350 1356 1359 44 1350 1356 1362 44 1347 1344 1350 21 1344 1350 1353 22 1449 1455 1458 2 1437 1431 1440 9 1434 1431 1437 10 1434 1431 1440 9 1428 1422 1431 12 1425 1422 1428 10 1425 1422 1431 12 1422 1431 1434 12 1422 1431 1437 12 1419 1416 1422 15 1419 1416 1449 16 1416 1422 1425 17 1416 1422 1428 17 1413 1410 1416 21 1410 1416 1419 22 1491 1497 1500 2 1485 1482 1488 47 1476 1482 1485 2 1476 1482 1488 2 1473 1467 1476 48 1470 1467 1473 10 1470 1467 1476 48 1464 1461 1467 15 1464 1461 1491 16 1461 1467 1470 17 1461 1467 1473 17 1458 1455 1461 21 1455 1461 1464 22 1521 1527 1530 2 1515 1509 1518 5 1512 1509 1515 5 1512 1509 1518 5 1506 1503 1509 57 1506 1503 1521 16 1503 1509 1512 58 1503 1509 1515 58 1503 1509 1518 58 1500 1497 1503 21 1497 1503 1506 22 1566 1572 1575 2 1554 1548 1557 9 1551 1548 1554 10 1551 1548 1557 9 1545 1539 1548 12 1542 1539 1545 10 1542 1539 1548 12 1539 1548 1551 12 1539 1548 1554 12 1536 1533 1539 15 1536 1533 1566 16 1533 1539 1542 17 1533 1539 1545 17 1530 1527 1533 21 1527 1533 1536 22 1596 1602 1605 2 1590 1584 1593 115 1587 1584 1590 61 1587 1584 1593 115 1581 1578 1584 15 1581 1578 1596 16 1578 1584 1587 63 1578 1584 1590 63 1575 1572 1578 21 1572 1578 1581 22 1635 1632 3549 117 1629 1632 1635 121 1626 1620 1629 124 1623 1620 1626 125 1623 1620 1629 124 1617 1614 1620 128 1614 1620 1623 130 1614 1620 1626 130 1608 1614 1617 133 1608 1638 1641 2 1605 1602 1614 135 1602 1614 1617 137 1662 1668 1671 2 1662 1668 1674 2 1656 1650 1659 5 1653 1650 1656 5 1653 1650 1659 5 1647 1644 1650 57 1647 1644 1662 16 1644 1650 1653 58 1644 1650 1656 58 1644 1650 1659 58 1641 1638 1644 21 1638 1644 1647 22 1671 1668 1674 47 1689 1695 1698 2 1686 1680 1689 4 1683 1680 1686 5 1683 1680 1689 4 1677 1680 1683 5 1677 1680 1686 5 1677 1680 1689 4 1755 1761 1764 2 1749 1743 1752 33 1746 1743 1749 33 1746 1743 1752 33 1740 1734 1743 34 1737 1734 1740 35 1737 1734 1743 34 1734 1743 1746 36 1734 1743 1749 36 1734 1743 1752 36 1731 1725 1734 37 1728 1725 1731 38 1728 1725 1734 37 1725 1734 1737 39 1725 1734 1740 39 1722 1716 1725 37 1719 1716 1722 38 1719 1716 1725 37 1716 1725 1728 37 1716 1725 1731 37 1713 1707 1716 37 1710 1707 1713 38 1710 1707 1716 37 1707 1716 1719 37 1707 1716 1722 37 1704 1701 1707 43 1704 1701 1755 16 1701 1707 1710 44 1701 1707 1713 44 1698 1695 1701 21 1695 1701 1704 22 1803 1809 1812 2 1797 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26 2304 2310 2313 28 2304 2310 2316 28 2304 2310 2319 28 2304 2322 2325 28 2304 2322 2328 28 2304 2322 2331 28 2301 2295 2304 52 2298 2295 2301 10 2298 2295 2304 52 2295 2304 2307 53 2292 2289 2295 15 2292 2289 2334 16 2289 2295 2298 17 2289 2295 2301 17 2286 2283 2289 21 2283 2289 2292 22 2400 2406 2409 2 2394 2388 2397 33 2391 2388 2394 33 2391 2388 2397 33 2385 2379 2388 34 2382 2379 2385 35 2382 2379 2388 34 2379 2388 2391 36 2379 2388 2394 36 2379 2388 2397 36 2376 2370 2379 37 2373 2370 2376 38 2373 2370 2379 37 2370 2379 2382 39 2370 2379 2385 39 2367 2361 2370 37 2364 2361 2367 38 2364 2361 2370 37 2361 2370 2373 37 2361 2370 2376 37 2358 2352 2361 37 2355 2352 2358 38 2355 2352 2361 37 2352 2361 2364 37 2352 2361 2367 37 2349 2346 2352 43 2349 2346 2400 16 2346 2352 2355 44 2346 2352 2358 44 2343 2340 2346 21 2340 2346 2349 22 2433 2439 2442 2 2424 2418 2427 60 2421 2418 2424 61 2421 2418 2427 60 2418 2427 2430 62 2415 2412 2418 15 2415 2412 2433 16 2412 2418 2421 63 2412 2418 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17 3369 3375 3381 17 3366 3363 3369 21 3363 3369 3372 22 3432 3438 3441 2 3426 3420 3429 115 3423 3420 3426 61 3423 3420 3429 115 3417 3414 3420 15 3417 3414 3432 16 3414 3420 3423 63 3414 3420 3426 63 3411 3408 3414 21 3408 3414 3417 22 3498 3504 3507 2 3492 3486 3495 33 3489 3486 3492 33 3489 3486 3495 33 3483 3477 3486 34 3480 3477 3483 35 3480 3477 3486 34 3477 3486 3489 36 3477 3486 3492 36 3477 3486 3495 36 3474 3468 3477 37 3471 3468 3474 38 3471 3468 3477 37 3468 3477 3480 39 3468 3477 3483 39 3465 3459 3468 37 3462 3459 3465 38 3462 3459 3468 37 3459 3468 3471 37 3459 3468 3474 37 3456 3450 3459 37 3453 3450 3456 38 3453 3450 3459 37 3450 3459 3462 37 3450 3459 3465 37 3447 3444 3450 43 3447 3444 3498 16 3444 3450 3453 44 3444 3450 3456 44 3441 3438 3444 21 3438 3444 3447 22 3528 3534 3537 2 3528 3534 3540 2 3522 3516 3525 5 3519 3516 3522 5 3519 3516 3525 5 3513 3510 3516 57 3513 3510 3528 16 3510 3516 3519 58 3510 3516 3522 58 3510 3516 3525 58 3507 3504 3510 21 3504 3510 3513 22 3537 3534 3540 47 3630 3624 3633 144 3627 3624 3630 145 3627 3624 3633 144 3621 3615 3624 147 3618 3615 3621 145 3618 3615 3624 147 3615 3624 3627 147 3615 3624 3630 147 3612 3615 3618 149 3612 3615 3621 149 3609 3603 3612 149 3606 3603 3609 145 3606 3603 3612 149 3600 3594 3603 147 3597 3594 3600 145 3597 3594 3603 147 3594 3603 3606 147 3594 3603 3609 147 3591 3594 3597 149 3591 3594 3600 149 3588 3582 3591 149 3585 3582 3588 145 3585 3582 3591 149 3579 3573 3582 147 3576 3573 3579 145 3576 3573 3582 147 3573 3582 3585 147 3573 3582 3588 147 3570 3573 3576 149 3570 3573 3579 149 3567 3561 3570 149 3564 3561 3567 145 3564 3561 3570 149 3558 3552 3561 147 3555 3552 3558 145 3555 3552 3561 147 3552 3561 3564 147 3552 3561 3567 147 3549 3552 3555 144 3549 3552 3558 144 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 60 57 63 1 57 63 69 3 51 48 54 8 39 48 51 11 39 48 54 11 30 24 57 13 30 39 48 14 24 30 39 18 24 57 60 19 24 57 63 20 18 24 30 23 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738 739 740 741 742 743 744 745 746 747 738 739 740 741 742 745 739 740 741 742 745 740 741 742 743 744 745 741 742 743 744 742 743 744 743 744 744 0 746 747 748 749 750 751 760 747 748 749 748 749 750 751 752 753 754 760 761 762 749 750 751 760 750 751 752 753 754 755 756 757 760 761 762 763 764 751 752 753 754 760 761 762 752 753 754 755 756 757 758 759 760 761 762 753 754 755 756 757 760 754 755 756 757 760 755 756 757 758 759 760 756 757 758 759 757 758 759 758 759 759 0 761 762 763 764 765 766 779 762 763 764 763 764 765 766 767 768 769 779 780 781 764 765 766 779 765 766 767 768 769 770 771 775 779 780 781 782 783 766 767 768 769 779 780 781 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 768 769 770 771 775 779 769 770 771 775 779 770 771 772 773 774 775 776 777 778 779 771 772 773 774 775 776 777 778 772 773 774 775 776 777 778 773 774 775 774 775 775 776 777 778 777 778 778 0 780 781 782 783 784 785 801 781 782 783 782 783 784 785 786 787 788 801 802 803 783 784 785 801 784 785 786 787 788 789 790 791 801 802 803 804 805 785 786 787 788 801 802 803 786 787 788 789 790 791 792 793 794 801 802 803 787 788 789 790 791 801 788 789 790 791 801 789 790 791 792 793 794 795 796 797 801 790 791 792 793 794 791 792 793 794 792 793 794 795 796 797 798 799 800 793 794 795 796 797 794 795 796 797 795 796 797 798 799 800 796 797 798 799 800 797 798 799 800 798 799 800 799 800 800 0 802 803 804 805 806 807 812 803 804 805 804 805 806 807 808 809 810 812 813 814 805 806 807 812 806 807 808 809 810 811 812 813 814 815 816 807 808 809 810 812 813 814 808 809 810 811 812 813 814 809 810 811 812 810 811 812 811 812 0 813 814 815 816 817 818 834 814 815 816 815 816 817 818 819 820 821 834 835 836 816 817 818 834 817 818 819 820 821 822 823 824 834 835 836 837 838 818 819 820 821 834 835 836 819 820 821 822 823 824 825 826 827 834 835 836 820 821 822 823 824 834 821 822 823 824 834 822 823 824 825 826 827 828 829 830 834 823 824 825 826 827 824 825 826 827 825 826 827 828 829 830 831 832 833 826 827 828 829 830 827 828 829 830 828 829 830 831 832 833 829 830 831 832 833 830 831 832 833 831 832 833 832 833 833 0 835 836 837 838 839 840 853 836 837 838 837 838 839 840 841 842 843 853 854 855 838 839 840 853 839 840 841 842 843 844 845 849 853 854 855 856 857 840 841 842 843 853 854 855 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 842 843 844 845 849 853 843 844 845 849 853 844 845 846 847 848 849 850 851 852 853 845 846 847 848 849 850 851 852 846 847 848 849 850 851 852 847 848 849 848 849 849 850 851 852 851 852 852 0 854 855 856 857 858 859 877 855 856 857 856 857 858 859 860 861 862 877 878 879 857 858 859 877 858 859 860 861 862 863 876 877 878 879 880 881 859 860 861 862 877 878 879 860 861 862 863 864 865 867 874 876 877 878 879 861 862 863 876 877 862 863 876 877 863 864 865 866 867 868 872 874 875 876 877 864 865 866 867 868 874 876 865 866 867 876 866 867 868 869 870 874 876 867 868 876 868 869 870 871 872 874 875 876 869 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1023 1004 1005 1006 1007 1008 1009 1010 1011 1012 1021 1022 1023 1005 1006 1007 1008 1009 1021 1006 1007 1008 1009 1021 1007 1008 1009 1010 1011 1012 1013 1014 1021 1008 1009 1010 1011 1012 1009 1010 1011 1012 1010 1011 1012 1013 1014 1015 1018 1011 1012 1013 1014 1012 1013 1014 1013 1014 1015 1016 1017 1018 1019 1020 1014 1015 1018 1015 1016 1017 1018 1019 1020 1016 1017 1018 1019 1020 1017 1018 1018 1019 1020 1020 0 1022 1023 1024 1025 1026 1027 1040 1023 1024 1025 1024 1025 1026 1027 1028 1029 1030 1040 1041 1042 1025 1026 1027 1040 1026 1027 1028 1029 1030 1031 1032 1036 1040 1041 1042 1043 1044 1027 1028 1029 1030 1040 1041 1042 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1029 1030 1031 1032 1036 1040 1030 1031 1032 1036 1040 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1032 1033 1034 1035 1036 1037 1038 1039 1033 1034 1035 1036 1037 1038 1039 1034 1035 1036 1035 1036 1036 1037 1038 1039 1038 1039 1039 0 1041 1042 1043 1044 1045 1046 1062 1042 1043 1044 1043 1044 1045 1046 1047 1048 1049 1062 1063 1064 1044 1045 1046 1062 1045 1046 1047 1048 1049 1050 1051 1052 1062 1063 1064 1065 1066 1046 1047 1048 1049 1062 1063 1064 1047 1048 1049 1050 1051 1052 1053 1054 1055 1062 1063 1064 1048 1049 1050 1051 1052 1062 1049 1050 1051 1052 1062 1050 1051 1052 1053 1054 1055 1056 1057 1058 1062 1051 1052 1053 1054 1055 1052 1053 1054 1055 1053 1054 1055 1056 1057 1058 1059 1060 1061 1054 1055 1056 1057 1058 1055 1056 1057 1058 1056 1057 1058 1059 1060 1061 1057 1058 1059 1060 1061 1058 1059 1060 1061 1059 1060 1061 1060 1061 1061 0 1063 1064 1065 1066 1067 1068 1084 1064 1065 1066 1065 1066 1067 1068 1069 1070 1071 1084 1085 1086 1066 1067 1068 1084 1067 1068 1069 1070 1071 1072 1073 1074 1084 1085 1086 1087 1090 1068 1069 1070 1071 1084 1085 1086 1069 1070 1071 1072 1073 1074 1075 1076 1077 1084 1085 1086 1070 1071 1072 1073 1074 1084 1071 1072 1073 1074 1084 1072 1073 1074 1075 1076 1077 1078 1079 1080 1084 1073 1074 1075 1076 1077 1074 1075 1076 1077 1075 1076 1077 1078 1079 1080 1081 1082 1083 1076 1077 1078 1079 1080 1077 1078 1079 1080 1078 1079 1080 1081 1082 1083 1079 1080 1081 1082 1083 1080 1081 1082 1083 1081 1082 1083 1082 1083 1083 0 1085 1086 1087 1088 1090 1091 1092 1086 1087 1090 1087 1088 1089 1090 1091 1092 1093 1094 1095 1098 1088 1090 1091 1092 1089 1090 1091 1092 1093 1094 1095 1098 1099 1100 1101 1102 1110 1090 1091 1092 1098 1099 1100 1091 1092 1093 1094 1095 1096 1098 1099 1100 1214 1092 1093 1094 1095 1098 1093 1094 1095 1096 1097 1098 1212 1213 1214 1094 1095 1096 1214 1095 1096 1214 1096 1097 1209 1212 1213 1214 1097 1206 1209 1210 1211 1212 1213 1214 1209 1212 1213 1214 1099 1100 1101 1102 1103 1104 1105 1110 1111 1112 1100 1101 1102 1110 1101 1102 1103 1104 1105 1106 1107 1110 1111 1112 1113 1114 1102 1103 1104 1105 1110 1111 1112 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1104 1105 1106 1107 1110 1105 1106 1107 1110 1106 1107 1108 1109 1110 1107 1108 1109 1108 1109 1109 0 1111 1112 1113 1114 1115 1116 1120 1112 1113 1114 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1114 1115 1116 1120 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1116 1117 1118 1119 1120 1121 1122 1117 1118 1119 1120 1121 1122 1118 1119 1120 1119 1120 1120 1121 1122 1123 1124 1125 1126 1135 1122 1123 1124 1123 1124 1125 1126 1127 1128 1129 1135 1136 1137 1124 1125 1126 1135 1125 1126 1127 1128 1129 1130 1131 1132 1135 1136 1137 1138 1139 1126 1127 1128 1129 1135 1136 1137 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1128 1129 1130 1131 1132 1135 1129 1130 1131 1132 1135 1130 1131 1132 1133 1134 1135 1131 1132 1133 1134 1132 1133 1134 1133 1134 1134 0 1136 1137 1138 1139 1140 1141 1145 1137 1138 1139 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1139 1140 1141 1145 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1141 1142 1143 1144 1145 1146 1147 1142 1143 1144 1145 1146 1147 1143 1144 1145 1144 1145 1145 1146 1147 1148 1149 1150 1151 1167 1147 1148 1149 1148 1149 1150 1151 1152 1153 1154 1167 1168 1169 1149 1150 1151 1167 1150 1151 1152 1153 1154 1155 1156 1157 1167 1168 1169 1170 1171 1151 1152 1153 1154 1167 1168 1169 1152 1153 1154 1155 1156 1157 1158 1159 1160 1167 1168 1169 1153 1154 1155 1156 1157 1167 1154 1155 1156 1157 1167 1155 1156 1157 1158 1159 1160 1161 1162 1163 1167 1156 1157 1158 1159 1160 1157 1158 1159 1160 1158 1159 1160 1161 1162 1163 1164 1165 1166 1159 1160 1161 1162 1163 1160 1161 1162 1163 1161 1162 1163 1164 1165 1166 1162 1163 1164 1165 1166 1163 1164 1165 1166 1164 1165 1166 1165 1166 1166 0 1168 1169 1170 1171 1172 1173 1177 1169 1170 1171 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1171 1172 1173 1177 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1173 1174 1175 1176 1177 1178 1179 1174 1175 1176 1177 1178 1179 1175 1176 1177 1176 1177 1177 1178 1179 1180 1181 1179 1180 1181 1180 1181 1181 0 1183 1184 1185 1184 1185 1186 1187 1188 1185 1186 1187 1188 1189 1190 1191 1186 1187 1188 1189 1190 1191 1192 1187 1188 1189 1190 1191 1188 1189 1190 1191 1189 1190 1191 1192 1193 1194 1195 1190 1191 1192 1191 1192 1192 1193 1194 1195 1196 1197 1198 1193 1194 1195 1196 1197 1198 1199 1194 1195 1196 1197 1198 1195 1196 1197 1198 1196 1197 1198 1199 1200 1201 1202 1197 1198 1199 1198 1199 1199 1200 1201 1202 1203 1204 1205 1200 1201 1202 1203 1204 1205 1206 1201 1202 1203 1204 1205 1202 1203 1204 1205 1203 1204 1205 1206 1207 1208 1209 1204 1205 1206 1205 1206 1206 1207 1208 1209 1210 1211 1212 1207 1208 1209 1210 1211 1212 1213 1208 1209 1210 1211 1212 1209 1210 1211 1212 1210 1211 1212 1213 1214 1211 1212 1213 1212 1213 1213 1214 1214 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) HC CT HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 2C HC HC C O N H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C H1 H1 OH HO C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H XC H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC C O N H H C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC C O N H H C O N H XC H1 CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C H1 H1 S C O N H C O CX HC c3 hc hc cc cd h4 N H XC H1 CT HC HC HC C O N H H HC CT HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 2C HC HC C O N H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C H1 H1 OH HO C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H XC H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC C O N H H C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H C O CX HC c3 hc hc cc cd h4 N H XC H1 2C HC HC C O N H H C O N H XC H1 CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C H1 H1 S C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 CT HC HC HC C O N H H nc nd na c3 h1 h1 c3 h1 h1 os c3 h1 h1 c3 h1 h1 os c3 h1 h1 c3 h1 h1 os c3 h1 h1 c3 h1 h1 na nc nd %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E B S E S E S B E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E B E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E B E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E M E 3 E E S S E M E M E 3 E E E M E M E E M M E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E B S E S E S B E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E B E B E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E M E 3 E E S S E M E M E 3 E E B E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E M E E 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 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 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 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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 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 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 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 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 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 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 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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 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 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-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 7.20000000E-01 8.50000000E-01 7.90000000E-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 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 9.60000000E-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 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 7.90000000E-01 7.90000000E-01 7.90000000E-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 8.50000000E-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 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-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 2.18892 2.73567 0.45223 -0.65830 -0.99890 -0.71628 0.42576 0.53333 0.77654 0.66928 0.32986 0.00178 -0.28339 -0.35321 -0.52818 -0.04441 1.18495 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4.99828 4.80914 4.31055 4.37295 4.30355 4.04915 3.52690 3.41394 4.00207 4.09442 3.16854 2.05769 2.78296 2.71837 4.43302 5.46988 4.59448 3.64453 2.58572 1.59115 1.31727 1.85098 2.64557 5.56338 4.21386 3.22014 2.77185 2.80313 3.21466 4.02670 4.42856 5.08370 5.19053 3.27785 2.31893 1.89422 1.42676 2.95008 4.44532 3.67152 3.04403 2.75614 2.70247 2.62307 3.02137 3.65366 4.58389 4.19824 2.95958 1.99833 1.45775 1.80759 3.16653 4.55726 5.78814 6.03607 4.22652 2.51152 1.68622 1.58984 2.43734 3.59714 3.11592 2.30052 2.23543 2.77920 3.42292 3.89334 4.38013 4.93113 5.21742 2.20011 1.37575 0.75298 0.55181 1.60046 3.58555 5.46227 6.17325 5.21747 3.97559 2.76414 2.33481 2.42900 2.87308 2.49415 1.47074 1.33585 2.11863 3.29140 4.17771 4.69101 4.92810 4.43299 3.29531 0.90641 0.36791 0.10648 0.26619 1.73548 3.83851 5.15676 5.11238 4.64480 3.76087 2.96967 2.57195 2.28083 1.69762 0.83326 0.38814 1.05475 2.15027 3.31850 3.93236 3.89136 3.47369 2.72668 1.69835 0.33654 0.00368 -0.20632 0.09622 1.63346 3.20389 3.88031 3.91033 3.70008 3.15607 2.43471 1.79430 1.15107 0.14778 0.48052 0.00924 1.08623 2.05404 2.67258 2.87521 2.57356 2.02970 1.46136 0.80609 -0.04987 -0.13277 -0.24655 0.08117 1.15244 2.09850 2.53905 2.58325 2.53770 2.09647 1.39864 0.64954 -0.46411 -1.11627 -0.84486 0.12020 1.22694 1.62904 1.55356 1.45507 1.16157 1.10860 0.79598 0.05990 -0.15375 -0.00220 0.01459 0.11114 0.62857 1.22726 2.05881 1.44997 1.30142 0.92229 0.25203 -0.73378 -1.53780 -1.61106 -0.84356 0.24043 1.07483 1.10302 0.74349 0.46587 0.10521 -0.12181 -0.30694 -0.31669 0.00410 -0.05892 -0.18787 -0.18506 0.30108 0.97022 1.38708 1.48251 1.22445 0.68072 -0.39113 -1.36041 -1.82139 -1.63875 -0.81681 0.24622 0.99223 0.97274 0.59573 0.22778 -0.09081 -0.20432 -0.23270 -0.08277 0.06378 -0.07461 -0.33040 -0.36478 0.14595 0.93179 1.60772 1.75795 1.39279 0.56420 -0.43150 -1.29763 -1.75715 -1.60136 -0.74274 0.42793 1.02604 1.11187 0.91499 0.58424 0.28651 0.15969 0.20407 0.21399 -0.43863 -0.57788 -0.58016 -0.41995 0.08982 0.90543 1.75666 2.13749 2.12396 0.65682 -0.34460 -0.95593 -1.47256 -0.92681 -0.32507 0.99991 1.88768 1.20699 1.08865 0.75558 0.48912 0.24563 0.29063 0.01788 -1.10788 -1.26535 -0.20724 -0.53678 0.02619 0.97507 1.91629 2.37071 1.95717 0.89479 -0.05509 -0.58401 -0.97055 -0.58431 0.82340 0.87215 0.89673 1.04971 1.09440 0.88350 0.57490 0.01616 -0.33219 -0.69616 -1.63971 -1.86210 -0.71883 -0.56492 -0.00834 1.12341 2.13866 2.59185 2.12253 1.13628 0.18730 -0.36656 -0.29347 -0.82661 -0.84811 -0.17022 0.38891 0.77772 0.91377 0.56968 -0.00905 -0.68852 -1.10739 -1.35481 %FLAG CMAP_INDEX %FORMAT(6I8) 5 7 9 20 22 5 20 22 24 36 38 3 36 38 40 58 60 7 58 60 62 75 77 9 75 77 79 94 96 8 94 96 98 109 111 5 109 111 113 119 121 1 119 121 123 134 136 5 134 136 138 150 152 3 150 152 154 165 167 5 165 167 169 180 182 5 180 182 184 199 201 8 199 201 203 214 216 5 214 216 218 225 227 2 225 227 229 240 242 5 240 242 244 259 261 8 259 261 263 283 285 8 283 285 287 300 302 8 300 302 304 319 321 8 319 321 323 334 336 5 334 336 338 348 350 4 348 350 352 363 365 5 363 365 367 379 381 3 379 381 383 389 391 1 389 391 393 413 415 6 413 415 417 432 434 8 432 434 436 447 449 5 447 449 451 469 471 7 469 471 473 484 486 5 484 486 488 498 500 4 498 500 502 508 510 1 508 510 512 523 525 5 523 525 527 533 535 8 537 547 549 555 557 1 564 566 568 586 588 7 586 588 590 602 604 3 602 604 606 624 626 7 624 626 628 641 643 9 641 643 645 660 662 8 660 662 664 682 684 7 682 684 686 692 694 1 692 694 696 714 716 7 714 716 718 730 732 3 730 732 734 745 747 5 745 747 749 760 762 5 760 762 764 779 781 8 779 781 783 801 803 7 801 803 805 812 814 2 812 814 816 834 836 7 834 836 838 853 855 8 853 855 857 877 879 8 877 879 881 894 896 8 894 896 898 913 915 8 913 915 917 935 937 7 935 937 939 949 951 4 949 951 953 971 973 7 971 973 975 987 989 3 987 989 991 997 999 1 997 999 1001 1021 1023 6 1021 1023 1025 1040 1042 8 1040 1042 1044 1062 1064 7 1062 1064 1066 1084 1086 7 1088 1098 1100 1110 1112 4 1110 1112 1114 1120 1122 1 1120 1122 1124 1135 1137 5 1135 1137 1139 1145 1147 8 1145 1147 1149 1167 1169 7 1167 1169 1171 1177 1179 1