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101 102 49 1 102 103 49 1 103 3 4 1 104 3 11 1 105 4 5 1 106 4 30 1 107 5 33 1 108 5 36 1 109 9 10 1 110 10 11 1 111 11 12 1 112 12 39 1 113 12 40 1 114 15 16 1 115 30 34 1 116 30 31 1 117 31 32 1 118 32 33 1 119 6 113 1 120 8 114 1 121 13 115 1 122 14 116 1 123 18 117 1 124 19 118 1 125 20 119 1 126 21 120 1 127 22 121 1 128 23 122 1 129 24 123 1 130 25 124 1 131 26 125 1 132 28 126 1 133 29 127 1 134 44 128 1 135 45 129 1 136 47 130 1 137 48 131 1 138 50 132 1 139 51 133 1 140 52 134 1 141 53 135 1 142 54 136 1 143 55 137 1 144 56 138 1 145 57 139 1 146 58 140 1 147 59 141 1 148 60 142 1 149 61 143 1 150 62 144 1 151 158 152 1 152 152 153 1 153 153 154 1 154 152 149 1 155 149 146 1 156 146 145 1 157 147 146 1 158 148 146 1 159 150 149 1 160 151 149 1 161 156 155 1 162 157 152 1 163 161 160 1 164 162 159 1 165 164 163 1 166 165 163 1 167 167 166 1 168 168 166 1 169 171 170 1 170 172 170 1 171 173 169 1 172 176 175 1 173 177 174 1 174 179 178 1 175 191 187 1 176 192 187 1 177 193 186 1 178 194 186 1 179 198 197 1 180 199 185 1 181 202 201 1 182 203 183 1 183 204 182 1 184 205 182 1 185 206 181 1 186 207 181 1 187 208 180 1 188 211 210 1 189 212 209 1 190 214 213 1 191 226 222 1 192 227 222 1 193 228 221 1 194 229 221 1 195 233 232 1 196 234 220 1 197 237 236 1 198 238 218 1 199 239 217 1 200 240 217 1 201 241 216 1 202 242 216 1 203 243 215 1 204 246 245 1 205 247 244 1 206 249 248 1 207 251 250 1 208 254 253 1 209 255 252 1 210 257 256 1 211 258 256 1 212 260 259 1 213 261 259 1 214 264 263 1 215 265 262 1 216 272 271 1 217 273 268 1 218 275 274 1 219 276 274 1 220 278 277 1 221 279 277 1 222 153 155 1 223 158 159 1 224 159 163 1 225 159 160 1 226 163 166 1 227 166 169 1 228 169 174 1 229 169 170 1 230 174 175 1 231 174 178 1 232 178 180 1 233 180 181 1 234 180 209 1 235 181 182 1 236 182 183 1 237 183 184 1 238 183 201 1 239 184 200 1 240 184 185 1 241 185 186 1 242 185 195 1 243 186 187 1 244 187 188 1 245 188 189 1 246 188 190 1 247 195 197 1 248 195 196 1 249 209 213 1 250 209 210 1 251 213 215 1 252 215 244 1 253 215 216 1 254 216 217 1 255 217 218 1 256 218 219 1 257 218 236 1 258 219 220 1 259 219 235 1 260 220 230 1 261 220 221 1 262 221 222 1 263 222 223 1 264 223 225 1 265 223 224 1 266 230 231 1 267 230 232 1 268 244 245 1 269 244 248 1 270 248 250 1 271 250 252 1 272 250 256 1 273 252 253 1 274 256 259 1 275 259 262 1 276 262 266 1 277 262 263 1 278 266 268 1 279 266 267 1 280 268 274 1 281 268 269 1 282 269 270 1 283 269 271 1 284 274 277 1 285 277 280 1 286 280 282 1 287 280 281 1 288 188 283 1 289 189 284 1 290 190 285 1 291 195 286 1 292 196 287 1 293 223 288 1 294 224 289 1 295 225 290 1 296 230 291 1 297 231 292 1 298 269 293 1 299 270 294 1 300 280 295 1 301 281 296 1 302 282 297 1 303 158 298 1 304 158 299 1 305 145 300 1 306 153 301 1 307 154 302 1 308 252 303 1 309 255 304 1 310 145 305 1 311 145 27 1 @SUBSTRUCTURE 1 SUBUNIT 1 RESIDUE 1 _ UNK 2 GLU1 145 RESIDUE 1 _2 GLU @MOL_PROPERTY Initial Energy SciTegic.value.DoubleValue 4473.450195 @MOL_PROPERTY Molecular Formula SciTegic.value.StringValue C87 H172 N9 O37 @MOL_PROPERTY Molecular Composition SciTegic.value.StringValue C: 0.540, H: 0.090, N: 0.065, O: 0.306 @MOL_PROPERTY Forcefield SciTegic.value.StringValue Dreiding @MOL_PROPERTY Energy SciTegic.value.DoubleValue 505.460510 @MOL_PROPERTY ForcefieldBase SciTegic.value.StringValue Dreiding @ATOM_PROPERTY Formal Charge SciTegic.value.StringValue 1 0 2 0 3 0 4 0 5 0 6 0 7 0 8 0 9 0 10 0 11 0 12 0 13 0 14 0 15 0 16 0 17 0 18 0 19 0 20 0 21 0 22 0 23 0 24 0 25 0 26 0 27 0 28 0 29 0 30 0 31 0 32 0 33 0 34 0 35 0 36 0 37 0 38 0 39 0 40 0 41 0 42 0 43 0 44 0 45 0 46 0 47 0 48 0 49 0 50 0 51 0 52 0 53 0 54 0 55 0 56 0 57 0 58 0 59 0 60 0 61 0 62 0 63 0 64 0 65 0 66 0 67 0 68 0 69 0 70 0 71 0 72 0 73 0 74 0 75 0 76 0 77 0 78 0 79 0 80 0 81 0 82 0 83 0 84 0 85 0 86 0 87 0 88 0 89 0 90 0 91 0 92 0 93 0 94 0 95 0 96 0 97 0 98 0 99 0 100 0 101 0 102 0 103 0 104 0 105 0 106 0 107 0 108 0 109 0 110 0 111 0 112 0 113 0 114 0 115 0 116 0 117 0 118 0 119 0 120 0 121 0 122 0 123 0 124 0 125 0 126 0 127 0 128 0 129 0 130 0 131 0 132 0 133 0 134 0 135 0 136 0 137 0 138 0 139 0 140 0 141 0 142 0 143 0 144 0 145 0 146 0 147 0 148 0 149 0 150 0 151 0 152 0 153 0 154 0 155 0 156 0 157 0 158 +1 159 0 160 0 161 0 162 0 163 0 164 0 165 0 166 0 167 0 168 0 169 0 170 0 171 0 172 0 173 0 174 0 175 0 176 0 177 0 178 0 179 0 180 0 181 0 182 0 183 0 184 0 185 0 186 0 187 0 188 0 189 0 190 0 191 0 192 0 193 0 194 0 195 0 196 0 197 0 198 0 199 0 200 0 201 0 202 0 203 0 204 0 205 0 206 0 207 0 208 0 209 0 210 0 211 0 212 0 213 0 214 0 215 0 216 0 217 0 218 0 219 0 220 0 221 0 222 0 223 0 224 0 225 0 226 0 227 0 228 0 229 0 230 0 231 0 232 0 233 0 234 0 235 0 236 0 237 0 238 0 239 0 240 0 241 0 242 0 243 0 244 0 245 0 246 0 247 0 248 0 249 0 250 0 251 0 252 0 253 0 254 0 255 0 256 0 257 0 258 0 259 0 260 0 261 0 262 0 263 0 264 0 265 0 266 0 267 0 268 0 269 0 270 0 271 0 272 0 273 0 274 0 275 0 276 0 277 0 278 0 279 0 280 0 281 0 282 0 283 0 284 0 285 0 286 0 287 0 288 0 289 0 290 0 291 0 292 0 293 0 294 0 295 0 296 0 297 0 298 0 299 0 300 0 301 0 302 0 303 0 304 0 305 0 @ATOM_PROPERTY ForcefieldType SciTegic.value.StringValue 1 C_3 2 O_3 3 C_3 4 C_3 5 C_3 6 C_3 7 C_3 8 C_3 9 C_3 10 C_3 11 C_3 12 C_3 13 C_3 14 C_3 15 C_3 16 C_3 17 N_3 18 C_3 19 C_3 20 C_3 21 C_3 22 C_3 23 C_3 24 C_3 25 O_3 26 C_3 27 O_3 28 O_3 29 O_3 30 C_3 31 C_3 32 C_3 33 C_3 34 C_3 35 O_3 36 C_3 37 O_3 38 O_3 39 C_3 40 C_3 41 O_3 42 O_3 43 O_3 44 C_3 45 O_3 46 C_3 47 C_3 48 O_3 49 C_3 50 C_3 51 C_3 52 C_3 53 O_3 54 C_3 55 C_3 56 C_3 57 C_3 58 C_3 59 C_3 60 C_3 61 C_3 62 C_3 63 H_ 64 H_ 65 H_ 66 H_ 67 H_ 68 H_ 69 H_ 70 H_ 71 H_ 72 H_ 73 H_ 74 H__HB 75 H_ 76 H_ 77 H_ 78 H_ 79 H_ 80 H_ 81 H_ 82 H_ 83 H_ 84 H_ 85 H_ 86 H_ 87 H_ 88 H_ 89 H__HB 90 H__HB 91 H_ 92 H_ 93 H_ 94 H_ 95 H_ 96 H_ 97 H_ 98 H_ 99 H_ 100 H_ 101 H_ 102 H_ 103 H_ 104 H_ 105 H_ 106 H_ 107 H_ 108 H_ 109 H_ 110 H_ 111 H_ 112 H_ 113 H_ 114 H_ 115 H_ 116 H_ 117 H_ 118 H_ 119 H_ 120 H_ 121 H_ 122 H_ 123 H_ 124 H__HB 125 H_ 126 H__HB 127 H__HB 128 H_ 129 H__HB 130 H_ 131 H__HB 132 H_ 133 H_ 134 H_ 135 H__HB 136 H_ 137 H_ 138 H_ 139 H_ 140 H_ 141 H_ 142 H_ 143 H_ 144 H_ 145 C_3 146 C_3 147 H_ 148 H_ 149 C_3 150 H_ 151 H_ 152 C_3 153 C_3 154 O_3 155 O_3 156 H__HB 157 H_ 158 N_3 159 C_3 160 O_3 161 H__HB 162 H_ 163 C_3 164 H_ 165 H_ 166 C_3 167 H_ 168 H_ 169 C_3 170 N_3 171 H__HB 172 H__HB 173 H_ 174 C_3 175 O_3 176 H__HB 177 H_ 178 N_3 179 H__HB 180 C_3 181 C_3 182 C_3 183 C_3 184 N_3 185 C_3 186 C_3 187 C_3 188 C_3 189 O_3 190 O_3 191 H_ 192 H_ 193 H_ 194 H_ 195 C_3 196 O_3 197 O_3 198 H__HB 199 H_ 200 H__HB 201 O_3 202 H__HB 203 H_ 204 H_ 205 H_ 206 H_ 207 H_ 208 H_ 209 C_3 210 O_3 211 H__HB 212 H_ 213 N_3 214 H__HB 215 C_3 216 C_3 217 C_3 218 C_3 219 N_3 220 C_3 221 C_3 222 C_3 223 C_3 224 O_3 225 O_3 226 H_ 227 H_ 228 H_ 229 H_ 230 C_3 231 O_3 232 O_3 233 H__HB 234 H_ 235 H__HB 236 O_3 237 H__HB 238 H_ 239 H_ 240 H_ 241 H_ 242 H_ 243 H_ 244 C_3 245 O_3 246 H__HB 247 H_ 248 N_3 249 H__HB 250 C_3 251 H_ 252 C_3 253 O_3 254 H__HB 255 O_3 256 C_3 257 H_ 258 H_ 259 C_3 260 H_ 261 H_ 262 C_3 263 O_3 264 H__HB 265 H_ 266 N_3 267 H__HB 268 C_3 269 C_3 270 O_3 271 O_3 272 H__HB 273 H_ 274 C_3 275 H_ 276 H_ 277 C_3 278 H_ 279 H_ 280 C_3 281 O_3 282 O_3 283 H_ 284 H__HB 285 H__HB 286 H_ 287 H__HB 288 H_ 289 H__HB 290 H__HB 291 H_ 292 H__HB 293 H_ 294 H__HB 295 H_ 296 H__HB 297 H__HB 298 H__HB 299 H__HB 300 H_ 301 H_ 302 H__HB 303 H_ 304 H__HB