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amylose_filled_water.pdb

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Candidate_v1.6.1

Last change on this file was b9d387, checked in by Frederik Heber <heber@…>, 9 years ago

Added regression test for fill-regular-grid that with minimum distance.

test is marked as XFAIL for now due to missing minimum distance consideration.

Property mode set to 100644

File size: 64.1 KB

Rev	Line
[b9d387]	1	REMARK created by molecuilder on Tue Feb 16 16:03:00 2016, time step 0
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	157	HETATM 156 H 0non 01 3.833 2.324 16.948 0.00 0.00 H 0
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	165	HETATM 164 H 0non 01 8.125 4.534 16.849 0.00 0.00 H 0
	166	HETATM 165 H 0non 01 0.250 2.938 41.064 0.00 0.00 H 0
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	174	HETATM 173 H 0non 01 7.324 5.010 20.351 0.00 0.00 H 0
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	178	HETATM 177 H 0non 01 6.869 5.757 23.036 0.00 0.00 H 0
	179	HETATM 178 H 0non 01 3.900 4.708 29.107 0.00 0.00 H 0
	180	HETATM 179 H 0non 01 2.568 4.645 27.162 0.00 0.00 H 0
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	182	HETATM 181 H 0non 01 4.309 4.669 25.463 0.00 0.00 H 0
	183	HETATM 182 H 0non 01 5.875 2.456 26.907 0.00 0.00 H 0
	184	HETATM 183 H 0non 01 7.360 3.510 25.188 0.00 0.00 H 0
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	189	HETATM 188 H 0non 01 3.121 3.766 34.030 0.00 0.00 H 0
	190	HETATM 189 H 0non 01 1.926 2.784 32.276 0.00 0.00 H 0
	191	HETATM 190 H 0non 01 4.456 1.255 31.368 0.00 0.00 H 0
	192	HETATM 191 H 0non 01 2.959 3.690 30.206 0.00 0.00 H 0
	193	HETATM 192 H 0non 01 5.766 3.361 31.471 0.00 0.00 H 0
	194	HETATM 193 H 0non 01 5.981 5.035 29.655 0.00 0.00 H 0
	195	HETATM 194 H 0non 01 4.487 5.892 30.259 0.00 0.00 H 0
	196	HETATM 195 H 0non 01 2.145 0.593 32.811 0.00 0.00 H 0
	197	HETATM 196 H 0non 01 2.776 1.216 29.552 0.00 0.00 H 0
	198	HETATM 197 H 0non 01 5.641 6.015 32.274 0.00 0.00 H 0
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	200	HETATM 199 H 0non 01 1.697 4.277 35.557 0.00 0.00 H 0
	201	HETATM 200 H 0non 01 3.337 1.674 35.759 0.00 0.00 H 0
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	213	HETATM 212 H 0non 01 0.652 0.749 41.542 0.00 0.00 H 0
	214	HETATM 213 H 0non 01 1.714 1.556 38.452 0.00 0.00 H 0
	215	HETATM 214 H 0non 01 3.552 6.517 41.751 0.00 0.00 H 0
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	220	HETATM 219 H 0non 01 1.707 4.004 46.719 0.00 0.00 H 0
	221	HETATM 220 H 0non 01 3.110 1.654 45.294 0.00 0.00 H 0
	222	HETATM 221 H 0non 01 2.471 4.595 44.449 0.00 0.00 H 0
	223	HETATM 222 H 0non 01 5.057 2.992 44.878 0.00 0.00 H 0
	224	HETATM 223 H 0non 01 5.378 4.468 42.904 0.00 0.00 H 0
	225	HETATM 224 H 0non 01 4.634 5.857 43.808 0.00 0.00 H 0
	226	HETATM 225 H 0non 01 1.240 1.828 47.288 0.00 0.00 H 0
	227	HETATM 226 H 0non 01 1.212 1.753 44.117 0.00 0.00 H 0
	228	HETATM 227 H 0non 01 6.287 5.417 45.400 0.00 0.00 H 0
	229	HETATM 228 H 0non 01 6.955 1.398 48.257 0.00 0.00 H 0
	230	HETATM 229 H 0non 01 7.248 2.842 46.270 0.00 0.00 H 0
	231	HETATM 230 H 0non 01 7.641 4.267 47.323 0.00 0.00 H 0
	232	HETATM 231 H 0non 01 8.250 0.796 50.278 0.00 0.00 H 0
	233	HETATM 232 H 0non 01 4.277 2.176 52.127 0.00 0.00 H 0
	234	HETATM 233 H 0non 01 3.036 2.365 49.325 0.00 0.00 H 0
	235	HETATM 234 H 0non 01 9.354 2.983 48.142 0.00 0.00 H 0
	236	ATOM 235 O01 0wat 02 2.095 0.855 15.382 0.00 0.00 O 0
	237	ATOM 236 H01 0wat 02 1.794 1.663 15.676 0.00 0.00 H 0
	238	ATOM 237 H02 0wat 02 2.598 1.192 16.063 0.00 0.00 H 0
	239	ATOM 238 O01 0wat 03 2.401 0.897 19.657 0.00 0.00 O 0
	240	ATOM 239 H01 0wat 03 1.732 0.808 20.270 0.00 0.00 H 0
	241	ATOM 240 H02 0wat 03 2.487 1.472 20.358 0.00 0.00 H 0
	242	ATOM 241 O01 0wat 04 2.504 1.542 24.288 0.00 0.00 O 0
	243	ATOM 242 H01 0wat 04 1.743 1.474 24.785 0.00 0.00 H 0
	244	ATOM 243 H02 0wat 04 2.173 0.694 24.310 0.00 0.00 H 0
	245	ATOM 244 O01 0wat 05 1.985 1.170 50.113 0.00 0.00 O 0
	246	ATOM 245 H01 0wat 05 2.584 0.998 50.778 0.00 0.00 H 0
	247	ATOM 246 H02 0wat 05 1.651 1.343 50.943 0.00 0.00 H 0
	248	ATOM 247 O01 0wat 06 2.438 3.005 2.459 0.00 0.00 O 0
	249	ATOM 248 H01 0wat 06 1.581 3.300 2.355 0.00 0.00 H 0
	250	ATOM 249 H02 0wat 06 2.201 3.627 3.081 0.00 0.00 H 0
	251	ATOM 250 O01 0wat 07 2.178 3.518 51.199 0.00 0.00 O 0
	252	ATOM 251 H01 0wat 07 2.138 3.969 50.407 0.00 0.00 H 0
	253	ATOM 252 H02 0wat 07 1.970 2.978 50.495 0.00 0.00 H 0
	254	ATOM 253 O01 0wat 08 2.112 5.577 3.197 0.00 0.00 O 0
	255	ATOM 254 H01 0wat 08 1.737 5.184 2.464 0.00 0.00 H 0
	256	ATOM 255 H02 0wat 08 2.239 6.059 2.434 0.00 0.00 H 0
	257	ATOM 256 O01 0wat 09 1.947 5.432 6.693 0.00 0.00 O 0
	258	ATOM 257 H01 0wat 09 2.605 5.578 7.306 0.00 0.00 H 0
	259	ATOM 258 H02 0wat 09 1.669 5.943 7.394 0.00 0.00 H 0
	260	ATOM 259 O01 0wat 010 2.036 5.892 11.036 0.00 0.00 O 0
	261	ATOM 260 H01 0wat 010 2.444 5.185 11.441 0.00 0.00 H 0
	262	ATOM 261 H02 0wat 010 2.007 5.942 11.946 0.00 0.00 H 0
	263	ATOM 262 O01 0wat 011 2.371 5.890 16.058 0.00 0.00 O 0
	264	ATOM 263 H01 0wat 011 1.957 5.542 15.324 0.00 0.00 H 0
	265	ATOM 264 H02 0wat 011 1.692 5.320 16.272 0.00 0.00 H 0
	266	ATOM 265 O01 0wat 012 2.267 5.621 19.597 0.00 0.00 O 0
	267	ATOM 266 H01 0wat 012 2.612 5.840 20.411 0.00 0.00 H 0
	268	ATOM 267 H02 0wat 012 1.675 5.491 20.277 0.00 0.00 H 0
	269	ATOM 268 O01 0wat 013 2.371 5.212 24.528 0.00 0.00 O 0
	270	ATOM 269 H01 0wat 013 2.370 6.088 24.275 0.00 0.00 H 0
	271	ATOM 270 H02 0wat 013 1.613 5.652 24.780 0.00 0.00 H 0
	272	ATOM 271 O01 0wat 014 2.378 5.880 28.433 0.00 0.00 O 0
	273	ATOM 272 H01 0wat 014 2.513 5.768 29.327 0.00 0.00 H 0
	274	ATOM 273 H02 0wat 014 1.662 5.505 28.853 0.00 0.00 H 0
	275	ATOM 274 O01 0wat 015 1.797 5.607 33.540 0.00 0.00 O 0
	276	ATOM 275 H01 0wat 015 2.216 5.169 32.859 0.00 0.00 H 0
	277	ATOM 276 H02 0wat 015 2.540 6.043 33.245 0.00 0.00 H 0
	278	ATOM 277 O01 0wat 016 1.969 5.693 37.076 0.00 0.00 O 0
	279	ATOM 278 H01 0wat 016 2.567 6.004 37.689 0.00 0.00 H 0
	280	ATOM 279 H02 0wat 016 2.084 5.122 37.777 0.00 0.00 H 0
	281	ATOM 280 O01 0wat 017 2.371 5.584 42.340 0.00 0.00 O 0
	282	ATOM 281 H01 0wat 017 2.326 5.909 41.490 0.00 0.00 H 0
	283	ATOM 282 H02 0wat 017 1.657 5.260 41.876 0.00 0.00 H 0
	284	ATOM 283 O01 0wat 018 1.671 5.791 46.441 0.00 0.00 O 0
	285	ATOM 284 H01 0wat 018 2.179 5.606 45.707 0.00 0.00 H 0
	286	ATOM 285 H02 0wat 018 2.503 5.488 46.655 0.00 0.00 H 0
	287	ATOM 286 O01 0wat 019 1.919 5.651 51.287 0.00 0.00 O 0
	288	ATOM 287 H01 0wat 019 2.431 5.975 50.607 0.00 0.00 H 0
	289	ATOM 288 H02 0wat 019 1.670 5.327 50.473 0.00 0.00 H 0
	290	ATOM 289 O01 0wat 020 5.795 1.103 11.625 0.00 0.00 O 0
	291	ATOM 290 H01 0wat 020 4.995 1.541 11.603 0.00 0.00 H 0
	292	ATOM 291 H02 0wat 020 5.168 0.667 11.129 0.00 0.00 H 0
	293	ATOM 292 O01 0wat 021 5.446 1.185 15.364 0.00 0.00 O 0
	294	ATOM 293 H01 0wat 021 5.789 1.060 16.199 0.00 0.00 H 0
	295	ATOM 294 H02 0wat 021 4.856 1.400 16.024 0.00 0.00 H 0
	296	ATOM 295 O01 0wat 022 5.572 1.237 20.555 0.00 0.00 O 0
	297	ATOM 296 H01 0wat 022 5.269 0.740 19.854 0.00 0.00 H 0
	298	ATOM 297 H02 0wat 022 5.117 1.734 19.942 0.00 0.00 H 0
	299	ATOM 298 O01 0wat 023 5.616 1.103 24.156 0.00 0.00 O 0
	300	ATOM 299 H01 0wat 023 5.648 1.276 25.050 0.00 0.00 H 0
	301	ATOM 300 H02 0wat 023 4.827 0.931 24.576 0.00 0.00 H 0
	302	ATOM 301 O01 0wat 024 5.319 1.269 29.481 0.00 0.00 O 0
	303	ATOM 302 H01 0wat 024 5.343 0.662 28.800 0.00 0.00 H 0
	304	ATOM 303 H02 0wat 024 5.162 1.646 28.666 0.00 0.00 H 0
	305	ATOM 304 O01 0wat 025 5.772 1.344 37.558 0.00 0.00 O 0
	306	ATOM 305 H01 0wat 025 5.229 0.617 37.646 0.00 0.00 H 0
	307	ATOM 306 H02 0wat 025 4.889 1.550 37.471 0.00 0.00 H 0
	308	ATOM 307 O01 0wat 026 5.447 1.550 42.338 0.00 0.00 O 0
	309	ATOM 308 H01 0wat 026 4.697 1.246 41.918 0.00 0.00 H 0
	310	ATOM 309 H02 0wat 026 5.614 0.847 41.783 0.00 0.00 H 0
	311	ATOM 310 O01 0wat 027 5.750 1.059 46.117 0.00 0.00 O 0
	312	ATOM 311 H01 0wat 027 4.905 1.383 46.013 0.00 0.00 H 0
	313	ATOM 312 H02 0wat 027 5.169 0.735 46.740 0.00 0.00 H 0
	314	ATOM 313 O01 0wat 028 5.304 5.698 6.521 0.00 0.00 O 0
	315	ATOM 314 H01 0wat 028 5.801 5.656 7.284 0.00 0.00 H 0
	316	ATOM 315 H02 0wat 028 4.853 5.999 7.254 0.00 0.00 H 0
	317	ATOM 316 O01 0wat 029 5.320 5.628 51.310 0.00 0.00 O 0
	318	ATOM 317 H01 0wat 029 5.833 5.953 50.629 0.00 0.00 H 0
	319	ATOM 318 H02 0wat 029 5.071 5.304 50.495 0.00 0.00 H 0
	320	ATOM 319 O01 0wat 030 8.492 1.133 2.289 0.00 0.00 O 0
	321	ATOM 320 H01 0wat 030 7.985 1.414 2.993 0.00 0.00 H 0
	322	ATOM 321 H02 0wat 030 8.751 0.763 3.080 0.00 0.00 H 0
	323	ATOM 322 O01 0wat 031 8.542 0.744 6.650 0.00 0.00 O 0
	324	ATOM 323 H01 0wat 031 9.102 1.400 6.945 0.00 0.00 H 0
	325	ATOM 324 H02 0wat 031 8.185 1.233 7.331 0.00 0.00 H 0
	326	ATOM 325 O01 0wat 032 8.929 1.081 11.235 0.00 0.00 O 0
	327	ATOM 326 H01 0wat 032 8.043 1.081 11.020 0.00 0.00 H 0
	328	ATOM 327 H02 0wat 032 8.389 1.081 11.968 0.00 0.00 H 0
	329	ATOM 328 O01 0wat 033 8.729 1.564 15.685 0.00 0.00 O 0
	330	ATOM 329 H01 0wat 033 8.728 0.688 15.432 0.00 0.00 H 0
	331	ATOM 330 H02 0wat 033 7.971 1.125 15.937 0.00 0.00 H 0
	332	ATOM 331 O01 0wat 034 8.350 1.168 20.667 0.00 0.00 O 0
	333	ATOM 332 H01 0wat 034 8.280 0.848 19.816 0.00 0.00 H 0
	334	ATOM 333 H02 0wat 034 9.131 1.228 20.202 0.00 0.00 H 0
	335	ATOM 334 O01 0wat 035 8.268 1.286 24.742 0.00 0.00 O 0
	336	ATOM 335 H01 0wat 035 8.870 1.351 24.060 0.00 0.00 H 0
	337	ATOM 336 H02 0wat 035 8.557 0.473 24.447 0.00 0.00 H 0
	338	ATOM 337 O01 0wat 036 8.653 1.113 29.325 0.00 0.00 O 0
	339	ATOM 338 H01 0wat 036 8.975 0.676 28.593 0.00 0.00 H 0
	340	ATOM 339 H02 0wat 036 8.200 1.322 28.562 0.00 0.00 H 0
	341	ATOM 340 O01 0wat 037 8.796 1.037 33.631 0.00 0.00 O 0
	342	ATOM 341 H01 0wat 037 8.005 0.864 33.211 0.00 0.00 H 0
	343	ATOM 342 H02 0wat 037 8.827 1.209 32.736 0.00 0.00 H 0
	344	ATOM 343 O01 0wat 038 8.081 1.126 37.647 0.00 0.00 O 0
	345	ATOM 344 H01 0wat 038 8.840 1.126 38.152 0.00 0.00 H 0
	346	ATOM 345 H02 0wat 038 8.840 1.126 37.143 0.00 0.00 H 0
	347	ATOM 346 O01 0wat 039 8.729 1.037 41.641 0.00 0.00 O 0
	348	ATOM 347 H01 0wat 039 8.760 1.209 42.536 0.00 0.00 H 0
	349	ATOM 348 H02 0wat 039 7.939 0.864 42.062 0.00 0.00 H 0
	350	ATOM 349 O01 0wat 040 8.327 1.279 46.862 0.00 0.00 O 0
	351	ATOM 350 H01 0wat 040 8.442 0.708 46.160 0.00 0.00 H 0
	352	ATOM 351 H02 0wat 040 8.925 1.590 46.248 0.00 0.00 H 0
	353	ATOM 352 O01 0wat 041 8.088 3.096 2.721 0.00 0.00 O 0
	354	ATOM 353 H01 0wat 041 8.781 3.452 2.246 0.00 0.00 H 0
	355	ATOM 354 H02 0wat 041 8.559 3.716 3.195 0.00 0.00 H 0
	356	ATOM 355 O01 0wat 042 8.670 3.957 11.558 0.00 0.00 O 0
	357	ATOM 356 H01 0wat 042 8.100 3.245 11.536 0.00 0.00 H 0
	358	ATOM 357 H02 0wat 042 8.991 3.263 11.062 0.00 0.00 H 0
	359	ATOM 358 O01 0wat 043 8.536 2.998 19.988 0.00 0.00 O 0
	360	ATOM 359 H01 0wat 043 8.858 3.691 20.485 0.00 0.00 H 0
	361	ATOM 360 H02 0wat 043 7.967 3.709 20.011 0.00 0.00 H 0
	362	ATOM 361 O01 0wat 044 8.670 3.215 29.354 0.00 0.00 O 0
	363	ATOM 362 H01 0wat 044 8.427 2.995 28.503 0.00 0.00 H 0
	364	ATOM 363 H02 0wat 044 8.331 3.922 28.890 0.00 0.00 H 0
	365	ATOM 364 O01 0wat 045 8.409 3.411 32.828 0.00 0.00 O 0
	366	ATOM 365 H01 0wat 045 8.763 3.763 33.590 0.00 0.00 H 0
	367	ATOM 366 H02 0wat 045 8.256 2.891 33.560 0.00 0.00 H 0
	368	ATOM 367 O01 0wat 046 8.112 3.128 37.972 0.00 0.00 O 0
	369	ATOM 368 H01 0wat 046 8.920 3.157 37.552 0.00 0.00 H 0
	370	ATOM 369 H02 0wat 046 8.195 3.846 37.418 0.00 0.00 H 0
	371	ATOM 370 O01 0wat 047 8.290 3.715 42.249 0.00 0.00 O 0
	372	ATOM 371 H01 0wat 047 9.098 3.686 41.829 0.00 0.00 H 0
	373	ATOM 372 H02 0wat 047 8.373 2.997 41.694 0.00 0.00 H 0
	374	ATOM 373 O01 0wat 048 8.907 5.629 2.893 0.00 0.00 O 0
	375	ATOM 374 H01 0wat 048 8.108 5.192 2.871 0.00 0.00 H 0
	376	ATOM 375 H02 0wat 048 8.280 6.065 2.397 0.00 0.00 H 0
	377	ATOM 376 O01 0wat 049 8.863 5.717 6.672 0.00 0.00 O 0
	378	ATOM 377 H01 0wat 049 8.014 5.873 6.967 0.00 0.00 H 0
	379	ATOM 378 H02 0wat 049 8.618 5.163 7.353 0.00 0.00 H 0
	380	ATOM 379 O01 0wat 050 8.133 5.437 11.319 0.00 0.00 O 0
	381	ATOM 380 H01 0wat 050 8.714 5.925 11.824 0.00 0.00 H 0
	382	ATOM 381 H02 0wat 050 8.714 5.925 10.815 0.00 0.00 H 0
	383	ATOM 382 O01 0wat 051 8.774 5.345 15.512 0.00 0.00 O 0
	384	ATOM 383 H01 0wat 051 7.885 5.442 15.689 0.00 0.00 H 0
	385	ATOM 384 H02 0wat 051 8.569 6.165 15.854 0.00 0.00 H 0
	386	ATOM 385 O01 0wat 052 8.670 5.555 24.178 0.00 0.00 O 0
	387	ATOM 386 H01 0wat 052 8.044 6.080 24.583 0.00 0.00 H 0
	388	ATOM 387 H02 0wat 052 8.714 5.518 25.088 0.00 0.00 H 0
	389	ATOM 388 O01 0wat 053 8.200 5.784 29.241 0.00 0.00 O 0
	390	ATOM 389 H01 0wat 053 8.619 6.221 28.560 0.00 0.00 H 0
	391	ATOM 390 H02 0wat 053 8.943 5.347 28.946 0.00 0.00 H 0
	392	ATOM 391 O01 0wat 054 8.439 6.003 33.586 0.00 0.00 O 0
	393	ATOM 392 H01 0wat 054 8.160 5.492 32.885 0.00 0.00 H 0
	394	ATOM 393 H02 0wat 054 9.096 5.857 32.973 0.00 0.00 H 0
	395	ATOM 394 O01 0wat 055 8.631 5.771 38.057 0.00 0.00 O 0
	396	ATOM 395 H01 0wat 055 8.649 6.148 37.227 0.00 0.00 H 0
	397	ATOM 396 H02 0wat 055 8.481 5.167 37.392 0.00 0.00 H 0
	398	ATOM 397 O01 0wat 056 8.974 5.478 41.946 0.00 0.00 O 0
	399	ATOM 398 H01 0wat 056 8.150 5.433 42.333 0.00 0.00 H 0
	400	ATOM 399 H02 0wat 056 8.371 6.042 41.560 0.00 0.00 H 0
	401	ATOM 400 O01 0wat 057 8.773 6.156 46.246 0.00 0.00 O 0
	402	ATOM 401 H01 0wat 057 8.824 5.250 46.333 0.00 0.00 H 0
	403	ATOM 402 H02 0wat 057 7.964 5.747 46.158 0.00 0.00 H 0
	404	ATOM 403 O01 0wat 058 7.970 5.762 50.811 0.00 0.00 O 0
	405	ATOM 404 H01 0wat 058 8.729 6.086 51.198 0.00 0.00 H 0
	406	ATOM 405 H02 0wat 058 8.729 5.438 50.425 0.00 0.00 H 0
	407	CONECT 1 7 21 123 2
	408	CONECT 2 1 8 3 124
	409	CONECT 3 2 4 9 125
	410	CONECT 4 3 5 10 126
	411	CONECT 5 4 6 127 7
	412	CONECT 6 5 11 128 129
	413	CONECT 7 1 5
	414	CONECT 8 2 130
	415	CONECT 9 3 131
	416	CONECT 10 4 132
	417	CONECT 11 6 133
	418	CONECT 12 32 18 134 13
	419	CONECT 13 12 14 19 135
	420	CONECT 14 13 15 20 136
	421	CONECT 15 14 16 21 137
	422	CONECT 16 15 17 18 138
	423	CONECT 17 16 22 139 140
	424	CONECT 18 12 16
	425	CONECT 19 13 141
	426	CONECT 20 14 142
	427	CONECT 21 1 15
	428	CONECT 22 17 143
	429	CONECT 23 24 44 144 29
	430	CONECT 24 23 25 145 30
	431	CONECT 25 24 146 26 31
	432	CONECT 26 25 27 32 147
	433	CONECT 27 26 28 29 148
	434	CONECT 28 27 33 149 150
	435	CONECT 29 23 27
	436	CONECT 30 24 151
	437	CONECT 31 25 152
	438	CONECT 32 12 26
	439	CONECT 33 28 153
	440	CONECT 34 58 35 40 154
	441	CONECT 35 34 36 42 155
	442	CONECT 36 35 37 43 156
	443	CONECT 37 36 38 44 157
	444	CONECT 38 37 39 40 158
	445	CONECT 39 38 45 159 160
	446	CONECT 40 34 38
	447	CONECT 41 46 113 95 161
	448	CONECT 42 35 162
	449	CONECT 43 36 163
	450	CONECT 44 23 37
	451	CONECT 45 39 164
	452	CONECT 46 41 47 97 165
	453	CONECT 47 46 48 98 166
	454	CONECT 48 47 93 99 167
	455	CONECT 49 50 69 168 55
	456	CONECT 50 49 169 51 56
	457	CONECT 51 50 52 57 170
	458	CONECT 52 51 53 58 171
	459	CONECT 53 52 54 55 172
	460	CONECT 54 53 59 173 174
	461	CONECT 55 49 53
	462	CONECT 56 50 175
	463	CONECT 57 51 176
	464	CONECT 58 34 52
	465	CONECT 59 54 177
	466	CONECT 60 61 66 80 178
	467	CONECT 61 60 62 67 179
	468	CONECT 62 61 63 68 180
	469	CONECT 63 62 64 69 181
	470	CONECT 64 63 65 66 182
	471	CONECT 65 64 70 183 184
	472	CONECT 66 60 64
	473	CONECT 67 61 185
	474	CONECT 68 62 186
	475	CONECT 69 49 63
	476	CONECT 70 65 187
	477	CONECT 71 72 77 91 188
	478	CONECT 72 71 73 78 189
	479	CONECT 73 72 74 79 190
	480	CONECT 74 73 75 80 191
	481	CONECT 75 74 76 77 192
	482	CONECT 76 75 81 193 194
	483	CONECT 77 71 75
	484	CONECT 78 72 195
	485	CONECT 79 73 196
	486	CONECT 80 60 74
	487	CONECT 81 76 197
	488	CONECT 82 83 88 99 198
	489	CONECT 83 82 84 89 199
	490	CONECT 84 83 85 90 200
	491	CONECT 85 84 86 91 201
	492	CONECT 86 85 87 88 202
	493	CONECT 87 86 92 203 204
	494	CONECT 88 82 86
	495	CONECT 89 83 205
	496	CONECT 90 84 206
	497	CONECT 91 71 85
	498	CONECT 92 87 207
	499	CONECT 93 48 94 95 208
	500	CONECT 94 93 209 210 100
	501	CONECT 95 41 93
	502	CONECT 96 211 101 117 118
	503	CONECT 97 46 212
	504	CONECT 98 47 213
	505	CONECT 99 48 82
	506	CONECT 100 94 214
	507	CONECT 101 96 102 119 215
	508	CONECT 102 101 103 120 216
	509	CONECT 103 102 115 121 217
	510	CONECT 104 105 110 121 218
	511	CONECT 105 104 106 111 219
	512	CONECT 106 105 107 112 220
	513	CONECT 107 106 108 113 221
	514	CONECT 108 107 109 110 222
	515	CONECT 109 108 114 223 224
	516	CONECT 110 104 108
	517	CONECT 111 105 225
	518	CONECT 112 106 226
	519	CONECT 113 41 107
	520	CONECT 114 109 227
	521	CONECT 115 103 116 117 228
	522	CONECT 116 115 122 229 230
	523	CONECT 117 96 115
	524	CONECT 118 96 231
	525	CONECT 119 101 232
	526	CONECT 120 102 233
	527	CONECT 121 103 104
	528	CONECT 122 116 234
	529	CONECT 123 1
	530	CONECT 124 2
	531	CONECT 125 3
	532	CONECT 126 4
	533	CONECT 127 5
	534	CONECT 128 6
	535	CONECT 129 6
	536	CONECT 130 8
	537	CONECT 131 9
	538	CONECT 132 10
	539	CONECT 133 11
	540	CONECT 134 12
	541	CONECT 135 13
	542	CONECT 136 14
	543	CONECT 137 15
	544	CONECT 138 16
	545	CONECT 139 17
	546	CONECT 140 17
	547	CONECT 141 19
	548	CONECT 142 20
	549	CONECT 143 22
	550	CONECT 144 23
	551	CONECT 145 24
	552	CONECT 146 25
	553	CONECT 147 26
	554	CONECT 148 27
	555	CONECT 149 28
	556	CONECT 150 28
	557	CONECT 151 30
	558	CONECT 152 31
	559	CONECT 153 33
	560	CONECT 154 34
	561	CONECT 155 35
	562	CONECT 156 36
	563	CONECT 157 37
	564	CONECT 158 38
	565	CONECT 159 39
	566	CONECT 160 39
	567	CONECT 161 41
	568	CONECT 162 42
	569	CONECT 163 43
	570	CONECT 164 45
	571	CONECT 165 46
	572	CONECT 166 47
	573	CONECT 167 48
	574	CONECT 168 49
	575	CONECT 169 50
	576	CONECT 170 51
	577	CONECT 171 52
	578	CONECT 172 53
	579	CONECT 173 54
	580	CONECT 174 54
	581	CONECT 175 56
	582	CONECT 176 57
	583	CONECT 177 59
	584	CONECT 178 60
	585	CONECT 179 61
	586	CONECT 180 62
	587	CONECT 181 63
	588	CONECT 182 64
	589	CONECT 183 65
	590	CONECT 184 65
	591	CONECT 185 67
	592	CONECT 186 68
	593	CONECT 187 70
	594	CONECT 188 71
	595	CONECT 189 72
	596	CONECT 190 73
	597	CONECT 191 74
	598	CONECT 192 75
	599	CONECT 193 76
	600	CONECT 194 76
	601	CONECT 195 78
	602	CONECT 196 79
	603	CONECT 197 81
	604	CONECT 198 82
	605	CONECT 199 83
	606	CONECT 200 84
	607	CONECT 201 85
	608	CONECT 202 86
	609	CONECT 203 87
	610	CONECT 204 87
	611	CONECT 205 89
	612	CONECT 206 90
	613	CONECT 207 92
	614	CONECT 208 93
	615	CONECT 209 94
	616	CONECT 210 94
	617	CONECT 211 96
	618	CONECT 212 97
	619	CONECT 213 98
	620	CONECT 214 100
	621	CONECT 215 101
	622	CONECT 216 102
	623	CONECT 217 103
	624	CONECT 218 104
	625	CONECT 219 105
	626	CONECT 220 106
	627	CONECT 221 107
	628	CONECT 222 108
	629	CONECT 223 109
	630	CONECT 224 109
	631	CONECT 225 111
	632	CONECT 226 112
	633	CONECT 227 114
	634	CONECT 228 115
	635	CONECT 229 116
	636	CONECT 230 116
	637	CONECT 231 118
	638	CONECT 232 119
	639	CONECT 233 120
	640	CONECT 234 122
	641	CONECT 235 236 237
	642	CONECT 236 235
	643	CONECT 237 235
	644	CONECT 238 239 240
	645	CONECT 239 238
	646	CONECT 240 238
	647	CONECT 241 242 243
	648	CONECT 242 241
	649	CONECT 243 241
	650	CONECT 244 245 246
	651	CONECT 245 244
	652	CONECT 246 244
	653	CONECT 247 248 249
	654	CONECT 248 247
	655	CONECT 249 247
	656	CONECT 250 251 252
	657	CONECT 251 250
	658	CONECT 252 250
	659	CONECT 253 254 255
	660	CONECT 254 253
	661	CONECT 255 253
	662	CONECT 256 257 258
	663	CONECT 257 256
	664	CONECT 258 256
	665	CONECT 259 260 261
	666	CONECT 260 259
	667	CONECT 261 259
	668	CONECT 262 263 264
	669	CONECT 263 262
	670	CONECT 264 262
	671	CONECT 265 266 267
	672	CONECT 266 265
	673	CONECT 267 265
	674	CONECT 268 269 270
	675	CONECT 269 268
	676	CONECT 270 268
	677	CONECT 271 272 273
	678	CONECT 272 271
	679	CONECT 273 271
	680	CONECT 274 275 276
	681	CONECT 275 274
	682	CONECT 276 274
	683	CONECT 277 278 279
	684	CONECT 278 277
	685	CONECT 279 277
	686	CONECT 280 281 282
	687	CONECT 281 280
	688	CONECT 282 280
	689	CONECT 283 284 285
	690	CONECT 284 283
	691	CONECT 285 283
	692	CONECT 286 287 288
	693	CONECT 287 286
	694	CONECT 288 286
	695	CONECT 289 290 291
	696	CONECT 290 289
	697	CONECT 291 289
	698	CONECT 292 293 294
	699	CONECT 293 292
	700	CONECT 294 292
	701	CONECT 295 296 297
	702	CONECT 296 295
	703	CONECT 297 295
	704	CONECT 298 299 300
	705	CONECT 299 298
	706	CONECT 300 298
	707	CONECT 301 302 303
	708	CONECT 302 301
	709	CONECT 303 301
	710	CONECT 304 305 306
	711	CONECT 305 304
	712	CONECT 306 304
	713	CONECT 307 308 309
	714	CONECT 308 307
	715	CONECT 309 307
	716	CONECT 310 311 312
	717	CONECT 311 310
	718	CONECT 312 310
	719	CONECT 313 314 315
	720	CONECT 314 313
	721	CONECT 315 313
	722	CONECT 316 317 318
	723	CONECT 317 316
	724	CONECT 318 316
	725	CONECT 319 320 321
	726	CONECT 320 319
	727	CONECT 321 319
	728	CONECT 322 323 324
	729	CONECT 323 322
	730	CONECT 324 322
	731	CONECT 325 326 327
	732	CONECT 326 325
	733	CONECT 327 325
	734	CONECT 328 329 330
	735	CONECT 329 328
	736	CONECT 330 328
	737	CONECT 331 332 333
	738	CONECT 332 331
	739	CONECT 333 331
	740	CONECT 334 335 336
	741	CONECT 335 334
	742	CONECT 336 334
	743	CONECT 337 338 339
	744	CONECT 338 337
	745	CONECT 339 337
	746	CONECT 340 341 342
	747	CONECT 341 340
	748	CONECT 342 340
	749	CONECT 343 344 345
	750	CONECT 344 343
	751	CONECT 345 343
	752	CONECT 346 347 348
	753	CONECT 347 346
	754	CONECT 348 346
	755	CONECT 349 350 351
	756	CONECT 350 349
	757	CONECT 351 349
	758	CONECT 352 353 354
	759	CONECT 353 352
	760	CONECT 354 352
	761	CONECT 355 356 357
	762	CONECT 356 355
	763	CONECT 357 355
	764	CONECT 358 359 360
	765	CONECT 359 358
	766	CONECT 360 358
	767	CONECT 361 362 363
	768	CONECT 362 361
	769	CONECT 363 361
	770	CONECT 364 365 366
	771	CONECT 365 364
	772	CONECT 366 364
	773	CONECT 367 368 369
	774	CONECT 368 367
	775	CONECT 369 367
	776	CONECT 370 371 372
	777	CONECT 371 370
	778	CONECT 372 370
	779	CONECT 373 374 375
	780	CONECT 374 373
	781	CONECT 375 373
	782	CONECT 376 377 378
	783	CONECT 377 376
	784	CONECT 378 376
	785	CONECT 379 380 381
	786	CONECT 380 379
	787	CONECT 381 379
	788	CONECT 382 383 384
	789	CONECT 383 382
	790	CONECT 384 382
	791	CONECT 385 386 387
	792	CONECT 386 385
	793	CONECT 387 385
	794	CONECT 388 389 390
	795	CONECT 389 388
	796	CONECT 390 388
	797	CONECT 391 392 393
	798	CONECT 392 391
	799	CONECT 393 391
	800	CONECT 394 395 396
	801	CONECT 395 394
	802	CONECT 396 394
	803	CONECT 397 398 399
	804	CONECT 398 397
	805	CONECT 399 397
	806	CONECT 400 401 402
	807	CONECT 401 400
	808	CONECT 402 400
	809	CONECT 403 404 405
	810	CONECT 404 403
	811	CONECT 405 403
	812	END

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source: tests/regression/Filling/RegularGrid/post/amylose_filled_water.pdb

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