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amylose_filled_water.pdb@ 1ca493a

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Candidate_v1.7.0 stable

Last change on this file since 1ca493a was b9d387, checked in by Frederik Heber <heber@…>, 10 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

Line
1	REMARK created by molecuilder on Tue Feb 16 16:03:00 2016, time step 0
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54	HETATM 53 C 0non 01 5.787 4.105 21.630 0.00 0.00 C 0
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61	HETATM 60 C 0non 01 4.144 3.871 28.415 0.00 0.00 C 0
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63	HETATM 62 C 0non 01 3.353 2.854 26.261 0.00 0.00 C 0
64	HETATM 63 C 0non 01 4.517 3.581 25.606 0.00 0.00 C 0
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83	HETATM 82 C 0non 01 2.997 4.144 37.270 0.00 0.00 C 0
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86	HETATM 85 C 0non 01 4.198 3.436 34.797 0.00 0.00 C 0
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88	HETATM 87 C 0non 01 6.355 4.366 35.776 0.00 0.00 C 0
89	HETATM 88 O 0non 01 4.278 4.614 36.864 0.00 0.00 O 0
90	HETATM 89 O 0non 01 1.135 2.692 36.728 0.00 0.00 O 0
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100	HETATM 99 O 0non 01 3.231 3.272 38.372 0.00 0.00 O 0
101	HETATM 100 O 0non 01 4.172 6.571 41.042 0.00 0.00 O 0
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104	HETATM 103 C 0non 01 5.531 3.015 48.585 0.00 0.00 C 0
105	HETATM 104 C 0non 01 3.807 3.744 47.121 0.00 0.00 C 0
106	HETATM 105 C 0non 01 2.466 3.184 46.704 0.00 0.00 C 0
107	HETATM 106 C 0non 01 2.488 2.576 45.320 0.00 0.00 C 0
108	HETATM 107 C 0non 01 3.034 3.636 44.373 0.00 0.00 C 0
109	HETATM 108 C 0non 01 4.460 3.931 44.827 0.00 0.00 C 0
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161	HETATM 160 H 0non 01 6.907 5.201 14.967 0.00 0.00 H 0
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166	HETATM 165 H 0non 01 0.250 2.938 41.064 0.00 0.00 H 0
167	HETATM 166 H 0non 01 3.033 1.720 40.496 0.00 0.00 H 0
168	HETATM 167 H 0non 01 1.467 4.034 39.200 0.00 0.00 H 0
169	HETATM 168 H 0non 01 3.263 4.214 23.696 0.00 0.00 H 0
170	HETATM 169 H 0non 01 2.531 3.098 21.926 0.00 0.00 H 0
171	HETATM 170 H 0non 01 5.150 1.570 21.408 0.00 0.00 H 0
172	HETATM 171 H 0non 01 3.977 4.295 20.529 0.00 0.00 H 0
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176	HETATM 175 H 0non 01 2.714 0.867 22.315 0.00 0.00 H 0
177	HETATM 176 H 0non 01 3.564 2.044 19.363 0.00 0.00 H 0
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
181	HETATM 180 H 0non 01 3.630 1.807 26.527 0.00 0.00 H 0
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186	HETATM 185 H 0non 01 1.233 2.852 27.501 0.00 0.00 H 0
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188	HETATM 187 H 0non 01 7.519 4.483 27.834 0.00 0.00 H 0
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
199	HETATM 198 H 0non 01 2.453 5.055 37.607 0.00 0.00 H 0
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
202	HETATM 201 H 0non 01 3.889 4.428 34.390 0.00 0.00 H 0
203	HETATM 202 H 0non 01 5.199 2.773 36.630 0.00 0.00 H 0
204	HETATM 203 H 0non 01 7.041 3.700 35.208 0.00 0.00 H 0
205	HETATM 204 H 0non 01 6.226 5.326 35.228 0.00 0.00 H 0
206	HETATM 205 H 0non 01 0.648 2.341 36.001 0.00 0.00 H 0
207	HETATM 206 H 0non 01 2.718 1.610 33.612 0.00 0.00 H 0
208	HETATM 207 H 0non 01 6.338 5.116 37.544 0.00 0.00 H 0
209	HETATM 208 H 0non 01 4.066 3.943 40.892 0.00 0.00 H 0
210	HETATM 209 H 0non 01 4.404 5.709 39.196 0.00 0.00 H 0
211	HETATM 210 H 0non 01 2.754 6.394 39.557 0.00 0.00 H 0
212	HETATM 211 H 0non 01 7.827 2.674 51.635 0.00 0.00 H 0
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
216	HETATM 215 H 0non 01 5.665 3.759 51.199 0.00 0.00 H 0
217	HETATM 216 H 0non 01 4.871 1.211 49.628 0.00 0.00 H 0
218	HETATM 217 H 0non 01 5.603 4.116 48.745 0.00 0.00 H 0
219	HETATM 218 H 0non 01 3.631 4.406 48.000 0.00 0.00 H 0
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@ 1ca493a

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