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amylose_straightened_more.pdb@ 92d0e6

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Last change on this file since 92d0e6 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: 37.1 KB

Rev	Line
[b9d387]	1	REMARK created by molecuilder on Sat Oct 11 14:56:22 2014, time step 0
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	50	HETATM 49 C 0non 01 3.859 3.362 23.039 0.00 0.00 C 0
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	61	HETATM 60 C 0non 01 3.895 3.622 28.166 0.00 0.00 C 0
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	78	HETATM 77 O 0non 01 3.976 4.132 32.172 0.00 0.00 O 0
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	83	HETATM 82 C 0non 01 2.748 3.895 37.021 0.00 0.00 C 0
	84	HETATM 83 C 0non 01 1.938 3.233 35.920 0.00 0.00 C 0
	85	HETATM 84 C 0non 01 2.760 2.358 34.999 0.00 0.00 C 0
	86	HETATM 85 C 0non 01 3.949 3.187 34.548 0.00 0.00 C 0
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	96	HETATM 95 O 0non 01 2.045 4.513 41.358 0.00 0.00 O 0
	97	HETATM 96 C 0non 01 6.942 2.049 50.550 0.00 0.00 C 0
	98	HETATM 97 O 0non 01 0.748 1.127 41.908 0.00 0.00 O 0
	99	HETATM 98 O 0non 01 1.111 1.182 39.068 0.00 0.00 O 0
	100	HETATM 99 O 0non 01 2.982 3.023 38.123 0.00 0.00 O 0
	101	HETATM 100 O 0non 01 3.923 6.322 40.793 0.00 0.00 O 0
	102	HETATM 101 C 0non 01 5.494 2.415 50.750 0.00 0.00 C 0
	103	HETATM 102 C 0non 01 4.663 2.065 49.535 0.00 0.00 C 0
	104	HETATM 103 C 0non 01 5.282 2.766 48.336 0.00 0.00 C 0
	105	HETATM 104 C 0non 01 3.558 3.495 46.872 0.00 0.00 C 0
	106	HETATM 105 C 0non 01 2.217 2.935 46.455 0.00 0.00 C 0
	107	HETATM 106 C 0non 01 2.239 2.327 45.071 0.00 0.00 C 0
	108	HETATM 107 C 0non 01 2.785 3.387 44.124 0.00 0.00 C 0
	109	HETATM 108 C 0non 01 4.211 3.682 44.578 0.00 0.00 C 0
	110	HETATM 109 C 0non 01 4.943 4.651 43.663 0.00 0.00 C 0
	111	HETATM 110 O 0non 01 4.173 4.291 45.866 0.00 0.00 O 0
	112	HETATM 111 O 0non 01 1.774 1.959 47.400 0.00 0.00 O 0
	113	HETATM 112 O 0non 01 0.914 1.949 44.700 0.00 0.00 O 0
	114	HETATM 113 O 0non 01 2.731 2.891 42.795 0.00 0.00 O 0
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	116	HETATM 115 C 0non 01 6.708 2.251 48.175 0.00 0.00 C 0
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	118	HETATM 117 O 0non 01 7.484 2.544 49.335 0.00 0.00 O 0
	119	HETATM 118 O 0non 01 7.159 0.642 50.442 0.00 0.00 O 0
	120	HETATM 119 O 0non 01 4.954 1.748 51.891 0.00 0.00 O 0
	121	HETATM 120 O 0non 01 3.321 2.501 49.751 0.00 0.00 O 0
	122	HETATM 121 O 0non 01 4.506 2.478 47.182 0.00 0.00 O 0
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	124	HETATM 123 H 0non 01 2.505 2.804 4.481 0.00 0.00 H 0
	125	HETATM 124 H 0non 01 2.017 2.283 2.183 0.00 0.00 H 0
	126	HETATM 125 H 0non 01 4.497 0.428 2.216 0.00 0.00 H 0
	127	HETATM 126 H 0non 01 3.970 3.118 0.756 0.00 0.00 H 0
	128	HETATM 127 H 0non 01 5.905 2.410 3.068 0.00 0.00 H 0
	129	HETATM 128 H 0non 01 6.827 4.191 1.584 0.00 0.00 H 0
	130	HETATM 129 H 0non 01 5.263 5.105 1.700 0.00 0.00 H 0
	131	HETATM 130 H 0non 01 1.775 0.001 2.412 0.00 0.00 H 0
	132	HETATM 131 H 0non 01 3.920 0.371 0.021 0.00 0.00 H 0
	133	HETATM 132 H 0non 01 5.996 2.732 0.001 0.00 0.00 H 0
	134	HETATM 133 H 0non 01 5.617 4.997 4.006 0.00 0.00 H 0
	135	HETATM 134 H 0non 01 3.086 4.712 8.567 0.00 0.00 H 0
	136	HETATM 135 H 0non 01 1.754 3.955 6.764 0.00 0.00 H 0
	137	HETATM 136 H 0non 01 2.964 1.125 7.057 0.00 0.00 H 0
	138	HETATM 137 H 0non 01 3.486 3.458 5.040 0.00 0.00 H 0
	139	HETATM 138 H 0non 01 5.196 2.022 7.174 0.00 0.00 H 0
	140	HETATM 139 H 0non 01 6.632 2.546 5.201 0.00 0.00 H 0
	141	HETATM 140 H 0non 01 5.929 4.217 5.118 0.00 0.00 H 0
	142	HETATM 141 H 0non 01 0.507 2.336 7.704 0.00 0.00 H 0
	143	HETATM 142 H 0non 01 1.743 0.809 5.243 0.00 0.00 H 0
	144	HETATM 143 H 0non 01 6.653 4.384 7.341 0.00 0.00 H 0
	145	HETATM 144 H 0non 01 2.443 4.239 13.943 0.00 0.00 H 0
	146	HETATM 145 H 0non 01 1.308 3.111 12.317 0.00 0.00 H 0
	147	HETATM 146 H 0non 01 3.765 1.402 11.548 0.00 0.00 H 0
	148	HETATM 147 H 0non 01 2.417 3.918 10.380 0.00 0.00 H 0
	149	HETATM 148 H 0non 01 5.186 3.294 11.637 0.00 0.00 H 0
	150	HETATM 149 H 0non 01 5.663 4.814 9.721 0.00 0.00 H 0
	151	HETATM 150 H 0non 01 4.309 5.910 10.251 0.00 0.00 H 0
	152	HETATM 151 H 0non 01 1.446 0.917 12.930 0.00 0.00 H 0
	153	HETATM 152 H 0non 01 2.089 1.395 9.709 0.00 0.00 H 0
	154	HETATM 153 H 0non 01 5.445 5.952 12.291 0.00 0.00 H 0
	155	HETATM 154 H 0non 01 4.775 5.177 18.710 0.00 0.00 H 0
	156	HETATM 155 H 0non 01 2.975 5.068 17.215 0.00 0.00 H 0
	157	HETATM 156 H 0non 01 3.584 2.075 16.699 0.00 0.00 H 0
	158	HETATM 157 H 0non 01 4.140 4.780 15.214 0.00 0.00 H 0
	159	HETATM 158 H 0non 01 5.817 2.454 16.341 0.00 0.00 H 0
	160	HETATM 159 H 0non 01 6.847 3.225 14.195 0.00 0.00 H 0
	161	HETATM 160 H 0non 01 6.658 4.952 14.718 0.00 0.00 H 0
	162	HETATM 161 H 0non 01 0.793 3.703 42.765 0.00 0.00 H 0
	163	HETATM 162 H 0non 01 1.574 3.462 18.011 0.00 0.00 H 0
	164	HETATM 163 H 0non 01 1.927 2.373 15.249 0.00 0.00 H 0
	165	HETATM 164 H 0non 01 7.876 4.285 16.600 0.00 0.00 H 0
	166	HETATM 165 H 0non 01 0.001 2.689 40.815 0.00 0.00 H 0
	167	HETATM 166 H 0non 01 2.784 1.471 40.247 0.00 0.00 H 0
	168	HETATM 167 H 0non 01 1.218 3.785 38.951 0.00 0.00 H 0
	169	HETATM 168 H 0non 01 3.014 3.965 23.447 0.00 0.00 H 0
	170	HETATM 169 H 0non 01 2.282 2.849 21.677 0.00 0.00 H 0
	171	HETATM 170 H 0non 01 4.901 1.321 21.159 0.00 0.00 H 0
	172	HETATM 171 H 0non 01 3.728 4.046 20.280 0.00 0.00 H 0
	173	HETATM 172 H 0non 01 6.225 3.056 21.746 0.00 0.00 H 0
	174	HETATM 173 H 0non 01 7.075 4.761 20.102 0.00 0.00 H 0
	175	HETATM 174 H 0non 01 5.767 5.903 20.650 0.00 0.00 H 0
	176	HETATM 175 H 0non 01 2.465 0.618 22.066 0.00 0.00 H 0
	177	HETATM 176 H 0non 01 3.315 1.795 19.114 0.00 0.00 H 0
	178	HETATM 177 H 0non 01 6.620 5.508 22.787 0.00 0.00 H 0
	179	HETATM 178 H 0non 01 3.651 4.459 28.858 0.00 0.00 H 0
	180	HETATM 179 H 0non 01 2.319 4.396 26.913 0.00 0.00 H 0
	181	HETATM 180 H 0non 01 3.381 1.558 26.278 0.00 0.00 H 0
	182	HETATM 181 H 0non 01 4.060 4.420 25.214 0.00 0.00 H 0
	183	HETATM 182 H 0non 01 5.626 2.207 26.658 0.00 0.00 H 0
	184	HETATM 183 H 0non 01 7.111 3.261 24.939 0.00 0.00 H 0
	185	HETATM 184 H 0non 01 6.555 4.909 25.459 0.00 0.00 H 0
	186	HETATM 185 H 0non 01 0.984 2.603 27.252 0.00 0.00 H 0
	187	HETATM 186 H 0non 01 2.162 1.899 24.486 0.00 0.00 H 0
	188	HETATM 187 H 0non 01 7.270 4.234 27.585 0.00 0.00 H 0
	189	HETATM 188 H 0non 01 2.872 3.517 33.781 0.00 0.00 H 0
	190	HETATM 189 H 0non 01 1.677 2.535 32.027 0.00 0.00 H 0
	191	HETATM 190 H 0non 01 4.207 1.006 31.119 0.00 0.00 H 0
	192	HETATM 191 H 0non 01 2.710 3.441 29.957 0.00 0.00 H 0
	193	HETATM 192 H 0non 01 5.517 3.112 31.222 0.00 0.00 H 0
	194	HETATM 193 H 0non 01 5.732 4.786 29.406 0.00 0.00 H 0
	195	HETATM 194 H 0non 01 4.238 5.643 30.010 0.00 0.00 H 0
	196	HETATM 195 H 0non 01 1.896 0.344 32.562 0.00 0.00 H 0
	197	HETATM 196 H 0non 01 2.527 0.967 29.303 0.00 0.00 H 0
	198	HETATM 197 H 0non 01 5.392 5.766 32.025 0.00 0.00 H 0
	199	HETATM 198 H 0non 01 2.204 4.806 37.358 0.00 0.00 H 0
	200	HETATM 199 H 0non 01 1.448 4.028 35.308 0.00 0.00 H 0
	201	HETATM 200 H 0non 01 3.088 1.425 35.510 0.00 0.00 H 0
	202	HETATM 201 H 0non 01 3.640 4.179 34.141 0.00 0.00 H 0
	203	HETATM 202 H 0non 01 4.950 2.524 36.381 0.00 0.00 H 0
	204	HETATM 203 H 0non 01 6.792 3.451 34.959 0.00 0.00 H 0
	205	HETATM 204 H 0non 01 5.977 5.077 34.979 0.00 0.00 H 0
	206	HETATM 205 H 0non 01 0.399 2.092 35.752 0.00 0.00 H 0
	207	HETATM 206 H 0non 01 2.469 1.361 33.363 0.00 0.00 H 0
	208	HETATM 207 H 0non 01 6.089 4.867 37.295 0.00 0.00 H 0
	209	HETATM 208 H 0non 01 3.817 3.694 40.643 0.00 0.00 H 0
	210	HETATM 209 H 0non 01 4.155 5.460 38.947 0.00 0.00 H 0
	211	HETATM 210 H 0non 01 2.505 6.145 39.308 0.00 0.00 H 0
	212	HETATM 211 H 0non 01 7.578 2.425 51.386 0.00 0.00 H 0
	213	HETATM 212 H 0non 01 0.403 0.500 41.293 0.00 0.00 H 0
	214	HETATM 213 H 0non 01 1.465 1.307 38.203 0.00 0.00 H 0
	215	HETATM 214 H 0non 01 3.303 6.268 41.502 0.00 0.00 H 0
	216	HETATM 215 H 0non 01 5.416 3.510 50.950 0.00 0.00 H 0
	217	HETATM 216 H 0non 01 4.622 0.962 49.379 0.00 0.00 H 0
	218	HETATM 217 H 0non 01 5.354 3.867 48.496 0.00 0.00 H 0
	219	HETATM 218 H 0non 01 3.382 4.157 47.751 0.00 0.00 H 0
	220	HETATM 219 H 0non 01 1.458 3.755 46.470 0.00 0.00 H 0
	221	HETATM 220 H 0non 01 2.861 1.405 45.045 0.00 0.00 H 0
	222	HETATM 221 H 0non 01 2.222 4.346 44.200 0.00 0.00 H 0
	223	HETATM 222 H 0non 01 4.808 2.743 44.629 0.00 0.00 H 0
	224	HETATM 223 H 0non 01 5.129 4.219 42.655 0.00 0.00 H 0
	225	HETATM 224 H 0non 01 4.385 5.608 43.559 0.00 0.00 H 0
	226	HETATM 225 H 0non 01 0.991 1.579 47.039 0.00 0.00 H 0
	227	HETATM 226 H 0non 01 0.963 1.504 43.868 0.00 0.00 H 0
	228	HETATM 227 H 0non 01 6.038 5.168 45.151 0.00 0.00 H 0
	229	HETATM 228 H 0non 01 6.706 1.149 48.008 0.00 0.00 H 0
	230	HETATM 229 H 0non 01 6.999 2.593 46.021 0.00 0.00 H 0
	231	HETATM 230 H 0non 01 7.392 4.018 47.074 0.00 0.00 H 0
	232	HETATM 231 H 0non 01 8.001 0.547 50.029 0.00 0.00 H 0
	233	HETATM 232 H 0non 01 4.028 1.927 51.878 0.00 0.00 H 0
	234	HETATM 233 H 0non 01 2.787 2.116 49.076 0.00 0.00 H 0
	235	HETATM 234 H 0non 01 9.105 2.734 47.893 0.00 0.00 H 0
	236	CONECT 1 7 21 123 2
	237	CONECT 2 1 8 3 124
	238	CONECT 3 2 4 9 125
	239	CONECT 4 3 5 10 126
	240	CONECT 5 4 6 127 7
	241	CONECT 6 5 11 128 129
	242	CONECT 7 1 5
	243	CONECT 8 2 130
	244	CONECT 9 3 131
	245	CONECT 10 4 132
	246	CONECT 11 6 133
	247	CONECT 12 32 18 134 13
	248	CONECT 13 12 14 19 135
	249	CONECT 14 13 15 20 136
	250	CONECT 15 14 16 21 137
	251	CONECT 16 15 17 18 138
	252	CONECT 17 16 22 139 140
	253	CONECT 18 12 16
	254	CONECT 19 13 141
	255	CONECT 20 14 142
	256	CONECT 21 1 15
	257	CONECT 22 17 143
	258	CONECT 23 24 44 144 29
	259	CONECT 24 23 25 145 30
	260	CONECT 25 24 146 26 31
	261	CONECT 26 25 27 32 147
	262	CONECT 27 26 28 29 148
	263	CONECT 28 27 33 149 150
	264	CONECT 29 23 27
	265	CONECT 30 24 151
	266	CONECT 31 25 152
	267	CONECT 32 12 26
	268	CONECT 33 28 153
	269	CONECT 34 58 35 40 154
	270	CONECT 35 34 36 42 155
	271	CONECT 36 35 37 43 156
	272	CONECT 37 36 38 44 157
	273	CONECT 38 37 39 40 158
	274	CONECT 39 38 45 159 160
	275	CONECT 40 34 38
	276	CONECT 41 46 113 95 161
	277	CONECT 42 35 162
	278	CONECT 43 36 163
	279	CONECT 44 23 37
	280	CONECT 45 39 164
	281	CONECT 46 41 47 97 165
	282	CONECT 47 46 48 98 166
	283	CONECT 48 47 93 99 167
	284	CONECT 49 50 69 168 55
	285	CONECT 50 49 169 51 56
	286	CONECT 51 50 52 57 170
	287	CONECT 52 51 53 58 171
	288	CONECT 53 52 54 55 172
	289	CONECT 54 53 59 173 174
	290	CONECT 55 49 53
	291	CONECT 56 50 175
	292	CONECT 57 51 176
	293	CONECT 58 34 52
	294	CONECT 59 54 177
	295	CONECT 60 61 66 80 178
	296	CONECT 61 60 62 67 179
	297	CONECT 62 61 63 68 180
	298	CONECT 63 62 64 69 181
	299	CONECT 64 63 65 66 182
	300	CONECT 65 64 70 183 184
	301	CONECT 66 60 64
	302	CONECT 67 61 185
	303	CONECT 68 62 186
	304	CONECT 69 49 63
	305	CONECT 70 65 187
	306	CONECT 71 72 77 91 188
	307	CONECT 72 71 73 78 189
	308	CONECT 73 72 74 79 190
	309	CONECT 74 73 75 80 191
	310	CONECT 75 74 76 77 192
	311	CONECT 76 75 81 193 194
	312	CONECT 77 71 75
	313	CONECT 78 72 195
	314	CONECT 79 73 196
	315	CONECT 80 60 74
	316	CONECT 81 76 197
	317	CONECT 82 83 88 99 198
	318	CONECT 83 82 84 89 199
	319	CONECT 84 83 85 90 200
	320	CONECT 85 84 86 91 201
	321	CONECT 86 85 87 88 202
	322	CONECT 87 86 92 203 204
	323	CONECT 88 82 86
	324	CONECT 89 83 205
	325	CONECT 90 84 206
	326	CONECT 91 71 85
	327	CONECT 92 87 207
	328	CONECT 93 48 94 95 208
	329	CONECT 94 93 209 210 100
	330	CONECT 95 41 93
	331	CONECT 96 211 101 117 118
	332	CONECT 97 46 212
	333	CONECT 98 47 213
	334	CONECT 99 48 82
	335	CONECT 100 94 214
	336	CONECT 101 96 102 119 215
	337	CONECT 102 101 103 120 216
	338	CONECT 103 102 115 121 217
	339	CONECT 104 105 110 121 218
	340	CONECT 105 104 106 111 219
	341	CONECT 106 105 107 112 220
	342	CONECT 107 106 108 113 221
	343	CONECT 108 107 109 110 222
	344	CONECT 109 108 114 223 224
	345	CONECT 110 104 108
	346	CONECT 111 105 225
	347	CONECT 112 106 226
	348	CONECT 113 41 107
	349	CONECT 114 109 227
	350	CONECT 115 103 116 117 228
	351	CONECT 116 115 122 229 230
	352	CONECT 117 96 115
	353	CONECT 118 96 231
	354	CONECT 119 101 232
	355	CONECT 120 102 233
	356	CONECT 121 103 104
	357	CONECT 122 116 234
	358	CONECT 123 1
	359	CONECT 124 2
	360	CONECT 125 3
	361	CONECT 126 4
	362	CONECT 127 5
	363	CONECT 128 6
	364	CONECT 129 6
	365	CONECT 130 8
	366	CONECT 131 9
	367	CONECT 132 10
	368	CONECT 133 11
	369	CONECT 134 12
	370	CONECT 135 13
	371	CONECT 136 14
	372	CONECT 137 15
	373	CONECT 138 16
	374	CONECT 139 17
	375	CONECT 140 17
	376	CONECT 141 19
	377	CONECT 142 20
	378	CONECT 143 22
	379	CONECT 144 23
	380	CONECT 145 24
	381	CONECT 146 25
	382	CONECT 147 26
	383	CONECT 148 27
	384	CONECT 149 28
	385	CONECT 150 28
	386	CONECT 151 30
	387	CONECT 152 31
	388	CONECT 153 33
	389	CONECT 154 34
	390	CONECT 155 35
	391	CONECT 156 36
	392	CONECT 157 37
	393	CONECT 158 38
	394	CONECT 159 39
	395	CONECT 160 39
	396	CONECT 161 41
	397	CONECT 162 42
	398	CONECT 163 43
	399	CONECT 164 45
	400	CONECT 165 46
	401	CONECT 166 47
	402	CONECT 167 48
	403	CONECT 168 49
	404	CONECT 169 50
	405	CONECT 170 51
	406	CONECT 171 52
	407	CONECT 172 53
	408	CONECT 173 54
	409	CONECT 174 54
	410	CONECT 175 56
	411	CONECT 176 57
	412	CONECT 177 59
	413	CONECT 178 60
	414	CONECT 179 61
	415	CONECT 180 62
	416	CONECT 181 63
	417	CONECT 182 64
	418	CONECT 183 65
	419	CONECT 184 65
	420	CONECT 185 67
	421	CONECT 186 68
	422	CONECT 187 70
	423	CONECT 188 71
	424	CONECT 189 72
	425	CONECT 190 73
	426	CONECT 191 74
	427	CONECT 192 75
	428	CONECT 193 76
	429	CONECT 194 76
	430	CONECT 195 78
	431	CONECT 196 79
	432	CONECT 197 81
	433	CONECT 198 82
	434	CONECT 199 83
	435	CONECT 200 84
	436	CONECT 201 85
	437	CONECT 202 86
	438	CONECT 203 87
	439	CONECT 204 87
	440	CONECT 205 89
	441	CONECT 206 90
	442	CONECT 207 92
	443	CONECT 208 93
	444	CONECT 209 94
	445	CONECT 210 94
	446	CONECT 211 96
	447	CONECT 212 97
	448	CONECT 213 98
	449	CONECT 214 100
	450	CONECT 215 101
	451	CONECT 216 102
	452	CONECT 217 103
	453	CONECT 218 104
	454	CONECT 219 105
	455	CONECT 220 106
	456	CONECT 221 107
	457	CONECT 222 108
	458	CONECT 223 109
	459	CONECT 224 109
	460	CONECT 225 111
	461	CONECT 226 112
	462	CONECT 227 114
	463	CONECT 228 115
	464	CONECT 229 116
	465	CONECT 230 116
	466	CONECT 231 118
	467	CONECT 232 119
	468	CONECT 233 120
	469	CONECT 234 122
	470	END

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source: tests/regression/Filling/RegularGrid/pre/amylose_straightened_more.pdb@ 92d0e6

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