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amylose_straightened_more.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: 37.1 KB

Line
1	REMARK created by molecuilder on Sat Oct 11 14:56:22 2014, time step 0
2	HETATM 1 C 0non 01 3.340 2.372 3.887 0.00 0.00 C 0
3	HETATM 2 C 0non 01 2.748 1.628 2.714 0.00 0.00 C 0
4	HETATM 3 C 0non 01 3.827 1.188 1.752 0.00 0.00 C 0
5	HETATM 4 C 0non 01 4.615 2.412 1.328 0.00 0.00 C 0
6	HETATM 5 C 0non 01 5.191 3.098 2.558 0.00 0.00 C 0
7	HETATM 6 C 0non 01 5.931 4.380 2.215 0.00 0.00 C 0
8	HETATM 7 O 0non 01 4.160 3.456 3.470 0.00 0.00 O 0
9	HETATM 8 O 0non 01 2.025 0.486 3.181 0.00 0.00 O 0
10	HETATM 9 O 0non 01 3.218 0.589 0.610 0.00 0.00 O 0
11	HETATM 10 O 0non 01 5.655 1.979 0.450 0.00 0.00 O 0
12	HETATM 11 O 0non 01 6.370 4.979 3.436 0.00 0.00 O 0
13	HETATM 12 C 0non 01 3.376 3.712 8.170 0.00 0.00 C 0
14	HETATM 13 C 0non 01 2.216 3.145 7.378 0.00 0.00 C 0
15	HETATM 14 C 0non 01 2.640 2.014 6.468 0.00 0.00 C 0
16	HETATM 15 C 0non 01 3.770 2.534 5.595 0.00 0.00 C 0
17	HETATM 16 C 0non 01 4.918 2.892 6.534 0.00 0.00 C 0
18	HETATM 17 C 0non 01 6.161 3.361 5.791 0.00 0.00 C 0
19	HETATM 18 O 0non 01 4.526 3.970 7.375 0.00 0.00 O 0
20	HETATM 19 O 0non 01 1.200 2.661 8.254 0.00 0.00 O 0
21	HETATM 20 O 0non 01 1.514 1.606 5.692 0.00 0.00 O 0
22	HETATM 21 O 0non 01 4.162 1.524 4.682 0.00 0.00 O 0
23	HETATM 22 O 0non 01 7.115 3.804 6.757 0.00 0.00 O 0
24	HETATM 23 C 0non 01 3.133 3.627 13.319 0.00 0.00 C 0
25	HETATM 24 C 0non 01 2.272 2.615 12.594 0.00 0.00 C 0
26	HETATM 25 C 0non 01 2.902 2.070 11.330 0.00 0.00 C 0
27	HETATM 26 C 0non 01 3.319 3.276 10.504 0.00 0.00 C 0
28	HETATM 27 C 0non 01 4.385 4.003 11.315 0.00 0.00 C 0
29	HETATM 28 C 0non 01 5.056 5.157 10.587 0.00 0.00 C 0
30	HETATM 29 O 0non 01 3.781 4.563 12.470 0.00 0.00 O 0
31	HETATM 30 O 0non 01 1.917 1.538 13.462 0.00 0.00 O 0
32	HETATM 31 O 0non 01 1.917 1.307 10.631 0.00 0.00 O 0
33	HETATM 32 O 0non 01 3.785 2.850 9.229 0.00 0.00 O 0
34	HETATM 33 O 0non 01 5.943 5.803 11.502 0.00 0.00 O 0
35	HETATM 34 C 0non 01 4.729 4.218 18.142 0.00 0.00 C 0
36	HETATM 35 C 0non 01 3.336 4.067 17.556 0.00 0.00 C 0
37	HETATM 36 C 0non 01 3.303 3.108 16.391 0.00 0.00 C 0
38	HETATM 37 C 0non 01 4.276 3.685 15.376 0.00 0.00 C 0
39	HETATM 38 C 0non 01 5.651 3.510 16.018 0.00 0.00 C 0
40	HETATM 39 C 0non 01 6.777 3.904 15.074 0.00 0.00 C 0
41	HETATM 40 O 0non 01 5.760 4.354 17.162 0.00 0.00 O 0
42	HETATM 41 C 0non 01 1.599 3.370 42.072 0.00 0.00 C 0
43	HETATM 42 O 0non 01 2.369 3.606 18.498 0.00 0.00 O 0
44	HETATM 43 O 0non 01 1.958 3.031 15.924 0.00 0.00 O 0
45	HETATM 44 O 0non 01 4.145 3.024 14.126 0.00 0.00 O 0
46	HETATM 45 O 0non 01 8.010 3.817 15.791 0.00 0.00 O 0
47	HETATM 46 C 0non 01 0.996 2.322 41.168 0.00 0.00 C 0
48	HETATM 47 C 0non 01 1.856 2.015 39.960 0.00 0.00 C 0
49	HETATM 48 C 0non 01 2.185 3.326 39.262 0.00 0.00 C 0
50	HETATM 49 C 0non 01 3.859 3.362 23.039 0.00 0.00 C 0
51	HETATM 50 C 0non 01 3.218 2.379 22.074 0.00 0.00 C 0
52	HETATM 51 C 0non 01 4.070 2.005 20.879 0.00 0.00 C 0
53	HETATM 52 C 0non 01 4.576 3.326 20.325 0.00 0.00 C 0
54	HETATM 53 C 0non 01 5.538 3.856 21.381 0.00 0.00 C 0
55	HETATM 54 C 0non 01 6.394 5.031 20.939 0.00 0.00 C 0
56	HETATM 55 O 0non 01 4.757 4.318 22.477 0.00 0.00 O 0
57	HETATM 56 O 0non 01 2.787 1.192 22.740 0.00 0.00 O 0
58	HETATM 57 O 0non 01 3.255 1.320 19.925 0.00 0.00 O 0
59	HETATM 58 O 0non 01 5.111 3.158 19.017 0.00 0.00 O 0
60	HETATM 59 O 0non 01 7.202 5.432 22.048 0.00 0.00 O 0
61	HETATM 60 C 0non 01 3.895 3.622 28.166 0.00 0.00 C 0
62	HETATM 61 C 0non 01 2.724 3.407 27.234 0.00 0.00 C 0
63	HETATM 62 C 0non 01 3.104 2.605 26.012 0.00 0.00 C 0
64	HETATM 63 C 0non 01 4.268 3.332 25.357 0.00 0.00 C 0
65	HETATM 64 C 0non 01 5.424 3.261 26.349 0.00 0.00 C 0
66	HETATM 65 C 0non 01 6.706 3.856 25.788 0.00 0.00 C 0
67	HETATM 66 O 0non 01 5.093 4.024 27.504 0.00 0.00 O 0
68	HETATM 67 O 0non 01 1.660 2.724 27.896 0.00 0.00 O 0
69	HETATM 68 O 0non 01 1.962 2.522 25.163 0.00 0.00 O 0
70	HETATM 69 O 0non 01 4.576 2.738 24.103 0.00 0.00 O 0
71	HETATM 70 O 0non 01 7.687 3.857 26.827 0.00 0.00 O 0
72	HETATM 71 C 0non 01 3.518 3.067 32.993 0.00 0.00 C 0
73	HETATM 72 C 0non 01 2.670 2.071 32.244 0.00 0.00 C 0
74	HETATM 73 C 0non 01 3.303 1.632 30.942 0.00 0.00 C 0
75	HETATM 74 C 0non 01 3.653 2.876 30.139 0.00 0.00 C 0
76	HETATM 75 C 0non 01 4.616 3.717 30.971 0.00 0.00 C 0
77	HETATM 76 C 0non 01 5.096 4.992 30.295 0.00 0.00 C 0
78	HETATM 77 O 0non 01 3.976 4.132 32.172 0.00 0.00 O 0
79	HETATM 78 O 0non 01 2.416 0.937 33.076 0.00 0.00 O 0
80	HETATM 79 O 0non 01 2.351 0.846 30.222 0.00 0.00 O 0
81	HETATM 80 O 0non 01 4.224 2.453 28.907 0.00 0.00 O 0
82	HETATM 81 O 0non 01 5.895 5.723 31.228 0.00 0.00 O 0
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
87	HETATM 86 C 0non 01 4.764 3.460 35.806 0.00 0.00 C 0
88	HETATM 87 C 0non 01 6.106 4.117 35.527 0.00 0.00 C 0
89	HETATM 88 O 0non 01 4.029 4.365 36.615 0.00 0.00 O 0
90	HETATM 89 O 0non 01 0.886 2.443 36.479 0.00 0.00 O 0
91	HETATM 90 O 0non 01 1.957 1.957 33.889 0.00 0.00 O 0
92	HETATM 91 O 0non 01 4.679 2.473 33.564 0.00 0.00 O 0
93	HETATM 92 O 0non 01 6.729 4.403 36.781 0.00 0.00 O 0
94	HETATM 93 C 0non 01 2.909 4.220 40.266 0.00 0.00 C 0
95	HETATM 94 C 0non 01 3.362 5.563 39.719 0.00 0.00 C 0
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
115	HETATM 114 O 0non 01 6.213 4.938 44.251 0.00 0.00 O 0
116	HETATM 115 C 0non 01 6.708 2.251 48.175 0.00 0.00 C 0
117	HETATM 116 C 0non 01 7.423 2.908 47.001 0.00 0.00 C 0
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
123	HETATM 122 O 0non 01 8.794 2.509 47.032 0.00 0.00 O 0
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

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