[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos43a1_Pdb2gmxTest_ProducesMatchingTopology_13.xml
| blob | ce2da58e6e5a9b6995c6116d9a4d775138eafa5c |
1 <?xml version="1.0"?>
2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
3 <ReferenceData>
4 <OutputFiles Name="Files">
5 <File Name="-o">
6 <GroFile Name="Header">
7 <String Name="Title">Protein (second fragment of regressiontests/complex/aminoacids.gro)</String>
8 <Int Name="Number of atoms">206</Int>
9 </GroFile>
10 </File>
11 <File Name="-p">
12 <String Name="Contents"><![CDATA[
13 ;
14 ;
15 ; This is a standalone topology file
16 ;
17 ; Created by:
18 ;
19 ; Command line:
20 ; Force field was read from the standard GROMACS share directory.
21 ;
23 ; Include forcefield parameters
24 #include "gromos43a1.ff/forcefield.itp"
26 [ moleculetype ]
27 ; Name nrexcl
28 Protein 3
30 [ atoms ]
31 ; nr type resnr residue atom cgnr charge mass typeB chargeB massB
32 ; residue 18 THR rtp THR q +1.0
33 1 MNH3 18 THR MN1 1 0 8.51535
34 2 MNH3 18 THR MN2 1 0 8.51535
35 3 NL 18 THR N 1 0.129 0
36 4 H 18 THR H1 1 0.248 0
37 5 H 18 THR H2 1 0.248 0
38 6 H 18 THR H3 1 0.248 0
39 7 CH1 18 THR CA 2 0.127 13.019
40 8 CH1 18 THR CB 3 0.15 13.019
41 9 OA 18 THR OG1 3 -0.548 15.9994
42 10 H 18 THR HG1 3 0.398 1.008
43 11 CH3 18 THR CG2 4 0 15.035
44 12 C 18 THR C 5 0.38 12.011
45 13 O 18 THR O 5 -0.38 15.9994 ; qtot 1
46 ; residue 19 VAL rtp VAL q 0.0
47 14 N 19 VAL N 6 -0.28 15.0147
48 15 H 19 VAL H 6 0.28 0
49 16 CH1 19 VAL CA 7 0 13.019
50 17 CH1 19 VAL CB 7 0 13.019
51 18 CH3 19 VAL CG1 7 0 15.035
52 19 CH3 19 VAL CG2 7 0 15.035
53 20 C 19 VAL C 8 0.38 12.011
54 21 O 19 VAL O 8 -0.38 15.9994 ; qtot 1
55 ; residue 20 TRP rtp TRP q 0.0
56 22 N 20 TRP N 9 -0.28 15.0147
57 23 H 20 TRP H 9 0.28 0
58 24 CH1 20 TRP CA 10 0 13.019
59 25 CH2 20 TRP CB 10 0 14.027
60 26 C 20 TRP CG 11 -0.14 12.011
61 27 C 20 TRP CD1 11 -0.1 13.019
62 28 HC 20 TRP HD1 11 0.1 0
63 29 C 20 TRP CD2 11 0 12.011
64 30 NR 20 TRP NE1 11 -0.05 15.0147
65 31 H 20 TRP HE1 11 0.19 0
66 32 C 20 TRP CE2 11 0 12.011
67 33 C 20 TRP CE3 12 -0.1 13.019
68 34 HC 20 TRP HE3 12 0.1 0
69 35 C 20 TRP CZ2 13 -0.1 13.019
70 36 HC 20 TRP HZ2 13 0.1 0
71 37 C 20 TRP CZ3 14 -0.1 13.019
72 38 HC 20 TRP HZ3 14 0.1 0
73 39 C 20 TRP CH2 15 -0.1 13.019
74 40 HC 20 TRP HH2 15 0.1 0
75 41 C 20 TRP C 16 0.38 12.011
76 42 O 20 TRP O 16 -0.38 15.9994 ; qtot 1
77 ; residue 21 TYR rtp TYR q 0.0
78 43 N 21 TYR N 17 -0.28 15.0147
79 44 H 21 TYR H 17 0.28 0
80 45 CH1 21 TYR CA 18 0 13.019
81 46 CH2 21 TYR CB 18 0 14.027
82 47 C 21 TYR CG 18 0 12.011
83 48 C 21 TYR CD1 19 -0.1 13.019
84 49 HC 21 TYR HD1 19 0.1 0
85 50 C 21 TYR CD2 20 -0.1 13.019
86 51 HC 21 TYR HD2 20 0.1 0
87 52 C 21 TYR CE1 21 -0.1 13.019
88 53 HC 21 TYR HE1 21 0.1 0
89 54 C 21 TYR CE2 22 -0.1 13.019
90 55 HC 21 TYR HE2 22 0.1 0
91 56 C 21 TYR CZ 23 0.15 12.011
92 57 OA 21 TYR OH 23 -0.548 15.9994
93 58 H 21 TYR HH 23 0.398 1.008
94 59 C 21 TYR C 24 0.38 12.011
95 60 O 21 TYR O 24 -0.38 15.9994 ; qtot 1
96 ; residue 22 LYS rtp LYSH q +1.0
97 61 N 22 LYS N 25 -0.28 15.0147
98 62 H 22 LYS H 25 0.28 0
99 63 CH1 22 LYS CA 26 0 13.019
100 64 CH2 22 LYS CB 26 0 14.027
101 65 CH2 22 LYS CG 27 0 14.027
102 66 CH2 22 LYS CD 27 0 14.027
103 67 CH2 22 LYS CE 28 0.127 14.027
104 68 MNH3 22 LYS MNZ1 28 0 8.51535
105 69 MNH3 22 LYS MNZ2 28 0 8.51535
106 70 NL 22 LYS NZ 28 0.129 0
107 71 H 22 LYS HZ1 28 0.248 0
108 72 H 22 LYS HZ2 28 0.248 0
109 73 H 22 LYS HZ3 28 0.248 0
110 74 C 22 LYS C 29 0.38 12.011
111 75 O 22 LYS O 29 -0.38 15.9994 ; qtot 2
112 ; residue 23 GLU rtp GLU q -1.0
113 76 N 23 GLU N 30 -0.28 15.0147
114 77 H 23 GLU H 30 0.28 0
115 78 CH1 23 GLU CA 31 0 13.019
116 79 CH2 23 GLU CB 31 0 14.027
117 80 CH2 23 GLU CG 31 0 14.027
118 81 C 23 GLU CD 32 0.27 12.011
119 82 OM 23 GLU OE1 32 -0.635 15.9994
120 83 OM 23 GLU OE2 32 -0.635 15.9994
121 84 C 23 GLU C 33 0.38 12.011
122 85 O 23 GLU O 33 -0.38 15.9994 ; qtot 1
123 ; residue 24 TRP rtp TRP q 0.0
124 86 N 24 TRP N 34 -0.28 15.0147
125 87 H 24 TRP H 34 0.28 0
126 88 CH1 24 TRP CA 35 0 13.019
127 89 CH2 24 TRP CB 35 0 14.027
128 90 C 24 TRP CG 36 -0.14 12.011
129 91 C 24 TRP CD1 36 -0.1 13.019
130 92 HC 24 TRP HD1 36 0.1 0
131 93 C 24 TRP CD2 36 0 12.011
132 94 NR 24 TRP NE1 36 -0.05 15.0147
133 95 H 24 TRP HE1 36 0.19 0
134 96 C 24 TRP CE2 36 0 12.011
135 97 C 24 TRP CE3 37 -0.1 13.019
136 98 HC 24 TRP HE3 37 0.1 0
137 99 C 24 TRP CZ2 38 -0.1 13.019
138 100 HC 24 TRP HZ2 38 0.1 0
139 101 C 24 TRP CZ3 39 -0.1 13.019
140 102 HC 24 TRP HZ3 39 0.1 0
141 103 C 24 TRP CH2 40 -0.1 13.019
142 104 HC 24 TRP HH2 40 0.1 0
143 105 C 24 TRP C 41 0.38 12.011
144 106 O 24 TRP O 41 -0.38 15.9994 ; qtot 1
145 ; residue 25 PRO rtp PRO q 0.0
146 107 N 25 PRO N 42 0 14.0067
147 108 CH1 25 PRO CA 43 0 13.019
148 109 CH2 25 PRO CB 43 0 14.027
149 110 CH2 25 PRO CG 44 0 14.027
150 111 CH2 25 PRO CD 44 0 14.027
151 112 C 25 PRO C 45 0.38 12.011
152 113 O 25 PRO O 45 -0.38 15.9994 ; qtot 1
153 ; residue 26 PRO rtp PRO q 0.0
154 114 N 26 PRO N 46 0 14.0067
155 115 CH1 26 PRO CA 47 0 13.019
156 116 CH2 26 PRO CB 47 0 14.027
157 117 CH2 26 PRO CG 48 0 14.027
158 118 CH2 26 PRO CD 48 0 14.027
159 119 C 26 PRO C 49 0.38 12.011
160 120 O 26 PRO O 49 -0.38 15.9994 ; qtot 1
161 ; residue 27 CYS rtp CYSH q 0.0
162 121 N 27 CYS N 50 -0.28 15.0147
163 122 H 27 CYS H 50 0.28 0
164 123 CH1 27 CYS CA 51 0 13.019
165 124 CH2 27 CYS CB 51 0 14.027
166 125 S 27 CYS SG 52 -0.064 32.06
167 126 H 27 CYS HG 52 0.064 1.008
168 127 C 27 CYS C 53 0.38 12.011
169 128 O 27 CYS O 53 -0.38 15.9994 ; qtot 1
170 ; residue 28 ARG rtp ARG q +1.0
171 129 N 28 ARG N 54 -0.28 15.0147
172 130 H 28 ARG H 54 0.28 0
173 131 CH1 28 ARG CA 55 0 13.019
174 132 CH2 28 ARG CB 55 0 14.027
175 133 CH2 28 ARG CG 55 0 14.027
176 134 CH2 28 ARG CD 56 0.09 14.027
177 135 NE 28 ARG NE 56 -0.11 15.0147
178 136 H 28 ARG HE 56 0.24 0
179 137 C 28 ARG CZ 56 0.34 12.011
180 138 NZ 28 ARG NH1 56 -0.26 16.0227
181 139 H 28 ARG HH11 56 0.24 0
182 140 H 28 ARG HH12 56 0.24 0
183 141 NZ 28 ARG NH2 56 -0.26 16.0227
184 142 H 28 ARG HH21 56 0.24 0
185 143 H 28 ARG HH22 56 0.24 0
186 144 C 28 ARG C 57 0.38 12.011
187 145 O 28 ARG O 57 -0.38 15.9994 ; qtot 2
188 ; residue 29 HIS rtp HISB q 0.0
189 146 N 29 HIS N 58 -0.28 15.0147
190 147 H 29 HIS H 58 0.28 0
191 148 CH1 29 HIS CA 59 0 13.019
192 149 CH2 29 HIS CB 59 0 14.027
193 150 C 29 HIS CG 60 0.13 12.011
194 151 NR 29 HIS ND1 60 -0.58 14.0067
195 152 CR1 29 HIS CD2 60 0 13.019
196 153 CR1 29 HIS CE1 60 0.26 13.019
197 154 NR 29 HIS NE2 60 0 15.0147
198 155 H 29 HIS HE2 60 0.19 0
199 156 C 29 HIS C 61 0.38 12.011
200 157 O 29 HIS O 61 -0.38 15.9994 ; qtot 2
201 ; residue 30 ASN rtp ASN q 0.0
202 158 N 30 ASN N 62 -0.28 15.0147
203 159 H 30 ASN H 62 0.28 0
204 160 CH1 30 ASN CA 63 0 13.019
205 161 CH2 30 ASN CB 63 0 14.027
206 162 C 30 ASN CG 64 0.38 12.011
207 163 O 30 ASN OD1 64 -0.38 15.9994
208 164 NT 30 ASN ND2 65 -0.83 16.0227
209 165 H 30 ASN HD21 65 0.415 0
210 166 H 30 ASN HD22 65 0.415 0
211 167 C 30 ASN C 66 0.38 12.011
212 168 O 30 ASN O 66 -0.38 15.9994 ; qtot 2
213 ; residue 31 SER rtp SER q 0.0
214 169 N 31 SER N 67 -0.28 15.0147
215 170 H 31 SER H 67 0.28 0
216 171 CH1 31 SER CA 68 0 13.019
217 172 CH2 31 SER CB 69 0.15 14.027
218 173 OA 31 SER OG 69 -0.548 15.9994
219 174 H 31 SER HG 69 0.398 1.008
220 175 C 31 SER C 70 0.38 12.011
221 176 O 31 SER O 70 -0.38 15.9994 ; qtot 2
222 ; residue 32 HIS rtp HISB q 0.0
223 177 N 32 HIS N 71 -0.28 15.0147
224 178 H 32 HIS H 71 0.28 0
225 179 CH1 32 HIS CA 72 0 13.019
226 180 CH2 32 HIS CB 72 0 14.027
227 181 C 32 HIS CG 73 0.13 12.011
228 182 NR 32 HIS ND1 73 -0.58 14.0067
229 183 CR1 32 HIS CD2 73 0 13.019
230 184 CR1 32 HIS CE1 73 0.26 13.019
231 185 NR 32 HIS NE2 73 0 15.0147
232 186 H 32 HIS HE2 73 0.19 0
233 187 C 32 HIS C 74 0.38 12.011
234 188 O 32 HIS O 74 -0.38 15.9994 ; qtot 2
235 ; residue 33 PHE rtp PHE q -1.0
236 189 N 33 PHE N 75 -0.28 15.0147
237 190 H 33 PHE H 75 0.28 0
238 191 CH1 33 PHE CA 76 0 13.019
239 192 CH2 33 PHE CB 76 0 14.027
240 193 C 33 PHE CG 76 0 12.011
241 194 C 33 PHE CD1 77 -0.1 13.019
242 195 HC 33 PHE HD1 77 0.1 0
243 196 C 33 PHE CD2 78 -0.1 13.019
244 197 HC 33 PHE HD2 78 0.1 0
245 198 C 33 PHE CE1 79 -0.1 13.019
246 199 HC 33 PHE HE1 79 0.1 0
247 200 C 33 PHE CE2 80 -0.1 13.019
248 201 HC 33 PHE HE2 80 0.1 0
249 202 C 33 PHE CZ 81 -0.1 13.019
250 203 HC 33 PHE HZ 81 0.1 0
251 204 C 33 PHE C 82 0.27 12.011
252 205 OM 33 PHE O1 82 -0.635 15.9994
253 206 OM 33 PHE O2 82 -0.635 15.9994 ; qtot 1
255 [ bonds ]
256 ; ai aj funct c0 c1 c2 c3
257 3 4 2 gb_2
258 3 5 2 gb_2
259 3 6 2 gb_2
260 3 7 2 gb_20
261 7 8 2 gb_26
262 7 12 2 gb_26
263 8 9 2 gb_17
264 8 11 2 gb_26
265 9 10 2 gb_1
266 12 13 2 gb_4
267 12 14 2 gb_9
268 14 15 2 gb_2
269 14 16 2 gb_20
270 16 17 2 gb_26
271 16 20 2 gb_26
272 17 18 2 gb_26
273 17 19 2 gb_26
274 20 21 2 gb_4
275 20 22 2 gb_9
276 22 23 2 gb_2
277 22 24 2 gb_20
278 24 25 2 gb_26
279 24 41 2 gb_26
280 25 26 2 gb_26
281 26 27 2 gb_9
282 26 29 2 gb_15
283 27 28 2 gb_3
284 27 30 2 gb_9
285 29 32 2 gb_15
286 29 33 2 gb_15
287 30 31 2 gb_2
288 30 32 2 gb_9
289 32 35 2 gb_15
290 33 34 2 gb_3
291 33 37 2 gb_15
292 35 36 2 gb_3
293 35 39 2 gb_15
294 37 38 2 gb_3
295 37 39 2 gb_15
296 39 40 2 gb_3
297 41 42 2 gb_4
298 41 43 2 gb_9
299 43 44 2 gb_2
300 43 45 2 gb_20
301 45 46 2 gb_26
302 45 59 2 gb_26
303 46 47 2 gb_26
304 47 48 2 gb_15
305 47 50 2 gb_15
306 48 49 2 gb_3
307 48 52 2 gb_15
308 50 51 2 gb_3
309 50 54 2 gb_15
310 52 53 2 gb_3
311 52 56 2 gb_15
312 54 55 2 gb_3
313 54 56 2 gb_15
314 56 57 2 gb_12
315 57 58 2 gb_1
316 59 60 2 gb_4
317 59 61 2 gb_9
318 61 62 2 gb_2
319 61 63 2 gb_20
320 63 64 2 gb_26
321 63 74 2 gb_26
322 64 65 2 gb_26
323 65 66 2 gb_26
324 66 67 2 gb_26
325 67 70 2 gb_20
326 70 71 2 gb_2
327 70 72 2 gb_2
328 70 73 2 gb_2
329 74 75 2 gb_4
330 74 76 2 gb_9
331 76 77 2 gb_2
332 76 78 2 gb_20
333 78 79 2 gb_26
334 78 84 2 gb_26
335 79 80 2 gb_26
336 80 81 2 gb_26
337 81 82 2 gb_5
338 81 83 2 gb_5
339 84 85 2 gb_4
340 84 86 2 gb_9
341 86 87 2 gb_2
342 86 88 2 gb_20
343 88 89 2 gb_26
344 88 105 2 gb_26
345 89 90 2 gb_26
346 90 91 2 gb_9
347 90 93 2 gb_15
348 91 92 2 gb_3
349 91 94 2 gb_9
350 93 96 2 gb_15
351 93 97 2 gb_15
352 94 95 2 gb_2
353 94 96 2 gb_9
354 96 99 2 gb_15
355 97 98 2 gb_3
356 97 101 2 gb_15
357 99 100 2 gb_3
358 99 103 2 gb_15
359 101 102 2 gb_3
360 101 103 2 gb_15
361 103 104 2 gb_3
362 105 106 2 gb_4
363 105 107 2 gb_9
364 107 108 2 gb_20
365 107 111 2 gb_20
366 108 109 2 gb_26
367 108 112 2 gb_26
368 109 110 2 gb_26
369 110 111 2 gb_26
370 112 113 2 gb_4
371 112 114 2 gb_9
372 114 115 2 gb_20
373 114 118 2 gb_20
374 115 116 2 gb_26
375 115 119 2 gb_26
376 116 117 2 gb_26
377 117 118 2 gb_26
378 119 120 2 gb_4
379 119 121 2 gb_9
380 121 122 2 gb_2
381 121 123 2 gb_20
382 123 124 2 gb_26
383 123 127 2 gb_26
384 124 125 2 gb_30
385 125 126 2 gb_7
386 127 128 2 gb_4
387 127 129 2 gb_9
388 129 130 2 gb_2
389 129 131 2 gb_20
390 131 132 2 gb_26
391 131 144 2 gb_26
392 132 133 2 gb_26
393 133 134 2 gb_26
394 134 135 2 gb_20
395 135 136 2 gb_2
396 135 137 2 gb_10
397 137 138 2 gb_10
398 137 141 2 gb_10
399 138 139 2 gb_2
400 138 140 2 gb_2
401 141 142 2 gb_2
402 141 143 2 gb_2
403 144 145 2 gb_4
404 144 146 2 gb_9
405 146 147 2 gb_2
406 146 148 2 gb_20
407 148 149 2 gb_26
408 148 156 2 gb_26
409 149 150 2 gb_26
410 150 151 2 gb_9
411 150 152 2 gb_9
412 151 153 2 gb_9
413 152 154 2 gb_9
414 153 154 2 gb_9
415 154 155 2 gb_2
416 156 157 2 gb_4
417 156 158 2 gb_9
418 158 159 2 gb_2
419 158 160 2 gb_20
420 160 161 2 gb_26
421 160 167 2 gb_26
422 161 162 2 gb_26
423 162 163 2 gb_4
424 162 164 2 gb_8
425 164 165 2 gb_2
426 164 166 2 gb_2
427 167 168 2 gb_4
428 167 169 2 gb_9
429 169 170 2 gb_2
430 169 171 2 gb_20
431 171 172 2 gb_26
432 171 175 2 gb_26
433 172 173 2 gb_17
434 173 174 2 gb_1
435 175 176 2 gb_4
436 175 177 2 gb_9
437 177 178 2 gb_2
438 177 179 2 gb_20
439 179 180 2 gb_26
440 179 187 2 gb_26
441 180 181 2 gb_26
442 181 182 2 gb_9
443 181 183 2 gb_9
444 182 184 2 gb_9
445 183 185 2 gb_9
446 184 185 2 gb_9
447 185 186 2 gb_2
448 187 188 2 gb_4
449 187 189 2 gb_9
450 189 190 2 gb_2
451 189 191 2 gb_20
452 191 192 2 gb_26
453 191 204 2 gb_26
454 192 193 2 gb_26
455 193 194 2 gb_15
456 193 196 2 gb_15
457 194 195 2 gb_3
458 194 198 2 gb_15
459 196 197 2 gb_3
460 196 200 2 gb_15
461 198 199 2 gb_3
462 198 202 2 gb_15
463 200 201 2 gb_3
464 200 202 2 gb_15
465 202 203 2 gb_3
466 204 205 2 gb_5
467 204 206 2 gb_5
469 [ constraints ]
470 ; ai aj funct c0 c1
471 1 7 2
472 2 7 2
473 1 2 2
474 8 10 2
475 56 58 2
476 67 68 2
477 67 69 2
478 68 69 2
479 124 126 2
480 172 174 2
482 [ pairs ]
483 ; ai aj funct c0 c1 c2 c3
484 3 9 1
485 3 11 1
486 3 13 1
487 3 14 1
488 4 8 1
489 4 12 1
490 5 8 1
491 5 12 1
492 6 8 1
493 6 12 1
494 7 10 1
495 7 15 1
496 7 16 1
497 8 13 1
498 8 14 1
499 9 12 1
500 10 11 1
501 11 12 1
502 12 17 1
503 12 20 1
504 13 15 1
505 13 16 1
506 14 18 1
507 14 19 1
508 14 21 1
509 14 22 1
510 15 17 1
511 15 20 1
512 16 23 1
513 16 24 1
514 17 21 1
515 17 22 1
516 18 20 1
517 19 20 1
518 20 25 1
519 20 41 1
520 21 23 1
521 21 24 1
522 22 26 1
523 22 42 1
524 22 43 1
525 23 25 1
526 23 41 1
527 24 27 1
528 24 29 1
529 24 44 1
530 24 45 1
531 25 42 1
532 25 43 1
533 26 41 1
534 41 46 1
535 41 59 1
536 42 44 1
537 42 45 1
538 43 47 1
539 43 60 1
540 43 61 1
541 44 46 1
542 44 59 1
543 45 48 1
544 45 50 1
545 45 62 1
546 45 63 1
547 46 60 1
548 46 61 1
549 47 59 1
550 52 58 1
551 54 58 1
552 59 64 1
553 59 74 1
554 60 62 1
555 60 63 1
556 61 65 1
557 61 75 1
558 61 76 1
559 62 64 1
560 62 74 1
561 63 66 1
562 63 77 1
563 63 78 1
564 64 67 1
565 64 75 1
566 64 76 1
567 65 70 1
568 65 74 1
569 66 71 1
570 66 72 1
571 66 73 1
572 74 79 1
573 74 84 1
574 75 77 1
575 75 78 1
576 76 80 1
577 76 85 1
578 76 86 1
579 77 79 1
580 77 84 1
581 78 81 1
582 78 87 1
583 78 88 1
584 79 82 1
585 79 83 1
586 79 85 1
587 79 86 1
588 80 84 1
589 84 89 1
590 84 105 1
591 85 87 1
592 85 88 1
593 86 90 1
594 86 106 1
595 86 107 1
596 87 89 1
597 87 105 1
598 88 91 1
599 88 93 1
600 88 108 1
601 88 111 1
602 89 106 1
603 89 107 1
604 90 105 1
605 105 109 1
606 105 110 1
607 105 112 1
608 106 108 1
609 106 111 1
610 107 113 1
611 107 114 1
612 108 115 1
613 108 118 1
614 109 113 1
615 109 114 1
616 110 112 1
617 111 112 1
618 112 116 1
619 112 117 1
620 112 119 1
621 113 115 1
622 113 118 1
623 114 120 1
624 114 121 1
625 115 122 1
626 115 123 1
627 116 120 1
628 116 121 1
629 117 119 1
630 118 119 1
631 119 124 1
632 119 127 1
633 120 122 1
634 120 123 1
635 121 125 1
636 121 128 1
637 121 129 1
638 122 124 1
639 122 127 1
640 123 126 1
641 123 130 1
642 123 131 1
643 124 128 1
644 124 129 1
645 125 127 1
646 127 132 1
647 127 144 1
648 128 130 1
649 128 131 1
650 129 133 1
651 129 145 1
652 129 146 1
653 130 132 1
654 130 144 1
655 131 134 1
656 131 147 1
657 131 148 1
658 132 135 1
659 132 145 1
660 132 146 1
661 133 136 1
662 133 137 1
663 133 144 1
664 134 138 1
665 134 141 1
666 135 139 1
667 135 140 1
668 135 142 1
669 135 143 1
670 136 138 1
671 136 141 1
672 138 142 1
673 138 143 1
674 139 141 1
675 140 141 1
676 144 149 1
677 144 156 1
678 145 147 1
679 145 148 1
680 146 150 1
681 146 157 1
682 146 158 1
683 147 149 1
684 147 156 1
685 148 151 1
686 148 152 1
687 148 159 1
688 148 160 1
689 149 157 1
690 149 158 1
691 150 156 1
692 156 161 1
693 156 167 1
694 157 159 1
695 157 160 1
696 158 162 1
697 158 168 1
698 158 169 1
699 159 161 1
700 159 167 1
701 160 163 1
702 160 164 1
703 160 170 1
704 160 171 1
705 161 165 1
706 161 166 1
707 161 168 1
708 161 169 1
709 162 167 1
710 163 165 1
711 163 166 1
712 167 172 1
713 167 175 1
714 168 170 1
715 168 171 1
716 169 173 1
717 169 176 1
718 169 177 1
719 170 172 1
720 170 175 1
721 171 174 1
722 171 178 1
723 171 179 1
724 172 176 1
725 172 177 1
726 173 175 1
727 175 180 1
728 175 187 1
729 176 178 1
730 176 179 1
731 177 181 1
732 177 188 1
733 177 189 1
734 178 180 1
735 178 187 1
736 179 182 1
737 179 183 1
738 179 190 1
739 179 191 1
740 180 188 1
741 180 189 1
742 181 187 1
743 187 192 1
744 187 204 1
745 188 190 1
746 188 191 1
747 189 193 1
748 189 205 1
749 189 206 1
750 190 192 1
751 190 204 1
752 191 194 1
753 191 196 1
754 192 205 1
755 192 206 1
756 193 204 1
758 [ angles ]
759 ; ai aj ak funct c0 c1 c2 c3
760 4 3 5 2 ga_9
761 4 3 6 2 ga_9
762 4 3 7 2 ga_10
763 5 3 6 2 ga_9
764 5 3 7 2 ga_10
765 6 3 7 2 ga_10
766 3 7 8 2 ga_12
767 3 7 12 2 ga_12
768 8 7 12 2 ga_12
769 7 8 9 2 ga_12
770 7 8 11 2 ga_14
771 9 8 11 2 ga_14
772 8 9 10 2 ga_11
773 7 12 13 2 ga_29
774 7 12 14 2 ga_18
775 13 12 14 2 ga_32
776 12 14 15 2 ga_31
777 12 14 16 2 ga_30
778 15 14 16 2 ga_17
779 14 16 17 2 ga_12
780 14 16 20 2 ga_12
781 17 16 20 2 ga_12
782 16 17 18 2 ga_14
783 16 17 19 2 ga_14
784 18 17 19 2 ga_14
785 16 20 21 2 ga_29
786 16 20 22 2 ga_18
787 21 20 22 2 ga_32
788 20 22 23 2 ga_31
789 20 22 24 2 ga_30
790 23 22 24 2 ga_17
791 22 24 25 2 ga_12
792 22 24 41 2 ga_12
793 25 24 41 2 ga_12
794 24 25 26 2 ga_14
795 25 26 27 2 ga_36
796 25 26 29 2 ga_36
797 27 26 29 2 ga_6
798 26 27 28 2 ga_35
799 26 27 30 2 ga_6
800 28 27 30 2 ga_35
801 26 29 32 2 ga_6
802 26 29 33 2 ga_38
803 32 29 33 2 ga_26
804 27 30 31 2 ga_35
805 27 30 32 2 ga_6
806 31 30 32 2 ga_35
807 29 32 30 2 ga_6
808 29 32 35 2 ga_26
809 30 32 35 2 ga_38
810 29 33 34 2 ga_24
811 29 33 37 2 ga_26
812 34 33 37 2 ga_24
813 32 35 36 2 ga_24
814 32 35 39 2 ga_26
815 36 35 39 2 ga_24
816 33 37 38 2 ga_24
817 33 37 39 2 ga_26
818 38 37 39 2 ga_24
819 35 39 37 2 ga_26
820 35 39 40 2 ga_24
821 37 39 40 2 ga_24
822 24 41 42 2 ga_29
823 24 41 43 2 ga_18
824 42 41 43 2 ga_32
825 41 43 44 2 ga_31
826 41 43 45 2 ga_30
827 44 43 45 2 ga_17
828 43 45 46 2 ga_12
829 43 45 59 2 ga_12
830 46 45 59 2 ga_12
831 45 46 47 2 ga_14
832 46 47 48 2 ga_26
833 46 47 50 2 ga_26
834 48 47 50 2 ga_26
835 47 48 49 2 ga_24
836 47 48 52 2 ga_26
837 49 48 52 2 ga_24
838 47 50 51 2 ga_24
839 47 50 54 2 ga_26
840 51 50 54 2 ga_24
841 48 52 53 2 ga_24
842 48 52 56 2 ga_26
843 53 52 56 2 ga_24
844 50 54 55 2 ga_24
845 50 54 56 2 ga_26
846 55 54 56 2 ga_24
847 52 56 54 2 ga_26
848 52 56 57 2 ga_26
849 54 56 57 2 ga_26
850 56 57 58 2 ga_11
851 45 59 60 2 ga_29
852 45 59 61 2 ga_18
853 60 59 61 2 ga_32
854 59 61 62 2 ga_31
855 59 61 63 2 ga_30
856 62 61 63 2 ga_17
857 61 63 64 2 ga_12
858 61 63 74 2 ga_12
859 64 63 74 2 ga_12
860 63 64 65 2 ga_14
861 64 65 66 2 ga_14
862 65 66 67 2 ga_14
863 66 67 70 2 ga_14
864 67 70 71 2 ga_10
865 67 70 72 2 ga_10
866 67 70 73 2 ga_10
867 71 70 72 2 ga_9
868 71 70 73 2 ga_9
869 72 70 73 2 ga_9
870 63 74 75 2 ga_29
871 63 74 76 2 ga_18
872 75 74 76 2 ga_32
873 74 76 77 2 ga_31
874 74 76 78 2 ga_30
875 77 76 78 2 ga_17
876 76 78 79 2 ga_12
877 76 78 84 2 ga_12
878 79 78 84 2 ga_12
879 78 79 80 2 ga_14
880 79 80 81 2 ga_14
881 80 81 82 2 ga_21
882 80 81 83 2 ga_21
883 82 81 83 2 ga_37
884 78 84 85 2 ga_29
885 78 84 86 2 ga_18
886 85 84 86 2 ga_32
887 84 86 87 2 ga_31
888 84 86 88 2 ga_30
889 87 86 88 2 ga_17
890 86 88 89 2 ga_12
891 86 88 105 2 ga_12
892 89 88 105 2 ga_12
893 88 89 90 2 ga_14
894 89 90 91 2 ga_36
895 89 90 93 2 ga_36
896 91 90 93 2 ga_6
897 90 91 92 2 ga_35
898 90 91 94 2 ga_6
899 92 91 94 2 ga_35
900 90 93 96 2 ga_6
901 90 93 97 2 ga_38
902 96 93 97 2 ga_26
903 91 94 95 2 ga_35
904 91 94 96 2 ga_6
905 95 94 96 2 ga_35
906 93 96 94 2 ga_6
907 93 96 99 2 ga_26
908 94 96 99 2 ga_38
909 93 97 98 2 ga_24
910 93 97 101 2 ga_26
911 98 97 101 2 ga_24
912 96 99 100 2 ga_24
913 96 99 103 2 ga_26
914 100 99 103 2 ga_24
915 97 101 102 2 ga_24
916 97 101 103 2 ga_26
917 102 101 103 2 ga_24
918 99 103 101 2 ga_26
919 99 103 104 2 ga_24
920 101 103 104 2 ga_24
921 88 105 106 2 ga_29
922 88 105 107 2 ga_18
923 106 105 107 2 ga_32
924 105 107 108 2 ga_30
925 105 107 111 2 ga_30
926 108 107 111 2 ga_20
927 107 108 109 2 ga_12
928 107 108 112 2 ga_12
929 109 108 112 2 ga_12
930 108 109 110 2 ga_12
931 109 110 111 2 ga_12
932 107 111 110 2 ga_12
933 108 112 113 2 ga_29
934 108 112 114 2 ga_18
935 113 112 114 2 ga_32
936 112 114 115 2 ga_30
937 112 114 118 2 ga_30
938 115 114 118 2 ga_20
939 114 115 116 2 ga_12
940 114 115 119 2 ga_12
941 116 115 119 2 ga_12
942 115 116 117 2 ga_12
943 116 117 118 2 ga_12
944 114 118 117 2 ga_12
945 115 119 120 2 ga_29
946 115 119 121 2 ga_18
947 120 119 121 2 ga_32
948 119 121 122 2 ga_31
949 119 121 123 2 ga_30
950 122 121 123 2 ga_17
951 121 123 124 2 ga_12
952 121 123 127 2 ga_12
953 124 123 127 2 ga_12
954 123 124 125 2 ga_15
955 124 125 126 2 ga_2
956 123 127 128 2 ga_29
957 123 127 129 2 ga_18
958 128 127 129 2 ga_32
959 127 129 130 2 ga_31
960 127 129 131 2 ga_30
961 130 129 131 2 ga_17
962 129 131 132 2 ga_12
963 129 131 144 2 ga_12
964 132 131 144 2 ga_12
965 131 132 133 2 ga_14
966 132 133 134 2 ga_14
967 133 134 135 2 ga_12
968 134 135 136 2 ga_19
969 134 135 137 2 ga_32
970 136 135 137 2 ga_22
971 135 137 138 2 ga_27
972 135 137 141 2 ga_27
973 138 137 141 2 ga_27
974 137 138 139 2 ga_22
975 137 138 140 2 ga_22
976 139 138 140 2 ga_23
977 137 141 142 2 ga_22
978 137 141 143 2 ga_22
979 142 141 143 2 ga_23
980 131 144 145 2 ga_29
981 131 144 146 2 ga_18
982 145 144 146 2 ga_32
983 144 146 147 2 ga_31
984 144 146 148 2 ga_30
985 147 146 148 2 ga_17
986 146 148 149 2 ga_12
987 146 148 156 2 ga_12
988 149 148 156 2 ga_12
989 148 149 150 2 ga_14
990 149 150 151 2 ga_36
991 149 150 152 2 ga_36
992 151 150 152 2 ga_6
993 150 151 153 2 ga_6
994 150 152 154 2 ga_6
995 151 153 154 2 ga_6
996 152 154 153 2 ga_6
997 152 154 155 2 ga_35
998 153 154 155 2 ga_35
999 148 156 157 2 ga_29
1000 148 156 158 2 ga_18
1001 157 156 158 2 ga_32
1002 156 158 159 2 ga_31
1003 156 158 160 2 ga_30
1004 159 158 160 2 ga_17
1005 158 160 161 2 ga_12
1006 158 160 167 2 ga_12
1007 161 160 167 2 ga_12
1008 160 161 162 2 ga_14
1009 161 162 163 2 ga_29
1010 161 162 164 2 ga_18
1011 163 162 164 2 ga_32
1012 162 164 165 2 ga_22
1013 162 164 166 2 ga_22
1014 165 164 166 2 ga_23
1015 160 167 168 2 ga_29
1016 160 167 169 2 ga_18
1017 168 167 169 2 ga_32
1018 167 169 170 2 ga_31
1019 167 169 171 2 ga_30
1020 170 169 171 2 ga_17
1021 169 171 172 2 ga_12
1022 169 171 175 2 ga_12
1023 172 171 175 2 ga_12
1024 171 172 173 2 ga_12
1025 172 173 174 2 ga_11
1026 171 175 176 2 ga_29
1027 171 175 177 2 ga_18
1028 176 175 177 2 ga_32
1029 175 177 178 2 ga_31
1030 175 177 179 2 ga_30
1031 178 177 179 2 ga_17
1032 177 179 180 2 ga_12
1033 177 179 187 2 ga_12
1034 180 179 187 2 ga_12
1035 179 180 181 2 ga_14
1036 180 181 182 2 ga_36
1037 180 181 183 2 ga_36
1038 182 181 183 2 ga_6
1039 181 182 184 2 ga_6
1040 181 183 185 2 ga_6
1041 182 184 185 2 ga_6
1042 183 185 184 2 ga_6
1043 183 185 186 2 ga_35
1044 184 185 186 2 ga_35
1045 179 187 188 2 ga_29
1046 179 187 189 2 ga_18
1047 188 187 189 2 ga_32
1048 187 189 190 2 ga_31
1049 187 189 191 2 ga_30
1050 190 189 191 2 ga_17
1051 189 191 192 2 ga_12
1052 189 191 204 2 ga_12
1053 192 191 204 2 ga_12
1054 191 192 193 2 ga_14
1055 192 193 194 2 ga_26
1056 192 193 196 2 ga_26
1057 194 193 196 2 ga_26
1058 193 194 195 2 ga_24
1059 193 194 198 2 ga_26
1060 195 194 198 2 ga_24
1061 193 196 197 2 ga_24
1062 193 196 200 2 ga_26
1063 197 196 200 2 ga_24
1064 194 198 199 2 ga_24
1065 194 198 202 2 ga_26
1066 199 198 202 2 ga_24
1067 196 200 201 2 ga_24
1068 196 200 202 2 ga_26
1069 201 200 202 2 ga_24
1070 198 202 200 2 ga_26
1071 198 202 203 2 ga_24
1072 200 202 203 2 ga_24
1073 191 204 205 2 ga_21
1074 191 204 206 2 ga_21
1075 205 204 206 2 ga_37
1077 [ dihedrals ]
1078 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
1079 4 3 7 12 1 gd_19
1080 3 7 8 9 1 gd_17
1081 3 7 12 14 1 gd_20
1082 7 8 9 10 1 gd_12
1083 7 12 14 16 1 gd_4
1084 12 14 16 20 1 gd_19
1085 14 16 17 18 1 gd_17
1086 14 16 20 22 1 gd_20
1087 16 20 22 24 1 gd_4
1088 20 22 24 41 1 gd_19
1089 22 24 25 26 1 gd_17
1090 22 24 41 43 1 gd_20
1091 24 25 26 29 1 gd_20
1092 24 41 43 45 1 gd_4
1093 41 43 45 59 1 gd_19
1094 43 45 46 47 1 gd_17
1095 43 45 59 61 1 gd_20
1096 45 46 47 48 1 gd_20
1097 52 56 57 58 1 gd_2
1098 45 59 61 63 1 gd_4
1099 59 61 63 74 1 gd_19
1100 61 63 64 65 1 gd_17
1101 61 63 74 76 1 gd_20
1102 63 64 65 66 1 gd_17
1103 64 65 66 67 1 gd_17
1104 65 66 67 70 1 gd_17
1105 66 67 70 71 1 gd_14
1106 63 74 76 78 1 gd_4
1107 74 76 78 84 1 gd_19
1108 76 78 79 80 1 gd_17
1109 76 78 84 86 1 gd_20
1110 78 79 80 81 1 gd_17
1111 79 80 81 83 1 gd_20
1112 78 84 86 88 1 gd_4
1113 84 86 88 105 1 gd_19
1114 86 88 89 90 1 gd_17
1115 86 88 105 107 1 gd_20
1116 88 89 90 93 1 gd_20
1117 88 105 107 108 1 gd_4
1118 105 107 108 112 1 gd_19
1119 108 107 111 110 1 gd_19
1120 107 108 109 110 1 gd_17
1121 107 108 112 114 1 gd_20
1122 108 109 110 111 1 gd_17
1123 109 110 111 107 1 gd_17
1124 108 112 114 115 1 gd_4
1125 112 114 115 119 1 gd_19
1126 115 114 118 117 1 gd_19
1127 114 115 116 117 1 gd_17
1128 114 115 119 121 1 gd_20
1129 115 116 117 118 1 gd_17
1130 116 117 118 114 1 gd_17
1131 115 119 121 123 1 gd_4
1132 119 121 123 127 1 gd_19
1133 121 123 124 125 1 gd_17
1134 121 123 127 129 1 gd_20
1135 123 124 125 126 1 gd_13
1136 123 127 129 131 1 gd_4
1137 127 129 131 144 1 gd_19
1138 129 131 132 133 1 gd_17
1139 129 131 144 146 1 gd_20
1140 131 132 133 134 1 gd_17
1141 132 133 134 135 1 gd_17
1142 133 134 135 137 1 gd_19
1143 134 135 137 138 1 gd_4
1144 135 137 138 139 1 gd_4
1145 135 137 141 142 1 gd_4
1146 131 144 146 148 1 gd_4
1147 144 146 148 156 1 gd_19
1148 146 148 149 150 1 gd_17
1149 146 148 156 158 1 gd_20
1150 148 149 150 151 1 gd_20
1151 148 156 158 160 1 gd_4
1152 156 158 160 167 1 gd_19
1153 158 160 161 162 1 gd_17
1154 158 160 167 169 1 gd_20
1155 160 161 162 164 1 gd_20
1156 161 162 164 165 1 gd_4
1157 160 167 169 171 1 gd_4
1158 167 169 171 175 1 gd_19
1159 169 171 172 173 1 gd_17
1160 169 171 175 177 1 gd_20
1161 171 172 173 174 1 gd_12
1162 171 175 177 179 1 gd_4
1163 175 177 179 187 1 gd_19
1164 177 179 180 181 1 gd_17
1165 177 179 187 189 1 gd_20
1166 179 180 181 182 1 gd_20
1167 179 187 189 191 1 gd_4
1168 187 189 191 204 1 gd_19
1169 189 191 192 193 1 gd_17
1170 189 191 204 206 1 gd_20
1171 191 192 193 194 1 gd_20
1173 [ dihedrals ]
1174 ; ai aj ak al funct c0 c1 c2 c3
1175 7 3 12 8 2 gi_2
1176 7 11 9 8 2 gi_2
1177 12 7 14 13 2 gi_1
1178 14 12 16 15 2 gi_1
1179 16 14 20 17 2 gi_2
1180 16 18 19 17 2 gi_2
1181 20 16 22 21 2 gi_1
1182 22 20 24 23 2 gi_1
1183 24 22 41 25 2 gi_2
1184 25 29 27 26 2 gi_1
1185 26 33 32 29 2 gi_1
1186 26 29 32 30 2 gi_1
1187 26 27 30 32 2 gi_1
1188 27 26 30 28 2 gi_1
1189 27 30 32 29 2 gi_1
1190 27 26 29 32 2 gi_1
1191 29 26 27 30 2 gi_1
1192 29 32 35 39 2 gi_1
1193 29 33 37 39 2 gi_1
1194 30 27 32 31 2 gi_1
1195 30 35 29 32 2 gi_1
1196 32 29 33 37 2 gi_1
1197 32 35 39 37 2 gi_1
1198 33 29 37 34 2 gi_1
1199 33 29 32 35 2 gi_1
1200 33 37 39 35 2 gi_1
1201 35 32 39 36 2 gi_1
1202 37 33 39 38 2 gi_1
1203 39 35 37 40 2 gi_1
1204 41 24 43 42 2 gi_1
1205 43 41 45 44 2 gi_1
1206 45 43 59 46 2 gi_2
1207 46 50 48 47 2 gi_1
1208 47 48 52 56 2 gi_1
1209 47 50 54 56 2 gi_1
1210 48 47 52 49 2 gi_1
1211 48 47 50 54 2 gi_1
1212 48 52 56 54 2 gi_1
1213 50 47 54 51 2 gi_1
1214 50 47 48 52 2 gi_1
1215 50 54 56 52 2 gi_1
1216 52 56 48 53 2 gi_1
1217 54 56 50 55 2 gi_1
1218 56 52 54 57 2 gi_1
1219 59 45 61 60 2 gi_1
1220 61 59 63 62 2 gi_1
1221 63 61 74 64 2 gi_2
1222 74 63 76 75 2 gi_1
1223 76 74 78 77 2 gi_1
1224 78 76 84 79 2 gi_2
1225 80 83 82 81 2 gi_1
1226 84 78 86 85 2 gi_1
1227 86 84 88 87 2 gi_1
1228 88 86 105 89 2 gi_2
1229 89 93 91 90 2 gi_1
1230 90 97 96 93 2 gi_1
1231 90 93 96 94 2 gi_1
1232 90 91 94 96 2 gi_1
1233 91 90 94 92 2 gi_1
1234 91 94 96 93 2 gi_1
1235 91 90 93 96 2 gi_1
1236 93 90 91 94 2 gi_1
1237 93 96 99 103 2 gi_1
1238 93 97 101 103 2 gi_1
1239 94 91 96 95 2 gi_1
1240 94 99 93 96 2 gi_1
1241 96 93 97 101 2 gi_1
1242 96 99 103 101 2 gi_1
1243 97 93 101 98 2 gi_1
1244 97 93 96 99 2 gi_1
1245 97 101 103 99 2 gi_1
1246 99 96 103 100 2 gi_1
1247 101 97 103 102 2 gi_1
1248 103 99 101 104 2 gi_1
1249 105 88 107 106 2 gi_1
1250 107 105 108 111 2 gi_1
1251 108 107 112 109 2 gi_2
1252 112 108 114 113 2 gi_1
1253 114 112 115 118 2 gi_1
1254 115 114 119 116 2 gi_2
1255 119 115 121 120 2 gi_1
1256 121 119 123 122 2 gi_1
1257 123 121 127 124 2 gi_2
1258 127 123 129 128 2 gi_1
1259 129 127 131 130 2 gi_1
1260 131 129 144 132 2 gi_2
1261 135 134 137 136 2 gi_1
1262 135 141 138 137 2 gi_1
1263 137 140 139 138 2 gi_1
1264 137 143 142 141 2 gi_1
1265 144 131 146 145 2 gi_1
1266 146 144 148 147 2 gi_1
1267 148 146 156 149 2 gi_2
1268 149 152 151 150 2 gi_1
1269 150 152 154 153 2 gi_1
1270 150 151 153 154 2 gi_1
1271 151 153 154 152 2 gi_1
1272 151 150 152 154 2 gi_1
1273 152 150 151 153 2 gi_1
1274 154 152 153 155 2 gi_1
1275 156 148 158 157 2 gi_1
1276 158 156 160 159 2 gi_1
1277 160 158 167 161 2 gi_2
1278 161 164 163 162 2 gi_1
1279 162 166 165 164 2 gi_1
1280 167 160 169 168 2 gi_1
1281 169 167 171 170 2 gi_1
1282 171 169 175 172 2 gi_2
1283 175 171 177 176 2 gi_1
1284 177 175 179 178 2 gi_1
1285 179 177 187 180 2 gi_2
1286 180 183 182 181 2 gi_1
1287 181 183 185 184 2 gi_1
1288 181 182 184 185 2 gi_1
1289 182 184 185 183 2 gi_1
1290 182 181 183 185 2 gi_1
1291 183 181 182 184 2 gi_1
1292 185 183 184 186 2 gi_1
1293 187 179 189 188 2 gi_1
1294 189 187 191 190 2 gi_1
1295 191 189 204 192 2 gi_2
1296 192 196 194 193 2 gi_1
1297 193 194 198 202 2 gi_1
1298 193 196 200 202 2 gi_1
1299 194 193 198 195 2 gi_1
1300 194 193 196 200 2 gi_1
1301 194 198 202 200 2 gi_1
1302 196 193 200 197 2 gi_1
1303 196 193 194 198 2 gi_1
1304 196 200 202 198 2 gi_1
1305 198 202 194 199 2 gi_1
1306 200 202 196 201 2 gi_1
1307 202 198 200 203 2 gi_1
1308 204 191 206 205 2 gi_1
1310 [ virtual_sites3 ]
1311 ; ai aj ak al funct c0 c1
1312 3 7 1 2 1
1313 4 7 1 2 1
1314 70 67 68 69 1
1315 71 67 68 69 1
1317 [ virtual_sites3 ]
1318 ; ai aj ak al funct c0 c1
1319 15 14 12 16 2
1320 23 22 20 24 2
1321 28 27 26 30 2
1322 31 30 27 32 2
1323 34 33 29 37 2
1324 36 35 32 39 2
1325 38 37 33 39 2
1326 40 39 35 37 2
1327 44 43 41 45 2
1328 49 48 47 52 2
1329 51 50 47 54 2
1330 53 52 48 56 2
1331 55 54 50 56 2
1332 62 61 59 63 2
1333 77 76 74 78 2
1334 87 86 84 88 2
1335 92 91 90 94 2
1336 95 94 91 96 2
1337 98 97 93 101 2
1338 100 99 96 103 2
1339 102 101 97 103 2
1340 104 103 99 101 2
1341 122 121 119 123 2
1342 130 129 127 131 2
1343 136 135 134 137 2
1344 147 146 144 148 2
1345 155 154 152 153 2
1346 159 158 156 160 2
1347 170 169 167 171 2
1348 178 177 175 179 2
1349 186 185 183 184 2
1350 190 189 187 191 2
1351 195 194 193 198 2
1352 197 196 193 200 2
1353 199 198 194 202 2
1354 201 200 196 202 2
1355 203 202 198 200 2
1357 [ virtual_sites3 ]
1358 ; ai aj ak al funct c0 c1
1359 139 138 137 135 3
1360 140 138 137 135 -3
1361 142 141 137 135 3
1362 143 141 137 135 -3
1363 165 164 162 161 3
1364 166 164 162 161 -3
1366 [ virtual_sites3 ]
1367 ; ai aj ak al funct c0 c1 c2
1368 5 7 1 2 -4
1369 6 7 1 2 4
1370 72 67 68 69 -4
1371 73 67 68 69 4
1373 ; Include Position restraint file
1374 #ifdef POSRES
1375 #include "posre.itp"
1376 #endif
1378 ; Include water topology
1379 #include "gromos43a1.ff/spce.itp"
1381 #ifdef POSRES_WATER
1382 ; Position restraint for each water oxygen
1383 [ position_restraints ]
1384 ; i funct fcx fcy fcz
1385 1 1 1000 1000 1000
1386 #endif
1388 ; Include topology for ions
1389 #include "gromos43a1.ff/ions.itp"
1391 [ system ]
1392 ; Name
1393 Protein (second fragment of regressiontests/complex/aminoacids.gro)
1395 [ molecules ]
1396 ; Compound #mols
1397 Protein 1
1398 ]]></String>
1399 </File>
1400 </OutputFiles>
1401 </ReferenceData>