[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos43a1_Pdb2gmxTest_ProducesMatchingTopology_2.xml
| blob | ef5bff881a7ec0c80a143ba2ee36936200d8df5d |
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 (third fragment of regressiontests/complex/aminoacids.gro)</String>
8 <Int Name="Number of atoms">168</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 34 ALA rtp ALA q +1.0
33 1 NL 34 ALA N 1 0.129 14.0067
34 2 H 34 ALA H1 1 0.248 1.008
35 3 H 34 ALA H2 1 0.248 1.008
36 4 H 34 ALA H3 1 0.248 1.008
37 5 CH1 34 ALA CA 2 0.127 13.019
38 6 CH3 34 ALA CB 2 0 15.035
39 7 C 34 ALA C 3 0.38 12.011
40 8 O 34 ALA O 3 -0.38 15.9994 ; qtot 1
41 ; residue 35 VAL rtp VAL q 0.0
42 9 N 35 VAL N 4 -0.28 14.0067
43 10 H 35 VAL H 4 0.28 1.008
44 11 CH1 35 VAL CA 5 0 13.019
45 12 CH1 35 VAL CB 5 0 13.019
46 13 CH3 35 VAL CG1 5 0 15.035
47 14 CH3 35 VAL CG2 5 0 15.035
48 15 C 35 VAL C 6 0.38 12.011
49 16 O 35 VAL O 6 -0.38 15.9994 ; qtot 1
50 ; residue 36 PRO rtp PRO q 0.0
51 17 N 36 PRO N 7 0 14.0067
52 18 CH1 36 PRO CA 8 0 13.019
53 19 CH2 36 PRO CB 8 0 14.027
54 20 CH2 36 PRO CG 9 0 14.027
55 21 CH2 36 PRO CD 9 0 14.027
56 22 C 36 PRO C 10 0.38 12.011
57 23 O 36 PRO O 10 -0.38 15.9994 ; qtot 1
58 ; residue 37 GLY rtp GLY q 0.0
59 24 N 37 GLY N 11 -0.28 14.0067
60 25 H 37 GLY H 11 0.28 1.008
61 26 CH2 37 GLY CA 12 0 14.027
62 27 C 37 GLY C 13 0.38 12.011
63 28 O 37 GLY O 13 -0.38 15.9994 ; qtot 1
64 ; residue 38 TYR rtp TYR q 0.0
65 29 N 38 TYR N 14 -0.28 14.0067
66 30 H 38 TYR H 14 0.28 1.008
67 31 CH1 38 TYR CA 15 0 13.019
68 32 CH2 38 TYR CB 15 0 14.027
69 33 C 38 TYR CG 15 0 12.011
70 34 C 38 TYR CD1 16 -0.1 12.011
71 35 HC 38 TYR HD1 16 0.1 1.008
72 36 C 38 TYR CD2 17 -0.1 12.011
73 37 HC 38 TYR HD2 17 0.1 1.008
74 38 C 38 TYR CE1 18 -0.1 12.011
75 39 HC 38 TYR HE1 18 0.1 1.008
76 40 C 38 TYR CE2 19 -0.1 12.011
77 41 HC 38 TYR HE2 19 0.1 1.008
78 42 C 38 TYR CZ 20 0.15 12.011
79 43 OA 38 TYR OH 20 -0.548 15.9994
80 44 H 38 TYR HH 20 0.398 1.008
81 45 C 38 TYR C 21 0.38 12.011
82 46 O 38 TYR O 21 -0.38 15.9994 ; qtot 1
83 ; residue 39 ASP rtp ASP q -1.0
84 47 N 39 ASP N 22 -0.28 14.0067
85 48 H 39 ASP H 22 0.28 1.008
86 49 CH1 39 ASP CA 23 0 13.019
87 50 CH2 39 ASP CB 23 0 14.027
88 51 C 39 ASP CG 24 0.27 12.011
89 52 OM 39 ASP OD1 24 -0.635 15.9994
90 53 OM 39 ASP OD2 24 -0.635 15.9994
91 54 C 39 ASP C 25 0.38 12.011
92 55 O 39 ASP O 25 -0.38 15.9994 ; qtot 0
93 ; residue 40 LYS rtp LYSH q +1.0
94 56 N 40 LYS N 26 -0.28 14.0067
95 57 H 40 LYS H 26 0.28 1.008
96 58 CH1 40 LYS CA 27 0 13.019
97 59 CH2 40 LYS CB 27 0 14.027
98 60 CH2 40 LYS CG 28 0 14.027
99 61 CH2 40 LYS CD 28 0 14.027
100 62 CH2 40 LYS CE 29 0.127 14.027
101 63 NL 40 LYS NZ 29 0.129 14.0067
102 64 H 40 LYS HZ1 29 0.248 1.008
103 65 H 40 LYS HZ2 29 0.248 1.008
104 66 H 40 LYS HZ3 29 0.248 1.008
105 67 C 40 LYS C 30 0.38 12.011
106 68 O 40 LYS O 30 -0.38 15.9994 ; qtot 1
107 ; residue 41 ILE rtp ILE q 0.0
108 69 N 41 ILE N 31 -0.28 14.0067
109 70 H 41 ILE H 31 0.28 1.008
110 71 CH1 41 ILE CA 32 0 13.019
111 72 CH1 41 ILE CB 33 0 13.019
112 73 CH2 41 ILE CG1 33 0 14.027
113 74 CH3 41 ILE CG2 33 0 15.035
114 75 CH3 41 ILE CD 33 0 15.035
115 76 C 41 ILE C 34 0.38 12.011
116 77 O 41 ILE O 34 -0.38 15.9994 ; qtot 1
117 ; residue 42 PRO rtp PRO q 0.0
118 78 N 42 PRO N 35 0 14.0067
119 79 CH1 42 PRO CA 36 0 13.019
120 80 CH2 42 PRO CB 36 0 14.027
121 81 CH2 42 PRO CG 37 0 14.027
122 82 CH2 42 PRO CD 37 0 14.027
123 83 C 42 PRO C 38 0.38 12.011
124 84 O 42 PRO O 38 -0.38 15.9994 ; qtot 1
125 ; residue 43 ASP rtp ASP q -1.0
126 85 N 43 ASP N 39 -0.28 14.0067
127 86 H 43 ASP H 39 0.28 1.008
128 87 CH1 43 ASP CA 40 0 13.019
129 88 CH2 43 ASP CB 40 0 14.027
130 89 C 43 ASP CG 41 0.27 12.011
131 90 OM 43 ASP OD1 41 -0.635 15.9994
132 91 OM 43 ASP OD2 41 -0.635 15.9994
133 92 C 43 ASP C 42 0.38 12.011
134 93 O 43 ASP O 42 -0.38 15.9994 ; qtot 0
135 ; residue 44 TYR rtp TYR q 0.0
136 94 N 44 TYR N 43 -0.28 14.0067
137 95 H 44 TYR H 43 0.28 1.008
138 96 CH1 44 TYR CA 44 0 13.019
139 97 CH2 44 TYR CB 44 0 14.027
140 98 C 44 TYR CG 44 0 12.011
141 99 C 44 TYR CD1 45 -0.1 12.011
142 100 HC 44 TYR HD1 45 0.1 1.008
143 101 C 44 TYR CD2 46 -0.1 12.011
144 102 HC 44 TYR HD2 46 0.1 1.008
145 103 C 44 TYR CE1 47 -0.1 12.011
146 104 HC 44 TYR HE1 47 0.1 1.008
147 105 C 44 TYR CE2 48 -0.1 12.011
148 106 HC 44 TYR HE2 48 0.1 1.008
149 107 C 44 TYR CZ 49 0.15 12.011
150 108 OA 44 TYR OH 49 -0.548 15.9994
151 109 H 44 TYR HH 49 0.398 1.008
152 110 C 44 TYR C 50 0.38 12.011
153 111 O 44 TYR O 50 -0.38 15.9994 ; qtot 0
154 ; residue 45 HIS rtp HISB q 0.0
155 112 N 45 HIS N 51 -0.28 14.0067
156 113 H 45 HIS H 51 0.28 1.008
157 114 CH1 45 HIS CA 52 0 13.019
158 115 CH2 45 HIS CB 52 0 14.027
159 116 C 45 HIS CG 53 0.13 12.011
160 117 NR 45 HIS ND1 53 -0.58 14.0067
161 118 CR1 45 HIS CD2 53 0 13.019
162 119 CR1 45 HIS CE1 53 0.26 13.019
163 120 NR 45 HIS NE2 53 0 14.0067
164 121 H 45 HIS HE2 53 0.19 1.008
165 122 C 45 HIS C 54 0.38 12.011
166 123 O 45 HIS O 54 -0.38 15.9994 ; qtot 0
167 ; residue 46 MET rtp MET q 0.0
168 124 N 46 MET N 55 -0.28 14.0067
169 125 H 46 MET H 55 0.28 1.008
170 126 CH1 46 MET CA 56 0 13.019
171 127 CH2 46 MET CB 56 0 14.027
172 128 CH2 46 MET CG 56 0 14.027
173 129 S 46 MET SD 57 0 32.06
174 130 CH3 46 MET CE 57 0 15.035
175 131 C 46 MET C 58 0.38 12.011
176 132 O 46 MET O 58 -0.38 15.9994 ; qtot 0
177 ; residue 47 TRP rtp TRP q 0.0
178 133 N 47 TRP N 59 -0.28 14.0067
179 134 H 47 TRP H 59 0.28 1.008
180 135 CH1 47 TRP CA 60 0 13.019
181 136 CH2 47 TRP CB 60 0 14.027
182 137 C 47 TRP CG 61 -0.14 12.011
183 138 C 47 TRP CD1 61 -0.1 12.011
184 139 HC 47 TRP HD1 61 0.1 1.008
185 140 C 47 TRP CD2 61 0 12.011
186 141 NR 47 TRP NE1 61 -0.05 14.0067
187 142 H 47 TRP HE1 61 0.19 1.008
188 143 C 47 TRP CE2 61 0 12.011
189 144 C 47 TRP CE3 62 -0.1 12.011
190 145 HC 47 TRP HE3 62 0.1 1.008
191 146 C 47 TRP CZ2 63 -0.1 12.011
192 147 HC 47 TRP HZ2 63 0.1 1.008
193 148 C 47 TRP CZ3 64 -0.1 12.011
194 149 HC 47 TRP HZ3 64 0.1 1.008
195 150 C 47 TRP CH2 65 -0.1 12.011
196 151 HC 47 TRP HH2 65 0.1 1.008
197 152 C 47 TRP C 66 0.38 12.011
198 153 O 47 TRP O 66 -0.38 15.9994 ; qtot 0
199 ; residue 48 VAL rtp VAL q 0.0
200 154 N 48 VAL N 67 -0.28 14.0067
201 155 H 48 VAL H 67 0.28 1.008
202 156 CH1 48 VAL CA 68 0 13.019
203 157 CH1 48 VAL CB 68 0 13.019
204 158 CH3 48 VAL CG1 68 0 15.035
205 159 CH3 48 VAL CG2 68 0 15.035
206 160 C 48 VAL C 69 0.38 12.011
207 161 O 48 VAL O 69 -0.38 15.9994 ; qtot 0
208 ; residue 49 ALA rtp ALA q -1.0
209 162 N 49 ALA N 70 -0.28 14.0067
210 163 H 49 ALA H 70 0.28 1.008
211 164 CH1 49 ALA CA 71 0 13.019
212 165 CH3 49 ALA CB 71 0 15.035
213 166 C 49 ALA C 72 0.27 12.011
214 167 OM 49 ALA O1 72 -0.635 15.9994
215 168 OM 49 ALA O2 72 -0.635 15.9994 ; qtot -1
217 [ bonds ]
218 ; ai aj funct c0 c1 c2 c3
219 1 2 2 gb_2
220 1 3 2 gb_2
221 1 4 2 gb_2
222 1 5 2 gb_20
223 5 6 2 gb_26
224 5 7 2 gb_26
225 7 8 2 gb_4
226 7 9 2 gb_9
227 9 10 2 gb_2
228 9 11 2 gb_20
229 11 12 2 gb_26
230 11 15 2 gb_26
231 12 13 2 gb_26
232 12 14 2 gb_26
233 15 16 2 gb_4
234 15 17 2 gb_9
235 17 18 2 gb_20
236 17 21 2 gb_20
237 18 19 2 gb_26
238 18 22 2 gb_26
239 19 20 2 gb_26
240 20 21 2 gb_26
241 22 23 2 gb_4
242 22 24 2 gb_9
243 24 25 2 gb_2
244 24 26 2 gb_20
245 26 27 2 gb_26
246 27 28 2 gb_4
247 27 29 2 gb_9
248 29 30 2 gb_2
249 29 31 2 gb_20
250 31 32 2 gb_26
251 31 45 2 gb_26
252 32 33 2 gb_26
253 33 34 2 gb_15
254 33 36 2 gb_15
255 34 35 2 gb_3
256 34 38 2 gb_15
257 36 37 2 gb_3
258 36 40 2 gb_15
259 38 39 2 gb_3
260 38 42 2 gb_15
261 40 41 2 gb_3
262 40 42 2 gb_15
263 42 43 2 gb_12
264 43 44 2 gb_1
265 45 46 2 gb_4
266 45 47 2 gb_9
267 47 48 2 gb_2
268 47 49 2 gb_20
269 49 50 2 gb_26
270 49 54 2 gb_26
271 50 51 2 gb_26
272 51 52 2 gb_5
273 51 53 2 gb_5
274 54 55 2 gb_4
275 54 56 2 gb_9
276 56 57 2 gb_2
277 56 58 2 gb_20
278 58 59 2 gb_26
279 58 67 2 gb_26
280 59 60 2 gb_26
281 60 61 2 gb_26
282 61 62 2 gb_26
283 62 63 2 gb_20
284 63 64 2 gb_2
285 63 65 2 gb_2
286 63 66 2 gb_2
287 67 68 2 gb_4
288 67 69 2 gb_9
289 69 70 2 gb_2
290 69 71 2 gb_20
291 71 72 2 gb_26
292 71 76 2 gb_26
293 72 73 2 gb_26
294 72 74 2 gb_26
295 73 75 2 gb_26
296 76 77 2 gb_4
297 76 78 2 gb_9
298 78 79 2 gb_20
299 78 82 2 gb_20
300 79 80 2 gb_26
301 79 83 2 gb_26
302 80 81 2 gb_26
303 81 82 2 gb_26
304 83 84 2 gb_4
305 83 85 2 gb_9
306 85 86 2 gb_2
307 85 87 2 gb_20
308 87 88 2 gb_26
309 87 92 2 gb_26
310 88 89 2 gb_26
311 89 90 2 gb_5
312 89 91 2 gb_5
313 92 93 2 gb_4
314 92 94 2 gb_9
315 94 95 2 gb_2
316 94 96 2 gb_20
317 96 97 2 gb_26
318 96 110 2 gb_26
319 97 98 2 gb_26
320 98 99 2 gb_15
321 98 101 2 gb_15
322 99 100 2 gb_3
323 99 103 2 gb_15
324 101 102 2 gb_3
325 101 105 2 gb_15
326 103 104 2 gb_3
327 103 107 2 gb_15
328 105 106 2 gb_3
329 105 107 2 gb_15
330 107 108 2 gb_12
331 108 109 2 gb_1
332 110 111 2 gb_4
333 110 112 2 gb_9
334 112 113 2 gb_2
335 112 114 2 gb_20
336 114 115 2 gb_26
337 114 122 2 gb_26
338 115 116 2 gb_26
339 116 117 2 gb_9
340 116 118 2 gb_9
341 117 119 2 gb_9
342 118 120 2 gb_9
343 119 120 2 gb_9
344 120 121 2 gb_2
345 122 123 2 gb_4
346 122 124 2 gb_9
347 124 125 2 gb_2
348 124 126 2 gb_20
349 126 127 2 gb_26
350 126 131 2 gb_26
351 127 128 2 gb_26
352 128 129 2 gb_30
353 129 130 2 gb_29
354 131 132 2 gb_4
355 131 133 2 gb_9
356 133 134 2 gb_2
357 133 135 2 gb_20
358 135 136 2 gb_26
359 135 152 2 gb_26
360 136 137 2 gb_26
361 137 138 2 gb_9
362 137 140 2 gb_15
363 138 139 2 gb_3
364 138 141 2 gb_9
365 140 143 2 gb_15
366 140 144 2 gb_15
367 141 142 2 gb_2
368 141 143 2 gb_9
369 143 146 2 gb_15
370 144 145 2 gb_3
371 144 148 2 gb_15
372 146 147 2 gb_3
373 146 150 2 gb_15
374 148 149 2 gb_3
375 148 150 2 gb_15
376 150 151 2 gb_3
377 152 153 2 gb_4
378 152 154 2 gb_9
379 154 155 2 gb_2
380 154 156 2 gb_20
381 156 157 2 gb_26
382 156 160 2 gb_26
383 157 158 2 gb_26
384 157 159 2 gb_26
385 160 161 2 gb_4
386 160 162 2 gb_9
387 162 163 2 gb_2
388 162 164 2 gb_20
389 164 165 2 gb_26
390 164 166 2 gb_26
391 166 167 2 gb_5
392 166 168 2 gb_5
394 [ pairs ]
395 ; ai aj funct c0 c1 c2 c3
396 1 8 1
397 1 9 1
398 2 6 1
399 2 7 1
400 3 6 1
401 3 7 1
402 4 6 1
403 4 7 1
404 5 10 1
405 5 11 1
406 6 8 1
407 6 9 1
408 7 12 1
409 7 15 1
410 8 10 1
411 8 11 1
412 9 13 1
413 9 14 1
414 9 16 1
415 9 17 1
416 10 12 1
417 10 15 1
418 11 18 1
419 11 21 1
420 12 16 1
421 12 17 1
422 13 15 1
423 14 15 1
424 15 19 1
425 15 20 1
426 15 22 1
427 16 18 1
428 16 21 1
429 17 23 1
430 17 24 1
431 18 25 1
432 18 26 1
433 19 23 1
434 19 24 1
435 20 22 1
436 21 22 1
437 22 27 1
438 23 25 1
439 23 26 1
440 24 28 1
441 24 29 1
442 25 27 1
443 26 30 1
444 26 31 1
445 27 32 1
446 27 45 1
447 28 30 1
448 28 31 1
449 29 33 1
450 29 46 1
451 29 47 1
452 30 32 1
453 30 45 1
454 31 34 1
455 31 36 1
456 31 48 1
457 31 49 1
458 32 46 1
459 32 47 1
460 33 45 1
461 38 44 1
462 40 44 1
463 45 50 1
464 45 54 1
465 46 48 1
466 46 49 1
467 47 51 1
468 47 55 1
469 47 56 1
470 48 50 1
471 48 54 1
472 49 52 1
473 49 53 1
474 49 57 1
475 49 58 1
476 50 55 1
477 50 56 1
478 51 54 1
479 54 59 1
480 54 67 1
481 55 57 1
482 55 58 1
483 56 60 1
484 56 68 1
485 56 69 1
486 57 59 1
487 57 67 1
488 58 61 1
489 58 70 1
490 58 71 1
491 59 62 1
492 59 68 1
493 59 69 1
494 60 63 1
495 60 67 1
496 61 64 1
497 61 65 1
498 61 66 1
499 67 72 1
500 67 76 1
501 68 70 1
502 68 71 1
503 69 73 1
504 69 74 1
505 69 77 1
506 69 78 1
507 70 72 1
508 70 76 1
509 71 75 1
510 71 79 1
511 71 82 1
512 72 77 1
513 72 78 1
514 73 76 1
515 74 75 1
516 74 76 1
517 76 80 1
518 76 81 1
519 76 83 1
520 77 79 1
521 77 82 1
522 78 84 1
523 78 85 1
524 79 86 1
525 79 87 1
526 80 84 1
527 80 85 1
528 81 83 1
529 82 83 1
530 83 88 1
531 83 92 1
532 84 86 1
533 84 87 1
534 85 89 1
535 85 93 1
536 85 94 1
537 86 88 1
538 86 92 1
539 87 90 1
540 87 91 1
541 87 95 1
542 87 96 1
543 88 93 1
544 88 94 1
545 89 92 1
546 92 97 1
547 92 110 1
548 93 95 1
549 93 96 1
550 94 98 1
551 94 111 1
552 94 112 1
553 95 97 1
554 95 110 1
555 96 99 1
556 96 101 1
557 96 113 1
558 96 114 1
559 97 111 1
560 97 112 1
561 98 110 1
562 103 109 1
563 105 109 1
564 110 115 1
565 110 122 1
566 111 113 1
567 111 114 1
568 112 116 1
569 112 123 1
570 112 124 1
571 113 115 1
572 113 122 1
573 114 117 1
574 114 118 1
575 114 125 1
576 114 126 1
577 115 123 1
578 115 124 1
579 116 122 1
580 122 127 1
581 122 131 1
582 123 125 1
583 123 126 1
584 124 128 1
585 124 132 1
586 124 133 1
587 125 127 1
588 125 131 1
589 126 129 1
590 126 134 1
591 126 135 1
592 127 130 1
593 127 132 1
594 127 133 1
595 128 131 1
596 131 136 1
597 131 152 1
598 132 134 1
599 132 135 1
600 133 137 1
601 133 153 1
602 133 154 1
603 134 136 1
604 134 152 1
605 135 138 1
606 135 140 1
607 135 155 1
608 135 156 1
609 136 153 1
610 136 154 1
611 137 152 1
612 152 157 1
613 152 160 1
614 153 155 1
615 153 156 1
616 154 158 1
617 154 159 1
618 154 161 1
619 154 162 1
620 155 157 1
621 155 160 1
622 156 163 1
623 156 164 1
624 157 161 1
625 157 162 1
626 158 160 1
627 159 160 1
628 160 165 1
629 160 166 1
630 161 163 1
631 161 164 1
632 162 167 1
633 162 168 1
634 163 165 1
635 163 166 1
636 165 167 1
637 165 168 1
639 [ angles ]
640 ; ai aj ak funct c0 c1 c2 c3
641 2 1 3 2 ga_9
642 2 1 4 2 ga_9
643 2 1 5 2 ga_10
644 3 1 4 2 ga_9
645 3 1 5 2 ga_10
646 4 1 5 2 ga_10
647 1 5 6 2 ga_12
648 1 5 7 2 ga_12
649 6 5 7 2 ga_12
650 5 7 8 2 ga_29
651 5 7 9 2 ga_18
652 8 7 9 2 ga_32
653 7 9 10 2 ga_31
654 7 9 11 2 ga_30
655 10 9 11 2 ga_17
656 9 11 12 2 ga_12
657 9 11 15 2 ga_12
658 12 11 15 2 ga_12
659 11 12 13 2 ga_14
660 11 12 14 2 ga_14
661 13 12 14 2 ga_14
662 11 15 16 2 ga_29
663 11 15 17 2 ga_18
664 16 15 17 2 ga_32
665 15 17 18 2 ga_30
666 15 17 21 2 ga_30
667 18 17 21 2 ga_20
668 17 18 19 2 ga_12
669 17 18 22 2 ga_12
670 19 18 22 2 ga_12
671 18 19 20 2 ga_12
672 19 20 21 2 ga_12
673 17 21 20 2 ga_12
674 18 22 23 2 ga_29
675 18 22 24 2 ga_18
676 23 22 24 2 ga_32
677 22 24 25 2 ga_31
678 22 24 26 2 ga_30
679 25 24 26 2 ga_17
680 24 26 27 2 ga_12
681 26 27 28 2 ga_29
682 26 27 29 2 ga_18
683 28 27 29 2 ga_32
684 27 29 30 2 ga_31
685 27 29 31 2 ga_30
686 30 29 31 2 ga_17
687 29 31 32 2 ga_12
688 29 31 45 2 ga_12
689 32 31 45 2 ga_12
690 31 32 33 2 ga_14
691 32 33 34 2 ga_26
692 32 33 36 2 ga_26
693 34 33 36 2 ga_26
694 33 34 35 2 ga_24
695 33 34 38 2 ga_26
696 35 34 38 2 ga_24
697 33 36 37 2 ga_24
698 33 36 40 2 ga_26
699 37 36 40 2 ga_24
700 34 38 39 2 ga_24
701 34 38 42 2 ga_26
702 39 38 42 2 ga_24
703 36 40 41 2 ga_24
704 36 40 42 2 ga_26
705 41 40 42 2 ga_24
706 38 42 40 2 ga_26
707 38 42 43 2 ga_26
708 40 42 43 2 ga_26
709 42 43 44 2 ga_11
710 31 45 46 2 ga_29
711 31 45 47 2 ga_18
712 46 45 47 2 ga_32
713 45 47 48 2 ga_31
714 45 47 49 2 ga_30
715 48 47 49 2 ga_17
716 47 49 50 2 ga_12
717 47 49 54 2 ga_12
718 50 49 54 2 ga_12
719 49 50 51 2 ga_14
720 50 51 52 2 ga_21
721 50 51 53 2 ga_21
722 52 51 53 2 ga_37
723 49 54 55 2 ga_29
724 49 54 56 2 ga_18
725 55 54 56 2 ga_32
726 54 56 57 2 ga_31
727 54 56 58 2 ga_30
728 57 56 58 2 ga_17
729 56 58 59 2 ga_12
730 56 58 67 2 ga_12
731 59 58 67 2 ga_12
732 58 59 60 2 ga_14
733 59 60 61 2 ga_14
734 60 61 62 2 ga_14
735 61 62 63 2 ga_14
736 62 63 64 2 ga_10
737 62 63 65 2 ga_10
738 62 63 66 2 ga_10
739 64 63 65 2 ga_9
740 64 63 66 2 ga_9
741 65 63 66 2 ga_9
742 58 67 68 2 ga_29
743 58 67 69 2 ga_18
744 68 67 69 2 ga_32
745 67 69 70 2 ga_31
746 67 69 71 2 ga_30
747 70 69 71 2 ga_17
748 69 71 72 2 ga_12
749 69 71 76 2 ga_12
750 72 71 76 2 ga_12
751 71 72 73 2 ga_14
752 71 72 74 2 ga_14
753 73 72 74 2 ga_14
754 72 73 75 2 ga_14
755 71 76 77 2 ga_29
756 71 76 78 2 ga_18
757 77 76 78 2 ga_32
758 76 78 79 2 ga_30
759 76 78 82 2 ga_30
760 79 78 82 2 ga_20
761 78 79 80 2 ga_12
762 78 79 83 2 ga_12
763 80 79 83 2 ga_12
764 79 80 81 2 ga_12
765 80 81 82 2 ga_12
766 78 82 81 2 ga_12
767 79 83 84 2 ga_29
768 79 83 85 2 ga_18
769 84 83 85 2 ga_32
770 83 85 86 2 ga_31
771 83 85 87 2 ga_30
772 86 85 87 2 ga_17
773 85 87 88 2 ga_12
774 85 87 92 2 ga_12
775 88 87 92 2 ga_12
776 87 88 89 2 ga_14
777 88 89 90 2 ga_21
778 88 89 91 2 ga_21
779 90 89 91 2 ga_37
780 87 92 93 2 ga_29
781 87 92 94 2 ga_18
782 93 92 94 2 ga_32
783 92 94 95 2 ga_31
784 92 94 96 2 ga_30
785 95 94 96 2 ga_17
786 94 96 97 2 ga_12
787 94 96 110 2 ga_12
788 97 96 110 2 ga_12
789 96 97 98 2 ga_14
790 97 98 99 2 ga_26
791 97 98 101 2 ga_26
792 99 98 101 2 ga_26
793 98 99 100 2 ga_24
794 98 99 103 2 ga_26
795 100 99 103 2 ga_24
796 98 101 102 2 ga_24
797 98 101 105 2 ga_26
798 102 101 105 2 ga_24
799 99 103 104 2 ga_24
800 99 103 107 2 ga_26
801 104 103 107 2 ga_24
802 101 105 106 2 ga_24
803 101 105 107 2 ga_26
804 106 105 107 2 ga_24
805 103 107 105 2 ga_26
806 103 107 108 2 ga_26
807 105 107 108 2 ga_26
808 107 108 109 2 ga_11
809 96 110 111 2 ga_29
810 96 110 112 2 ga_18
811 111 110 112 2 ga_32
812 110 112 113 2 ga_31
813 110 112 114 2 ga_30
814 113 112 114 2 ga_17
815 112 114 115 2 ga_12
816 112 114 122 2 ga_12
817 115 114 122 2 ga_12
818 114 115 116 2 ga_14
819 115 116 117 2 ga_36
820 115 116 118 2 ga_36
821 117 116 118 2 ga_6
822 116 117 119 2 ga_6
823 116 118 120 2 ga_6
824 117 119 120 2 ga_6
825 118 120 119 2 ga_6
826 118 120 121 2 ga_35
827 119 120 121 2 ga_35
828 114 122 123 2 ga_29
829 114 122 124 2 ga_18
830 123 122 124 2 ga_32
831 122 124 125 2 ga_31
832 122 124 126 2 ga_30
833 125 124 126 2 ga_17
834 124 126 127 2 ga_12
835 124 126 131 2 ga_12
836 127 126 131 2 ga_12
837 126 127 128 2 ga_14
838 127 128 129 2 ga_15
839 128 129 130 2 ga_3
840 126 131 132 2 ga_29
841 126 131 133 2 ga_18
842 132 131 133 2 ga_32
843 131 133 134 2 ga_31
844 131 133 135 2 ga_30
845 134 133 135 2 ga_17
846 133 135 136 2 ga_12
847 133 135 152 2 ga_12
848 136 135 152 2 ga_12
849 135 136 137 2 ga_14
850 136 137 138 2 ga_36
851 136 137 140 2 ga_36
852 138 137 140 2 ga_6
853 137 138 139 2 ga_35
854 137 138 141 2 ga_6
855 139 138 141 2 ga_35
856 137 140 143 2 ga_6
857 137 140 144 2 ga_38
858 143 140 144 2 ga_26
859 138 141 142 2 ga_35
860 138 141 143 2 ga_6
861 142 141 143 2 ga_35
862 140 143 141 2 ga_6
863 140 143 146 2 ga_26
864 141 143 146 2 ga_38
865 140 144 145 2 ga_24
866 140 144 148 2 ga_26
867 145 144 148 2 ga_24
868 143 146 147 2 ga_24
869 143 146 150 2 ga_26
870 147 146 150 2 ga_24
871 144 148 149 2 ga_24
872 144 148 150 2 ga_26
873 149 148 150 2 ga_24
874 146 150 148 2 ga_26
875 146 150 151 2 ga_24
876 148 150 151 2 ga_24
877 135 152 153 2 ga_29
878 135 152 154 2 ga_18
879 153 152 154 2 ga_32
880 152 154 155 2 ga_31
881 152 154 156 2 ga_30
882 155 154 156 2 ga_17
883 154 156 157 2 ga_12
884 154 156 160 2 ga_12
885 157 156 160 2 ga_12
886 156 157 158 2 ga_14
887 156 157 159 2 ga_14
888 158 157 159 2 ga_14
889 156 160 161 2 ga_29
890 156 160 162 2 ga_18
891 161 160 162 2 ga_32
892 160 162 163 2 ga_31
893 160 162 164 2 ga_30
894 163 162 164 2 ga_17
895 162 164 165 2 ga_12
896 162 164 166 2 ga_12
897 165 164 166 2 ga_12
898 164 166 167 2 ga_21
899 164 166 168 2 ga_21
900 167 166 168 2 ga_37
902 [ dihedrals ]
903 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
904 2 1 5 7 1 gd_19
905 1 5 7 9 1 gd_20
906 5 7 9 11 1 gd_4
907 7 9 11 15 1 gd_19
908 9 11 12 13 1 gd_17
909 9 11 15 17 1 gd_20
910 11 15 17 18 1 gd_4
911 15 17 18 22 1 gd_19
912 18 17 21 20 1 gd_19
913 17 18 19 20 1 gd_17
914 17 18 22 24 1 gd_20
915 18 19 20 21 1 gd_17
916 19 20 21 17 1 gd_17
917 18 22 24 26 1 gd_4
918 22 24 26 27 1 gd_19
919 24 26 27 29 1 gd_20
920 26 27 29 31 1 gd_4
921 27 29 31 45 1 gd_19
922 29 31 32 33 1 gd_17
923 29 31 45 47 1 gd_20
924 31 32 33 34 1 gd_20
925 38 42 43 44 1 gd_2
926 31 45 47 49 1 gd_4
927 45 47 49 54 1 gd_19
928 47 49 50 51 1 gd_17
929 47 49 54 56 1 gd_20
930 49 50 51 52 1 gd_20
931 49 54 56 58 1 gd_4
932 54 56 58 67 1 gd_19
933 56 58 59 60 1 gd_17
934 56 58 67 69 1 gd_20
935 58 59 60 61 1 gd_17
936 59 60 61 62 1 gd_17
937 60 61 62 63 1 gd_17
938 61 62 63 64 1 gd_14
939 58 67 69 71 1 gd_4
940 67 69 71 76 1 gd_19
941 69 71 72 73 1 gd_17
942 69 71 76 78 1 gd_20
943 71 72 73 75 1 gd_17
944 71 76 78 79 1 gd_4
945 76 78 79 83 1 gd_19
946 79 78 82 81 1 gd_19
947 78 79 80 81 1 gd_17
948 78 79 83 85 1 gd_20
949 79 80 81 82 1 gd_17
950 80 81 82 78 1 gd_17
951 79 83 85 87 1 gd_4
952 83 85 87 92 1 gd_19
953 85 87 88 89 1 gd_17
954 85 87 92 94 1 gd_20
955 87 88 89 90 1 gd_20
956 87 92 94 96 1 gd_4
957 92 94 96 110 1 gd_19
958 94 96 97 98 1 gd_17
959 94 96 110 112 1 gd_20
960 96 97 98 99 1 gd_20
961 103 107 108 109 1 gd_2
962 96 110 112 114 1 gd_4
963 110 112 114 122 1 gd_19
964 112 114 115 116 1 gd_17
965 112 114 122 124 1 gd_20
966 114 115 116 117 1 gd_20
967 114 122 124 126 1 gd_4
968 122 124 126 131 1 gd_19
969 124 126 127 128 1 gd_17
970 124 126 131 133 1 gd_20
971 126 127 128 129 1 gd_17
972 127 128 129 130 1 gd_13
973 126 131 133 135 1 gd_4
974 131 133 135 152 1 gd_19
975 133 135 136 137 1 gd_17
976 133 135 152 154 1 gd_20
977 135 136 137 140 1 gd_20
978 135 152 154 156 1 gd_4
979 152 154 156 160 1 gd_19
980 154 156 157 158 1 gd_17
981 154 156 160 162 1 gd_20
982 156 160 162 164 1 gd_4
983 160 162 164 166 1 gd_19
984 162 164 166 168 1 gd_20
986 [ dihedrals ]
987 ; ai aj ak al funct c0 c1 c2 c3
988 5 1 7 6 2 gi_2
989 7 5 9 8 2 gi_1
990 9 7 11 10 2 gi_1
991 11 9 15 12 2 gi_2
992 11 13 14 12 2 gi_2
993 15 11 17 16 2 gi_1
994 17 15 18 21 2 gi_1
995 18 17 22 19 2 gi_2
996 22 18 24 23 2 gi_1
997 24 22 26 25 2 gi_1
998 27 26 29 28 2 gi_1
999 29 27 31 30 2 gi_1
1000 31 29 45 32 2 gi_2
1001 32 36 34 33 2 gi_1
1002 33 34 38 42 2 gi_1
1003 33 36 40 42 2 gi_1
1004 34 33 38 35 2 gi_1
1005 34 33 36 40 2 gi_1
1006 34 38 42 40 2 gi_1
1007 36 33 40 37 2 gi_1
1008 36 33 34 38 2 gi_1
1009 36 40 42 38 2 gi_1
1010 38 42 34 39 2 gi_1
1011 40 42 36 41 2 gi_1
1012 42 38 40 43 2 gi_1
1013 45 31 47 46 2 gi_1
1014 47 45 49 48 2 gi_1
1015 49 47 54 50 2 gi_2
1016 50 53 52 51 2 gi_1
1017 54 49 56 55 2 gi_1
1018 56 54 58 57 2 gi_1
1019 58 56 67 59 2 gi_2
1020 67 58 69 68 2 gi_1
1021 69 67 71 70 2 gi_1
1022 71 69 76 72 2 gi_2
1023 71 74 73 72 2 gi_2
1024 76 71 78 77 2 gi_1
1025 78 76 79 82 2 gi_1
1026 79 78 83 80 2 gi_2
1027 83 79 85 84 2 gi_1
1028 85 83 87 86 2 gi_1
1029 87 85 92 88 2 gi_2
1030 88 91 90 89 2 gi_1
1031 92 87 94 93 2 gi_1
1032 94 92 96 95 2 gi_1
1033 96 94 110 97 2 gi_2
1034 97 101 99 98 2 gi_1
1035 98 99 103 107 2 gi_1
1036 98 101 105 107 2 gi_1
1037 99 98 103 100 2 gi_1
1038 99 98 101 105 2 gi_1
1039 99 103 107 105 2 gi_1
1040 101 98 105 102 2 gi_1
1041 101 98 99 103 2 gi_1
1042 101 105 107 103 2 gi_1
1043 103 107 99 104 2 gi_1
1044 105 107 101 106 2 gi_1
1045 107 103 105 108 2 gi_1
1046 110 96 112 111 2 gi_1
1047 112 110 114 113 2 gi_1
1048 114 112 122 115 2 gi_2
1049 115 118 117 116 2 gi_1
1050 116 118 120 119 2 gi_1
1051 116 117 119 120 2 gi_1
1052 117 119 120 118 2 gi_1
1053 117 116 118 120 2 gi_1
1054 118 116 117 119 2 gi_1
1055 120 118 119 121 2 gi_1
1056 122 114 124 123 2 gi_1
1057 124 122 126 125 2 gi_1
1058 126 124 131 127 2 gi_2
1059 131 126 133 132 2 gi_1
1060 133 131 135 134 2 gi_1
1061 135 133 152 136 2 gi_2
1062 136 140 138 137 2 gi_1
1063 137 144 143 140 2 gi_1
1064 137 140 143 141 2 gi_1
1065 137 138 141 143 2 gi_1
1066 138 137 141 139 2 gi_1
1067 138 141 143 140 2 gi_1
1068 138 137 140 143 2 gi_1
1069 140 137 138 141 2 gi_1
1070 140 143 146 150 2 gi_1
1071 140 144 148 150 2 gi_1
1072 141 138 143 142 2 gi_1
1073 141 146 140 143 2 gi_1
1074 143 140 144 148 2 gi_1
1075 143 146 150 148 2 gi_1
1076 144 140 148 145 2 gi_1
1077 144 140 143 146 2 gi_1
1078 144 148 150 146 2 gi_1
1079 146 143 150 147 2 gi_1
1080 148 144 150 149 2 gi_1
1081 150 146 148 151 2 gi_1
1082 152 135 154 153 2 gi_1
1083 154 152 156 155 2 gi_1
1084 156 154 160 157 2 gi_2
1085 156 158 159 157 2 gi_2
1086 160 156 162 161 2 gi_1
1087 162 160 164 163 2 gi_1
1088 164 162 166 165 2 gi_2
1089 166 164 168 167 2 gi_1
1091 ; Include Position restraint file
1092 #ifdef POSRES
1093 #include "posre.itp"
1094 #endif
1096 ; Include water topology
1097 #include "gromos43a1.ff/spc.itp"
1099 #ifdef POSRES_WATER
1100 ; Position restraint for each water oxygen
1101 [ position_restraints ]
1102 ; i funct fcx fcy fcz
1103 1 1 1000 1000 1000
1104 #endif
1106 ; Include topology for ions
1107 #include "gromos43a1.ff/ions.itp"
1109 [ system ]
1110 ; Name
1111 Protein (third fragment of regressiontests/complex/aminoacids.gro)
1113 [ molecules ]
1114 ; Compound #mols
1115 Protein 1
1116 ]]></String>
1117 </File>
1118 </OutputFiles>
1119 </ReferenceData>