[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos43a1_Pdb2gmxTest_ProducesMatchingTopology_8.xml
| blob | c578ea650448914a8c3b4a8a138410c259b74d89 |
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 (first fragment of regressiontests/complex/aminoacids.gro)</String>
8 <Int Name="Number of atoms">165</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 2 ALA rtp ALA q +1.0
33 1 NL 2 ALA N 1 0.129 14.0067
34 2 H 2 ALA H1 1 0.248 1.008
35 3 H 2 ALA H2 1 0.248 1.008
36 4 H 2 ALA H3 1 0.248 1.008
37 5 CH1 2 ALA CA 2 0.127 13.019
38 6 CH3 2 ALA CB 2 0 15.035
39 7 C 2 ALA C 3 0.38 12.011
40 8 O 2 ALA O 3 -0.38 15.9994 ; qtot 1
41 ; residue 3 CYS rtp CYSH q 0.0
42 9 N 3 CYS N 4 -0.28 14.0067
43 10 H 3 CYS H 4 0.28 1.008
44 11 CH1 3 CYS CA 5 0 13.019
45 12 CH2 3 CYS CB 5 0 14.027
46 13 S 3 CYS SG 6 -0.064 32.06
47 14 H 3 CYS HG 6 0.064 1.008
48 15 C 3 CYS C 7 0.38 12.011
49 16 O 3 CYS O 7 -0.38 15.9994 ; qtot 1
50 ; residue 4 ASP rtp ASP q -1.0
51 17 N 4 ASP N 8 -0.28 14.0067
52 18 H 4 ASP H 8 0.28 1.008
53 19 CH1 4 ASP CA 9 0 13.019
54 20 CH2 4 ASP CB 9 0 14.027
55 21 C 4 ASP CG 10 0.27 12.011
56 22 OM 4 ASP OD1 10 -0.635 15.9994
57 23 OM 4 ASP OD2 10 -0.635 15.9994
58 24 C 4 ASP C 11 0.38 12.011
59 25 O 4 ASP O 11 -0.38 15.9994 ; qtot 0
60 ; residue 5 GLU rtp GLU q -1.0
61 26 N 5 GLU N 12 -0.28 14.0067
62 27 H 5 GLU H 12 0.28 1.008
63 28 CH1 5 GLU CA 13 0 13.019
64 29 CH2 5 GLU CB 13 0 14.027
65 30 CH2 5 GLU CG 13 0 14.027
66 31 C 5 GLU CD 14 0.27 12.011
67 32 OM 5 GLU OE1 14 -0.635 15.9994
68 33 OM 5 GLU OE2 14 -0.635 15.9994
69 34 C 5 GLU C 15 0.38 12.011
70 35 O 5 GLU O 15 -0.38 15.9994 ; qtot -1
71 ; residue 6 PHE rtp PHE q 0.0
72 36 N 6 PHE N 16 -0.28 14.0067
73 37 H 6 PHE H 16 0.28 1.008
74 38 CH1 6 PHE CA 17 0 13.019
75 39 CH2 6 PHE CB 17 0 14.027
76 40 C 6 PHE CG 17 0 12.011
77 41 C 6 PHE CD1 18 -0.1 12.011
78 42 HC 6 PHE HD1 18 0.1 1.008
79 43 C 6 PHE CD2 19 -0.1 12.011
80 44 HC 6 PHE HD2 19 0.1 1.008
81 45 C 6 PHE CE1 20 -0.1 12.011
82 46 HC 6 PHE HE1 20 0.1 1.008
83 47 C 6 PHE CE2 21 -0.1 12.011
84 48 HC 6 PHE HE2 21 0.1 1.008
85 49 C 6 PHE CZ 22 -0.1 12.011
86 50 HC 6 PHE HZ 22 0.1 1.008
87 51 C 6 PHE C 23 0.38 12.011
88 52 O 6 PHE O 23 -0.38 15.9994 ; qtot -1
89 ; residue 7 GLY rtp GLY q 0.0
90 53 N 7 GLY N 24 -0.28 14.0067
91 54 H 7 GLY H 24 0.28 1.008
92 55 CH2 7 GLY CA 25 0 14.027
93 56 C 7 GLY C 26 0.38 12.011
94 57 O 7 GLY O 26 -0.38 15.9994 ; qtot -1
95 ; residue 8 HIS rtp HISB q 0.0
96 58 N 8 HIS N 27 -0.28 14.0067
97 59 H 8 HIS H 27 0.28 1.008
98 60 CH1 8 HIS CA 28 0 13.019
99 61 CH2 8 HIS CB 28 0 14.027
100 62 C 8 HIS CG 29 0.13 12.011
101 63 NR 8 HIS ND1 29 -0.58 14.0067
102 64 CR1 8 HIS CD2 29 0 13.019
103 65 CR1 8 HIS CE1 29 0.26 13.019
104 66 NR 8 HIS NE2 29 0 14.0067
105 67 H 8 HIS HE2 29 0.19 1.008
106 68 C 8 HIS C 30 0.38 12.011
107 69 O 8 HIS O 30 -0.38 15.9994 ; qtot -1
108 ; residue 9 ILE rtp ILE q 0.0
109 70 N 9 ILE N 31 -0.28 14.0067
110 71 H 9 ILE H 31 0.28 1.008
111 72 CH1 9 ILE CA 32 0 13.019
112 73 CH1 9 ILE CB 33 0 13.019
113 74 CH2 9 ILE CG1 33 0 14.027
114 75 CH3 9 ILE CG2 33 0 15.035
115 76 CH3 9 ILE CD 33 0 15.035
116 77 C 9 ILE C 34 0.38 12.011
117 78 O 9 ILE O 34 -0.38 15.9994 ; qtot -1
118 ; residue 10 LYS rtp LYSH q +1.0
119 79 N 10 LYS N 35 -0.28 14.0067
120 80 H 10 LYS H 35 0.28 1.008
121 81 CH1 10 LYS CA 36 0 13.019
122 82 CH2 10 LYS CB 36 0 14.027
123 83 CH2 10 LYS CG 37 0 14.027
124 84 CH2 10 LYS CD 37 0 14.027
125 85 CH2 10 LYS CE 38 0.127 14.027
126 86 NL 10 LYS NZ 38 0.129 14.0067
127 87 H 10 LYS HZ1 38 0.248 1.008
128 88 H 10 LYS HZ2 38 0.248 1.008
129 89 H 10 LYS HZ3 38 0.248 1.008
130 90 C 10 LYS C 39 0.38 12.011
131 91 O 10 LYS O 39 -0.38 15.9994 ; qtot 0
132 ; residue 11 LEU rtp LEU q 0.0
133 92 N 11 LEU N 40 -0.28 14.0067
134 93 H 11 LEU H 40 0.28 1.008
135 94 CH1 11 LEU CA 41 0 13.019
136 95 CH2 11 LEU CB 41 0 14.027
137 96 CH1 11 LEU CG 42 0 13.019
138 97 CH3 11 LEU CD1 42 0 15.035
139 98 CH3 11 LEU CD2 42 0 15.035
140 99 C 11 LEU C 43 0.38 12.011
141 100 O 11 LEU O 43 -0.38 15.9994 ; qtot 0
142 ; residue 12 MET rtp MET q 0.0
143 101 N 12 MET N 44 -0.28 14.0067
144 102 H 12 MET H 44 0.28 1.008
145 103 CH1 12 MET CA 45 0 13.019
146 104 CH2 12 MET CB 45 0 14.027
147 105 CH2 12 MET CG 45 0 14.027
148 106 S 12 MET SD 46 0 32.06
149 107 CH3 12 MET CE 46 0 15.035
150 108 C 12 MET C 47 0.38 12.011
151 109 O 12 MET O 47 -0.38 15.9994 ; qtot 0
152 ; residue 13 ASN rtp ASN q 0.0
153 110 N 13 ASN N 48 -0.28 14.0067
154 111 H 13 ASN H 48 0.28 1.008
155 112 CH1 13 ASN CA 49 0 13.019
156 113 CH2 13 ASN CB 49 0 14.027
157 114 C 13 ASN CG 50 0.38 12.011
158 115 O 13 ASN OD1 50 -0.38 15.9994
159 116 NT 13 ASN ND2 51 -0.83 14.0067
160 117 H 13 ASN HD21 51 0.415 1.008
161 118 H 13 ASN HD22 51 0.415 1.008
162 119 C 13 ASN C 52 0.38 12.011
163 120 O 13 ASN O 52 -0.38 15.9994 ; qtot 0
164 ; residue 14 PRO rtp PRO q 0.0
165 121 N 14 PRO N 53 0 14.0067
166 122 CH1 14 PRO CA 54 0 13.019
167 123 CH2 14 PRO CB 54 0 14.027
168 124 CH2 14 PRO CG 55 0 14.027
169 125 CH2 14 PRO CD 55 0 14.027
170 126 C 14 PRO C 56 0.38 12.011
171 127 O 14 PRO O 56 -0.38 15.9994 ; qtot 0
172 ; residue 15 GLN rtp GLN q 0.0
173 128 N 15 GLN N 57 -0.28 14.0067
174 129 H 15 GLN H 57 0.28 1.008
175 130 CH1 15 GLN CA 58 0 13.019
176 131 CH2 15 GLN CB 58 0 14.027
177 132 CH2 15 GLN CG 58 0 14.027
178 133 C 15 GLN CD 59 0.38 12.011
179 134 O 15 GLN OE1 59 -0.38 15.9994
180 135 NT 15 GLN NE2 60 -0.83 14.0067
181 136 H 15 GLN HE21 60 0.415 1.008
182 137 H 15 GLN HE22 60 0.415 1.008
183 138 C 15 GLN C 61 0.38 12.011
184 139 O 15 GLN O 61 -0.38 15.9994 ; qtot 0
185 ; residue 16 ARG rtp ARG q +1.0
186 140 N 16 ARG N 62 -0.28 14.0067
187 141 H 16 ARG H 62 0.28 1.008
188 142 CH1 16 ARG CA 63 0 13.019
189 143 CH2 16 ARG CB 63 0 14.027
190 144 CH2 16 ARG CG 63 0 14.027
191 145 CH2 16 ARG CD 64 0.09 14.027
192 146 NE 16 ARG NE 64 -0.11 14.0067
193 147 H 16 ARG HE 64 0.24 1.008
194 148 C 16 ARG CZ 64 0.34 12.011
195 149 NZ 16 ARG NH1 64 -0.26 14.0067
196 150 H 16 ARG HH11 64 0.24 1.008
197 151 H 16 ARG HH12 64 0.24 1.008
198 152 NZ 16 ARG NH2 64 -0.26 14.0067
199 153 H 16 ARG HH21 64 0.24 1.008
200 154 H 16 ARG HH22 64 0.24 1.008
201 155 C 16 ARG C 65 0.38 12.011
202 156 O 16 ARG O 65 -0.38 15.9994 ; qtot 1
203 ; residue 17 SER rtp SER q -1.0
204 157 N 17 SER N 66 -0.28 14.0067
205 158 H 17 SER H 66 0.28 1.008
206 159 CH1 17 SER CA 67 0 13.019
207 160 CH2 17 SER CB 68 0.15 14.027
208 161 OA 17 SER OG 68 -0.548 15.9994
209 162 H 17 SER HG 68 0.398 1.008
210 163 C 17 SER C 69 0.27 12.011
211 164 OM 17 SER O1 69 -0.635 15.9994
212 165 OM 17 SER O2 69 -0.635 15.9994 ; qtot 0
214 [ bonds ]
215 ; ai aj funct c0 c1 c2 c3
216 1 2 2 gb_2
217 1 3 2 gb_2
218 1 4 2 gb_2
219 1 5 2 gb_20
220 5 6 2 gb_26
221 5 7 2 gb_26
222 7 8 2 gb_4
223 7 9 2 gb_9
224 9 10 2 gb_2
225 9 11 2 gb_20
226 11 12 2 gb_26
227 11 15 2 gb_26
228 12 13 2 gb_30
229 13 14 2 gb_7
230 15 16 2 gb_4
231 15 17 2 gb_9
232 17 18 2 gb_2
233 17 19 2 gb_20
234 19 20 2 gb_26
235 19 24 2 gb_26
236 20 21 2 gb_26
237 21 22 2 gb_5
238 21 23 2 gb_5
239 24 25 2 gb_4
240 24 26 2 gb_9
241 26 27 2 gb_2
242 26 28 2 gb_20
243 28 29 2 gb_26
244 28 34 2 gb_26
245 29 30 2 gb_26
246 30 31 2 gb_26
247 31 32 2 gb_5
248 31 33 2 gb_5
249 34 35 2 gb_4
250 34 36 2 gb_9
251 36 37 2 gb_2
252 36 38 2 gb_20
253 38 39 2 gb_26
254 38 51 2 gb_26
255 39 40 2 gb_26
256 40 41 2 gb_15
257 40 43 2 gb_15
258 41 42 2 gb_3
259 41 45 2 gb_15
260 43 44 2 gb_3
261 43 47 2 gb_15
262 45 46 2 gb_3
263 45 49 2 gb_15
264 47 48 2 gb_3
265 47 49 2 gb_15
266 49 50 2 gb_3
267 51 52 2 gb_4
268 51 53 2 gb_9
269 53 54 2 gb_2
270 53 55 2 gb_20
271 55 56 2 gb_26
272 56 57 2 gb_4
273 56 58 2 gb_9
274 58 59 2 gb_2
275 58 60 2 gb_20
276 60 61 2 gb_26
277 60 68 2 gb_26
278 61 62 2 gb_26
279 62 63 2 gb_9
280 62 64 2 gb_9
281 63 65 2 gb_9
282 64 66 2 gb_9
283 65 66 2 gb_9
284 66 67 2 gb_2
285 68 69 2 gb_4
286 68 70 2 gb_9
287 70 71 2 gb_2
288 70 72 2 gb_20
289 72 73 2 gb_26
290 72 77 2 gb_26
291 73 74 2 gb_26
292 73 75 2 gb_26
293 74 76 2 gb_26
294 77 78 2 gb_4
295 77 79 2 gb_9
296 79 80 2 gb_2
297 79 81 2 gb_20
298 81 82 2 gb_26
299 81 90 2 gb_26
300 82 83 2 gb_26
301 83 84 2 gb_26
302 84 85 2 gb_26
303 85 86 2 gb_20
304 86 87 2 gb_2
305 86 88 2 gb_2
306 86 89 2 gb_2
307 90 91 2 gb_4
308 90 92 2 gb_9
309 92 93 2 gb_2
310 92 94 2 gb_20
311 94 95 2 gb_26
312 94 99 2 gb_26
313 95 96 2 gb_26
314 96 97 2 gb_26
315 96 98 2 gb_26
316 99 100 2 gb_4
317 99 101 2 gb_9
318 101 102 2 gb_2
319 101 103 2 gb_20
320 103 104 2 gb_26
321 103 108 2 gb_26
322 104 105 2 gb_26
323 105 106 2 gb_30
324 106 107 2 gb_29
325 108 109 2 gb_4
326 108 110 2 gb_9
327 110 111 2 gb_2
328 110 112 2 gb_20
329 112 113 2 gb_26
330 112 119 2 gb_26
331 113 114 2 gb_26
332 114 115 2 gb_4
333 114 116 2 gb_8
334 116 117 2 gb_2
335 116 118 2 gb_2
336 119 120 2 gb_4
337 119 121 2 gb_9
338 121 122 2 gb_20
339 121 125 2 gb_20
340 122 123 2 gb_26
341 122 126 2 gb_26
342 123 124 2 gb_26
343 124 125 2 gb_26
344 126 127 2 gb_4
345 126 128 2 gb_9
346 128 129 2 gb_2
347 128 130 2 gb_20
348 130 131 2 gb_26
349 130 138 2 gb_26
350 131 132 2 gb_26
351 132 133 2 gb_26
352 133 134 2 gb_4
353 133 135 2 gb_8
354 135 136 2 gb_2
355 135 137 2 gb_2
356 138 139 2 gb_4
357 138 140 2 gb_9
358 140 141 2 gb_2
359 140 142 2 gb_20
360 142 143 2 gb_26
361 142 155 2 gb_26
362 143 144 2 gb_26
363 144 145 2 gb_26
364 145 146 2 gb_20
365 146 147 2 gb_2
366 146 148 2 gb_10
367 148 149 2 gb_10
368 148 152 2 gb_10
369 149 150 2 gb_2
370 149 151 2 gb_2
371 152 153 2 gb_2
372 152 154 2 gb_2
373 155 156 2 gb_4
374 155 157 2 gb_9
375 157 158 2 gb_2
376 157 159 2 gb_20
377 159 160 2 gb_26
378 159 163 2 gb_26
379 160 161 2 gb_17
380 161 162 2 gb_1
381 163 164 2 gb_5
382 163 165 2 gb_5
384 [ pairs ]
385 ; ai aj funct c0 c1 c2 c3
386 1 8 1
387 1 9 1
388 2 6 1
389 2 7 1
390 3 6 1
391 3 7 1
392 4 6 1
393 4 7 1
394 5 10 1
395 5 11 1
396 6 8 1
397 6 9 1
398 7 12 1
399 7 15 1
400 8 10 1
401 8 11 1
402 9 13 1
403 9 16 1
404 9 17 1
405 10 12 1
406 10 15 1
407 11 14 1
408 11 18 1
409 11 19 1
410 12 16 1
411 12 17 1
412 13 15 1
413 15 20 1
414 15 24 1
415 16 18 1
416 16 19 1
417 17 21 1
418 17 25 1
419 17 26 1
420 18 20 1
421 18 24 1
422 19 22 1
423 19 23 1
424 19 27 1
425 19 28 1
426 20 25 1
427 20 26 1
428 21 24 1
429 24 29 1
430 24 34 1
431 25 27 1
432 25 28 1
433 26 30 1
434 26 35 1
435 26 36 1
436 27 29 1
437 27 34 1
438 28 31 1
439 28 37 1
440 28 38 1
441 29 32 1
442 29 33 1
443 29 35 1
444 29 36 1
445 30 34 1
446 34 39 1
447 34 51 1
448 35 37 1
449 35 38 1
450 36 40 1
451 36 52 1
452 36 53 1
453 37 39 1
454 37 51 1
455 38 41 1
456 38 43 1
457 38 54 1
458 38 55 1
459 39 52 1
460 39 53 1
461 40 51 1
462 51 56 1
463 52 54 1
464 52 55 1
465 53 57 1
466 53 58 1
467 54 56 1
468 55 59 1
469 55 60 1
470 56 61 1
471 56 68 1
472 57 59 1
473 57 60 1
474 58 62 1
475 58 69 1
476 58 70 1
477 59 61 1
478 59 68 1
479 60 63 1
480 60 64 1
481 60 71 1
482 60 72 1
483 61 69 1
484 61 70 1
485 62 68 1
486 68 73 1
487 68 77 1
488 69 71 1
489 69 72 1
490 70 74 1
491 70 75 1
492 70 78 1
493 70 79 1
494 71 73 1
495 71 77 1
496 72 76 1
497 72 80 1
498 72 81 1
499 73 78 1
500 73 79 1
501 74 77 1
502 75 76 1
503 75 77 1
504 77 82 1
505 77 90 1
506 78 80 1
507 78 81 1
508 79 83 1
509 79 91 1
510 79 92 1
511 80 82 1
512 80 90 1
513 81 84 1
514 81 93 1
515 81 94 1
516 82 85 1
517 82 91 1
518 82 92 1
519 83 86 1
520 83 90 1
521 84 87 1
522 84 88 1
523 84 89 1
524 90 95 1
525 90 99 1
526 91 93 1
527 91 94 1
528 92 96 1
529 92 100 1
530 92 101 1
531 93 95 1
532 93 99 1
533 94 97 1
534 94 98 1
535 94 102 1
536 94 103 1
537 95 100 1
538 95 101 1
539 96 99 1
540 99 104 1
541 99 108 1
542 100 102 1
543 100 103 1
544 101 105 1
545 101 109 1
546 101 110 1
547 102 104 1
548 102 108 1
549 103 106 1
550 103 111 1
551 103 112 1
552 104 107 1
553 104 109 1
554 104 110 1
555 105 108 1
556 108 113 1
557 108 119 1
558 109 111 1
559 109 112 1
560 110 114 1
561 110 120 1
562 110 121 1
563 111 113 1
564 111 119 1
565 112 115 1
566 112 116 1
567 112 122 1
568 112 125 1
569 113 117 1
570 113 118 1
571 113 120 1
572 113 121 1
573 114 119 1
574 115 117 1
575 115 118 1
576 119 123 1
577 119 124 1
578 119 126 1
579 120 122 1
580 120 125 1
581 121 127 1
582 121 128 1
583 122 129 1
584 122 130 1
585 123 127 1
586 123 128 1
587 124 126 1
588 125 126 1
589 126 131 1
590 126 138 1
591 127 129 1
592 127 130 1
593 128 132 1
594 128 139 1
595 128 140 1
596 129 131 1
597 129 138 1
598 130 133 1
599 130 141 1
600 130 142 1
601 131 134 1
602 131 135 1
603 131 139 1
604 131 140 1
605 132 136 1
606 132 137 1
607 132 138 1
608 134 136 1
609 134 137 1
610 138 143 1
611 138 155 1
612 139 141 1
613 139 142 1
614 140 144 1
615 140 156 1
616 140 157 1
617 141 143 1
618 141 155 1
619 142 145 1
620 142 158 1
621 142 159 1
622 143 146 1
623 143 156 1
624 143 157 1
625 144 147 1
626 144 148 1
627 144 155 1
628 145 149 1
629 145 152 1
630 146 150 1
631 146 151 1
632 146 153 1
633 146 154 1
634 147 149 1
635 147 152 1
636 149 153 1
637 149 154 1
638 150 152 1
639 151 152 1
640 155 160 1
641 155 163 1
642 156 158 1
643 156 159 1
644 157 161 1
645 157 164 1
646 157 165 1
647 158 160 1
648 158 163 1
649 159 162 1
650 160 164 1
651 160 165 1
652 161 163 1
654 [ angles ]
655 ; ai aj ak funct c0 c1 c2 c3
656 2 1 3 2 ga_9
657 2 1 4 2 ga_9
658 2 1 5 2 ga_10
659 3 1 4 2 ga_9
660 3 1 5 2 ga_10
661 4 1 5 2 ga_10
662 1 5 6 2 ga_12
663 1 5 7 2 ga_12
664 6 5 7 2 ga_12
665 5 7 8 2 ga_29
666 5 7 9 2 ga_18
667 8 7 9 2 ga_32
668 7 9 10 2 ga_31
669 7 9 11 2 ga_30
670 10 9 11 2 ga_17
671 9 11 12 2 ga_12
672 9 11 15 2 ga_12
673 12 11 15 2 ga_12
674 11 12 13 2 ga_15
675 12 13 14 2 ga_2
676 11 15 16 2 ga_29
677 11 15 17 2 ga_18
678 16 15 17 2 ga_32
679 15 17 18 2 ga_31
680 15 17 19 2 ga_30
681 18 17 19 2 ga_17
682 17 19 20 2 ga_12
683 17 19 24 2 ga_12
684 20 19 24 2 ga_12
685 19 20 21 2 ga_14
686 20 21 22 2 ga_21
687 20 21 23 2 ga_21
688 22 21 23 2 ga_37
689 19 24 25 2 ga_29
690 19 24 26 2 ga_18
691 25 24 26 2 ga_32
692 24 26 27 2 ga_31
693 24 26 28 2 ga_30
694 27 26 28 2 ga_17
695 26 28 29 2 ga_12
696 26 28 34 2 ga_12
697 29 28 34 2 ga_12
698 28 29 30 2 ga_14
699 29 30 31 2 ga_14
700 30 31 32 2 ga_21
701 30 31 33 2 ga_21
702 32 31 33 2 ga_37
703 28 34 35 2 ga_29
704 28 34 36 2 ga_18
705 35 34 36 2 ga_32
706 34 36 37 2 ga_31
707 34 36 38 2 ga_30
708 37 36 38 2 ga_17
709 36 38 39 2 ga_12
710 36 38 51 2 ga_12
711 39 38 51 2 ga_12
712 38 39 40 2 ga_14
713 39 40 41 2 ga_26
714 39 40 43 2 ga_26
715 41 40 43 2 ga_26
716 40 41 42 2 ga_24
717 40 41 45 2 ga_26
718 42 41 45 2 ga_24
719 40 43 44 2 ga_24
720 40 43 47 2 ga_26
721 44 43 47 2 ga_24
722 41 45 46 2 ga_24
723 41 45 49 2 ga_26
724 46 45 49 2 ga_24
725 43 47 48 2 ga_24
726 43 47 49 2 ga_26
727 48 47 49 2 ga_24
728 45 49 47 2 ga_26
729 45 49 50 2 ga_24
730 47 49 50 2 ga_24
731 38 51 52 2 ga_29
732 38 51 53 2 ga_18
733 52 51 53 2 ga_32
734 51 53 54 2 ga_31
735 51 53 55 2 ga_30
736 54 53 55 2 ga_17
737 53 55 56 2 ga_12
738 55 56 57 2 ga_29
739 55 56 58 2 ga_18
740 57 56 58 2 ga_32
741 56 58 59 2 ga_31
742 56 58 60 2 ga_30
743 59 58 60 2 ga_17
744 58 60 61 2 ga_12
745 58 60 68 2 ga_12
746 61 60 68 2 ga_12
747 60 61 62 2 ga_14
748 61 62 63 2 ga_36
749 61 62 64 2 ga_36
750 63 62 64 2 ga_6
751 62 63 65 2 ga_6
752 62 64 66 2 ga_6
753 63 65 66 2 ga_6
754 64 66 65 2 ga_6
755 64 66 67 2 ga_35
756 65 66 67 2 ga_35
757 60 68 69 2 ga_29
758 60 68 70 2 ga_18
759 69 68 70 2 ga_32
760 68 70 71 2 ga_31
761 68 70 72 2 ga_30
762 71 70 72 2 ga_17
763 70 72 73 2 ga_12
764 70 72 77 2 ga_12
765 73 72 77 2 ga_12
766 72 73 74 2 ga_14
767 72 73 75 2 ga_14
768 74 73 75 2 ga_14
769 73 74 76 2 ga_14
770 72 77 78 2 ga_29
771 72 77 79 2 ga_18
772 78 77 79 2 ga_32
773 77 79 80 2 ga_31
774 77 79 81 2 ga_30
775 80 79 81 2 ga_17
776 79 81 82 2 ga_12
777 79 81 90 2 ga_12
778 82 81 90 2 ga_12
779 81 82 83 2 ga_14
780 82 83 84 2 ga_14
781 83 84 85 2 ga_14
782 84 85 86 2 ga_14
783 85 86 87 2 ga_10
784 85 86 88 2 ga_10
785 85 86 89 2 ga_10
786 87 86 88 2 ga_9
787 87 86 89 2 ga_9
788 88 86 89 2 ga_9
789 81 90 91 2 ga_29
790 81 90 92 2 ga_18
791 91 90 92 2 ga_32
792 90 92 93 2 ga_31
793 90 92 94 2 ga_30
794 93 92 94 2 ga_17
795 92 94 95 2 ga_12
796 92 94 99 2 ga_12
797 95 94 99 2 ga_12
798 94 95 96 2 ga_14
799 95 96 97 2 ga_14
800 95 96 98 2 ga_14
801 97 96 98 2 ga_14
802 94 99 100 2 ga_29
803 94 99 101 2 ga_18
804 100 99 101 2 ga_32
805 99 101 102 2 ga_31
806 99 101 103 2 ga_30
807 102 101 103 2 ga_17
808 101 103 104 2 ga_12
809 101 103 108 2 ga_12
810 104 103 108 2 ga_12
811 103 104 105 2 ga_14
812 104 105 106 2 ga_15
813 105 106 107 2 ga_3
814 103 108 109 2 ga_29
815 103 108 110 2 ga_18
816 109 108 110 2 ga_32
817 108 110 111 2 ga_31
818 108 110 112 2 ga_30
819 111 110 112 2 ga_17
820 110 112 113 2 ga_12
821 110 112 119 2 ga_12
822 113 112 119 2 ga_12
823 112 113 114 2 ga_14
824 113 114 115 2 ga_29
825 113 114 116 2 ga_18
826 115 114 116 2 ga_32
827 114 116 117 2 ga_22
828 114 116 118 2 ga_22
829 117 116 118 2 ga_23
830 112 119 120 2 ga_29
831 112 119 121 2 ga_18
832 120 119 121 2 ga_32
833 119 121 122 2 ga_30
834 119 121 125 2 ga_30
835 122 121 125 2 ga_20
836 121 122 123 2 ga_12
837 121 122 126 2 ga_12
838 123 122 126 2 ga_12
839 122 123 124 2 ga_12
840 123 124 125 2 ga_12
841 121 125 124 2 ga_12
842 122 126 127 2 ga_29
843 122 126 128 2 ga_18
844 127 126 128 2 ga_32
845 126 128 129 2 ga_31
846 126 128 130 2 ga_30
847 129 128 130 2 ga_17
848 128 130 131 2 ga_12
849 128 130 138 2 ga_12
850 131 130 138 2 ga_12
851 130 131 132 2 ga_14
852 131 132 133 2 ga_14
853 132 133 134 2 ga_29
854 132 133 135 2 ga_18
855 134 133 135 2 ga_32
856 133 135 136 2 ga_22
857 133 135 137 2 ga_22
858 136 135 137 2 ga_23
859 130 138 139 2 ga_29
860 130 138 140 2 ga_18
861 139 138 140 2 ga_32
862 138 140 141 2 ga_31
863 138 140 142 2 ga_30
864 141 140 142 2 ga_17
865 140 142 143 2 ga_12
866 140 142 155 2 ga_12
867 143 142 155 2 ga_12
868 142 143 144 2 ga_14
869 143 144 145 2 ga_14
870 144 145 146 2 ga_12
871 145 146 147 2 ga_19
872 145 146 148 2 ga_32
873 147 146 148 2 ga_22
874 146 148 149 2 ga_27
875 146 148 152 2 ga_27
876 149 148 152 2 ga_27
877 148 149 150 2 ga_22
878 148 149 151 2 ga_22
879 150 149 151 2 ga_23
880 148 152 153 2 ga_22
881 148 152 154 2 ga_22
882 153 152 154 2 ga_23
883 142 155 156 2 ga_29
884 142 155 157 2 ga_18
885 156 155 157 2 ga_32
886 155 157 158 2 ga_31
887 155 157 159 2 ga_30
888 158 157 159 2 ga_17
889 157 159 160 2 ga_12
890 157 159 163 2 ga_12
891 160 159 163 2 ga_12
892 159 160 161 2 ga_12
893 160 161 162 2 ga_11
894 159 163 164 2 ga_21
895 159 163 165 2 ga_21
896 164 163 165 2 ga_37
898 [ dihedrals ]
899 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
900 2 1 5 7 1 gd_19
901 1 5 7 9 1 gd_20
902 5 7 9 11 1 gd_4
903 7 9 11 15 1 gd_19
904 9 11 12 13 1 gd_17
905 9 11 15 17 1 gd_20
906 11 12 13 14 1 gd_13
907 11 15 17 19 1 gd_4
908 15 17 19 24 1 gd_19
909 17 19 20 21 1 gd_17
910 17 19 24 26 1 gd_20
911 19 20 21 22 1 gd_20
912 19 24 26 28 1 gd_4
913 24 26 28 34 1 gd_19
914 26 28 29 30 1 gd_17
915 26 28 34 36 1 gd_20
916 28 29 30 31 1 gd_17
917 29 30 31 33 1 gd_20
918 28 34 36 38 1 gd_4
919 34 36 38 51 1 gd_19
920 36 38 39 40 1 gd_17
921 36 38 51 53 1 gd_20
922 38 39 40 41 1 gd_20
923 38 51 53 55 1 gd_4
924 51 53 55 56 1 gd_19
925 53 55 56 58 1 gd_20
926 55 56 58 60 1 gd_4
927 56 58 60 68 1 gd_19
928 58 60 61 62 1 gd_17
929 58 60 68 70 1 gd_20
930 60 61 62 63 1 gd_20
931 60 68 70 72 1 gd_4
932 68 70 72 77 1 gd_19
933 70 72 73 74 1 gd_17
934 70 72 77 79 1 gd_20
935 72 73 74 76 1 gd_17
936 72 77 79 81 1 gd_4
937 77 79 81 90 1 gd_19
938 79 81 82 83 1 gd_17
939 79 81 90 92 1 gd_20
940 81 82 83 84 1 gd_17
941 82 83 84 85 1 gd_17
942 83 84 85 86 1 gd_17
943 84 85 86 87 1 gd_14
944 81 90 92 94 1 gd_4
945 90 92 94 99 1 gd_19
946 92 94 95 96 1 gd_17
947 92 94 99 101 1 gd_20
948 94 95 96 97 1 gd_17
949 94 99 101 103 1 gd_4
950 99 101 103 108 1 gd_19
951 101 103 104 105 1 gd_17
952 101 103 108 110 1 gd_20
953 103 104 105 106 1 gd_17
954 104 105 106 107 1 gd_13
955 103 108 110 112 1 gd_4
956 108 110 112 119 1 gd_19
957 110 112 113 114 1 gd_17
958 110 112 119 121 1 gd_20
959 112 113 114 116 1 gd_20
960 113 114 116 117 1 gd_4
961 112 119 121 122 1 gd_4
962 119 121 122 126 1 gd_19
963 122 121 125 124 1 gd_19
964 121 122 123 124 1 gd_17
965 121 122 126 128 1 gd_20
966 122 123 124 125 1 gd_17
967 123 124 125 121 1 gd_17
968 122 126 128 130 1 gd_4
969 126 128 130 138 1 gd_19
970 128 130 131 132 1 gd_17
971 128 130 138 140 1 gd_20
972 130 131 132 133 1 gd_17
973 131 132 133 135 1 gd_20
974 132 133 135 136 1 gd_4
975 130 138 140 142 1 gd_4
976 138 140 142 155 1 gd_19
977 140 142 143 144 1 gd_17
978 140 142 155 157 1 gd_20
979 142 143 144 145 1 gd_17
980 143 144 145 146 1 gd_17
981 144 145 146 148 1 gd_19
982 145 146 148 149 1 gd_4
983 146 148 149 150 1 gd_4
984 146 148 152 153 1 gd_4
985 142 155 157 159 1 gd_4
986 155 157 159 163 1 gd_19
987 157 159 160 161 1 gd_17
988 157 159 163 165 1 gd_20
989 159 160 161 162 1 gd_12
991 [ dihedrals ]
992 ; ai aj ak al funct c0 c1 c2 c3
993 5 1 7 6 2 gi_2
994 7 5 9 8 2 gi_1
995 9 7 11 10 2 gi_1
996 11 9 15 12 2 gi_2
997 15 11 17 16 2 gi_1
998 17 15 19 18 2 gi_1
999 19 17 24 20 2 gi_2
1000 20 23 22 21 2 gi_1
1001 24 19 26 25 2 gi_1
1002 26 24 28 27 2 gi_1
1003 28 26 34 29 2 gi_2
1004 30 33 32 31 2 gi_1
1005 34 28 36 35 2 gi_1
1006 36 34 38 37 2 gi_1
1007 38 36 51 39 2 gi_2
1008 39 43 41 40 2 gi_1
1009 40 41 45 49 2 gi_1
1010 40 43 47 49 2 gi_1
1011 41 40 45 42 2 gi_1
1012 41 40 43 47 2 gi_1
1013 41 45 49 47 2 gi_1
1014 43 40 47 44 2 gi_1
1015 43 40 41 45 2 gi_1
1016 43 47 49 45 2 gi_1
1017 45 49 41 46 2 gi_1
1018 47 49 43 48 2 gi_1
1019 49 45 47 50 2 gi_1
1020 51 38 53 52 2 gi_1
1021 53 51 55 54 2 gi_1
1022 56 55 58 57 2 gi_1
1023 58 56 60 59 2 gi_1
1024 60 58 68 61 2 gi_2
1025 61 64 63 62 2 gi_1
1026 62 64 66 65 2 gi_1
1027 62 63 65 66 2 gi_1
1028 63 65 66 64 2 gi_1
1029 63 62 64 66 2 gi_1
1030 64 62 63 65 2 gi_1
1031 66 64 65 67 2 gi_1
1032 68 60 70 69 2 gi_1
1033 70 68 72 71 2 gi_1
1034 72 70 77 73 2 gi_2
1035 72 75 74 73 2 gi_2
1036 77 72 79 78 2 gi_1
1037 79 77 81 80 2 gi_1
1038 81 79 90 82 2 gi_2
1039 90 81 92 91 2 gi_1
1040 92 90 94 93 2 gi_1
1041 94 92 99 95 2 gi_2
1042 95 97 98 96 2 gi_2
1043 99 94 101 100 2 gi_1
1044 101 99 103 102 2 gi_1
1045 103 101 108 104 2 gi_2
1046 108 103 110 109 2 gi_1
1047 110 108 112 111 2 gi_1
1048 112 110 119 113 2 gi_2
1049 113 116 115 114 2 gi_1
1050 114 118 117 116 2 gi_1
1051 119 112 121 120 2 gi_1
1052 121 119 122 125 2 gi_1
1053 122 121 126 123 2 gi_2
1054 126 122 128 127 2 gi_1
1055 128 126 130 129 2 gi_1
1056 130 128 138 131 2 gi_2
1057 132 135 134 133 2 gi_1
1058 133 137 136 135 2 gi_1
1059 138 130 140 139 2 gi_1
1060 140 138 142 141 2 gi_1
1061 142 140 155 143 2 gi_2
1062 146 145 148 147 2 gi_1
1063 146 152 149 148 2 gi_1
1064 148 151 150 149 2 gi_1
1065 148 154 153 152 2 gi_1
1066 155 142 157 156 2 gi_1
1067 157 155 159 158 2 gi_1
1068 159 157 163 160 2 gi_2
1069 163 159 165 164 2 gi_1
1071 ; Include Position restraint file
1072 #ifdef POSRES
1073 #include "posre.itp"
1074 #endif
1076 ; Include water topology
1077 #include "gromos43a1.ff/spce.itp"
1079 #ifdef POSRES_WATER
1080 ; Position restraint for each water oxygen
1081 [ position_restraints ]
1082 ; i funct fcx fcy fcz
1083 1 1 1000 1000 1000
1084 #endif
1086 ; Include topology for ions
1087 #include "gromos43a1.ff/ions.itp"
1089 [ system ]
1090 ; Name
1091 Protein (first fragment of regressiontests/complex/aminoacids.gro)
1093 [ molecules ]
1094 ; Compound #mols
1095 Protein 1
1096 ]]></String>
1097 </File>
1098 </OutputFiles>
1099 </ReferenceData>