[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos43a1_Pdb2gmxTest_ProducesMatchingTopology_4.xml
| blob | 335ca91c5cb8de952c40ba0f7e9b396a2c1a4780 |
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">169</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 MNH3 2 ALA MN1 1 0 8.51535
34 2 MNH3 2 ALA MN2 1 0 8.51535
35 3 NL 2 ALA N 1 0.129 0
36 4 H 2 ALA H1 1 0.248 0
37 5 H 2 ALA H2 1 0.248 0
38 6 H 2 ALA H3 1 0.248 0
39 7 CH1 2 ALA CA 2 0.127 13.019
40 8 CH3 2 ALA CB 2 0 15.035
41 9 C 2 ALA C 3 0.38 12.011
42 10 O 2 ALA O 3 -0.38 15.9994 ; qtot 1
43 ; residue 3 CYS rtp CYSH q 0.0
44 11 N 3 CYS N 4 -0.28 15.0147
45 12 H 3 CYS H 4 0.28 0
46 13 CH1 3 CYS CA 5 0 13.019
47 14 CH2 3 CYS CB 5 0 14.027
48 15 S 3 CYS SG 6 -0.064 32.06
49 16 H 3 CYS HG 6 0.064 1.008
50 17 C 3 CYS C 7 0.38 12.011
51 18 O 3 CYS O 7 -0.38 15.9994 ; qtot 1
52 ; residue 4 ASP rtp ASP q -1.0
53 19 N 4 ASP N 8 -0.28 15.0147
54 20 H 4 ASP H 8 0.28 0
55 21 CH1 4 ASP CA 9 0 13.019
56 22 CH2 4 ASP CB 9 0 14.027
57 23 C 4 ASP CG 10 0.27 12.011
58 24 OM 4 ASP OD1 10 -0.635 15.9994
59 25 OM 4 ASP OD2 10 -0.635 15.9994
60 26 C 4 ASP C 11 0.38 12.011
61 27 O 4 ASP O 11 -0.38 15.9994 ; qtot 0
62 ; residue 5 GLU rtp GLU q -1.0
63 28 N 5 GLU N 12 -0.28 15.0147
64 29 H 5 GLU H 12 0.28 0
65 30 CH1 5 GLU CA 13 0 13.019
66 31 CH2 5 GLU CB 13 0 14.027
67 32 CH2 5 GLU CG 13 0 14.027
68 33 C 5 GLU CD 14 0.27 12.011
69 34 OM 5 GLU OE1 14 -0.635 15.9994
70 35 OM 5 GLU OE2 14 -0.635 15.9994
71 36 C 5 GLU C 15 0.38 12.011
72 37 O 5 GLU O 15 -0.38 15.9994 ; qtot -1
73 ; residue 6 PHE rtp PHE q 0.0
74 38 N 6 PHE N 16 -0.28 15.0147
75 39 H 6 PHE H 16 0.28 0
76 40 CH1 6 PHE CA 17 0 13.019
77 41 CH2 6 PHE CB 17 0 14.027
78 42 C 6 PHE CG 17 0 12.011
79 43 C 6 PHE CD1 18 -0.1 13.019
80 44 HC 6 PHE HD1 18 0.1 0
81 45 C 6 PHE CD2 19 -0.1 13.019
82 46 HC 6 PHE HD2 19 0.1 0
83 47 C 6 PHE CE1 20 -0.1 13.019
84 48 HC 6 PHE HE1 20 0.1 0
85 49 C 6 PHE CE2 21 -0.1 13.019
86 50 HC 6 PHE HE2 21 0.1 0
87 51 C 6 PHE CZ 22 -0.1 13.019
88 52 HC 6 PHE HZ 22 0.1 0
89 53 C 6 PHE C 23 0.38 12.011
90 54 O 6 PHE O 23 -0.38 15.9994 ; qtot -1
91 ; residue 7 GLY rtp GLY q 0.0
92 55 N 7 GLY N 24 -0.28 15.0147
93 56 H 7 GLY H 24 0.28 0
94 57 CH2 7 GLY CA 25 0 14.027
95 58 C 7 GLY C 26 0.38 12.011
96 59 O 7 GLY O 26 -0.38 15.9994 ; qtot -1
97 ; residue 8 HIS rtp HISB q 0.0
98 60 N 8 HIS N 27 -0.28 15.0147
99 61 H 8 HIS H 27 0.28 0
100 62 CH1 8 HIS CA 28 0 13.019
101 63 CH2 8 HIS CB 28 0 14.027
102 64 C 8 HIS CG 29 0.13 12.011
103 65 NR 8 HIS ND1 29 -0.58 14.0067
104 66 CR1 8 HIS CD2 29 0 13.019
105 67 CR1 8 HIS CE1 29 0.26 13.019
106 68 NR 8 HIS NE2 29 0 15.0147
107 69 H 8 HIS HE2 29 0.19 0
108 70 C 8 HIS C 30 0.38 12.011
109 71 O 8 HIS O 30 -0.38 15.9994 ; qtot -1
110 ; residue 9 ILE rtp ILE q 0.0
111 72 N 9 ILE N 31 -0.28 15.0147
112 73 H 9 ILE H 31 0.28 0
113 74 CH1 9 ILE CA 32 0 13.019
114 75 CH1 9 ILE CB 33 0 13.019
115 76 CH2 9 ILE CG1 33 0 14.027
116 77 CH3 9 ILE CG2 33 0 15.035
117 78 CH3 9 ILE CD 33 0 15.035
118 79 C 9 ILE C 34 0.38 12.011
119 80 O 9 ILE O 34 -0.38 15.9994 ; qtot -1
120 ; residue 10 LYS rtp LYSH q +1.0
121 81 N 10 LYS N 35 -0.28 15.0147
122 82 H 10 LYS H 35 0.28 0
123 83 CH1 10 LYS CA 36 0 13.019
124 84 CH2 10 LYS CB 36 0 14.027
125 85 CH2 10 LYS CG 37 0 14.027
126 86 CH2 10 LYS CD 37 0 14.027
127 87 CH2 10 LYS CE 38 0.127 14.027
128 88 MNH3 10 LYS MNZ1 38 0 8.51535
129 89 MNH3 10 LYS MNZ2 38 0 8.51535
130 90 NL 10 LYS NZ 38 0.129 0
131 91 H 10 LYS HZ1 38 0.248 0
132 92 H 10 LYS HZ2 38 0.248 0
133 93 H 10 LYS HZ3 38 0.248 0
134 94 C 10 LYS C 39 0.38 12.011
135 95 O 10 LYS O 39 -0.38 15.9994 ; qtot 0
136 ; residue 11 LEU rtp LEU q 0.0
137 96 N 11 LEU N 40 -0.28 15.0147
138 97 H 11 LEU H 40 0.28 0
139 98 CH1 11 LEU CA 41 0 13.019
140 99 CH2 11 LEU CB 41 0 14.027
141 100 CH1 11 LEU CG 42 0 13.019
142 101 CH3 11 LEU CD1 42 0 15.035
143 102 CH3 11 LEU CD2 42 0 15.035
144 103 C 11 LEU C 43 0.38 12.011
145 104 O 11 LEU O 43 -0.38 15.9994 ; qtot 0
146 ; residue 12 MET rtp MET q 0.0
147 105 N 12 MET N 44 -0.28 15.0147
148 106 H 12 MET H 44 0.28 0
149 107 CH1 12 MET CA 45 0 13.019
150 108 CH2 12 MET CB 45 0 14.027
151 109 CH2 12 MET CG 45 0 14.027
152 110 S 12 MET SD 46 0 32.06
153 111 CH3 12 MET CE 46 0 15.035
154 112 C 12 MET C 47 0.38 12.011
155 113 O 12 MET O 47 -0.38 15.9994 ; qtot 0
156 ; residue 13 ASN rtp ASN q 0.0
157 114 N 13 ASN N 48 -0.28 15.0147
158 115 H 13 ASN H 48 0.28 0
159 116 CH1 13 ASN CA 49 0 13.019
160 117 CH2 13 ASN CB 49 0 14.027
161 118 C 13 ASN CG 50 0.38 12.011
162 119 O 13 ASN OD1 50 -0.38 15.9994
163 120 NT 13 ASN ND2 51 -0.83 16.0227
164 121 H 13 ASN HD21 51 0.415 0
165 122 H 13 ASN HD22 51 0.415 0
166 123 C 13 ASN C 52 0.38 12.011
167 124 O 13 ASN O 52 -0.38 15.9994 ; qtot 0
168 ; residue 14 PRO rtp PRO q 0.0
169 125 N 14 PRO N 53 0 14.0067
170 126 CH1 14 PRO CA 54 0 13.019
171 127 CH2 14 PRO CB 54 0 14.027
172 128 CH2 14 PRO CG 55 0 14.027
173 129 CH2 14 PRO CD 55 0 14.027
174 130 C 14 PRO C 56 0.38 12.011
175 131 O 14 PRO O 56 -0.38 15.9994 ; qtot 0
176 ; residue 15 GLN rtp GLN q 0.0
177 132 N 15 GLN N 57 -0.28 15.0147
178 133 H 15 GLN H 57 0.28 0
179 134 CH1 15 GLN CA 58 0 13.019
180 135 CH2 15 GLN CB 58 0 14.027
181 136 CH2 15 GLN CG 58 0 14.027
182 137 C 15 GLN CD 59 0.38 12.011
183 138 O 15 GLN OE1 59 -0.38 15.9994
184 139 NT 15 GLN NE2 60 -0.83 16.0227
185 140 H 15 GLN HE21 60 0.415 0
186 141 H 15 GLN HE22 60 0.415 0
187 142 C 15 GLN C 61 0.38 12.011
188 143 O 15 GLN O 61 -0.38 15.9994 ; qtot 0
189 ; residue 16 ARG rtp ARG q +1.0
190 144 N 16 ARG N 62 -0.28 15.0147
191 145 H 16 ARG H 62 0.28 0
192 146 CH1 16 ARG CA 63 0 13.019
193 147 CH2 16 ARG CB 63 0 14.027
194 148 CH2 16 ARG CG 63 0 14.027
195 149 CH2 16 ARG CD 64 0.09 14.027
196 150 NE 16 ARG NE 64 -0.11 15.0147
197 151 H 16 ARG HE 64 0.24 0
198 152 C 16 ARG CZ 64 0.34 12.011
199 153 NZ 16 ARG NH1 64 -0.26 16.0227
200 154 H 16 ARG HH11 64 0.24 0
201 155 H 16 ARG HH12 64 0.24 0
202 156 NZ 16 ARG NH2 64 -0.26 16.0227
203 157 H 16 ARG HH21 64 0.24 0
204 158 H 16 ARG HH22 64 0.24 0
205 159 C 16 ARG C 65 0.38 12.011
206 160 O 16 ARG O 65 -0.38 15.9994 ; qtot 1
207 ; residue 17 SER rtp SER q -1.0
208 161 N 17 SER N 66 -0.28 15.0147
209 162 H 17 SER H 66 0.28 0
210 163 CH1 17 SER CA 67 0 13.019
211 164 CH2 17 SER CB 68 0.15 14.027
212 165 OA 17 SER OG 68 -0.548 15.9994
213 166 H 17 SER HG 68 0.398 1.008
214 167 C 17 SER C 69 0.27 12.011
215 168 OM 17 SER O1 69 -0.635 15.9994
216 169 OM 17 SER O2 69 -0.635 15.9994 ; qtot 0
218 [ bonds ]
219 ; ai aj funct c0 c1 c2 c3
220 3 4 2 gb_2
221 3 5 2 gb_2
222 3 6 2 gb_2
223 3 7 2 gb_20
224 7 8 2 gb_26
225 7 9 2 gb_26
226 9 10 2 gb_4
227 9 11 2 gb_9
228 11 12 2 gb_2
229 11 13 2 gb_20
230 13 14 2 gb_26
231 13 17 2 gb_26
232 14 15 2 gb_30
233 15 16 2 gb_7
234 17 18 2 gb_4
235 17 19 2 gb_9
236 19 20 2 gb_2
237 19 21 2 gb_20
238 21 22 2 gb_26
239 21 26 2 gb_26
240 22 23 2 gb_26
241 23 24 2 gb_5
242 23 25 2 gb_5
243 26 27 2 gb_4
244 26 28 2 gb_9
245 28 29 2 gb_2
246 28 30 2 gb_20
247 30 31 2 gb_26
248 30 36 2 gb_26
249 31 32 2 gb_26
250 32 33 2 gb_26
251 33 34 2 gb_5
252 33 35 2 gb_5
253 36 37 2 gb_4
254 36 38 2 gb_9
255 38 39 2 gb_2
256 38 40 2 gb_20
257 40 41 2 gb_26
258 40 53 2 gb_26
259 41 42 2 gb_26
260 42 43 2 gb_15
261 42 45 2 gb_15
262 43 44 2 gb_3
263 43 47 2 gb_15
264 45 46 2 gb_3
265 45 49 2 gb_15
266 47 48 2 gb_3
267 47 51 2 gb_15
268 49 50 2 gb_3
269 49 51 2 gb_15
270 51 52 2 gb_3
271 53 54 2 gb_4
272 53 55 2 gb_9
273 55 56 2 gb_2
274 55 57 2 gb_20
275 57 58 2 gb_26
276 58 59 2 gb_4
277 58 60 2 gb_9
278 60 61 2 gb_2
279 60 62 2 gb_20
280 62 63 2 gb_26
281 62 70 2 gb_26
282 63 64 2 gb_26
283 64 65 2 gb_9
284 64 66 2 gb_9
285 65 67 2 gb_9
286 66 68 2 gb_9
287 67 68 2 gb_9
288 68 69 2 gb_2
289 70 71 2 gb_4
290 70 72 2 gb_9
291 72 73 2 gb_2
292 72 74 2 gb_20
293 74 75 2 gb_26
294 74 79 2 gb_26
295 75 76 2 gb_26
296 75 77 2 gb_26
297 76 78 2 gb_26
298 79 80 2 gb_4
299 79 81 2 gb_9
300 81 82 2 gb_2
301 81 83 2 gb_20
302 83 84 2 gb_26
303 83 94 2 gb_26
304 84 85 2 gb_26
305 85 86 2 gb_26
306 86 87 2 gb_26
307 87 90 2 gb_20
308 90 91 2 gb_2
309 90 92 2 gb_2
310 90 93 2 gb_2
311 94 95 2 gb_4
312 94 96 2 gb_9
313 96 97 2 gb_2
314 96 98 2 gb_20
315 98 99 2 gb_26
316 98 103 2 gb_26
317 99 100 2 gb_26
318 100 101 2 gb_26
319 100 102 2 gb_26
320 103 104 2 gb_4
321 103 105 2 gb_9
322 105 106 2 gb_2
323 105 107 2 gb_20
324 107 108 2 gb_26
325 107 112 2 gb_26
326 108 109 2 gb_26
327 109 110 2 gb_30
328 110 111 2 gb_29
329 112 113 2 gb_4
330 112 114 2 gb_9
331 114 115 2 gb_2
332 114 116 2 gb_20
333 116 117 2 gb_26
334 116 123 2 gb_26
335 117 118 2 gb_26
336 118 119 2 gb_4
337 118 120 2 gb_8
338 120 121 2 gb_2
339 120 122 2 gb_2
340 123 124 2 gb_4
341 123 125 2 gb_9
342 125 126 2 gb_20
343 125 129 2 gb_20
344 126 127 2 gb_26
345 126 130 2 gb_26
346 127 128 2 gb_26
347 128 129 2 gb_26
348 130 131 2 gb_4
349 130 132 2 gb_9
350 132 133 2 gb_2
351 132 134 2 gb_20
352 134 135 2 gb_26
353 134 142 2 gb_26
354 135 136 2 gb_26
355 136 137 2 gb_26
356 137 138 2 gb_4
357 137 139 2 gb_8
358 139 140 2 gb_2
359 139 141 2 gb_2
360 142 143 2 gb_4
361 142 144 2 gb_9
362 144 145 2 gb_2
363 144 146 2 gb_20
364 146 147 2 gb_26
365 146 159 2 gb_26
366 147 148 2 gb_26
367 148 149 2 gb_26
368 149 150 2 gb_20
369 150 151 2 gb_2
370 150 152 2 gb_10
371 152 153 2 gb_10
372 152 156 2 gb_10
373 153 154 2 gb_2
374 153 155 2 gb_2
375 156 157 2 gb_2
376 156 158 2 gb_2
377 159 160 2 gb_4
378 159 161 2 gb_9
379 161 162 2 gb_2
380 161 163 2 gb_20
381 163 164 2 gb_26
382 163 167 2 gb_26
383 164 165 2 gb_17
384 165 166 2 gb_1
385 167 168 2 gb_5
386 167 169 2 gb_5
388 [ constraints ]
389 ; ai aj funct c0 c1
390 1 7 2
391 2 7 2
392 1 2 2
393 14 16 2
394 87 88 2
395 87 89 2
396 88 89 2
397 164 166 2
399 [ pairs ]
400 ; ai aj funct c0 c1 c2 c3
401 3 10 1
402 3 11 1
403 4 8 1
404 4 9 1
405 5 8 1
406 5 9 1
407 6 8 1
408 6 9 1
409 7 12 1
410 7 13 1
411 8 10 1
412 8 11 1
413 9 14 1
414 9 17 1
415 10 12 1
416 10 13 1
417 11 15 1
418 11 18 1
419 11 19 1
420 12 14 1
421 12 17 1
422 13 16 1
423 13 20 1
424 13 21 1
425 14 18 1
426 14 19 1
427 15 17 1
428 17 22 1
429 17 26 1
430 18 20 1
431 18 21 1
432 19 23 1
433 19 27 1
434 19 28 1
435 20 22 1
436 20 26 1
437 21 24 1
438 21 25 1
439 21 29 1
440 21 30 1
441 22 27 1
442 22 28 1
443 23 26 1
444 26 31 1
445 26 36 1
446 27 29 1
447 27 30 1
448 28 32 1
449 28 37 1
450 28 38 1
451 29 31 1
452 29 36 1
453 30 33 1
454 30 39 1
455 30 40 1
456 31 34 1
457 31 35 1
458 31 37 1
459 31 38 1
460 32 36 1
461 36 41 1
462 36 53 1
463 37 39 1
464 37 40 1
465 38 42 1
466 38 54 1
467 38 55 1
468 39 41 1
469 39 53 1
470 40 43 1
471 40 45 1
472 40 56 1
473 40 57 1
474 41 54 1
475 41 55 1
476 42 53 1
477 53 58 1
478 54 56 1
479 54 57 1
480 55 59 1
481 55 60 1
482 56 58 1
483 57 61 1
484 57 62 1
485 58 63 1
486 58 70 1
487 59 61 1
488 59 62 1
489 60 64 1
490 60 71 1
491 60 72 1
492 61 63 1
493 61 70 1
494 62 65 1
495 62 66 1
496 62 73 1
497 62 74 1
498 63 71 1
499 63 72 1
500 64 70 1
501 70 75 1
502 70 79 1
503 71 73 1
504 71 74 1
505 72 76 1
506 72 77 1
507 72 80 1
508 72 81 1
509 73 75 1
510 73 79 1
511 74 78 1
512 74 82 1
513 74 83 1
514 75 80 1
515 75 81 1
516 76 79 1
517 77 78 1
518 77 79 1
519 79 84 1
520 79 94 1
521 80 82 1
522 80 83 1
523 81 85 1
524 81 95 1
525 81 96 1
526 82 84 1
527 82 94 1
528 83 86 1
529 83 97 1
530 83 98 1
531 84 87 1
532 84 95 1
533 84 96 1
534 85 90 1
535 85 94 1
536 86 91 1
537 86 92 1
538 86 93 1
539 94 99 1
540 94 103 1
541 95 97 1
542 95 98 1
543 96 100 1
544 96 104 1
545 96 105 1
546 97 99 1
547 97 103 1
548 98 101 1
549 98 102 1
550 98 106 1
551 98 107 1
552 99 104 1
553 99 105 1
554 100 103 1
555 103 108 1
556 103 112 1
557 104 106 1
558 104 107 1
559 105 109 1
560 105 113 1
561 105 114 1
562 106 108 1
563 106 112 1
564 107 110 1
565 107 115 1
566 107 116 1
567 108 111 1
568 108 113 1
569 108 114 1
570 109 112 1
571 112 117 1
572 112 123 1
573 113 115 1
574 113 116 1
575 114 118 1
576 114 124 1
577 114 125 1
578 115 117 1
579 115 123 1
580 116 119 1
581 116 120 1
582 116 126 1
583 116 129 1
584 117 121 1
585 117 122 1
586 117 124 1
587 117 125 1
588 118 123 1
589 119 121 1
590 119 122 1
591 123 127 1
592 123 128 1
593 123 130 1
594 124 126 1
595 124 129 1
596 125 131 1
597 125 132 1
598 126 133 1
599 126 134 1
600 127 131 1
601 127 132 1
602 128 130 1
603 129 130 1
604 130 135 1
605 130 142 1
606 131 133 1
607 131 134 1
608 132 136 1
609 132 143 1
610 132 144 1
611 133 135 1
612 133 142 1
613 134 137 1
614 134 145 1
615 134 146 1
616 135 138 1
617 135 139 1
618 135 143 1
619 135 144 1
620 136 140 1
621 136 141 1
622 136 142 1
623 138 140 1
624 138 141 1
625 142 147 1
626 142 159 1
627 143 145 1
628 143 146 1
629 144 148 1
630 144 160 1
631 144 161 1
632 145 147 1
633 145 159 1
634 146 149 1
635 146 162 1
636 146 163 1
637 147 150 1
638 147 160 1
639 147 161 1
640 148 151 1
641 148 152 1
642 148 159 1
643 149 153 1
644 149 156 1
645 150 154 1
646 150 155 1
647 150 157 1
648 150 158 1
649 151 153 1
650 151 156 1
651 153 157 1
652 153 158 1
653 154 156 1
654 155 156 1
655 159 164 1
656 159 167 1
657 160 162 1
658 160 163 1
659 161 165 1
660 161 168 1
661 161 169 1
662 162 164 1
663 162 167 1
664 163 166 1
665 164 168 1
666 164 169 1
667 165 167 1
669 [ angles ]
670 ; ai aj ak funct c0 c1 c2 c3
671 4 3 5 2 ga_9
672 4 3 6 2 ga_9
673 4 3 7 2 ga_10
674 5 3 6 2 ga_9
675 5 3 7 2 ga_10
676 6 3 7 2 ga_10
677 3 7 8 2 ga_12
678 3 7 9 2 ga_12
679 8 7 9 2 ga_12
680 7 9 10 2 ga_29
681 7 9 11 2 ga_18
682 10 9 11 2 ga_32
683 9 11 12 2 ga_31
684 9 11 13 2 ga_30
685 12 11 13 2 ga_17
686 11 13 14 2 ga_12
687 11 13 17 2 ga_12
688 14 13 17 2 ga_12
689 13 14 15 2 ga_15
690 14 15 16 2 ga_2
691 13 17 18 2 ga_29
692 13 17 19 2 ga_18
693 18 17 19 2 ga_32
694 17 19 20 2 ga_31
695 17 19 21 2 ga_30
696 20 19 21 2 ga_17
697 19 21 22 2 ga_12
698 19 21 26 2 ga_12
699 22 21 26 2 ga_12
700 21 22 23 2 ga_14
701 22 23 24 2 ga_21
702 22 23 25 2 ga_21
703 24 23 25 2 ga_37
704 21 26 27 2 ga_29
705 21 26 28 2 ga_18
706 27 26 28 2 ga_32
707 26 28 29 2 ga_31
708 26 28 30 2 ga_30
709 29 28 30 2 ga_17
710 28 30 31 2 ga_12
711 28 30 36 2 ga_12
712 31 30 36 2 ga_12
713 30 31 32 2 ga_14
714 31 32 33 2 ga_14
715 32 33 34 2 ga_21
716 32 33 35 2 ga_21
717 34 33 35 2 ga_37
718 30 36 37 2 ga_29
719 30 36 38 2 ga_18
720 37 36 38 2 ga_32
721 36 38 39 2 ga_31
722 36 38 40 2 ga_30
723 39 38 40 2 ga_17
724 38 40 41 2 ga_12
725 38 40 53 2 ga_12
726 41 40 53 2 ga_12
727 40 41 42 2 ga_14
728 41 42 43 2 ga_26
729 41 42 45 2 ga_26
730 43 42 45 2 ga_26
731 42 43 44 2 ga_24
732 42 43 47 2 ga_26
733 44 43 47 2 ga_24
734 42 45 46 2 ga_24
735 42 45 49 2 ga_26
736 46 45 49 2 ga_24
737 43 47 48 2 ga_24
738 43 47 51 2 ga_26
739 48 47 51 2 ga_24
740 45 49 50 2 ga_24
741 45 49 51 2 ga_26
742 50 49 51 2 ga_24
743 47 51 49 2 ga_26
744 47 51 52 2 ga_24
745 49 51 52 2 ga_24
746 40 53 54 2 ga_29
747 40 53 55 2 ga_18
748 54 53 55 2 ga_32
749 53 55 56 2 ga_31
750 53 55 57 2 ga_30
751 56 55 57 2 ga_17
752 55 57 58 2 ga_12
753 57 58 59 2 ga_29
754 57 58 60 2 ga_18
755 59 58 60 2 ga_32
756 58 60 61 2 ga_31
757 58 60 62 2 ga_30
758 61 60 62 2 ga_17
759 60 62 63 2 ga_12
760 60 62 70 2 ga_12
761 63 62 70 2 ga_12
762 62 63 64 2 ga_14
763 63 64 65 2 ga_36
764 63 64 66 2 ga_36
765 65 64 66 2 ga_6
766 64 65 67 2 ga_6
767 64 66 68 2 ga_6
768 65 67 68 2 ga_6
769 66 68 67 2 ga_6
770 66 68 69 2 ga_35
771 67 68 69 2 ga_35
772 62 70 71 2 ga_29
773 62 70 72 2 ga_18
774 71 70 72 2 ga_32
775 70 72 73 2 ga_31
776 70 72 74 2 ga_30
777 73 72 74 2 ga_17
778 72 74 75 2 ga_12
779 72 74 79 2 ga_12
780 75 74 79 2 ga_12
781 74 75 76 2 ga_14
782 74 75 77 2 ga_14
783 76 75 77 2 ga_14
784 75 76 78 2 ga_14
785 74 79 80 2 ga_29
786 74 79 81 2 ga_18
787 80 79 81 2 ga_32
788 79 81 82 2 ga_31
789 79 81 83 2 ga_30
790 82 81 83 2 ga_17
791 81 83 84 2 ga_12
792 81 83 94 2 ga_12
793 84 83 94 2 ga_12
794 83 84 85 2 ga_14
795 84 85 86 2 ga_14
796 85 86 87 2 ga_14
797 86 87 90 2 ga_14
798 87 90 91 2 ga_10
799 87 90 92 2 ga_10
800 87 90 93 2 ga_10
801 91 90 92 2 ga_9
802 91 90 93 2 ga_9
803 92 90 93 2 ga_9
804 83 94 95 2 ga_29
805 83 94 96 2 ga_18
806 95 94 96 2 ga_32
807 94 96 97 2 ga_31
808 94 96 98 2 ga_30
809 97 96 98 2 ga_17
810 96 98 99 2 ga_12
811 96 98 103 2 ga_12
812 99 98 103 2 ga_12
813 98 99 100 2 ga_14
814 99 100 101 2 ga_14
815 99 100 102 2 ga_14
816 101 100 102 2 ga_14
817 98 103 104 2 ga_29
818 98 103 105 2 ga_18
819 104 103 105 2 ga_32
820 103 105 106 2 ga_31
821 103 105 107 2 ga_30
822 106 105 107 2 ga_17
823 105 107 108 2 ga_12
824 105 107 112 2 ga_12
825 108 107 112 2 ga_12
826 107 108 109 2 ga_14
827 108 109 110 2 ga_15
828 109 110 111 2 ga_3
829 107 112 113 2 ga_29
830 107 112 114 2 ga_18
831 113 112 114 2 ga_32
832 112 114 115 2 ga_31
833 112 114 116 2 ga_30
834 115 114 116 2 ga_17
835 114 116 117 2 ga_12
836 114 116 123 2 ga_12
837 117 116 123 2 ga_12
838 116 117 118 2 ga_14
839 117 118 119 2 ga_29
840 117 118 120 2 ga_18
841 119 118 120 2 ga_32
842 118 120 121 2 ga_22
843 118 120 122 2 ga_22
844 121 120 122 2 ga_23
845 116 123 124 2 ga_29
846 116 123 125 2 ga_18
847 124 123 125 2 ga_32
848 123 125 126 2 ga_30
849 123 125 129 2 ga_30
850 126 125 129 2 ga_20
851 125 126 127 2 ga_12
852 125 126 130 2 ga_12
853 127 126 130 2 ga_12
854 126 127 128 2 ga_12
855 127 128 129 2 ga_12
856 125 129 128 2 ga_12
857 126 130 131 2 ga_29
858 126 130 132 2 ga_18
859 131 130 132 2 ga_32
860 130 132 133 2 ga_31
861 130 132 134 2 ga_30
862 133 132 134 2 ga_17
863 132 134 135 2 ga_12
864 132 134 142 2 ga_12
865 135 134 142 2 ga_12
866 134 135 136 2 ga_14
867 135 136 137 2 ga_14
868 136 137 138 2 ga_29
869 136 137 139 2 ga_18
870 138 137 139 2 ga_32
871 137 139 140 2 ga_22
872 137 139 141 2 ga_22
873 140 139 141 2 ga_23
874 134 142 143 2 ga_29
875 134 142 144 2 ga_18
876 143 142 144 2 ga_32
877 142 144 145 2 ga_31
878 142 144 146 2 ga_30
879 145 144 146 2 ga_17
880 144 146 147 2 ga_12
881 144 146 159 2 ga_12
882 147 146 159 2 ga_12
883 146 147 148 2 ga_14
884 147 148 149 2 ga_14
885 148 149 150 2 ga_12
886 149 150 151 2 ga_19
887 149 150 152 2 ga_32
888 151 150 152 2 ga_22
889 150 152 153 2 ga_27
890 150 152 156 2 ga_27
891 153 152 156 2 ga_27
892 152 153 154 2 ga_22
893 152 153 155 2 ga_22
894 154 153 155 2 ga_23
895 152 156 157 2 ga_22
896 152 156 158 2 ga_22
897 157 156 158 2 ga_23
898 146 159 160 2 ga_29
899 146 159 161 2 ga_18
900 160 159 161 2 ga_32
901 159 161 162 2 ga_31
902 159 161 163 2 ga_30
903 162 161 163 2 ga_17
904 161 163 164 2 ga_12
905 161 163 167 2 ga_12
906 164 163 167 2 ga_12
907 163 164 165 2 ga_12
908 164 165 166 2 ga_11
909 163 167 168 2 ga_21
910 163 167 169 2 ga_21
911 168 167 169 2 ga_37
913 [ dihedrals ]
914 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
915 4 3 7 9 1 gd_19
916 3 7 9 11 1 gd_20
917 7 9 11 13 1 gd_4
918 9 11 13 17 1 gd_19
919 11 13 14 15 1 gd_17
920 11 13 17 19 1 gd_20
921 13 14 15 16 1 gd_13
922 13 17 19 21 1 gd_4
923 17 19 21 26 1 gd_19
924 19 21 22 23 1 gd_17
925 19 21 26 28 1 gd_20
926 21 22 23 24 1 gd_20
927 21 26 28 30 1 gd_4
928 26 28 30 36 1 gd_19
929 28 30 31 32 1 gd_17
930 28 30 36 38 1 gd_20
931 30 31 32 33 1 gd_17
932 31 32 33 35 1 gd_20
933 30 36 38 40 1 gd_4
934 36 38 40 53 1 gd_19
935 38 40 41 42 1 gd_17
936 38 40 53 55 1 gd_20
937 40 41 42 43 1 gd_20
938 40 53 55 57 1 gd_4
939 53 55 57 58 1 gd_19
940 55 57 58 60 1 gd_20
941 57 58 60 62 1 gd_4
942 58 60 62 70 1 gd_19
943 60 62 63 64 1 gd_17
944 60 62 70 72 1 gd_20
945 62 63 64 65 1 gd_20
946 62 70 72 74 1 gd_4
947 70 72 74 79 1 gd_19
948 72 74 75 76 1 gd_17
949 72 74 79 81 1 gd_20
950 74 75 76 78 1 gd_17
951 74 79 81 83 1 gd_4
952 79 81 83 94 1 gd_19
953 81 83 84 85 1 gd_17
954 81 83 94 96 1 gd_20
955 83 84 85 86 1 gd_17
956 84 85 86 87 1 gd_17
957 85 86 87 90 1 gd_17
958 86 87 90 91 1 gd_14
959 83 94 96 98 1 gd_4
960 94 96 98 103 1 gd_19
961 96 98 99 100 1 gd_17
962 96 98 103 105 1 gd_20
963 98 99 100 101 1 gd_17
964 98 103 105 107 1 gd_4
965 103 105 107 112 1 gd_19
966 105 107 108 109 1 gd_17
967 105 107 112 114 1 gd_20
968 107 108 109 110 1 gd_17
969 108 109 110 111 1 gd_13
970 107 112 114 116 1 gd_4
971 112 114 116 123 1 gd_19
972 114 116 117 118 1 gd_17
973 114 116 123 125 1 gd_20
974 116 117 118 120 1 gd_20
975 117 118 120 121 1 gd_4
976 116 123 125 126 1 gd_4
977 123 125 126 130 1 gd_19
978 126 125 129 128 1 gd_19
979 125 126 127 128 1 gd_17
980 125 126 130 132 1 gd_20
981 126 127 128 129 1 gd_17
982 127 128 129 125 1 gd_17
983 126 130 132 134 1 gd_4
984 130 132 134 142 1 gd_19
985 132 134 135 136 1 gd_17
986 132 134 142 144 1 gd_20
987 134 135 136 137 1 gd_17
988 135 136 137 139 1 gd_20
989 136 137 139 140 1 gd_4
990 134 142 144 146 1 gd_4
991 142 144 146 159 1 gd_19
992 144 146 147 148 1 gd_17
993 144 146 159 161 1 gd_20
994 146 147 148 149 1 gd_17
995 147 148 149 150 1 gd_17
996 148 149 150 152 1 gd_19
997 149 150 152 153 1 gd_4
998 150 152 153 154 1 gd_4
999 150 152 156 157 1 gd_4
1000 146 159 161 163 1 gd_4
1001 159 161 163 167 1 gd_19
1002 161 163 164 165 1 gd_17
1003 161 163 167 169 1 gd_20
1004 163 164 165 166 1 gd_12
1006 [ dihedrals ]
1007 ; ai aj ak al funct c0 c1 c2 c3
1008 7 3 9 8 2 gi_2
1009 9 7 11 10 2 gi_1
1010 11 9 13 12 2 gi_1
1011 13 11 17 14 2 gi_2
1012 17 13 19 18 2 gi_1
1013 19 17 21 20 2 gi_1
1014 21 19 26 22 2 gi_2
1015 22 25 24 23 2 gi_1
1016 26 21 28 27 2 gi_1
1017 28 26 30 29 2 gi_1
1018 30 28 36 31 2 gi_2
1019 32 35 34 33 2 gi_1
1020 36 30 38 37 2 gi_1
1021 38 36 40 39 2 gi_1
1022 40 38 53 41 2 gi_2
1023 41 45 43 42 2 gi_1
1024 42 43 47 51 2 gi_1
1025 42 45 49 51 2 gi_1
1026 43 42 47 44 2 gi_1
1027 43 42 45 49 2 gi_1
1028 43 47 51 49 2 gi_1
1029 45 42 49 46 2 gi_1
1030 45 42 43 47 2 gi_1
1031 45 49 51 47 2 gi_1
1032 47 51 43 48 2 gi_1
1033 49 51 45 50 2 gi_1
1034 51 47 49 52 2 gi_1
1035 53 40 55 54 2 gi_1
1036 55 53 57 56 2 gi_1
1037 58 57 60 59 2 gi_1
1038 60 58 62 61 2 gi_1
1039 62 60 70 63 2 gi_2
1040 63 66 65 64 2 gi_1
1041 64 66 68 67 2 gi_1
1042 64 65 67 68 2 gi_1
1043 65 67 68 66 2 gi_1
1044 65 64 66 68 2 gi_1
1045 66 64 65 67 2 gi_1
1046 68 66 67 69 2 gi_1
1047 70 62 72 71 2 gi_1
1048 72 70 74 73 2 gi_1
1049 74 72 79 75 2 gi_2
1050 74 77 76 75 2 gi_2
1051 79 74 81 80 2 gi_1
1052 81 79 83 82 2 gi_1
1053 83 81 94 84 2 gi_2
1054 94 83 96 95 2 gi_1
1055 96 94 98 97 2 gi_1
1056 98 96 103 99 2 gi_2
1057 99 101 102 100 2 gi_2
1058 103 98 105 104 2 gi_1
1059 105 103 107 106 2 gi_1
1060 107 105 112 108 2 gi_2
1061 112 107 114 113 2 gi_1
1062 114 112 116 115 2 gi_1
1063 116 114 123 117 2 gi_2
1064 117 120 119 118 2 gi_1
1065 118 122 121 120 2 gi_1
1066 123 116 125 124 2 gi_1
1067 125 123 126 129 2 gi_1
1068 126 125 130 127 2 gi_2
1069 130 126 132 131 2 gi_1
1070 132 130 134 133 2 gi_1
1071 134 132 142 135 2 gi_2
1072 136 139 138 137 2 gi_1
1073 137 141 140 139 2 gi_1
1074 142 134 144 143 2 gi_1
1075 144 142 146 145 2 gi_1
1076 146 144 159 147 2 gi_2
1077 150 149 152 151 2 gi_1
1078 150 156 153 152 2 gi_1
1079 152 155 154 153 2 gi_1
1080 152 158 157 156 2 gi_1
1081 159 146 161 160 2 gi_1
1082 161 159 163 162 2 gi_1
1083 163 161 167 164 2 gi_2
1084 167 163 169 168 2 gi_1
1086 [ virtual_sites3 ]
1087 ; ai aj ak al funct c0 c1
1088 3 7 1 2 1
1089 4 7 1 2 1
1090 90 87 88 89 1
1091 91 87 88 89 1
1093 [ virtual_sites3 ]
1094 ; ai aj ak al funct c0 c1
1095 12 11 9 13 2
1096 20 19 17 21 2
1097 29 28 26 30 2
1098 39 38 36 40 2
1099 44 43 42 47 2
1100 46 45 42 49 2
1101 48 47 43 51 2
1102 50 49 45 51 2
1103 52 51 47 49 2
1104 56 55 53 57 2
1105 61 60 58 62 2
1106 69 68 66 67 2
1107 73 72 70 74 2
1108 82 81 79 83 2
1109 97 96 94 98 2
1110 106 105 103 107 2
1111 115 114 112 116 2
1112 133 132 130 134 2
1113 145 144 142 146 2
1114 151 150 149 152 2
1115 162 161 159 163 2
1117 [ virtual_sites3 ]
1118 ; ai aj ak al funct c0 c1
1119 121 120 118 117 3
1120 122 120 118 117 -3
1121 140 139 137 136 3
1122 141 139 137 136 -3
1123 154 153 152 150 3
1124 155 153 152 150 -3
1125 157 156 152 150 3
1126 158 156 152 150 -3
1128 [ virtual_sites3 ]
1129 ; ai aj ak al funct c0 c1 c2
1130 5 7 1 2 -4
1131 6 7 1 2 4
1132 92 87 88 89 -4
1133 93 87 88 89 4
1135 ; Include Position restraint file
1136 #ifdef POSRES
1137 #include "posre.itp"
1138 #endif
1140 ; Include water topology
1141 #include "gromos43a1.ff/spc.itp"
1143 #ifdef POSRES_WATER
1144 ; Position restraint for each water oxygen
1145 [ position_restraints ]
1146 ; i funct fcx fcy fcz
1147 1 1 1000 1000 1000
1148 #endif
1150 ; Include topology for ions
1151 #include "gromos43a1.ff/ions.itp"
1153 [ system ]
1154 ; Name
1155 Protein (first fragment of regressiontests/complex/aminoacids.gro)
1157 [ molecules ]
1158 ; Compound #mols
1159 Protein 1
1160 ]]></String>
1161 </File>
1162 </OutputFiles>
1163 </ReferenceData>