[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos43a1_Pdb2gmxTest_ProducesMatchingTopology_11.xml
| blob | b4fba545fff35e015f3b4222e9002e91b8a2a30e |
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 (fourth fragment of regressiontests/complex/aminoacids.gro)</String>
8 <Int Name="Number of atoms">150</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 50 LYS rtp LYSH q +2.0
33 1 NL 50 LYS N 1 0.129 14.0067
34 2 H 50 LYS H1 1 0.248 1.008
35 3 H 50 LYS H2 1 0.248 1.008
36 4 H 50 LYS H3 1 0.248 1.008
37 5 CH1 50 LYS CA 2 0.127 13.019
38 6 CH2 50 LYS CB 2 0 14.027
39 7 CH2 50 LYS CG 3 0 14.027
40 8 CH2 50 LYS CD 3 0 14.027
41 9 CH2 50 LYS CE 4 0.127 14.027
42 10 NL 50 LYS NZ 4 0.129 14.0067
43 11 H 50 LYS HZ1 4 0.248 1.008
44 12 H 50 LYS HZ2 4 0.248 1.008
45 13 H 50 LYS HZ3 4 0.248 1.008
46 14 C 50 LYS C 5 0.38 12.011
47 15 O 50 LYS O 5 -0.38 15.9994 ; qtot 2
48 ; residue 51 SER rtp SER q 0.0
49 16 N 51 SER N 6 -0.28 14.0067
50 17 H 51 SER H 6 0.28 1.008
51 18 CH1 51 SER CA 7 0 13.019
52 19 CH2 51 SER CB 8 0.15 14.027
53 20 OA 51 SER OG 8 -0.548 15.9994
54 21 H 51 SER HG 8 0.398 1.008
55 22 C 51 SER C 9 0.38 12.011
56 23 O 51 SER O 9 -0.38 15.9994 ; qtot 2
57 ; residue 52 GLY rtp GLY q 0.0
58 24 N 52 GLY N 10 -0.28 14.0067
59 25 H 52 GLY H 10 0.28 1.008
60 26 CH2 52 GLY CA 11 0 14.027
61 27 C 52 GLY C 12 0.38 12.011
62 28 O 52 GLY O 12 -0.38 15.9994 ; qtot 2
63 ; residue 53 TYR rtp TYR q 0.0
64 29 N 53 TYR N 13 -0.28 14.0067
65 30 H 53 TYR H 13 0.28 1.008
66 31 CH1 53 TYR CA 14 0 13.019
67 32 CH2 53 TYR CB 14 0 14.027
68 33 C 53 TYR CG 14 0 12.011
69 34 C 53 TYR CD1 15 -0.1 12.011
70 35 HC 53 TYR HD1 15 0.1 1.008
71 36 C 53 TYR CD2 16 -0.1 12.011
72 37 HC 53 TYR HD2 16 0.1 1.008
73 38 C 53 TYR CE1 17 -0.1 12.011
74 39 HC 53 TYR HE1 17 0.1 1.008
75 40 C 53 TYR CE2 18 -0.1 12.011
76 41 HC 53 TYR HE2 18 0.1 1.008
77 42 C 53 TYR CZ 19 0.15 12.011
78 43 OA 53 TYR OH 19 -0.548 15.9994
79 44 H 53 TYR HH 19 0.398 1.008
80 45 C 53 TYR C 20 0.38 12.011
81 46 O 53 TYR O 20 -0.38 15.9994 ; qtot 2
82 ; residue 54 ASP rtp ASP q -1.0
83 47 N 54 ASP N 21 -0.28 14.0067
84 48 H 54 ASP H 21 0.28 1.008
85 49 CH1 54 ASP CA 22 0 13.019
86 50 CH2 54 ASP CB 22 0 14.027
87 51 C 54 ASP CG 23 0.27 12.011
88 52 OM 54 ASP OD1 23 -0.635 15.9994
89 53 OM 54 ASP OD2 23 -0.635 15.9994
90 54 C 54 ASP C 24 0.38 12.011
91 55 O 54 ASP O 24 -0.38 15.9994 ; qtot 1
92 ; residue 55 ALA rtp ALA q 0.0
93 56 N 55 ALA N 25 -0.28 14.0067
94 57 H 55 ALA H 25 0.28 1.008
95 58 CH1 55 ALA CA 26 0 13.019
96 59 CH3 55 ALA CB 26 0 15.035
97 60 C 55 ALA C 27 0.38 12.011
98 61 O 55 ALA O 27 -0.38 15.9994 ; qtot 1
99 ; residue 56 PRO rtp PRO q 0.0
100 62 N 56 PRO N 28 0 14.0067
101 63 CH1 56 PRO CA 29 0 13.019
102 64 CH2 56 PRO CB 29 0 14.027
103 65 CH2 56 PRO CG 30 0 14.027
104 66 CH2 56 PRO CD 30 0 14.027
105 67 C 56 PRO C 31 0.38 12.011
106 68 O 56 PRO O 31 -0.38 15.9994 ; qtot 1
107 ; residue 57 PHE rtp PHE q 0.0
108 69 N 57 PHE N 32 -0.28 14.0067
109 70 H 57 PHE H 32 0.28 1.008
110 71 CH1 57 PHE CA 33 0 13.019
111 72 CH2 57 PHE CB 33 0 14.027
112 73 C 57 PHE CG 33 0 12.011
113 74 C 57 PHE CD1 34 -0.1 12.011
114 75 HC 57 PHE HD1 34 0.1 1.008
115 76 C 57 PHE CD2 35 -0.1 12.011
116 77 HC 57 PHE HD2 35 0.1 1.008
117 78 C 57 PHE CE1 36 -0.1 12.011
118 79 HC 57 PHE HE1 36 0.1 1.008
119 80 C 57 PHE CE2 37 -0.1 12.011
120 81 HC 57 PHE HE2 37 0.1 1.008
121 82 C 57 PHE CZ 38 -0.1 12.011
122 83 HC 57 PHE HZ 38 0.1 1.008
123 84 C 57 PHE C 39 0.38 12.011
124 85 O 57 PHE O 39 -0.38 15.9994 ; qtot 1
125 ; residue 58 THR rtp THR q 0.0
126 86 N 58 THR N 40 -0.28 14.0067
127 87 H 58 THR H 40 0.28 1.008
128 88 CH1 58 THR CA 41 0 13.019
129 89 CH1 58 THR CB 42 0.15 13.019
130 90 OA 58 THR OG1 42 -0.548 15.9994
131 91 H 58 THR HG1 42 0.398 1.008
132 92 CH3 58 THR CG2 43 0 15.035
133 93 C 58 THR C 44 0.38 12.011
134 94 O 58 THR O 44 -0.38 15.9994 ; qtot 1
135 ; residue 59 ILE rtp ILE q 0.0
136 95 N 59 ILE N 45 -0.28 14.0067
137 96 H 59 ILE H 45 0.28 1.008
138 97 CH1 59 ILE CA 46 0 13.019
139 98 CH1 59 ILE CB 47 0 13.019
140 99 CH2 59 ILE CG1 47 0 14.027
141 100 CH3 59 ILE CG2 47 0 15.035
142 101 CH3 59 ILE CD 47 0 15.035
143 102 C 59 ILE C 48 0.38 12.011
144 103 O 59 ILE O 48 -0.38 15.9994 ; qtot 1
145 ; residue 60 HIS rtp HISB q 0.0
146 104 N 60 HIS N 49 -0.28 14.0067
147 105 H 60 HIS H 49 0.28 1.008
148 106 CH1 60 HIS CA 50 0 13.019
149 107 CH2 60 HIS CB 50 0 14.027
150 108 C 60 HIS CG 51 0.13 12.011
151 109 NR 60 HIS ND1 51 -0.58 14.0067
152 110 CR1 60 HIS CD2 51 0 13.019
153 111 CR1 60 HIS CE1 51 0.26 13.019
154 112 NR 60 HIS NE2 51 0 14.0067
155 113 H 60 HIS HE2 51 0.19 1.008
156 114 C 60 HIS C 52 0.38 12.011
157 115 O 60 HIS O 52 -0.38 15.9994 ; qtot 1
158 ; residue 61 VAL rtp VAL q 0.0
159 116 N 61 VAL N 53 -0.28 14.0067
160 117 H 61 VAL H 53 0.28 1.008
161 118 CH1 61 VAL CA 54 0 13.019
162 119 CH1 61 VAL CB 54 0 13.019
163 120 CH3 61 VAL CG1 54 0 15.035
164 121 CH3 61 VAL CG2 54 0 15.035
165 122 C 61 VAL C 55 0.38 12.011
166 123 O 61 VAL O 55 -0.38 15.9994 ; qtot 1
167 ; residue 62 CYS rtp CYSH q 0.0
168 124 N 62 CYS N 56 -0.28 14.0067
169 125 H 62 CYS H 56 0.28 1.008
170 126 CH1 62 CYS CA 57 0 13.019
171 127 CH2 62 CYS CB 57 0 14.027
172 128 S 62 CYS SG 58 -0.064 32.06
173 129 H 62 CYS HG 58 0.064 1.008
174 130 C 62 CYS C 59 0.38 12.011
175 131 O 62 CYS O 59 -0.38 15.9994 ; qtot 1
176 ; residue 63 GLY rtp GLY q 0.0
177 132 N 63 GLY N 60 -0.28 14.0067
178 133 H 63 GLY H 60 0.28 1.008
179 134 CH2 63 GLY CA 61 0 14.027
180 135 C 63 GLY C 62 0.38 12.011
181 136 O 63 GLY O 62 -0.38 15.9994 ; qtot 1
182 ; residue 64 ALA rtp ALA q 0.0
183 137 N 64 ALA N 63 -0.28 14.0067
184 138 H 64 ALA H 63 0.28 1.008
185 139 CH1 64 ALA CA 64 0 13.019
186 140 CH3 64 ALA CB 64 0 15.035
187 141 C 64 ALA C 65 0.38 12.011
188 142 O 64 ALA O 65 -0.38 15.9994 ; qtot 1
189 ; residue 65 PRO rtp PRO q -1.0
190 143 N 65 PRO N 66 0 14.0067
191 144 CH1 65 PRO CA 67 0 13.019
192 145 CH2 65 PRO CB 67 0 14.027
193 146 CH2 65 PRO CG 68 0 14.027
194 147 CH2 65 PRO CD 68 0 14.027
195 148 C 65 PRO C 69 0.27 12.011
196 149 OM 65 PRO O1 69 -0.635 15.9994
197 150 OM 65 PRO O2 69 -0.635 15.9994 ; qtot 0
199 [ bonds ]
200 ; ai aj funct c0 c1 c2 c3
201 1 2 2 gb_2
202 1 3 2 gb_2
203 1 4 2 gb_2
204 1 5 2 gb_20
205 5 6 2 gb_26
206 5 14 2 gb_26
207 6 7 2 gb_26
208 7 8 2 gb_26
209 8 9 2 gb_26
210 9 10 2 gb_20
211 10 11 2 gb_2
212 10 12 2 gb_2
213 10 13 2 gb_2
214 14 15 2 gb_4
215 14 16 2 gb_9
216 16 17 2 gb_2
217 16 18 2 gb_20
218 18 19 2 gb_26
219 18 22 2 gb_26
220 19 20 2 gb_17
221 20 21 2 gb_1
222 22 23 2 gb_4
223 22 24 2 gb_9
224 24 25 2 gb_2
225 24 26 2 gb_20
226 26 27 2 gb_26
227 27 28 2 gb_4
228 27 29 2 gb_9
229 29 30 2 gb_2
230 29 31 2 gb_20
231 31 32 2 gb_26
232 31 45 2 gb_26
233 32 33 2 gb_26
234 33 34 2 gb_15
235 33 36 2 gb_15
236 34 35 2 gb_3
237 34 38 2 gb_15
238 36 37 2 gb_3
239 36 40 2 gb_15
240 38 39 2 gb_3
241 38 42 2 gb_15
242 40 41 2 gb_3
243 40 42 2 gb_15
244 42 43 2 gb_12
245 43 44 2 gb_1
246 45 46 2 gb_4
247 45 47 2 gb_9
248 47 48 2 gb_2
249 47 49 2 gb_20
250 49 50 2 gb_26
251 49 54 2 gb_26
252 50 51 2 gb_26
253 51 52 2 gb_5
254 51 53 2 gb_5
255 54 55 2 gb_4
256 54 56 2 gb_9
257 56 57 2 gb_2
258 56 58 2 gb_20
259 58 59 2 gb_26
260 58 60 2 gb_26
261 60 61 2 gb_4
262 60 62 2 gb_9
263 62 63 2 gb_20
264 62 66 2 gb_20
265 63 64 2 gb_26
266 63 67 2 gb_26
267 64 65 2 gb_26
268 65 66 2 gb_26
269 67 68 2 gb_4
270 67 69 2 gb_9
271 69 70 2 gb_2
272 69 71 2 gb_20
273 71 72 2 gb_26
274 71 84 2 gb_26
275 72 73 2 gb_26
276 73 74 2 gb_15
277 73 76 2 gb_15
278 74 75 2 gb_3
279 74 78 2 gb_15
280 76 77 2 gb_3
281 76 80 2 gb_15
282 78 79 2 gb_3
283 78 82 2 gb_15
284 80 81 2 gb_3
285 80 82 2 gb_15
286 82 83 2 gb_3
287 84 85 2 gb_4
288 84 86 2 gb_9
289 86 87 2 gb_2
290 86 88 2 gb_20
291 88 89 2 gb_26
292 88 93 2 gb_26
293 89 90 2 gb_17
294 89 92 2 gb_26
295 90 91 2 gb_1
296 93 94 2 gb_4
297 93 95 2 gb_9
298 95 96 2 gb_2
299 95 97 2 gb_20
300 97 98 2 gb_26
301 97 102 2 gb_26
302 98 99 2 gb_26
303 98 100 2 gb_26
304 99 101 2 gb_26
305 102 103 2 gb_4
306 102 104 2 gb_9
307 104 105 2 gb_2
308 104 106 2 gb_20
309 106 107 2 gb_26
310 106 114 2 gb_26
311 107 108 2 gb_26
312 108 109 2 gb_9
313 108 110 2 gb_9
314 109 111 2 gb_9
315 110 112 2 gb_9
316 111 112 2 gb_9
317 112 113 2 gb_2
318 114 115 2 gb_4
319 114 116 2 gb_9
320 116 117 2 gb_2
321 116 118 2 gb_20
322 118 119 2 gb_26
323 118 122 2 gb_26
324 119 120 2 gb_26
325 119 121 2 gb_26
326 122 123 2 gb_4
327 122 124 2 gb_9
328 124 125 2 gb_2
329 124 126 2 gb_20
330 126 127 2 gb_26
331 126 130 2 gb_26
332 127 128 2 gb_30
333 128 129 2 gb_7
334 130 131 2 gb_4
335 130 132 2 gb_9
336 132 133 2 gb_2
337 132 134 2 gb_20
338 134 135 2 gb_26
339 135 136 2 gb_4
340 135 137 2 gb_9
341 137 138 2 gb_2
342 137 139 2 gb_20
343 139 140 2 gb_26
344 139 141 2 gb_26
345 141 142 2 gb_4
346 141 143 2 gb_9
347 143 144 2 gb_20
348 143 147 2 gb_20
349 144 145 2 gb_26
350 144 148 2 gb_26
351 145 146 2 gb_26
352 146 147 2 gb_26
353 148 149 2 gb_5
354 148 150 2 gb_5
356 [ pairs ]
357 ; ai aj funct c0 c1 c2 c3
358 1 7 1
359 1 15 1
360 1 16 1
361 2 6 1
362 2 14 1
363 3 6 1
364 3 14 1
365 4 6 1
366 4 14 1
367 5 8 1
368 5 17 1
369 5 18 1
370 6 9 1
371 6 15 1
372 6 16 1
373 7 10 1
374 7 14 1
375 8 11 1
376 8 12 1
377 8 13 1
378 14 19 1
379 14 22 1
380 15 17 1
381 15 18 1
382 16 20 1
383 16 23 1
384 16 24 1
385 17 19 1
386 17 22 1
387 18 21 1
388 18 25 1
389 18 26 1
390 19 23 1
391 19 24 1
392 20 22 1
393 22 27 1
394 23 25 1
395 23 26 1
396 24 28 1
397 24 29 1
398 25 27 1
399 26 30 1
400 26 31 1
401 27 32 1
402 27 45 1
403 28 30 1
404 28 31 1
405 29 33 1
406 29 46 1
407 29 47 1
408 30 32 1
409 30 45 1
410 31 34 1
411 31 36 1
412 31 48 1
413 31 49 1
414 32 46 1
415 32 47 1
416 33 45 1
417 38 44 1
418 40 44 1
419 45 50 1
420 45 54 1
421 46 48 1
422 46 49 1
423 47 51 1
424 47 55 1
425 47 56 1
426 48 50 1
427 48 54 1
428 49 52 1
429 49 53 1
430 49 57 1
431 49 58 1
432 50 55 1
433 50 56 1
434 51 54 1
435 54 59 1
436 54 60 1
437 55 57 1
438 55 58 1
439 56 61 1
440 56 62 1
441 57 59 1
442 57 60 1
443 58 63 1
444 58 66 1
445 59 61 1
446 59 62 1
447 60 64 1
448 60 65 1
449 60 67 1
450 61 63 1
451 61 66 1
452 62 68 1
453 62 69 1
454 63 70 1
455 63 71 1
456 64 68 1
457 64 69 1
458 65 67 1
459 66 67 1
460 67 72 1
461 67 84 1
462 68 70 1
463 68 71 1
464 69 73 1
465 69 85 1
466 69 86 1
467 70 72 1
468 70 84 1
469 71 74 1
470 71 76 1
471 71 87 1
472 71 88 1
473 72 85 1
474 72 86 1
475 73 84 1
476 84 89 1
477 84 93 1
478 85 87 1
479 85 88 1
480 86 90 1
481 86 92 1
482 86 94 1
483 86 95 1
484 87 89 1
485 87 93 1
486 88 91 1
487 88 96 1
488 88 97 1
489 89 94 1
490 89 95 1
491 90 93 1
492 91 92 1
493 92 93 1
494 93 98 1
495 93 102 1
496 94 96 1
497 94 97 1
498 95 99 1
499 95 100 1
500 95 103 1
501 95 104 1
502 96 98 1
503 96 102 1
504 97 101 1
505 97 105 1
506 97 106 1
507 98 103 1
508 98 104 1
509 99 102 1
510 100 101 1
511 100 102 1
512 102 107 1
513 102 114 1
514 103 105 1
515 103 106 1
516 104 108 1
517 104 115 1
518 104 116 1
519 105 107 1
520 105 114 1
521 106 109 1
522 106 110 1
523 106 117 1
524 106 118 1
525 107 115 1
526 107 116 1
527 108 114 1
528 114 119 1
529 114 122 1
530 115 117 1
531 115 118 1
532 116 120 1
533 116 121 1
534 116 123 1
535 116 124 1
536 117 119 1
537 117 122 1
538 118 125 1
539 118 126 1
540 119 123 1
541 119 124 1
542 120 122 1
543 121 122 1
544 122 127 1
545 122 130 1
546 123 125 1
547 123 126 1
548 124 128 1
549 124 131 1
550 124 132 1
551 125 127 1
552 125 130 1
553 126 129 1
554 126 133 1
555 126 134 1
556 127 131 1
557 127 132 1
558 128 130 1
559 130 135 1
560 131 133 1
561 131 134 1
562 132 136 1
563 132 137 1
564 133 135 1
565 134 138 1
566 134 139 1
567 135 140 1
568 135 141 1
569 136 138 1
570 136 139 1
571 137 142 1
572 137 143 1
573 138 140 1
574 138 141 1
575 139 144 1
576 139 147 1
577 140 142 1
578 140 143 1
579 141 145 1
580 141 146 1
581 141 148 1
582 142 144 1
583 142 147 1
584 143 149 1
585 143 150 1
586 145 149 1
587 145 150 1
588 146 148 1
589 147 148 1
591 [ angles ]
592 ; ai aj ak funct c0 c1 c2 c3
593 2 1 3 2 ga_9
594 2 1 4 2 ga_9
595 2 1 5 2 ga_10
596 3 1 4 2 ga_9
597 3 1 5 2 ga_10
598 4 1 5 2 ga_10
599 1 5 6 2 ga_12
600 1 5 14 2 ga_12
601 6 5 14 2 ga_12
602 5 6 7 2 ga_14
603 6 7 8 2 ga_14
604 7 8 9 2 ga_14
605 8 9 10 2 ga_14
606 9 10 11 2 ga_10
607 9 10 12 2 ga_10
608 9 10 13 2 ga_10
609 11 10 12 2 ga_9
610 11 10 13 2 ga_9
611 12 10 13 2 ga_9
612 5 14 15 2 ga_29
613 5 14 16 2 ga_18
614 15 14 16 2 ga_32
615 14 16 17 2 ga_31
616 14 16 18 2 ga_30
617 17 16 18 2 ga_17
618 16 18 19 2 ga_12
619 16 18 22 2 ga_12
620 19 18 22 2 ga_12
621 18 19 20 2 ga_12
622 19 20 21 2 ga_11
623 18 22 23 2 ga_29
624 18 22 24 2 ga_18
625 23 22 24 2 ga_32
626 22 24 25 2 ga_31
627 22 24 26 2 ga_30
628 25 24 26 2 ga_17
629 24 26 27 2 ga_12
630 26 27 28 2 ga_29
631 26 27 29 2 ga_18
632 28 27 29 2 ga_32
633 27 29 30 2 ga_31
634 27 29 31 2 ga_30
635 30 29 31 2 ga_17
636 29 31 32 2 ga_12
637 29 31 45 2 ga_12
638 32 31 45 2 ga_12
639 31 32 33 2 ga_14
640 32 33 34 2 ga_26
641 32 33 36 2 ga_26
642 34 33 36 2 ga_26
643 33 34 35 2 ga_24
644 33 34 38 2 ga_26
645 35 34 38 2 ga_24
646 33 36 37 2 ga_24
647 33 36 40 2 ga_26
648 37 36 40 2 ga_24
649 34 38 39 2 ga_24
650 34 38 42 2 ga_26
651 39 38 42 2 ga_24
652 36 40 41 2 ga_24
653 36 40 42 2 ga_26
654 41 40 42 2 ga_24
655 38 42 40 2 ga_26
656 38 42 43 2 ga_26
657 40 42 43 2 ga_26
658 42 43 44 2 ga_11
659 31 45 46 2 ga_29
660 31 45 47 2 ga_18
661 46 45 47 2 ga_32
662 45 47 48 2 ga_31
663 45 47 49 2 ga_30
664 48 47 49 2 ga_17
665 47 49 50 2 ga_12
666 47 49 54 2 ga_12
667 50 49 54 2 ga_12
668 49 50 51 2 ga_14
669 50 51 52 2 ga_21
670 50 51 53 2 ga_21
671 52 51 53 2 ga_37
672 49 54 55 2 ga_29
673 49 54 56 2 ga_18
674 55 54 56 2 ga_32
675 54 56 57 2 ga_31
676 54 56 58 2 ga_30
677 57 56 58 2 ga_17
678 56 58 59 2 ga_12
679 56 58 60 2 ga_12
680 59 58 60 2 ga_12
681 58 60 61 2 ga_29
682 58 60 62 2 ga_18
683 61 60 62 2 ga_32
684 60 62 63 2 ga_30
685 60 62 66 2 ga_30
686 63 62 66 2 ga_20
687 62 63 64 2 ga_12
688 62 63 67 2 ga_12
689 64 63 67 2 ga_12
690 63 64 65 2 ga_12
691 64 65 66 2 ga_12
692 62 66 65 2 ga_12
693 63 67 68 2 ga_29
694 63 67 69 2 ga_18
695 68 67 69 2 ga_32
696 67 69 70 2 ga_31
697 67 69 71 2 ga_30
698 70 69 71 2 ga_17
699 69 71 72 2 ga_12
700 69 71 84 2 ga_12
701 72 71 84 2 ga_12
702 71 72 73 2 ga_14
703 72 73 74 2 ga_26
704 72 73 76 2 ga_26
705 74 73 76 2 ga_26
706 73 74 75 2 ga_24
707 73 74 78 2 ga_26
708 75 74 78 2 ga_24
709 73 76 77 2 ga_24
710 73 76 80 2 ga_26
711 77 76 80 2 ga_24
712 74 78 79 2 ga_24
713 74 78 82 2 ga_26
714 79 78 82 2 ga_24
715 76 80 81 2 ga_24
716 76 80 82 2 ga_26
717 81 80 82 2 ga_24
718 78 82 80 2 ga_26
719 78 82 83 2 ga_24
720 80 82 83 2 ga_24
721 71 84 85 2 ga_29
722 71 84 86 2 ga_18
723 85 84 86 2 ga_32
724 84 86 87 2 ga_31
725 84 86 88 2 ga_30
726 87 86 88 2 ga_17
727 86 88 89 2 ga_12
728 86 88 93 2 ga_12
729 89 88 93 2 ga_12
730 88 89 90 2 ga_12
731 88 89 92 2 ga_14
732 90 89 92 2 ga_14
733 89 90 91 2 ga_11
734 88 93 94 2 ga_29
735 88 93 95 2 ga_18
736 94 93 95 2 ga_32
737 93 95 96 2 ga_31
738 93 95 97 2 ga_30
739 96 95 97 2 ga_17
740 95 97 98 2 ga_12
741 95 97 102 2 ga_12
742 98 97 102 2 ga_12
743 97 98 99 2 ga_14
744 97 98 100 2 ga_14
745 99 98 100 2 ga_14
746 98 99 101 2 ga_14
747 97 102 103 2 ga_29
748 97 102 104 2 ga_18
749 103 102 104 2 ga_32
750 102 104 105 2 ga_31
751 102 104 106 2 ga_30
752 105 104 106 2 ga_17
753 104 106 107 2 ga_12
754 104 106 114 2 ga_12
755 107 106 114 2 ga_12
756 106 107 108 2 ga_14
757 107 108 109 2 ga_36
758 107 108 110 2 ga_36
759 109 108 110 2 ga_6
760 108 109 111 2 ga_6
761 108 110 112 2 ga_6
762 109 111 112 2 ga_6
763 110 112 111 2 ga_6
764 110 112 113 2 ga_35
765 111 112 113 2 ga_35
766 106 114 115 2 ga_29
767 106 114 116 2 ga_18
768 115 114 116 2 ga_32
769 114 116 117 2 ga_31
770 114 116 118 2 ga_30
771 117 116 118 2 ga_17
772 116 118 119 2 ga_12
773 116 118 122 2 ga_12
774 119 118 122 2 ga_12
775 118 119 120 2 ga_14
776 118 119 121 2 ga_14
777 120 119 121 2 ga_14
778 118 122 123 2 ga_29
779 118 122 124 2 ga_18
780 123 122 124 2 ga_32
781 122 124 125 2 ga_31
782 122 124 126 2 ga_30
783 125 124 126 2 ga_17
784 124 126 127 2 ga_12
785 124 126 130 2 ga_12
786 127 126 130 2 ga_12
787 126 127 128 2 ga_15
788 127 128 129 2 ga_2
789 126 130 131 2 ga_29
790 126 130 132 2 ga_18
791 131 130 132 2 ga_32
792 130 132 133 2 ga_31
793 130 132 134 2 ga_30
794 133 132 134 2 ga_17
795 132 134 135 2 ga_12
796 134 135 136 2 ga_29
797 134 135 137 2 ga_18
798 136 135 137 2 ga_32
799 135 137 138 2 ga_31
800 135 137 139 2 ga_30
801 138 137 139 2 ga_17
802 137 139 140 2 ga_12
803 137 139 141 2 ga_12
804 140 139 141 2 ga_12
805 139 141 142 2 ga_29
806 139 141 143 2 ga_18
807 142 141 143 2 ga_32
808 141 143 144 2 ga_30
809 141 143 147 2 ga_30
810 144 143 147 2 ga_20
811 143 144 145 2 ga_12
812 143 144 148 2 ga_12
813 145 144 148 2 ga_12
814 144 145 146 2 ga_12
815 145 146 147 2 ga_12
816 143 147 146 2 ga_12
817 144 148 149 2 ga_21
818 144 148 150 2 ga_21
819 149 148 150 2 ga_37
821 [ dihedrals ]
822 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
823 2 1 5 14 1 gd_19
824 1 5 6 7 1 gd_17
825 1 5 14 16 1 gd_20
826 5 6 7 8 1 gd_17
827 6 7 8 9 1 gd_17
828 7 8 9 10 1 gd_17
829 8 9 10 11 1 gd_14
830 5 14 16 18 1 gd_4
831 14 16 18 22 1 gd_19
832 16 18 19 20 1 gd_17
833 16 18 22 24 1 gd_20
834 18 19 20 21 1 gd_12
835 18 22 24 26 1 gd_4
836 22 24 26 27 1 gd_19
837 24 26 27 29 1 gd_20
838 26 27 29 31 1 gd_4
839 27 29 31 45 1 gd_19
840 29 31 32 33 1 gd_17
841 29 31 45 47 1 gd_20
842 31 32 33 34 1 gd_20
843 38 42 43 44 1 gd_2
844 31 45 47 49 1 gd_4
845 45 47 49 54 1 gd_19
846 47 49 50 51 1 gd_17
847 47 49 54 56 1 gd_20
848 49 50 51 52 1 gd_20
849 49 54 56 58 1 gd_4
850 54 56 58 60 1 gd_19
851 56 58 60 62 1 gd_20
852 58 60 62 63 1 gd_4
853 60 62 63 67 1 gd_19
854 63 62 66 65 1 gd_19
855 62 63 64 65 1 gd_17
856 62 63 67 69 1 gd_20
857 63 64 65 66 1 gd_17
858 64 65 66 62 1 gd_17
859 63 67 69 71 1 gd_4
860 67 69 71 84 1 gd_19
861 69 71 72 73 1 gd_17
862 69 71 84 86 1 gd_20
863 71 72 73 74 1 gd_20
864 71 84 86 88 1 gd_4
865 84 86 88 93 1 gd_19
866 86 88 89 90 1 gd_17
867 86 88 93 95 1 gd_20
868 88 89 90 91 1 gd_12
869 88 93 95 97 1 gd_4
870 93 95 97 102 1 gd_19
871 95 97 98 99 1 gd_17
872 95 97 102 104 1 gd_20
873 97 98 99 101 1 gd_17
874 97 102 104 106 1 gd_4
875 102 104 106 114 1 gd_19
876 104 106 107 108 1 gd_17
877 104 106 114 116 1 gd_20
878 106 107 108 109 1 gd_20
879 106 114 116 118 1 gd_4
880 114 116 118 122 1 gd_19
881 116 118 119 120 1 gd_17
882 116 118 122 124 1 gd_20
883 118 122 124 126 1 gd_4
884 122 124 126 130 1 gd_19
885 124 126 127 128 1 gd_17
886 124 126 130 132 1 gd_20
887 126 127 128 129 1 gd_13
888 126 130 132 134 1 gd_4
889 130 132 134 135 1 gd_19
890 132 134 135 137 1 gd_20
891 134 135 137 139 1 gd_4
892 135 137 139 141 1 gd_19
893 137 139 141 143 1 gd_20
894 139 141 143 144 1 gd_4
895 141 143 144 148 1 gd_19
896 144 143 147 146 1 gd_19
897 143 144 145 146 1 gd_17
898 143 144 148 150 1 gd_20
899 144 145 146 147 1 gd_17
900 145 146 147 143 1 gd_17
902 [ dihedrals ]
903 ; ai aj ak al funct c0 c1 c2 c3
904 5 1 14 6 2 gi_2
905 14 5 16 15 2 gi_1
906 16 14 18 17 2 gi_1
907 18 16 22 19 2 gi_2
908 22 18 24 23 2 gi_1
909 24 22 26 25 2 gi_1
910 27 26 29 28 2 gi_1
911 29 27 31 30 2 gi_1
912 31 29 45 32 2 gi_2
913 32 36 34 33 2 gi_1
914 33 34 38 42 2 gi_1
915 33 36 40 42 2 gi_1
916 34 33 38 35 2 gi_1
917 34 33 36 40 2 gi_1
918 34 38 42 40 2 gi_1
919 36 33 40 37 2 gi_1
920 36 33 34 38 2 gi_1
921 36 40 42 38 2 gi_1
922 38 42 34 39 2 gi_1
923 40 42 36 41 2 gi_1
924 42 38 40 43 2 gi_1
925 45 31 47 46 2 gi_1
926 47 45 49 48 2 gi_1
927 49 47 54 50 2 gi_2
928 50 53 52 51 2 gi_1
929 54 49 56 55 2 gi_1
930 56 54 58 57 2 gi_1
931 58 56 60 59 2 gi_2
932 60 58 62 61 2 gi_1
933 62 60 63 66 2 gi_1
934 63 62 67 64 2 gi_2
935 67 63 69 68 2 gi_1
936 69 67 71 70 2 gi_1
937 71 69 84 72 2 gi_2
938 72 76 74 73 2 gi_1
939 73 74 78 82 2 gi_1
940 73 76 80 82 2 gi_1
941 74 73 78 75 2 gi_1
942 74 73 76 80 2 gi_1
943 74 78 82 80 2 gi_1
944 76 73 80 77 2 gi_1
945 76 73 74 78 2 gi_1
946 76 80 82 78 2 gi_1
947 78 82 74 79 2 gi_1
948 80 82 76 81 2 gi_1
949 82 78 80 83 2 gi_1
950 84 71 86 85 2 gi_1
951 86 84 88 87 2 gi_1
952 88 86 93 89 2 gi_2
953 88 92 90 89 2 gi_2
954 93 88 95 94 2 gi_1
955 95 93 97 96 2 gi_1
956 97 95 102 98 2 gi_2
957 97 100 99 98 2 gi_2
958 102 97 104 103 2 gi_1
959 104 102 106 105 2 gi_1
960 106 104 114 107 2 gi_2
961 107 110 109 108 2 gi_1
962 108 110 112 111 2 gi_1
963 108 109 111 112 2 gi_1
964 109 111 112 110 2 gi_1
965 109 108 110 112 2 gi_1
966 110 108 109 111 2 gi_1
967 112 110 111 113 2 gi_1
968 114 106 116 115 2 gi_1
969 116 114 118 117 2 gi_1
970 118 116 122 119 2 gi_2
971 118 120 121 119 2 gi_2
972 122 118 124 123 2 gi_1
973 124 122 126 125 2 gi_1
974 126 124 130 127 2 gi_2
975 130 126 132 131 2 gi_1
976 132 130 134 133 2 gi_1
977 135 134 137 136 2 gi_1
978 137 135 139 138 2 gi_1
979 139 137 141 140 2 gi_2
980 141 139 143 142 2 gi_1
981 143 141 144 147 2 gi_1
982 144 143 148 145 2 gi_2
983 148 144 150 149 2 gi_1
985 ; Include Position restraint file
986 #ifdef POSRES
987 #include "posre.itp"
988 #endif
990 ; Include water topology
991 #include "gromos43a1.ff/spce.itp"
993 #ifdef POSRES_WATER
994 ; Position restraint for each water oxygen
995 [ position_restraints ]
996 ; i funct fcx fcy fcz
997 1 1 1000 1000 1000
998 #endif
1000 ; Include topology for ions
1001 #include "gromos43a1.ff/ions.itp"
1003 [ system ]
1004 ; Name
1005 Protein (fourth fragment of regressiontests/complex/aminoacids.gro)
1007 [ molecules ]
1008 ; Compound #mols
1009 Protein 1
1010 ]]></String>
1011 </File>
1012 </OutputFiles>
1013 </ReferenceData>