[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos43a1_Pdb2gmxTest_ProducesMatchingTopology_15.xml
| blob | 7093c846a4356f4b1cf42c3d19657cb6a07b91e3 |
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">154</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 MNH3 50 LYS MN1 1 0 8.51535
34 2 MNH3 50 LYS MN2 1 0 8.51535
35 3 NL 50 LYS N 1 0.129 0
36 4 H 50 LYS H1 1 0.248 0
37 5 H 50 LYS H2 1 0.248 0
38 6 H 50 LYS H3 1 0.248 0
39 7 CH1 50 LYS CA 2 0.127 13.019
40 8 CH2 50 LYS CB 2 0 14.027
41 9 CH2 50 LYS CG 3 0 14.027
42 10 CH2 50 LYS CD 3 0 14.027
43 11 CH2 50 LYS CE 4 0.127 14.027
44 12 MNH3 50 LYS MNZ1 4 0 8.51535
45 13 MNH3 50 LYS MNZ2 4 0 8.51535
46 14 NL 50 LYS NZ 4 0.129 0
47 15 H 50 LYS HZ1 4 0.248 0
48 16 H 50 LYS HZ2 4 0.248 0
49 17 H 50 LYS HZ3 4 0.248 0
50 18 C 50 LYS C 5 0.38 12.011
51 19 O 50 LYS O 5 -0.38 15.9994 ; qtot 2
52 ; residue 51 SER rtp SER q 0.0
53 20 N 51 SER N 6 -0.28 15.0147
54 21 H 51 SER H 6 0.28 0
55 22 CH1 51 SER CA 7 0 13.019
56 23 CH2 51 SER CB 8 0.15 14.027
57 24 OA 51 SER OG 8 -0.548 15.9994
58 25 H 51 SER HG 8 0.398 1.008
59 26 C 51 SER C 9 0.38 12.011
60 27 O 51 SER O 9 -0.38 15.9994 ; qtot 2
61 ; residue 52 GLY rtp GLY q 0.0
62 28 N 52 GLY N 10 -0.28 15.0147
63 29 H 52 GLY H 10 0.28 0
64 30 CH2 52 GLY CA 11 0 14.027
65 31 C 52 GLY C 12 0.38 12.011
66 32 O 52 GLY O 12 -0.38 15.9994 ; qtot 2
67 ; residue 53 TYR rtp TYR q 0.0
68 33 N 53 TYR N 13 -0.28 15.0147
69 34 H 53 TYR H 13 0.28 0
70 35 CH1 53 TYR CA 14 0 13.019
71 36 CH2 53 TYR CB 14 0 14.027
72 37 C 53 TYR CG 14 0 12.011
73 38 C 53 TYR CD1 15 -0.1 13.019
74 39 HC 53 TYR HD1 15 0.1 0
75 40 C 53 TYR CD2 16 -0.1 13.019
76 41 HC 53 TYR HD2 16 0.1 0
77 42 C 53 TYR CE1 17 -0.1 13.019
78 43 HC 53 TYR HE1 17 0.1 0
79 44 C 53 TYR CE2 18 -0.1 13.019
80 45 HC 53 TYR HE2 18 0.1 0
81 46 C 53 TYR CZ 19 0.15 12.011
82 47 OA 53 TYR OH 19 -0.548 15.9994
83 48 H 53 TYR HH 19 0.398 1.008
84 49 C 53 TYR C 20 0.38 12.011
85 50 O 53 TYR O 20 -0.38 15.9994 ; qtot 2
86 ; residue 54 ASP rtp ASP q -1.0
87 51 N 54 ASP N 21 -0.28 15.0147
88 52 H 54 ASP H 21 0.28 0
89 53 CH1 54 ASP CA 22 0 13.019
90 54 CH2 54 ASP CB 22 0 14.027
91 55 C 54 ASP CG 23 0.27 12.011
92 56 OM 54 ASP OD1 23 -0.635 15.9994
93 57 OM 54 ASP OD2 23 -0.635 15.9994
94 58 C 54 ASP C 24 0.38 12.011
95 59 O 54 ASP O 24 -0.38 15.9994 ; qtot 1
96 ; residue 55 ALA rtp ALA q 0.0
97 60 N 55 ALA N 25 -0.28 15.0147
98 61 H 55 ALA H 25 0.28 0
99 62 CH1 55 ALA CA 26 0 13.019
100 63 CH3 55 ALA CB 26 0 15.035
101 64 C 55 ALA C 27 0.38 12.011
102 65 O 55 ALA O 27 -0.38 15.9994 ; qtot 1
103 ; residue 56 PRO rtp PRO q 0.0
104 66 N 56 PRO N 28 0 14.0067
105 67 CH1 56 PRO CA 29 0 13.019
106 68 CH2 56 PRO CB 29 0 14.027
107 69 CH2 56 PRO CG 30 0 14.027
108 70 CH2 56 PRO CD 30 0 14.027
109 71 C 56 PRO C 31 0.38 12.011
110 72 O 56 PRO O 31 -0.38 15.9994 ; qtot 1
111 ; residue 57 PHE rtp PHE q 0.0
112 73 N 57 PHE N 32 -0.28 15.0147
113 74 H 57 PHE H 32 0.28 0
114 75 CH1 57 PHE CA 33 0 13.019
115 76 CH2 57 PHE CB 33 0 14.027
116 77 C 57 PHE CG 33 0 12.011
117 78 C 57 PHE CD1 34 -0.1 13.019
118 79 HC 57 PHE HD1 34 0.1 0
119 80 C 57 PHE CD2 35 -0.1 13.019
120 81 HC 57 PHE HD2 35 0.1 0
121 82 C 57 PHE CE1 36 -0.1 13.019
122 83 HC 57 PHE HE1 36 0.1 0
123 84 C 57 PHE CE2 37 -0.1 13.019
124 85 HC 57 PHE HE2 37 0.1 0
125 86 C 57 PHE CZ 38 -0.1 13.019
126 87 HC 57 PHE HZ 38 0.1 0
127 88 C 57 PHE C 39 0.38 12.011
128 89 O 57 PHE O 39 -0.38 15.9994 ; qtot 1
129 ; residue 58 THR rtp THR q 0.0
130 90 N 58 THR N 40 -0.28 15.0147
131 91 H 58 THR H 40 0.28 0
132 92 CH1 58 THR CA 41 0 13.019
133 93 CH1 58 THR CB 42 0.15 13.019
134 94 OA 58 THR OG1 42 -0.548 15.9994
135 95 H 58 THR HG1 42 0.398 1.008
136 96 CH3 58 THR CG2 43 0 15.035
137 97 C 58 THR C 44 0.38 12.011
138 98 O 58 THR O 44 -0.38 15.9994 ; qtot 1
139 ; residue 59 ILE rtp ILE q 0.0
140 99 N 59 ILE N 45 -0.28 15.0147
141 100 H 59 ILE H 45 0.28 0
142 101 CH1 59 ILE CA 46 0 13.019
143 102 CH1 59 ILE CB 47 0 13.019
144 103 CH2 59 ILE CG1 47 0 14.027
145 104 CH3 59 ILE CG2 47 0 15.035
146 105 CH3 59 ILE CD 47 0 15.035
147 106 C 59 ILE C 48 0.38 12.011
148 107 O 59 ILE O 48 -0.38 15.9994 ; qtot 1
149 ; residue 60 HIS rtp HISB q 0.0
150 108 N 60 HIS N 49 -0.28 15.0147
151 109 H 60 HIS H 49 0.28 0
152 110 CH1 60 HIS CA 50 0 13.019
153 111 CH2 60 HIS CB 50 0 14.027
154 112 C 60 HIS CG 51 0.13 12.011
155 113 NR 60 HIS ND1 51 -0.58 14.0067
156 114 CR1 60 HIS CD2 51 0 13.019
157 115 CR1 60 HIS CE1 51 0.26 13.019
158 116 NR 60 HIS NE2 51 0 15.0147
159 117 H 60 HIS HE2 51 0.19 0
160 118 C 60 HIS C 52 0.38 12.011
161 119 O 60 HIS O 52 -0.38 15.9994 ; qtot 1
162 ; residue 61 VAL rtp VAL q 0.0
163 120 N 61 VAL N 53 -0.28 15.0147
164 121 H 61 VAL H 53 0.28 0
165 122 CH1 61 VAL CA 54 0 13.019
166 123 CH1 61 VAL CB 54 0 13.019
167 124 CH3 61 VAL CG1 54 0 15.035
168 125 CH3 61 VAL CG2 54 0 15.035
169 126 C 61 VAL C 55 0.38 12.011
170 127 O 61 VAL O 55 -0.38 15.9994 ; qtot 1
171 ; residue 62 CYS rtp CYSH q 0.0
172 128 N 62 CYS N 56 -0.28 15.0147
173 129 H 62 CYS H 56 0.28 0
174 130 CH1 62 CYS CA 57 0 13.019
175 131 CH2 62 CYS CB 57 0 14.027
176 132 S 62 CYS SG 58 -0.064 32.06
177 133 H 62 CYS HG 58 0.064 1.008
178 134 C 62 CYS C 59 0.38 12.011
179 135 O 62 CYS O 59 -0.38 15.9994 ; qtot 1
180 ; residue 63 GLY rtp GLY q 0.0
181 136 N 63 GLY N 60 -0.28 15.0147
182 137 H 63 GLY H 60 0.28 0
183 138 CH2 63 GLY CA 61 0 14.027
184 139 C 63 GLY C 62 0.38 12.011
185 140 O 63 GLY O 62 -0.38 15.9994 ; qtot 1
186 ; residue 64 ALA rtp ALA q 0.0
187 141 N 64 ALA N 63 -0.28 15.0147
188 142 H 64 ALA H 63 0.28 0
189 143 CH1 64 ALA CA 64 0 13.019
190 144 CH3 64 ALA CB 64 0 15.035
191 145 C 64 ALA C 65 0.38 12.011
192 146 O 64 ALA O 65 -0.38 15.9994 ; qtot 1
193 ; residue 65 PRO rtp PRO q -1.0
194 147 N 65 PRO N 66 0 14.0067
195 148 CH1 65 PRO CA 67 0 13.019
196 149 CH2 65 PRO CB 67 0 14.027
197 150 CH2 65 PRO CG 68 0 14.027
198 151 CH2 65 PRO CD 68 0 14.027
199 152 C 65 PRO C 69 0.27 12.011
200 153 OM 65 PRO O1 69 -0.635 15.9994
201 154 OM 65 PRO O2 69 -0.635 15.9994 ; qtot 0
203 [ bonds ]
204 ; ai aj funct c0 c1 c2 c3
205 3 4 2 gb_2
206 3 5 2 gb_2
207 3 6 2 gb_2
208 3 7 2 gb_20
209 7 8 2 gb_26
210 7 18 2 gb_26
211 8 9 2 gb_26
212 9 10 2 gb_26
213 10 11 2 gb_26
214 11 14 2 gb_20
215 14 15 2 gb_2
216 14 16 2 gb_2
217 14 17 2 gb_2
218 18 19 2 gb_4
219 18 20 2 gb_9
220 20 21 2 gb_2
221 20 22 2 gb_20
222 22 23 2 gb_26
223 22 26 2 gb_26
224 23 24 2 gb_17
225 24 25 2 gb_1
226 26 27 2 gb_4
227 26 28 2 gb_9
228 28 29 2 gb_2
229 28 30 2 gb_20
230 30 31 2 gb_26
231 31 32 2 gb_4
232 31 33 2 gb_9
233 33 34 2 gb_2
234 33 35 2 gb_20
235 35 36 2 gb_26
236 35 49 2 gb_26
237 36 37 2 gb_26
238 37 38 2 gb_15
239 37 40 2 gb_15
240 38 39 2 gb_3
241 38 42 2 gb_15
242 40 41 2 gb_3
243 40 44 2 gb_15
244 42 43 2 gb_3
245 42 46 2 gb_15
246 44 45 2 gb_3
247 44 46 2 gb_15
248 46 47 2 gb_12
249 47 48 2 gb_1
250 49 50 2 gb_4
251 49 51 2 gb_9
252 51 52 2 gb_2
253 51 53 2 gb_20
254 53 54 2 gb_26
255 53 58 2 gb_26
256 54 55 2 gb_26
257 55 56 2 gb_5
258 55 57 2 gb_5
259 58 59 2 gb_4
260 58 60 2 gb_9
261 60 61 2 gb_2
262 60 62 2 gb_20
263 62 63 2 gb_26
264 62 64 2 gb_26
265 64 65 2 gb_4
266 64 66 2 gb_9
267 66 67 2 gb_20
268 66 70 2 gb_20
269 67 68 2 gb_26
270 67 71 2 gb_26
271 68 69 2 gb_26
272 69 70 2 gb_26
273 71 72 2 gb_4
274 71 73 2 gb_9
275 73 74 2 gb_2
276 73 75 2 gb_20
277 75 76 2 gb_26
278 75 88 2 gb_26
279 76 77 2 gb_26
280 77 78 2 gb_15
281 77 80 2 gb_15
282 78 79 2 gb_3
283 78 82 2 gb_15
284 80 81 2 gb_3
285 80 84 2 gb_15
286 82 83 2 gb_3
287 82 86 2 gb_15
288 84 85 2 gb_3
289 84 86 2 gb_15
290 86 87 2 gb_3
291 88 89 2 gb_4
292 88 90 2 gb_9
293 90 91 2 gb_2
294 90 92 2 gb_20
295 92 93 2 gb_26
296 92 97 2 gb_26
297 93 94 2 gb_17
298 93 96 2 gb_26
299 94 95 2 gb_1
300 97 98 2 gb_4
301 97 99 2 gb_9
302 99 100 2 gb_2
303 99 101 2 gb_20
304 101 102 2 gb_26
305 101 106 2 gb_26
306 102 103 2 gb_26
307 102 104 2 gb_26
308 103 105 2 gb_26
309 106 107 2 gb_4
310 106 108 2 gb_9
311 108 109 2 gb_2
312 108 110 2 gb_20
313 110 111 2 gb_26
314 110 118 2 gb_26
315 111 112 2 gb_26
316 112 113 2 gb_9
317 112 114 2 gb_9
318 113 115 2 gb_9
319 114 116 2 gb_9
320 115 116 2 gb_9
321 116 117 2 gb_2
322 118 119 2 gb_4
323 118 120 2 gb_9
324 120 121 2 gb_2
325 120 122 2 gb_20
326 122 123 2 gb_26
327 122 126 2 gb_26
328 123 124 2 gb_26
329 123 125 2 gb_26
330 126 127 2 gb_4
331 126 128 2 gb_9
332 128 129 2 gb_2
333 128 130 2 gb_20
334 130 131 2 gb_26
335 130 134 2 gb_26
336 131 132 2 gb_30
337 132 133 2 gb_7
338 134 135 2 gb_4
339 134 136 2 gb_9
340 136 137 2 gb_2
341 136 138 2 gb_20
342 138 139 2 gb_26
343 139 140 2 gb_4
344 139 141 2 gb_9
345 141 142 2 gb_2
346 141 143 2 gb_20
347 143 144 2 gb_26
348 143 145 2 gb_26
349 145 146 2 gb_4
350 145 147 2 gb_9
351 147 148 2 gb_20
352 147 151 2 gb_20
353 148 149 2 gb_26
354 148 152 2 gb_26
355 149 150 2 gb_26
356 150 151 2 gb_26
357 152 153 2 gb_5
358 152 154 2 gb_5
360 [ constraints ]
361 ; ai aj funct c0 c1
362 1 7 2
363 2 7 2
364 1 2 2
365 11 12 2
366 11 13 2
367 12 13 2
368 23 25 2
369 46 48 2
370 93 95 2
371 131 133 2
373 [ pairs ]
374 ; ai aj funct c0 c1 c2 c3
375 3 9 1
376 3 19 1
377 3 20 1
378 4 8 1
379 4 18 1
380 5 8 1
381 5 18 1
382 6 8 1
383 6 18 1
384 7 10 1
385 7 21 1
386 7 22 1
387 8 11 1
388 8 19 1
389 8 20 1
390 9 14 1
391 9 18 1
392 10 15 1
393 10 16 1
394 10 17 1
395 18 23 1
396 18 26 1
397 19 21 1
398 19 22 1
399 20 24 1
400 20 27 1
401 20 28 1
402 21 23 1
403 21 26 1
404 22 25 1
405 22 29 1
406 22 30 1
407 23 27 1
408 23 28 1
409 24 26 1
410 26 31 1
411 27 29 1
412 27 30 1
413 28 32 1
414 28 33 1
415 29 31 1
416 30 34 1
417 30 35 1
418 31 36 1
419 31 49 1
420 32 34 1
421 32 35 1
422 33 37 1
423 33 50 1
424 33 51 1
425 34 36 1
426 34 49 1
427 35 38 1
428 35 40 1
429 35 52 1
430 35 53 1
431 36 50 1
432 36 51 1
433 37 49 1
434 42 48 1
435 44 48 1
436 49 54 1
437 49 58 1
438 50 52 1
439 50 53 1
440 51 55 1
441 51 59 1
442 51 60 1
443 52 54 1
444 52 58 1
445 53 56 1
446 53 57 1
447 53 61 1
448 53 62 1
449 54 59 1
450 54 60 1
451 55 58 1
452 58 63 1
453 58 64 1
454 59 61 1
455 59 62 1
456 60 65 1
457 60 66 1
458 61 63 1
459 61 64 1
460 62 67 1
461 62 70 1
462 63 65 1
463 63 66 1
464 64 68 1
465 64 69 1
466 64 71 1
467 65 67 1
468 65 70 1
469 66 72 1
470 66 73 1
471 67 74 1
472 67 75 1
473 68 72 1
474 68 73 1
475 69 71 1
476 70 71 1
477 71 76 1
478 71 88 1
479 72 74 1
480 72 75 1
481 73 77 1
482 73 89 1
483 73 90 1
484 74 76 1
485 74 88 1
486 75 78 1
487 75 80 1
488 75 91 1
489 75 92 1
490 76 89 1
491 76 90 1
492 77 88 1
493 88 93 1
494 88 97 1
495 89 91 1
496 89 92 1
497 90 94 1
498 90 96 1
499 90 98 1
500 90 99 1
501 91 93 1
502 91 97 1
503 92 95 1
504 92 100 1
505 92 101 1
506 93 98 1
507 93 99 1
508 94 97 1
509 95 96 1
510 96 97 1
511 97 102 1
512 97 106 1
513 98 100 1
514 98 101 1
515 99 103 1
516 99 104 1
517 99 107 1
518 99 108 1
519 100 102 1
520 100 106 1
521 101 105 1
522 101 109 1
523 101 110 1
524 102 107 1
525 102 108 1
526 103 106 1
527 104 105 1
528 104 106 1
529 106 111 1
530 106 118 1
531 107 109 1
532 107 110 1
533 108 112 1
534 108 119 1
535 108 120 1
536 109 111 1
537 109 118 1
538 110 113 1
539 110 114 1
540 110 121 1
541 110 122 1
542 111 119 1
543 111 120 1
544 112 118 1
545 118 123 1
546 118 126 1
547 119 121 1
548 119 122 1
549 120 124 1
550 120 125 1
551 120 127 1
552 120 128 1
553 121 123 1
554 121 126 1
555 122 129 1
556 122 130 1
557 123 127 1
558 123 128 1
559 124 126 1
560 125 126 1
561 126 131 1
562 126 134 1
563 127 129 1
564 127 130 1
565 128 132 1
566 128 135 1
567 128 136 1
568 129 131 1
569 129 134 1
570 130 133 1
571 130 137 1
572 130 138 1
573 131 135 1
574 131 136 1
575 132 134 1
576 134 139 1
577 135 137 1
578 135 138 1
579 136 140 1
580 136 141 1
581 137 139 1
582 138 142 1
583 138 143 1
584 139 144 1
585 139 145 1
586 140 142 1
587 140 143 1
588 141 146 1
589 141 147 1
590 142 144 1
591 142 145 1
592 143 148 1
593 143 151 1
594 144 146 1
595 144 147 1
596 145 149 1
597 145 150 1
598 145 152 1
599 146 148 1
600 146 151 1
601 147 153 1
602 147 154 1
603 149 153 1
604 149 154 1
605 150 152 1
606 151 152 1
608 [ angles ]
609 ; ai aj ak funct c0 c1 c2 c3
610 4 3 5 2 ga_9
611 4 3 6 2 ga_9
612 4 3 7 2 ga_10
613 5 3 6 2 ga_9
614 5 3 7 2 ga_10
615 6 3 7 2 ga_10
616 3 7 8 2 ga_12
617 3 7 18 2 ga_12
618 8 7 18 2 ga_12
619 7 8 9 2 ga_14
620 8 9 10 2 ga_14
621 9 10 11 2 ga_14
622 10 11 14 2 ga_14
623 11 14 15 2 ga_10
624 11 14 16 2 ga_10
625 11 14 17 2 ga_10
626 15 14 16 2 ga_9
627 15 14 17 2 ga_9
628 16 14 17 2 ga_9
629 7 18 19 2 ga_29
630 7 18 20 2 ga_18
631 19 18 20 2 ga_32
632 18 20 21 2 ga_31
633 18 20 22 2 ga_30
634 21 20 22 2 ga_17
635 20 22 23 2 ga_12
636 20 22 26 2 ga_12
637 23 22 26 2 ga_12
638 22 23 24 2 ga_12
639 23 24 25 2 ga_11
640 22 26 27 2 ga_29
641 22 26 28 2 ga_18
642 27 26 28 2 ga_32
643 26 28 29 2 ga_31
644 26 28 30 2 ga_30
645 29 28 30 2 ga_17
646 28 30 31 2 ga_12
647 30 31 32 2 ga_29
648 30 31 33 2 ga_18
649 32 31 33 2 ga_32
650 31 33 34 2 ga_31
651 31 33 35 2 ga_30
652 34 33 35 2 ga_17
653 33 35 36 2 ga_12
654 33 35 49 2 ga_12
655 36 35 49 2 ga_12
656 35 36 37 2 ga_14
657 36 37 38 2 ga_26
658 36 37 40 2 ga_26
659 38 37 40 2 ga_26
660 37 38 39 2 ga_24
661 37 38 42 2 ga_26
662 39 38 42 2 ga_24
663 37 40 41 2 ga_24
664 37 40 44 2 ga_26
665 41 40 44 2 ga_24
666 38 42 43 2 ga_24
667 38 42 46 2 ga_26
668 43 42 46 2 ga_24
669 40 44 45 2 ga_24
670 40 44 46 2 ga_26
671 45 44 46 2 ga_24
672 42 46 44 2 ga_26
673 42 46 47 2 ga_26
674 44 46 47 2 ga_26
675 46 47 48 2 ga_11
676 35 49 50 2 ga_29
677 35 49 51 2 ga_18
678 50 49 51 2 ga_32
679 49 51 52 2 ga_31
680 49 51 53 2 ga_30
681 52 51 53 2 ga_17
682 51 53 54 2 ga_12
683 51 53 58 2 ga_12
684 54 53 58 2 ga_12
685 53 54 55 2 ga_14
686 54 55 56 2 ga_21
687 54 55 57 2 ga_21
688 56 55 57 2 ga_37
689 53 58 59 2 ga_29
690 53 58 60 2 ga_18
691 59 58 60 2 ga_32
692 58 60 61 2 ga_31
693 58 60 62 2 ga_30
694 61 60 62 2 ga_17
695 60 62 63 2 ga_12
696 60 62 64 2 ga_12
697 63 62 64 2 ga_12
698 62 64 65 2 ga_29
699 62 64 66 2 ga_18
700 65 64 66 2 ga_32
701 64 66 67 2 ga_30
702 64 66 70 2 ga_30
703 67 66 70 2 ga_20
704 66 67 68 2 ga_12
705 66 67 71 2 ga_12
706 68 67 71 2 ga_12
707 67 68 69 2 ga_12
708 68 69 70 2 ga_12
709 66 70 69 2 ga_12
710 67 71 72 2 ga_29
711 67 71 73 2 ga_18
712 72 71 73 2 ga_32
713 71 73 74 2 ga_31
714 71 73 75 2 ga_30
715 74 73 75 2 ga_17
716 73 75 76 2 ga_12
717 73 75 88 2 ga_12
718 76 75 88 2 ga_12
719 75 76 77 2 ga_14
720 76 77 78 2 ga_26
721 76 77 80 2 ga_26
722 78 77 80 2 ga_26
723 77 78 79 2 ga_24
724 77 78 82 2 ga_26
725 79 78 82 2 ga_24
726 77 80 81 2 ga_24
727 77 80 84 2 ga_26
728 81 80 84 2 ga_24
729 78 82 83 2 ga_24
730 78 82 86 2 ga_26
731 83 82 86 2 ga_24
732 80 84 85 2 ga_24
733 80 84 86 2 ga_26
734 85 84 86 2 ga_24
735 82 86 84 2 ga_26
736 82 86 87 2 ga_24
737 84 86 87 2 ga_24
738 75 88 89 2 ga_29
739 75 88 90 2 ga_18
740 89 88 90 2 ga_32
741 88 90 91 2 ga_31
742 88 90 92 2 ga_30
743 91 90 92 2 ga_17
744 90 92 93 2 ga_12
745 90 92 97 2 ga_12
746 93 92 97 2 ga_12
747 92 93 94 2 ga_12
748 92 93 96 2 ga_14
749 94 93 96 2 ga_14
750 93 94 95 2 ga_11
751 92 97 98 2 ga_29
752 92 97 99 2 ga_18
753 98 97 99 2 ga_32
754 97 99 100 2 ga_31
755 97 99 101 2 ga_30
756 100 99 101 2 ga_17
757 99 101 102 2 ga_12
758 99 101 106 2 ga_12
759 102 101 106 2 ga_12
760 101 102 103 2 ga_14
761 101 102 104 2 ga_14
762 103 102 104 2 ga_14
763 102 103 105 2 ga_14
764 101 106 107 2 ga_29
765 101 106 108 2 ga_18
766 107 106 108 2 ga_32
767 106 108 109 2 ga_31
768 106 108 110 2 ga_30
769 109 108 110 2 ga_17
770 108 110 111 2 ga_12
771 108 110 118 2 ga_12
772 111 110 118 2 ga_12
773 110 111 112 2 ga_14
774 111 112 113 2 ga_36
775 111 112 114 2 ga_36
776 113 112 114 2 ga_6
777 112 113 115 2 ga_6
778 112 114 116 2 ga_6
779 113 115 116 2 ga_6
780 114 116 115 2 ga_6
781 114 116 117 2 ga_35
782 115 116 117 2 ga_35
783 110 118 119 2 ga_29
784 110 118 120 2 ga_18
785 119 118 120 2 ga_32
786 118 120 121 2 ga_31
787 118 120 122 2 ga_30
788 121 120 122 2 ga_17
789 120 122 123 2 ga_12
790 120 122 126 2 ga_12
791 123 122 126 2 ga_12
792 122 123 124 2 ga_14
793 122 123 125 2 ga_14
794 124 123 125 2 ga_14
795 122 126 127 2 ga_29
796 122 126 128 2 ga_18
797 127 126 128 2 ga_32
798 126 128 129 2 ga_31
799 126 128 130 2 ga_30
800 129 128 130 2 ga_17
801 128 130 131 2 ga_12
802 128 130 134 2 ga_12
803 131 130 134 2 ga_12
804 130 131 132 2 ga_15
805 131 132 133 2 ga_2
806 130 134 135 2 ga_29
807 130 134 136 2 ga_18
808 135 134 136 2 ga_32
809 134 136 137 2 ga_31
810 134 136 138 2 ga_30
811 137 136 138 2 ga_17
812 136 138 139 2 ga_12
813 138 139 140 2 ga_29
814 138 139 141 2 ga_18
815 140 139 141 2 ga_32
816 139 141 142 2 ga_31
817 139 141 143 2 ga_30
818 142 141 143 2 ga_17
819 141 143 144 2 ga_12
820 141 143 145 2 ga_12
821 144 143 145 2 ga_12
822 143 145 146 2 ga_29
823 143 145 147 2 ga_18
824 146 145 147 2 ga_32
825 145 147 148 2 ga_30
826 145 147 151 2 ga_30
827 148 147 151 2 ga_20
828 147 148 149 2 ga_12
829 147 148 152 2 ga_12
830 149 148 152 2 ga_12
831 148 149 150 2 ga_12
832 149 150 151 2 ga_12
833 147 151 150 2 ga_12
834 148 152 153 2 ga_21
835 148 152 154 2 ga_21
836 153 152 154 2 ga_37
838 [ dihedrals ]
839 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
840 4 3 7 18 1 gd_19
841 3 7 8 9 1 gd_17
842 3 7 18 20 1 gd_20
843 7 8 9 10 1 gd_17
844 8 9 10 11 1 gd_17
845 9 10 11 14 1 gd_17
846 10 11 14 15 1 gd_14
847 7 18 20 22 1 gd_4
848 18 20 22 26 1 gd_19
849 20 22 23 24 1 gd_17
850 20 22 26 28 1 gd_20
851 22 23 24 25 1 gd_12
852 22 26 28 30 1 gd_4
853 26 28 30 31 1 gd_19
854 28 30 31 33 1 gd_20
855 30 31 33 35 1 gd_4
856 31 33 35 49 1 gd_19
857 33 35 36 37 1 gd_17
858 33 35 49 51 1 gd_20
859 35 36 37 38 1 gd_20
860 42 46 47 48 1 gd_2
861 35 49 51 53 1 gd_4
862 49 51 53 58 1 gd_19
863 51 53 54 55 1 gd_17
864 51 53 58 60 1 gd_20
865 53 54 55 56 1 gd_20
866 53 58 60 62 1 gd_4
867 58 60 62 64 1 gd_19
868 60 62 64 66 1 gd_20
869 62 64 66 67 1 gd_4
870 64 66 67 71 1 gd_19
871 67 66 70 69 1 gd_19
872 66 67 68 69 1 gd_17
873 66 67 71 73 1 gd_20
874 67 68 69 70 1 gd_17
875 68 69 70 66 1 gd_17
876 67 71 73 75 1 gd_4
877 71 73 75 88 1 gd_19
878 73 75 76 77 1 gd_17
879 73 75 88 90 1 gd_20
880 75 76 77 78 1 gd_20
881 75 88 90 92 1 gd_4
882 88 90 92 97 1 gd_19
883 90 92 93 94 1 gd_17
884 90 92 97 99 1 gd_20
885 92 93 94 95 1 gd_12
886 92 97 99 101 1 gd_4
887 97 99 101 106 1 gd_19
888 99 101 102 103 1 gd_17
889 99 101 106 108 1 gd_20
890 101 102 103 105 1 gd_17
891 101 106 108 110 1 gd_4
892 106 108 110 118 1 gd_19
893 108 110 111 112 1 gd_17
894 108 110 118 120 1 gd_20
895 110 111 112 113 1 gd_20
896 110 118 120 122 1 gd_4
897 118 120 122 126 1 gd_19
898 120 122 123 124 1 gd_17
899 120 122 126 128 1 gd_20
900 122 126 128 130 1 gd_4
901 126 128 130 134 1 gd_19
902 128 130 131 132 1 gd_17
903 128 130 134 136 1 gd_20
904 130 131 132 133 1 gd_13
905 130 134 136 138 1 gd_4
906 134 136 138 139 1 gd_19
907 136 138 139 141 1 gd_20
908 138 139 141 143 1 gd_4
909 139 141 143 145 1 gd_19
910 141 143 145 147 1 gd_20
911 143 145 147 148 1 gd_4
912 145 147 148 152 1 gd_19
913 148 147 151 150 1 gd_19
914 147 148 149 150 1 gd_17
915 147 148 152 154 1 gd_20
916 148 149 150 151 1 gd_17
917 149 150 151 147 1 gd_17
919 [ dihedrals ]
920 ; ai aj ak al funct c0 c1 c2 c3
921 7 3 18 8 2 gi_2
922 18 7 20 19 2 gi_1
923 20 18 22 21 2 gi_1
924 22 20 26 23 2 gi_2
925 26 22 28 27 2 gi_1
926 28 26 30 29 2 gi_1
927 31 30 33 32 2 gi_1
928 33 31 35 34 2 gi_1
929 35 33 49 36 2 gi_2
930 36 40 38 37 2 gi_1
931 37 38 42 46 2 gi_1
932 37 40 44 46 2 gi_1
933 38 37 42 39 2 gi_1
934 38 37 40 44 2 gi_1
935 38 42 46 44 2 gi_1
936 40 37 44 41 2 gi_1
937 40 37 38 42 2 gi_1
938 40 44 46 42 2 gi_1
939 42 46 38 43 2 gi_1
940 44 46 40 45 2 gi_1
941 46 42 44 47 2 gi_1
942 49 35 51 50 2 gi_1
943 51 49 53 52 2 gi_1
944 53 51 58 54 2 gi_2
945 54 57 56 55 2 gi_1
946 58 53 60 59 2 gi_1
947 60 58 62 61 2 gi_1
948 62 60 64 63 2 gi_2
949 64 62 66 65 2 gi_1
950 66 64 67 70 2 gi_1
951 67 66 71 68 2 gi_2
952 71 67 73 72 2 gi_1
953 73 71 75 74 2 gi_1
954 75 73 88 76 2 gi_2
955 76 80 78 77 2 gi_1
956 77 78 82 86 2 gi_1
957 77 80 84 86 2 gi_1
958 78 77 82 79 2 gi_1
959 78 77 80 84 2 gi_1
960 78 82 86 84 2 gi_1
961 80 77 84 81 2 gi_1
962 80 77 78 82 2 gi_1
963 80 84 86 82 2 gi_1
964 82 86 78 83 2 gi_1
965 84 86 80 85 2 gi_1
966 86 82 84 87 2 gi_1
967 88 75 90 89 2 gi_1
968 90 88 92 91 2 gi_1
969 92 90 97 93 2 gi_2
970 92 96 94 93 2 gi_2
971 97 92 99 98 2 gi_1
972 99 97 101 100 2 gi_1
973 101 99 106 102 2 gi_2
974 101 104 103 102 2 gi_2
975 106 101 108 107 2 gi_1
976 108 106 110 109 2 gi_1
977 110 108 118 111 2 gi_2
978 111 114 113 112 2 gi_1
979 112 114 116 115 2 gi_1
980 112 113 115 116 2 gi_1
981 113 115 116 114 2 gi_1
982 113 112 114 116 2 gi_1
983 114 112 113 115 2 gi_1
984 116 114 115 117 2 gi_1
985 118 110 120 119 2 gi_1
986 120 118 122 121 2 gi_1
987 122 120 126 123 2 gi_2
988 122 124 125 123 2 gi_2
989 126 122 128 127 2 gi_1
990 128 126 130 129 2 gi_1
991 130 128 134 131 2 gi_2
992 134 130 136 135 2 gi_1
993 136 134 138 137 2 gi_1
994 139 138 141 140 2 gi_1
995 141 139 143 142 2 gi_1
996 143 141 145 144 2 gi_2
997 145 143 147 146 2 gi_1
998 147 145 148 151 2 gi_1
999 148 147 152 149 2 gi_2
1000 152 148 154 153 2 gi_1
1002 [ virtual_sites3 ]
1003 ; ai aj ak al funct c0 c1
1004 3 7 1 2 1
1005 4 7 1 2 1
1006 14 11 12 13 1
1007 15 11 12 13 1
1009 [ virtual_sites3 ]
1010 ; ai aj ak al funct c0 c1
1011 21 20 18 22 2
1012 29 28 26 30 2
1013 34 33 31 35 2
1014 39 38 37 42 2
1015 41 40 37 44 2
1016 43 42 38 46 2
1017 45 44 40 46 2
1018 52 51 49 53 2
1019 61 60 58 62 2
1020 74 73 71 75 2
1021 79 78 77 82 2
1022 81 80 77 84 2
1023 83 82 78 86 2
1024 85 84 80 86 2
1025 87 86 82 84 2
1026 91 90 88 92 2
1027 100 99 97 101 2
1028 109 108 106 110 2
1029 117 116 114 115 2
1030 121 120 118 122 2
1031 129 128 126 130 2
1032 137 136 134 138 2
1033 142 141 139 143 2
1035 [ virtual_sites3 ]
1036 ; ai aj ak al funct c0 c1 c2
1037 5 7 1 2 -4
1038 6 7 1 2 4
1039 16 11 12 13 -4
1040 17 11 12 13 4
1042 ; Include Position restraint file
1043 #ifdef POSRES
1044 #include "posre.itp"
1045 #endif
1047 ; Include water topology
1048 #include "gromos43a1.ff/spce.itp"
1050 #ifdef POSRES_WATER
1051 ; Position restraint for each water oxygen
1052 [ position_restraints ]
1053 ; i funct fcx fcy fcz
1054 1 1 1000 1000 1000
1055 #endif
1057 ; Include topology for ions
1058 #include "gromos43a1.ff/ions.itp"
1060 [ system ]
1061 ; Name
1062 Protein (fourth fragment of regressiontests/complex/aminoacids.gro)
1064 [ molecules ]
1065 ; Compound #mols
1066 Protein 1
1067 ]]></String>
1068 </File>
1069 </OutputFiles>
1070 </ReferenceData>