[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos53a6_Pdb2gmxTest_ProducesMatchingTopology_12.xml
| blob | 73a06cecf0e145cab84ae4294c248c1cc740b0ff |
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">171</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 "gromos53a6.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 0.45 12.011
42 10 O 2 ALA O 3 -0.45 15.9994 ; qtot 1
43 ; residue 3 CYS rtp CYSH q 0.0
44 11 N 3 CYS N 4 -0.31 15.0147
45 12 H 3 CYS H 4 0.31 0
46 13 CH1 3 CYS CA 5 0 13.019
47 14 CH2 3 CYS CB 6 0.15 14.027
48 15 S 3 CYS SG 6 -0.37 32.06
49 16 H 3 CYS HG 6 0.22 1.008
50 17 C 3 CYS C 7 0.45 12.011
51 18 O 3 CYS O 7 -0.45 15.9994 ; qtot 1
52 ; residue 4 ASP rtp ASP q -1.0
53 19 N 4 ASP N 8 -0.31 15.0147
54 20 H 4 ASP H 8 0.31 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 0.45 12.011
61 27 O 4 ASP O 11 -0.45 15.9994 ; qtot 0
62 ; residue 5 GLU rtp GLU q -1.0
63 28 N 5 GLU N 12 -0.31 15.0147
64 29 H 5 GLU H 12 0.31 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 0.45 12.011
72 37 O 5 GLU O 15 -0.45 15.9994 ; qtot -1
73 ; residue 6 PHE rtp PHE q 0.0
74 38 N 6 PHE N 16 -0.31 15.0147
75 39 H 6 PHE H 16 0.31 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 -0.14 13.019
80 44 HC 6 PHE HD1 18 0.14 0
81 45 C 6 PHE CD2 19 -0.14 13.019
82 46 HC 6 PHE HD2 19 0.14 0
83 47 C 6 PHE CE1 20 -0.14 13.019
84 48 HC 6 PHE HE1 20 0.14 0
85 49 C 6 PHE CE2 21 -0.14 13.019
86 50 HC 6 PHE HE2 21 0.14 0
87 51 C 6 PHE CZ 22 -0.14 13.019
88 52 HC 6 PHE HZ 22 0.14 0
89 53 C 6 PHE C 23 0.45 12.011
90 54 O 6 PHE O 23 -0.45 15.9994 ; qtot -1
91 ; residue 7 GLY rtp GLY q 0.0
92 55 N 7 GLY N 24 -0.31 15.0147
93 56 H 7 GLY H 24 0.31 0
94 57 CH2 7 GLY CA 25 0 14.027
95 58 C 7 GLY C 26 0.45 12.011
96 59 O 7 GLY O 26 -0.45 15.9994 ; qtot -1
97 ; residue 8 HIS rtp HISB q 0.0
98 60 N 8 HIS N 27 -0.31 15.0147
99 61 H 8 HIS H 27 0.31 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 12.011
103 65 NR 8 HIS ND1 29 -0.54 14.0067
104 66 C 8 HIS CD2 29 0 13.019
105 67 HC 8 HIS HD2 29 0.14 0
106 68 C 8 HIS CE1 29 0 13.019
107 69 HC 8 HIS HE1 29 0.14 0
108 70 NR 8 HIS NE2 29 -0.05 15.0147
109 71 H 8 HIS HE2 29 0.31 0
110 72 C 8 HIS C 30 0.45 12.011
111 73 O 8 HIS O 30 -0.45 15.9994 ; qtot -1
112 ; residue 9 ILE rtp ILE q 0.0
113 74 N 9 ILE N 31 -0.31 15.0147
114 75 H 9 ILE H 31 0.31 0
115 76 CH1 9 ILE CA 32 0 13.019
116 77 CH1 9 ILE CB 33 0 13.019
117 78 CH2 9 ILE CG1 33 0 14.027
118 79 CH3 9 ILE CG2 33 0 15.035
119 80 CH3 9 ILE CD 33 0 15.035
120 81 C 9 ILE C 34 0.45 12.011
121 82 O 9 ILE O 34 -0.45 15.9994 ; qtot -1
122 ; residue 10 LYS rtp LYSH q +1.0
123 83 N 10 LYS N 35 -0.31 15.0147
124 84 H 10 LYS H 35 0.31 0
125 85 CH1 10 LYS CA 36 0 13.019
126 86 CH2 10 LYS CB 36 0 14.027
127 87 CH2 10 LYS CG 37 0 14.027
128 88 CH2 10 LYS CD 37 0 14.027
129 89 CH2 10 LYS CE 38 0.127 14.027
130 90 MNH3 10 LYS MNZ1 38 0 8.51535
131 91 MNH3 10 LYS MNZ2 38 0 8.51535
132 92 NL 10 LYS NZ 38 0.129 0
133 93 H 10 LYS HZ1 38 0.248 0
134 94 H 10 LYS HZ2 38 0.248 0
135 95 H 10 LYS HZ3 38 0.248 0
136 96 C 10 LYS C 39 0.45 12.011
137 97 O 10 LYS O 39 -0.45 15.9994 ; qtot 0
138 ; residue 11 LEU rtp LEU q 0.0
139 98 N 11 LEU N 40 -0.31 15.0147
140 99 H 11 LEU H 40 0.31 0
141 100 CH1 11 LEU CA 41 0 13.019
142 101 CH2 11 LEU CB 41 0 14.027
143 102 CH1 11 LEU CG 42 0 13.019
144 103 CH3 11 LEU CD1 42 0 15.035
145 104 CH3 11 LEU CD2 42 0 15.035
146 105 C 11 LEU C 43 0.45 12.011
147 106 O 11 LEU O 43 -0.45 15.9994 ; qtot 0
148 ; residue 12 MET rtp MET q 0.0
149 107 N 12 MET N 44 -0.31 15.0147
150 108 H 12 MET H 44 0.31 0
151 109 CH1 12 MET CA 45 0 13.019
152 110 CH2 12 MET CB 45 0 14.027
153 111 CH2 12 MET CG 46 0.241 14.027
154 112 S 12 MET SD 46 -0.482 32.06
155 113 CH3 12 MET CE 46 0.241 15.035
156 114 C 12 MET C 47 0.45 12.011
157 115 O 12 MET O 47 -0.45 15.9994 ; qtot 0
158 ; residue 13 ASN rtp ASN q 0.0
159 116 N 13 ASN N 48 -0.31 15.0147
160 117 H 13 ASN H 48 0.31 0
161 118 CH1 13 ASN CA 49 0 13.019
162 119 CH2 13 ASN CB 49 0 14.027
163 120 C 13 ASN CG 50 0.29 12.011
164 121 O 13 ASN OD1 50 -0.45 15.9994
165 122 NT 13 ASN ND2 50 -0.72 16.0227
166 123 H 13 ASN HD21 50 0.44 0
167 124 H 13 ASN HD22 50 0.44 0
168 125 C 13 ASN C 51 0.45 12.011
169 126 O 13 ASN O 51 -0.45 15.9994 ; qtot 0
170 ; residue 14 PRO rtp PRO q 0.0
171 127 N 14 PRO N 52 0 14.0067
172 128 CH1 14 PRO CA 53 0 13.019
173 129 CH2r 14 PRO CB 53 0 14.027
174 130 CH2r 14 PRO CG 54 0 14.027
175 131 CH2r 14 PRO CD 54 0 14.027
176 132 C 14 PRO C 55 0.45 12.011
177 133 O 14 PRO O 55 -0.45 15.9994 ; qtot 0
178 ; residue 15 GLN rtp GLN q 0.0
179 134 N 15 GLN N 56 -0.31 15.0147
180 135 H 15 GLN H 56 0.31 0
181 136 CH1 15 GLN CA 57 0 13.019
182 137 CH2 15 GLN CB 57 0 14.027
183 138 CH2 15 GLN CG 57 0 14.027
184 139 C 15 GLN CD 58 0.29 12.011
185 140 O 15 GLN OE1 58 -0.45 15.9994
186 141 NT 15 GLN NE2 58 -0.72 16.0227
187 142 H 15 GLN HE21 58 0.44 0
188 143 H 15 GLN HE22 58 0.44 0
189 144 C 15 GLN C 59 0.45 12.011
190 145 O 15 GLN O 59 -0.45 15.9994 ; qtot 0
191 ; residue 16 ARG rtp ARG q +1.0
192 146 N 16 ARG N 60 -0.31 15.0147
193 147 H 16 ARG H 60 0.31 0
194 148 CH1 16 ARG CA 61 0 13.019
195 149 CH2 16 ARG CB 61 0 14.027
196 150 CH2 16 ARG CG 61 0 14.027
197 151 CH2 16 ARG CD 62 0.09 14.027
198 152 NE 16 ARG NE 62 -0.11 15.0147
199 153 H 16 ARG HE 62 0.24 0
200 154 C 16 ARG CZ 62 0.34 12.011
201 155 NZ 16 ARG NH1 62 -0.26 16.0227
202 156 H 16 ARG HH11 62 0.24 0
203 157 H 16 ARG HH12 62 0.24 0
204 158 NZ 16 ARG NH2 62 -0.26 16.0227
205 159 H 16 ARG HH21 62 0.24 0
206 160 H 16 ARG HH22 62 0.24 0
207 161 C 16 ARG C 63 0.45 12.011
208 162 O 16 ARG O 63 -0.45 15.9994 ; qtot 1
209 ; residue 17 SER rtp SER q -1.0
210 163 N 17 SER N 64 -0.31 15.0147
211 164 H 17 SER H 64 0.31 0
212 165 CH1 17 SER CA 65 0 13.019
213 166 CH2 17 SER CB 66 0.266 14.027
214 167 OA 17 SER OG 66 -0.674 15.9994
215 168 H 17 SER HG 66 0.408 1.008
216 169 C 17 SER C 67 0.27 12.011
217 170 OM 17 SER O1 67 -0.635 15.9994
218 171 OM 17 SER O2 67 -0.635 15.9994 ; qtot 0
220 [ bonds ]
221 ; ai aj funct c0 c1 c2 c3
222 3 4 2 gb_2
223 3 5 2 gb_2
224 3 6 2 gb_2
225 3 7 2 gb_21
226 7 8 2 gb_27
227 7 9 2 gb_27
228 9 10 2 gb_5
229 9 11 2 gb_10
230 11 12 2 gb_2
231 11 13 2 gb_21
232 13 14 2 gb_27
233 13 17 2 gb_27
234 14 15 2 gb_32
235 15 16 2 gb_8
236 17 18 2 gb_5
237 17 19 2 gb_10
238 19 20 2 gb_2
239 19 21 2 gb_21
240 21 22 2 gb_27
241 21 26 2 gb_27
242 22 23 2 gb_27
243 23 24 2 gb_6
244 23 25 2 gb_6
245 26 27 2 gb_5
246 26 28 2 gb_10
247 28 29 2 gb_2
248 28 30 2 gb_21
249 30 31 2 gb_27
250 30 36 2 gb_27
251 31 32 2 gb_27
252 32 33 2 gb_27
253 33 34 2 gb_6
254 33 35 2 gb_6
255 36 37 2 gb_5
256 36 38 2 gb_10
257 38 39 2 gb_2
258 38 40 2 gb_21
259 40 41 2 gb_27
260 40 53 2 gb_27
261 41 42 2 gb_27
262 42 43 2 gb_16
263 42 45 2 gb_16
264 43 44 2 gb_3
265 43 47 2 gb_16
266 45 46 2 gb_3
267 45 49 2 gb_16
268 47 48 2 gb_3
269 47 51 2 gb_16
270 49 50 2 gb_3
271 49 51 2 gb_16
272 51 52 2 gb_3
273 53 54 2 gb_5
274 53 55 2 gb_10
275 55 56 2 gb_2
276 55 57 2 gb_21
277 57 58 2 gb_27
278 58 59 2 gb_5
279 58 60 2 gb_10
280 60 61 2 gb_2
281 60 62 2 gb_21
282 62 63 2 gb_27
283 62 72 2 gb_27
284 63 64 2 gb_27
285 64 65 2 gb_10
286 64 66 2 gb_10
287 65 68 2 gb_10
288 66 67 2 gb_3
289 66 70 2 gb_10
290 68 69 2 gb_3
291 68 70 2 gb_10
292 70 71 2 gb_2
293 72 73 2 gb_5
294 72 74 2 gb_10
295 74 75 2 gb_2
296 74 76 2 gb_21
297 76 77 2 gb_27
298 76 81 2 gb_27
299 77 78 2 gb_27
300 77 79 2 gb_27
301 78 80 2 gb_27
302 81 82 2 gb_5
303 81 83 2 gb_10
304 83 84 2 gb_2
305 83 85 2 gb_21
306 85 86 2 gb_27
307 85 96 2 gb_27
308 86 87 2 gb_27
309 87 88 2 gb_27
310 88 89 2 gb_27
311 89 92 2 gb_21
312 92 93 2 gb_2
313 92 94 2 gb_2
314 92 95 2 gb_2
315 96 97 2 gb_5
316 96 98 2 gb_10
317 98 99 2 gb_2
318 98 100 2 gb_21
319 100 101 2 gb_27
320 100 105 2 gb_27
321 101 102 2 gb_27
322 102 103 2 gb_27
323 102 104 2 gb_27
324 105 106 2 gb_5
325 105 107 2 gb_10
326 107 108 2 gb_2
327 107 109 2 gb_21
328 109 110 2 gb_27
329 109 114 2 gb_27
330 110 111 2 gb_27
331 111 112 2 gb_32
332 112 113 2 gb_31
333 114 115 2 gb_5
334 114 116 2 gb_10
335 116 117 2 gb_2
336 116 118 2 gb_21
337 118 119 2 gb_27
338 118 125 2 gb_27
339 119 120 2 gb_27
340 120 121 2 gb_5
341 120 122 2 gb_9
342 122 123 2 gb_2
343 122 124 2 gb_2
344 125 126 2 gb_5
345 125 127 2 gb_10
346 127 128 2 gb_21
347 127 131 2 gb_21
348 128 129 2 gb_27
349 128 132 2 gb_27
350 129 130 2 gb_27
351 130 131 2 gb_27
352 132 133 2 gb_5
353 132 134 2 gb_10
354 134 135 2 gb_2
355 134 136 2 gb_21
356 136 137 2 gb_27
357 136 144 2 gb_27
358 137 138 2 gb_27
359 138 139 2 gb_27
360 139 140 2 gb_5
361 139 141 2 gb_9
362 141 142 2 gb_2
363 141 143 2 gb_2
364 144 145 2 gb_5
365 144 146 2 gb_10
366 146 147 2 gb_2
367 146 148 2 gb_21
368 148 149 2 gb_27
369 148 161 2 gb_27
370 149 150 2 gb_27
371 150 151 2 gb_27
372 151 152 2 gb_21
373 152 153 2 gb_2
374 152 154 2 gb_11
375 154 155 2 gb_11
376 154 158 2 gb_11
377 155 156 2 gb_2
378 155 157 2 gb_2
379 158 159 2 gb_2
380 158 160 2 gb_2
381 161 162 2 gb_5
382 161 163 2 gb_10
383 163 164 2 gb_2
384 163 165 2 gb_21
385 165 166 2 gb_27
386 165 169 2 gb_27
387 166 167 2 gb_18
388 167 168 2 gb_1
389 169 170 2 gb_6
390 169 171 2 gb_6
392 [ constraints ]
393 ; ai aj funct c0 c1
394 1 7 2
395 2 7 2
396 1 2 2
397 14 16 2
398 89 90 2
399 89 91 2
400 90 91 2
401 166 168 2
403 [ pairs ]
404 ; ai aj funct c0 c1 c2 c3
405 3 10 1
406 3 11 1
407 4 8 1
408 4 9 1
409 5 8 1
410 5 9 1
411 6 8 1
412 6 9 1
413 7 12 1
414 7 13 1
415 8 10 1
416 8 11 1
417 9 14 1
418 9 17 1
419 10 12 1
420 10 13 1
421 11 15 1
422 11 18 1
423 11 19 1
424 12 14 1
425 12 17 1
426 13 16 1
427 13 20 1
428 13 21 1
429 14 18 1
430 14 19 1
431 15 17 1
432 17 22 1
433 17 26 1
434 18 20 1
435 18 21 1
436 19 23 1
437 19 27 1
438 19 28 1
439 20 22 1
440 20 26 1
441 21 24 1
442 21 25 1
443 21 29 1
444 21 30 1
445 22 27 1
446 22 28 1
447 23 26 1
448 26 31 1
449 26 36 1
450 27 29 1
451 27 30 1
452 28 32 1
453 28 37 1
454 28 38 1
455 29 31 1
456 29 36 1
457 30 33 1
458 30 39 1
459 30 40 1
460 31 34 1
461 31 35 1
462 31 37 1
463 31 38 1
464 32 36 1
465 36 41 1
466 36 53 1
467 37 39 1
468 37 40 1
469 38 42 1
470 38 54 1
471 38 55 1
472 39 41 1
473 39 53 1
474 40 43 1
475 40 45 1
476 40 56 1
477 40 57 1
478 41 54 1
479 41 55 1
480 42 53 1
481 53 58 1
482 54 56 1
483 54 57 1
484 55 59 1
485 55 60 1
486 56 58 1
487 57 61 1
488 57 62 1
489 58 63 1
490 58 72 1
491 59 61 1
492 59 62 1
493 60 64 1
494 60 73 1
495 60 74 1
496 61 63 1
497 61 72 1
498 62 65 1
499 62 66 1
500 62 75 1
501 62 76 1
502 63 73 1
503 63 74 1
504 64 72 1
505 72 77 1
506 72 81 1
507 73 75 1
508 73 76 1
509 74 78 1
510 74 79 1
511 74 82 1
512 74 83 1
513 75 77 1
514 75 81 1
515 76 80 1
516 76 84 1
517 76 85 1
518 77 82 1
519 77 83 1
520 78 81 1
521 79 80 1
522 79 81 1
523 81 86 1
524 81 96 1
525 82 84 1
526 82 85 1
527 83 87 1
528 83 97 1
529 83 98 1
530 84 86 1
531 84 96 1
532 85 88 1
533 85 99 1
534 85 100 1
535 86 89 1
536 86 97 1
537 86 98 1
538 87 92 1
539 87 96 1
540 88 93 1
541 88 94 1
542 88 95 1
543 96 101 1
544 96 105 1
545 97 99 1
546 97 100 1
547 98 102 1
548 98 106 1
549 98 107 1
550 99 101 1
551 99 105 1
552 100 103 1
553 100 104 1
554 100 108 1
555 100 109 1
556 101 106 1
557 101 107 1
558 102 105 1
559 105 110 1
560 105 114 1
561 106 108 1
562 106 109 1
563 107 111 1
564 107 115 1
565 107 116 1
566 108 110 1
567 108 114 1
568 109 112 1
569 109 117 1
570 109 118 1
571 110 113 1
572 110 115 1
573 110 116 1
574 111 114 1
575 114 119 1
576 114 125 1
577 115 117 1
578 115 118 1
579 116 120 1
580 116 126 1
581 116 127 1
582 117 119 1
583 117 125 1
584 118 121 1
585 118 122 1
586 118 128 1
587 118 131 1
588 119 123 1
589 119 124 1
590 119 126 1
591 119 127 1
592 120 125 1
593 121 123 1
594 121 124 1
595 125 129 1
596 125 130 1
597 125 132 1
598 126 128 1
599 126 131 1
600 127 133 1
601 127 134 1
602 128 135 1
603 128 136 1
604 129 133 1
605 129 134 1
606 130 132 1
607 131 132 1
608 132 137 1
609 132 144 1
610 133 135 1
611 133 136 1
612 134 138 1
613 134 145 1
614 134 146 1
615 135 137 1
616 135 144 1
617 136 139 1
618 136 147 1
619 136 148 1
620 137 140 1
621 137 141 1
622 137 145 1
623 137 146 1
624 138 142 1
625 138 143 1
626 138 144 1
627 140 142 1
628 140 143 1
629 144 149 1
630 144 161 1
631 145 147 1
632 145 148 1
633 146 150 1
634 146 162 1
635 146 163 1
636 147 149 1
637 147 161 1
638 148 151 1
639 148 164 1
640 148 165 1
641 149 152 1
642 149 162 1
643 149 163 1
644 150 153 1
645 150 154 1
646 150 161 1
647 151 155 1
648 151 158 1
649 152 156 1
650 152 157 1
651 152 159 1
652 152 160 1
653 153 155 1
654 153 158 1
655 155 159 1
656 155 160 1
657 156 158 1
658 157 158 1
659 161 166 1
660 161 169 1
661 162 164 1
662 162 165 1
663 163 167 1
664 163 170 1
665 163 171 1
666 164 166 1
667 164 169 1
668 165 168 1
669 166 170 1
670 166 171 1
671 167 169 1
673 [ angles ]
674 ; ai aj ak funct c0 c1 c2 c3
675 4 3 5 2 ga_10
676 4 3 6 2 ga_10
677 4 3 7 2 ga_11
678 5 3 6 2 ga_10
679 5 3 7 2 ga_11
680 6 3 7 2 ga_11
681 3 7 8 2 ga_13
682 3 7 9 2 ga_13
683 8 7 9 2 ga_13
684 7 9 10 2 ga_30
685 7 9 11 2 ga_19
686 10 9 11 2 ga_33
687 9 11 12 2 ga_32
688 9 11 13 2 ga_31
689 12 11 13 2 ga_18
690 11 13 14 2 ga_13
691 11 13 17 2 ga_13
692 14 13 17 2 ga_13
693 13 14 15 2 ga_16
694 14 15 16 2 ga_3
695 13 17 18 2 ga_30
696 13 17 19 2 ga_19
697 18 17 19 2 ga_33
698 17 19 20 2 ga_32
699 17 19 21 2 ga_31
700 20 19 21 2 ga_18
701 19 21 22 2 ga_13
702 19 21 26 2 ga_13
703 22 21 26 2 ga_13
704 21 22 23 2 ga_15
705 22 23 24 2 ga_22
706 22 23 25 2 ga_22
707 24 23 25 2 ga_38
708 21 26 27 2 ga_30
709 21 26 28 2 ga_19
710 27 26 28 2 ga_33
711 26 28 29 2 ga_32
712 26 28 30 2 ga_31
713 29 28 30 2 ga_18
714 28 30 31 2 ga_13
715 28 30 36 2 ga_13
716 31 30 36 2 ga_13
717 30 31 32 2 ga_15
718 31 32 33 2 ga_15
719 32 33 34 2 ga_22
720 32 33 35 2 ga_22
721 34 33 35 2 ga_38
722 30 36 37 2 ga_30
723 30 36 38 2 ga_19
724 37 36 38 2 ga_33
725 36 38 39 2 ga_32
726 36 38 40 2 ga_31
727 39 38 40 2 ga_18
728 38 40 41 2 ga_13
729 38 40 53 2 ga_13
730 41 40 53 2 ga_13
731 40 41 42 2 ga_15
732 41 42 43 2 ga_27
733 41 42 45 2 ga_27
734 43 42 45 2 ga_27
735 42 43 44 2 ga_25
736 42 43 47 2 ga_27
737 44 43 47 2 ga_25
738 42 45 46 2 ga_25
739 42 45 49 2 ga_27
740 46 45 49 2 ga_25
741 43 47 48 2 ga_25
742 43 47 51 2 ga_27
743 48 47 51 2 ga_25
744 45 49 50 2 ga_25
745 45 49 51 2 ga_27
746 50 49 51 2 ga_25
747 47 51 49 2 ga_27
748 47 51 52 2 ga_25
749 49 51 52 2 ga_25
750 40 53 54 2 ga_30
751 40 53 55 2 ga_19
752 54 53 55 2 ga_33
753 53 55 56 2 ga_32
754 53 55 57 2 ga_31
755 56 55 57 2 ga_18
756 55 57 58 2 ga_13
757 57 58 59 2 ga_30
758 57 58 60 2 ga_19
759 59 58 60 2 ga_33
760 58 60 61 2 ga_32
761 58 60 62 2 ga_31
762 61 60 62 2 ga_18
763 60 62 63 2 ga_13
764 60 62 72 2 ga_13
765 63 62 72 2 ga_13
766 62 63 64 2 ga_15
767 63 64 65 2 ga_37
768 63 64 66 2 ga_37
769 65 64 66 2 ga_7
770 64 65 68 2 ga_7
771 64 66 67 2 ga_36
772 64 66 70 2 ga_7
773 67 66 70 2 ga_36
774 65 68 69 2 ga_36
775 65 68 70 2 ga_7
776 69 68 70 2 ga_36
777 66 70 68 2 ga_7
778 66 70 71 2 ga_36
779 68 70 71 2 ga_36
780 62 72 73 2 ga_30
781 62 72 74 2 ga_19
782 73 72 74 2 ga_33
783 72 74 75 2 ga_32
784 72 74 76 2 ga_31
785 75 74 76 2 ga_18
786 74 76 77 2 ga_13
787 74 76 81 2 ga_13
788 77 76 81 2 ga_13
789 76 77 78 2 ga_15
790 76 77 79 2 ga_15
791 78 77 79 2 ga_15
792 77 78 80 2 ga_15
793 76 81 82 2 ga_30
794 76 81 83 2 ga_19
795 82 81 83 2 ga_33
796 81 83 84 2 ga_32
797 81 83 85 2 ga_31
798 84 83 85 2 ga_18
799 83 85 86 2 ga_13
800 83 85 96 2 ga_13
801 86 85 96 2 ga_13
802 85 86 87 2 ga_15
803 86 87 88 2 ga_15
804 87 88 89 2 ga_15
805 88 89 92 2 ga_15
806 89 92 93 2 ga_11
807 89 92 94 2 ga_11
808 89 92 95 2 ga_11
809 93 92 94 2 ga_10
810 93 92 95 2 ga_10
811 94 92 95 2 ga_10
812 85 96 97 2 ga_30
813 85 96 98 2 ga_19
814 97 96 98 2 ga_33
815 96 98 99 2 ga_32
816 96 98 100 2 ga_31
817 99 98 100 2 ga_18
818 98 100 101 2 ga_13
819 98 100 105 2 ga_13
820 101 100 105 2 ga_13
821 100 101 102 2 ga_15
822 101 102 103 2 ga_15
823 101 102 104 2 ga_15
824 103 102 104 2 ga_15
825 100 105 106 2 ga_30
826 100 105 107 2 ga_19
827 106 105 107 2 ga_33
828 105 107 108 2 ga_32
829 105 107 109 2 ga_31
830 108 107 109 2 ga_18
831 107 109 110 2 ga_13
832 107 109 114 2 ga_13
833 110 109 114 2 ga_13
834 109 110 111 2 ga_15
835 110 111 112 2 ga_16
836 111 112 113 2 ga_4
837 109 114 115 2 ga_30
838 109 114 116 2 ga_19
839 115 114 116 2 ga_33
840 114 116 117 2 ga_32
841 114 116 118 2 ga_31
842 117 116 118 2 ga_18
843 116 118 119 2 ga_13
844 116 118 125 2 ga_13
845 119 118 125 2 ga_13
846 118 119 120 2 ga_15
847 119 120 121 2 ga_30
848 119 120 122 2 ga_19
849 121 120 122 2 ga_33
850 120 122 123 2 ga_23
851 120 122 124 2 ga_23
852 123 122 124 2 ga_24
853 118 125 126 2 ga_30
854 118 125 127 2 ga_19
855 126 125 127 2 ga_33
856 125 127 128 2 ga_31
857 125 127 131 2 ga_31
858 128 127 131 2 ga_21
859 127 128 129 2 ga_13
860 127 128 132 2 ga_13
861 129 128 132 2 ga_13
862 128 129 130 2 ga_13
863 129 130 131 2 ga_13
864 127 131 130 2 ga_13
865 128 132 133 2 ga_30
866 128 132 134 2 ga_19
867 133 132 134 2 ga_33
868 132 134 135 2 ga_32
869 132 134 136 2 ga_31
870 135 134 136 2 ga_18
871 134 136 137 2 ga_13
872 134 136 144 2 ga_13
873 137 136 144 2 ga_13
874 136 137 138 2 ga_15
875 137 138 139 2 ga_15
876 138 139 140 2 ga_30
877 138 139 141 2 ga_19
878 140 139 141 2 ga_33
879 139 141 142 2 ga_23
880 139 141 143 2 ga_23
881 142 141 143 2 ga_24
882 136 144 145 2 ga_30
883 136 144 146 2 ga_19
884 145 144 146 2 ga_33
885 144 146 147 2 ga_32
886 144 146 148 2 ga_31
887 147 146 148 2 ga_18
888 146 148 149 2 ga_13
889 146 148 161 2 ga_13
890 149 148 161 2 ga_13
891 148 149 150 2 ga_15
892 149 150 151 2 ga_15
893 150 151 152 2 ga_13
894 151 152 153 2 ga_20
895 151 152 154 2 ga_33
896 153 152 154 2 ga_23
897 152 154 155 2 ga_28
898 152 154 158 2 ga_28
899 155 154 158 2 ga_28
900 154 155 156 2 ga_23
901 154 155 157 2 ga_23
902 156 155 157 2 ga_24
903 154 158 159 2 ga_23
904 154 158 160 2 ga_23
905 159 158 160 2 ga_24
906 148 161 162 2 ga_30
907 148 161 163 2 ga_19
908 162 161 163 2 ga_33
909 161 163 164 2 ga_32
910 161 163 165 2 ga_31
911 164 163 165 2 ga_18
912 163 165 166 2 ga_13
913 163 165 169 2 ga_13
914 166 165 169 2 ga_13
915 165 166 167 2 ga_13
916 166 167 168 2 ga_12
917 165 169 170 2 ga_22
918 165 169 171 2 ga_22
919 170 169 171 2 ga_38
921 [ dihedrals ]
922 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
923 4 3 7 9 1 gd_39
924 3 7 9 11 1 gd_40
925 7 9 11 13 1 gd_14
926 9 11 13 17 1 gd_39
927 11 13 14 15 1 gd_34
928 11 13 17 19 1 gd_40
929 13 14 15 16 1 gd_26
930 13 17 19 21 1 gd_14
931 17 19 21 26 1 gd_39
932 19 21 22 23 1 gd_34
933 19 21 26 28 1 gd_40
934 21 22 23 24 1 gd_40
935 21 26 28 30 1 gd_14
936 26 28 30 36 1 gd_39
937 28 30 31 32 1 gd_34
938 28 30 36 38 1 gd_40
939 30 31 32 33 1 gd_34
940 31 32 33 35 1 gd_40
941 30 36 38 40 1 gd_14
942 36 38 40 53 1 gd_39
943 38 40 41 42 1 gd_34
944 38 40 53 55 1 gd_40
945 40 41 42 43 1 gd_40
946 40 53 55 57 1 gd_14
947 53 55 57 58 1 gd_39
948 55 57 58 60 1 gd_40
949 57 58 60 62 1 gd_14
950 58 60 62 72 1 gd_39
951 60 62 63 64 1 gd_34
952 60 62 72 74 1 gd_40
953 62 63 64 65 1 gd_40
954 62 72 74 76 1 gd_14
955 72 74 76 81 1 gd_39
956 74 76 77 78 1 gd_34
957 74 76 81 83 1 gd_40
958 76 77 78 80 1 gd_34
959 76 81 83 85 1 gd_14
960 81 83 85 96 1 gd_39
961 83 85 86 87 1 gd_34
962 83 85 96 98 1 gd_40
963 85 86 87 88 1 gd_34
964 86 87 88 89 1 gd_34
965 87 88 89 92 1 gd_34
966 88 89 92 93 1 gd_29
967 85 96 98 100 1 gd_14
968 96 98 100 105 1 gd_39
969 98 100 101 102 1 gd_34
970 98 100 105 107 1 gd_40
971 100 101 102 103 1 gd_34
972 100 105 107 109 1 gd_14
973 105 107 109 114 1 gd_39
974 107 109 110 111 1 gd_34
975 107 109 114 116 1 gd_40
976 109 110 111 112 1 gd_34
977 110 111 112 113 1 gd_26
978 109 114 116 118 1 gd_14
979 114 116 118 125 1 gd_39
980 116 118 119 120 1 gd_34
981 116 118 125 127 1 gd_40
982 118 119 120 122 1 gd_40
983 119 120 122 123 1 gd_14
984 118 125 127 128 1 gd_14
985 125 127 128 132 1 gd_39
986 128 127 131 130 1 gd_39
987 127 128 129 130 1 gd_34
988 127 128 132 134 1 gd_40
989 128 129 130 131 1 gd_34
990 129 130 131 127 1 gd_34
991 128 132 134 136 1 gd_14
992 132 134 136 144 1 gd_39
993 134 136 137 138 1 gd_34
994 134 136 144 146 1 gd_40
995 136 137 138 139 1 gd_34
996 137 138 139 141 1 gd_40
997 138 139 141 142 1 gd_14
998 136 144 146 148 1 gd_14
999 144 146 148 161 1 gd_39
1000 146 148 149 150 1 gd_34
1001 146 148 161 163 1 gd_40
1002 148 149 150 151 1 gd_34
1003 149 150 151 152 1 gd_34
1004 150 151 152 154 1 gd_39
1005 151 152 154 155 1 gd_14
1006 152 154 155 156 1 gd_14
1007 152 154 158 159 1 gd_14
1008 148 161 163 165 1 gd_14
1009 161 163 165 169 1 gd_39
1010 163 165 166 167 1 gd_34
1011 163 165 169 171 1 gd_40
1012 165 166 167 168 1 gd_23
1014 [ dihedrals ]
1015 ; ai aj ak al funct c0 c1 c2 c3
1016 7 3 9 8 2 gi_2
1017 9 7 11 10 2 gi_1
1018 11 9 13 12 2 gi_1
1019 13 11 17 14 2 gi_2
1020 17 13 19 18 2 gi_1
1021 19 17 21 20 2 gi_1
1022 21 19 26 22 2 gi_2
1023 22 25 24 23 2 gi_1
1024 26 21 28 27 2 gi_1
1025 28 26 30 29 2 gi_1
1026 30 28 36 31 2 gi_2
1027 32 35 34 33 2 gi_1
1028 36 30 38 37 2 gi_1
1029 38 36 40 39 2 gi_1
1030 40 38 53 41 2 gi_2
1031 41 45 43 42 2 gi_1
1032 42 43 47 51 2 gi_1
1033 42 45 49 51 2 gi_1
1034 43 42 47 44 2 gi_1
1035 43 42 45 49 2 gi_1
1036 43 47 51 49 2 gi_1
1037 45 42 49 46 2 gi_1
1038 45 42 43 47 2 gi_1
1039 45 49 51 47 2 gi_1
1040 47 51 43 48 2 gi_1
1041 49 51 45 50 2 gi_1
1042 51 47 49 52 2 gi_1
1043 53 40 55 54 2 gi_1
1044 55 53 57 56 2 gi_1
1045 58 57 60 59 2 gi_1
1046 60 58 62 61 2 gi_1
1047 62 60 72 63 2 gi_2
1048 63 66 65 64 2 gi_1
1049 64 66 70 68 2 gi_1
1050 64 65 68 70 2 gi_1
1051 65 68 70 66 2 gi_1
1052 65 64 66 70 2 gi_1
1053 66 64 70 67 2 gi_1
1054 66 64 65 68 2 gi_1
1055 68 65 70 69 2 gi_1
1056 70 66 68 71 2 gi_1
1057 72 62 74 73 2 gi_1
1058 74 72 76 75 2 gi_1
1059 76 74 81 77 2 gi_2
1060 76 79 78 77 2 gi_2
1061 81 76 83 82 2 gi_1
1062 83 81 85 84 2 gi_1
1063 85 83 96 86 2 gi_2
1064 96 85 98 97 2 gi_1
1065 98 96 100 99 2 gi_1
1066 100 98 105 101 2 gi_2
1067 101 103 104 102 2 gi_2
1068 105 100 107 106 2 gi_1
1069 107 105 109 108 2 gi_1
1070 109 107 114 110 2 gi_2
1071 114 109 116 115 2 gi_1
1072 116 114 118 117 2 gi_1
1073 118 116 125 119 2 gi_2
1074 119 122 121 120 2 gi_1
1075 120 124 123 122 2 gi_1
1076 125 118 127 126 2 gi_1
1077 127 125 128 131 2 gi_1
1078 128 127 132 129 2 gi_2
1079 132 128 134 133 2 gi_1
1080 134 132 136 135 2 gi_1
1081 136 134 144 137 2 gi_2
1082 138 141 140 139 2 gi_1
1083 139 143 142 141 2 gi_1
1084 144 136 146 145 2 gi_1
1085 146 144 148 147 2 gi_1
1086 148 146 161 149 2 gi_2
1087 152 151 154 153 2 gi_1
1088 152 158 155 154 2 gi_1
1089 154 157 156 155 2 gi_1
1090 154 160 159 158 2 gi_1
1091 161 148 163 162 2 gi_1
1092 163 161 165 164 2 gi_1
1093 165 163 169 166 2 gi_2
1094 169 165 171 170 2 gi_1
1096 [ virtual_sites3 ]
1097 ; ai aj ak al funct c0 c1
1098 3 7 1 2 1
1099 4 7 1 2 1
1100 92 89 90 91 1
1101 93 89 90 91 1
1103 [ virtual_sites3 ]
1104 ; ai aj ak al funct c0 c1
1105 12 11 9 13 2
1106 20 19 17 21 2
1107 29 28 26 30 2
1108 39 38 36 40 2
1109 44 43 42 47 2
1110 46 45 42 49 2
1111 48 47 43 51 2
1112 50 49 45 51 2
1113 52 51 47 49 2
1114 56 55 53 57 2
1115 61 60 58 62 2
1116 67 66 64 70 2
1117 69 68 65 70 2
1118 71 70 66 68 2
1119 75 74 72 76 2
1120 84 83 81 85 2
1121 99 98 96 100 2
1122 108 107 105 109 2
1123 117 116 114 118 2
1124 135 134 132 136 2
1125 147 146 144 148 2
1126 153 152 151 154 2
1127 164 163 161 165 2
1129 [ virtual_sites3 ]
1130 ; ai aj ak al funct c0 c1
1131 123 122 120 119 3
1132 124 122 120 119 -3
1133 142 141 139 138 3
1134 143 141 139 138 -3
1135 156 155 154 152 3
1136 157 155 154 152 -3
1137 159 158 154 152 3
1138 160 158 154 152 -3
1140 [ virtual_sites3 ]
1141 ; ai aj ak al funct c0 c1 c2
1142 5 7 1 2 -4
1143 6 7 1 2 4
1144 94 89 90 91 -4
1145 95 89 90 91 4
1147 ; Include Position restraint file
1148 #ifdef POSRES
1149 #include "posre.itp"
1150 #endif
1152 ; Include water topology
1153 #include "gromos53a6.ff/spce.itp"
1155 #ifdef POSRES_WATER
1156 ; Position restraint for each water oxygen
1157 [ position_restraints ]
1158 ; i funct fcx fcy fcz
1159 1 1 1000 1000 1000
1160 #endif
1162 ; Include topology for ions
1163 #include "gromos53a6.ff/ions.itp"
1165 [ system ]
1166 ; Name
1167 Protein (first fragment of regressiontests/complex/aminoacids.gro)
1169 [ molecules ]
1170 ; Compound #mols
1171 Protein 1
1172 ]]></String>
1173 </File>
1174 </OutputFiles>
1175 </ReferenceData>