[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos53a6_Pdb2gmxTest_ProducesMatchingTopology_6.xml
| blob | a45feb15706d341da5c6c13684e3b1be96b69341 |
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 (third fragment of regressiontests/complex/aminoacids.gro)</String>
8 <Int Name="Number of atoms">174</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 34 ALA rtp ALA q +1.0
33 1 MNH3 34 ALA MN1 1 0 8.51535
34 2 MNH3 34 ALA MN2 1 0 8.51535
35 3 NL 34 ALA N 1 0.129 0
36 4 H 34 ALA H1 1 0.248 0
37 5 H 34 ALA H2 1 0.248 0
38 6 H 34 ALA H3 1 0.248 0
39 7 CH1 34 ALA CA 2 0.127 13.019
40 8 CH3 34 ALA CB 2 0 15.035
41 9 C 34 ALA C 3 0.45 12.011
42 10 O 34 ALA O 3 -0.45 15.9994 ; qtot 1
43 ; residue 35 VAL rtp VAL q 0.0
44 11 N 35 VAL N 4 -0.31 15.0147
45 12 H 35 VAL H 4 0.31 0
46 13 CH1 35 VAL CA 5 0 13.019
47 14 CH1 35 VAL CB 5 0 13.019
48 15 CH3 35 VAL CG1 5 0 15.035
49 16 CH3 35 VAL CG2 5 0 15.035
50 17 C 35 VAL C 6 0.45 12.011
51 18 O 35 VAL O 6 -0.45 15.9994 ; qtot 1
52 ; residue 36 PRO rtp PRO q 0.0
53 19 N 36 PRO N 7 0 14.0067
54 20 CH1 36 PRO CA 8 0 13.019
55 21 CH2r 36 PRO CB 8 0 14.027
56 22 CH2r 36 PRO CG 9 0 14.027
57 23 CH2r 36 PRO CD 9 0 14.027
58 24 C 36 PRO C 10 0.45 12.011
59 25 O 36 PRO O 10 -0.45 15.9994 ; qtot 1
60 ; residue 37 GLY rtp GLY q 0.0
61 26 N 37 GLY N 11 -0.31 15.0147
62 27 H 37 GLY H 11 0.31 0
63 28 CH2 37 GLY CA 12 0 14.027
64 29 C 37 GLY C 13 0.45 12.011
65 30 O 37 GLY O 13 -0.45 15.9994 ; qtot 1
66 ; residue 38 TYR rtp TYR q 0.0
67 31 N 38 TYR N 14 -0.31 15.0147
68 32 H 38 TYR H 14 0.31 0
69 33 CH1 38 TYR CA 15 0 13.019
70 34 CH2 38 TYR CB 15 0 14.027
71 35 C 38 TYR CG 15 0 12.011
72 36 C 38 TYR CD1 16 -0.14 13.019
73 37 HC 38 TYR HD1 16 0.14 0
74 38 C 38 TYR CD2 17 -0.14 13.019
75 39 HC 38 TYR HD2 17 0.14 0
76 40 C 38 TYR CE1 18 -0.14 13.019
77 41 HC 38 TYR HE1 18 0.14 0
78 42 C 38 TYR CE2 19 -0.14 13.019
79 43 HC 38 TYR HE2 19 0.14 0
80 44 C 38 TYR CZ 20 0.203 12.011
81 45 OA 38 TYR OH 20 -0.611 15.9994
82 46 H 38 TYR HH 20 0.408 1.008
83 47 C 38 TYR C 21 0.45 12.011
84 48 O 38 TYR O 21 -0.45 15.9994 ; qtot 1
85 ; residue 39 ASP rtp ASP q -1.0
86 49 N 39 ASP N 22 -0.31 15.0147
87 50 H 39 ASP H 22 0.31 0
88 51 CH1 39 ASP CA 23 0 13.019
89 52 CH2 39 ASP CB 23 0 14.027
90 53 C 39 ASP CG 24 0.27 12.011
91 54 OM 39 ASP OD1 24 -0.635 15.9994
92 55 OM 39 ASP OD2 24 -0.635 15.9994
93 56 C 39 ASP C 25 0.45 12.011
94 57 O 39 ASP O 25 -0.45 15.9994 ; qtot 0
95 ; residue 40 LYS rtp LYSH q +1.0
96 58 N 40 LYS N 26 -0.31 15.0147
97 59 H 40 LYS H 26 0.31 0
98 60 CH1 40 LYS CA 27 0 13.019
99 61 CH2 40 LYS CB 27 0 14.027
100 62 CH2 40 LYS CG 28 0 14.027
101 63 CH2 40 LYS CD 28 0 14.027
102 64 CH2 40 LYS CE 29 0.127 14.027
103 65 MNH3 40 LYS MNZ1 29 0 8.51535
104 66 MNH3 40 LYS MNZ2 29 0 8.51535
105 67 NL 40 LYS NZ 29 0.129 0
106 68 H 40 LYS HZ1 29 0.248 0
107 69 H 40 LYS HZ2 29 0.248 0
108 70 H 40 LYS HZ3 29 0.248 0
109 71 C 40 LYS C 30 0.45 12.011
110 72 O 40 LYS O 30 -0.45 15.9994 ; qtot 1
111 ; residue 41 ILE rtp ILE q 0.0
112 73 N 41 ILE N 31 -0.31 15.0147
113 74 H 41 ILE H 31 0.31 0
114 75 CH1 41 ILE CA 32 0 13.019
115 76 CH1 41 ILE CB 33 0 13.019
116 77 CH2 41 ILE CG1 33 0 14.027
117 78 CH3 41 ILE CG2 33 0 15.035
118 79 CH3 41 ILE CD 33 0 15.035
119 80 C 41 ILE C 34 0.45 12.011
120 81 O 41 ILE O 34 -0.45 15.9994 ; qtot 1
121 ; residue 42 PRO rtp PRO q 0.0
122 82 N 42 PRO N 35 0 14.0067
123 83 CH1 42 PRO CA 36 0 13.019
124 84 CH2r 42 PRO CB 36 0 14.027
125 85 CH2r 42 PRO CG 37 0 14.027
126 86 CH2r 42 PRO CD 37 0 14.027
127 87 C 42 PRO C 38 0.45 12.011
128 88 O 42 PRO O 38 -0.45 15.9994 ; qtot 1
129 ; residue 43 ASP rtp ASP q -1.0
130 89 N 43 ASP N 39 -0.31 15.0147
131 90 H 43 ASP H 39 0.31 0
132 91 CH1 43 ASP CA 40 0 13.019
133 92 CH2 43 ASP CB 40 0 14.027
134 93 C 43 ASP CG 41 0.27 12.011
135 94 OM 43 ASP OD1 41 -0.635 15.9994
136 95 OM 43 ASP OD2 41 -0.635 15.9994
137 96 C 43 ASP C 42 0.45 12.011
138 97 O 43 ASP O 42 -0.45 15.9994 ; qtot 0
139 ; residue 44 TYR rtp TYR q 0.0
140 98 N 44 TYR N 43 -0.31 15.0147
141 99 H 44 TYR H 43 0.31 0
142 100 CH1 44 TYR CA 44 0 13.019
143 101 CH2 44 TYR CB 44 0 14.027
144 102 C 44 TYR CG 44 0 12.011
145 103 C 44 TYR CD1 45 -0.14 13.019
146 104 HC 44 TYR HD1 45 0.14 0
147 105 C 44 TYR CD2 46 -0.14 13.019
148 106 HC 44 TYR HD2 46 0.14 0
149 107 C 44 TYR CE1 47 -0.14 13.019
150 108 HC 44 TYR HE1 47 0.14 0
151 109 C 44 TYR CE2 48 -0.14 13.019
152 110 HC 44 TYR HE2 48 0.14 0
153 111 C 44 TYR CZ 49 0.203 12.011
154 112 OA 44 TYR OH 49 -0.611 15.9994
155 113 H 44 TYR HH 49 0.408 1.008
156 114 C 44 TYR C 50 0.45 12.011
157 115 O 44 TYR O 50 -0.45 15.9994 ; qtot 0
158 ; residue 45 HIS rtp HISB q 0.0
159 116 N 45 HIS N 51 -0.31 15.0147
160 117 H 45 HIS H 51 0.31 0
161 118 CH1 45 HIS CA 52 0 13.019
162 119 CH2 45 HIS CB 52 0 14.027
163 120 C 45 HIS CG 53 0 12.011
164 121 NR 45 HIS ND1 53 -0.54 14.0067
165 122 C 45 HIS CD2 53 0 13.019
166 123 HC 45 HIS HD2 53 0.14 0
167 124 C 45 HIS CE1 53 0 13.019
168 125 HC 45 HIS HE1 53 0.14 0
169 126 NR 45 HIS NE2 53 -0.05 15.0147
170 127 H 45 HIS HE2 53 0.31 0
171 128 C 45 HIS C 54 0.45 12.011
172 129 O 45 HIS O 54 -0.45 15.9994 ; qtot 0
173 ; residue 46 MET rtp MET q 0.0
174 130 N 46 MET N 55 -0.31 15.0147
175 131 H 46 MET H 55 0.31 0
176 132 CH1 46 MET CA 56 0 13.019
177 133 CH2 46 MET CB 56 0 14.027
178 134 CH2 46 MET CG 57 0.241 14.027
179 135 S 46 MET SD 57 -0.482 32.06
180 136 CH3 46 MET CE 57 0.241 15.035
181 137 C 46 MET C 58 0.45 12.011
182 138 O 46 MET O 58 -0.45 15.9994 ; qtot 0
183 ; residue 47 TRP rtp TRP q 0.0
184 139 N 47 TRP N 59 -0.31 15.0147
185 140 H 47 TRP H 59 0.31 0
186 141 CH1 47 TRP CA 60 0 13.019
187 142 CH2 47 TRP CB 60 0 14.027
188 143 C 47 TRP CG 61 -0.21 12.011
189 144 C 47 TRP CD1 61 -0.14 13.019
190 145 HC 47 TRP HD1 61 0.14 0
191 146 C 47 TRP CD2 61 0 12.011
192 147 NR 47 TRP NE1 61 -0.1 15.0147
193 148 H 47 TRP HE1 61 0.31 0
194 149 C 47 TRP CE2 61 0 12.011
195 150 C 47 TRP CE3 62 -0.14 13.019
196 151 HC 47 TRP HE3 62 0.14 0
197 152 C 47 TRP CZ2 63 -0.14 13.019
198 153 HC 47 TRP HZ2 63 0.14 0
199 154 C 47 TRP CZ3 64 -0.14 13.019
200 155 HC 47 TRP HZ3 64 0.14 0
201 156 C 47 TRP CH2 65 -0.14 13.019
202 157 HC 47 TRP HH2 65 0.14 0
203 158 C 47 TRP C 66 0.45 12.011
204 159 O 47 TRP O 66 -0.45 15.9994 ; qtot 0
205 ; residue 48 VAL rtp VAL q 0.0
206 160 N 48 VAL N 67 -0.31 15.0147
207 161 H 48 VAL H 67 0.31 0
208 162 CH1 48 VAL CA 68 0 13.019
209 163 CH1 48 VAL CB 68 0 13.019
210 164 CH3 48 VAL CG1 68 0 15.035
211 165 CH3 48 VAL CG2 68 0 15.035
212 166 C 48 VAL C 69 0.45 12.011
213 167 O 48 VAL O 69 -0.45 15.9994 ; qtot 0
214 ; residue 49 ALA rtp ALA q -1.0
215 168 N 49 ALA N 70 -0.31 15.0147
216 169 H 49 ALA H 70 0.31 0
217 170 CH1 49 ALA CA 71 0 13.019
218 171 CH3 49 ALA CB 71 0 15.035
219 172 C 49 ALA C 72 0.27 12.011
220 173 OM 49 ALA O1 72 -0.635 15.9994
221 174 OM 49 ALA O2 72 -0.635 15.9994 ; qtot -1
223 [ bonds ]
224 ; ai aj funct c0 c1 c2 c3
225 3 4 2 gb_2
226 3 5 2 gb_2
227 3 6 2 gb_2
228 3 7 2 gb_21
229 7 8 2 gb_27
230 7 9 2 gb_27
231 9 10 2 gb_5
232 9 11 2 gb_10
233 11 12 2 gb_2
234 11 13 2 gb_21
235 13 14 2 gb_27
236 13 17 2 gb_27
237 14 15 2 gb_27
238 14 16 2 gb_27
239 17 18 2 gb_5
240 17 19 2 gb_10
241 19 20 2 gb_21
242 19 23 2 gb_21
243 20 21 2 gb_27
244 20 24 2 gb_27
245 21 22 2 gb_27
246 22 23 2 gb_27
247 24 25 2 gb_5
248 24 26 2 gb_10
249 26 27 2 gb_2
250 26 28 2 gb_21
251 28 29 2 gb_27
252 29 30 2 gb_5
253 29 31 2 gb_10
254 31 32 2 gb_2
255 31 33 2 gb_21
256 33 34 2 gb_27
257 33 47 2 gb_27
258 34 35 2 gb_27
259 35 36 2 gb_16
260 35 38 2 gb_16
261 36 37 2 gb_3
262 36 40 2 gb_16
263 38 39 2 gb_3
264 38 42 2 gb_16
265 40 41 2 gb_3
266 40 44 2 gb_16
267 42 43 2 gb_3
268 42 44 2 gb_16
269 44 45 2 gb_13
270 45 46 2 gb_1
271 47 48 2 gb_5
272 47 49 2 gb_10
273 49 50 2 gb_2
274 49 51 2 gb_21
275 51 52 2 gb_27
276 51 56 2 gb_27
277 52 53 2 gb_27
278 53 54 2 gb_6
279 53 55 2 gb_6
280 56 57 2 gb_5
281 56 58 2 gb_10
282 58 59 2 gb_2
283 58 60 2 gb_21
284 60 61 2 gb_27
285 60 71 2 gb_27
286 61 62 2 gb_27
287 62 63 2 gb_27
288 63 64 2 gb_27
289 64 67 2 gb_21
290 67 68 2 gb_2
291 67 69 2 gb_2
292 67 70 2 gb_2
293 71 72 2 gb_5
294 71 73 2 gb_10
295 73 74 2 gb_2
296 73 75 2 gb_21
297 75 76 2 gb_27
298 75 80 2 gb_27
299 76 77 2 gb_27
300 76 78 2 gb_27
301 77 79 2 gb_27
302 80 81 2 gb_5
303 80 82 2 gb_10
304 82 83 2 gb_21
305 82 86 2 gb_21
306 83 84 2 gb_27
307 83 87 2 gb_27
308 84 85 2 gb_27
309 85 86 2 gb_27
310 87 88 2 gb_5
311 87 89 2 gb_10
312 89 90 2 gb_2
313 89 91 2 gb_21
314 91 92 2 gb_27
315 91 96 2 gb_27
316 92 93 2 gb_27
317 93 94 2 gb_6
318 93 95 2 gb_6
319 96 97 2 gb_5
320 96 98 2 gb_10
321 98 99 2 gb_2
322 98 100 2 gb_21
323 100 101 2 gb_27
324 100 114 2 gb_27
325 101 102 2 gb_27
326 102 103 2 gb_16
327 102 105 2 gb_16
328 103 104 2 gb_3
329 103 107 2 gb_16
330 105 106 2 gb_3
331 105 109 2 gb_16
332 107 108 2 gb_3
333 107 111 2 gb_16
334 109 110 2 gb_3
335 109 111 2 gb_16
336 111 112 2 gb_13
337 112 113 2 gb_1
338 114 115 2 gb_5
339 114 116 2 gb_10
340 116 117 2 gb_2
341 116 118 2 gb_21
342 118 119 2 gb_27
343 118 128 2 gb_27
344 119 120 2 gb_27
345 120 121 2 gb_10
346 120 122 2 gb_10
347 121 124 2 gb_10
348 122 123 2 gb_3
349 122 126 2 gb_10
350 124 125 2 gb_3
351 124 126 2 gb_10
352 126 127 2 gb_2
353 128 129 2 gb_5
354 128 130 2 gb_10
355 130 131 2 gb_2
356 130 132 2 gb_21
357 132 133 2 gb_27
358 132 137 2 gb_27
359 133 134 2 gb_27
360 134 135 2 gb_32
361 135 136 2 gb_31
362 137 138 2 gb_5
363 137 139 2 gb_10
364 139 140 2 gb_2
365 139 141 2 gb_21
366 141 142 2 gb_27
367 141 158 2 gb_27
368 142 143 2 gb_27
369 143 144 2 gb_10
370 143 146 2 gb_16
371 144 145 2 gb_3
372 144 147 2 gb_10
373 146 149 2 gb_16
374 146 150 2 gb_16
375 147 148 2 gb_2
376 147 149 2 gb_10
377 149 152 2 gb_16
378 150 151 2 gb_3
379 150 154 2 gb_16
380 152 153 2 gb_3
381 152 156 2 gb_16
382 154 155 2 gb_3
383 154 156 2 gb_16
384 156 157 2 gb_3
385 158 159 2 gb_5
386 158 160 2 gb_10
387 160 161 2 gb_2
388 160 162 2 gb_21
389 162 163 2 gb_27
390 162 166 2 gb_27
391 163 164 2 gb_27
392 163 165 2 gb_27
393 166 167 2 gb_5
394 166 168 2 gb_10
395 168 169 2 gb_2
396 168 170 2 gb_21
397 170 171 2 gb_27
398 170 172 2 gb_27
399 172 173 2 gb_6
400 172 174 2 gb_6
402 [ constraints ]
403 ; ai aj funct c0 c1
404 1 7 2
405 2 7 2
406 1 2 2
407 44 46 2
408 64 65 2
409 64 66 2
410 65 66 2
411 111 113 2
413 [ pairs ]
414 ; ai aj funct c0 c1 c2 c3
415 3 10 1
416 3 11 1
417 4 8 1
418 4 9 1
419 5 8 1
420 5 9 1
421 6 8 1
422 6 9 1
423 7 12 1
424 7 13 1
425 8 10 1
426 8 11 1
427 9 14 1
428 9 17 1
429 10 12 1
430 10 13 1
431 11 15 1
432 11 16 1
433 11 18 1
434 11 19 1
435 12 14 1
436 12 17 1
437 13 20 1
438 13 23 1
439 14 18 1
440 14 19 1
441 15 17 1
442 16 17 1
443 17 21 1
444 17 22 1
445 17 24 1
446 18 20 1
447 18 23 1
448 19 25 1
449 19 26 1
450 20 27 1
451 20 28 1
452 21 25 1
453 21 26 1
454 22 24 1
455 23 24 1
456 24 29 1
457 25 27 1
458 25 28 1
459 26 30 1
460 26 31 1
461 27 29 1
462 28 32 1
463 28 33 1
464 29 34 1
465 29 47 1
466 30 32 1
467 30 33 1
468 31 35 1
469 31 48 1
470 31 49 1
471 32 34 1
472 32 47 1
473 33 36 1
474 33 38 1
475 33 50 1
476 33 51 1
477 34 48 1
478 34 49 1
479 35 47 1
480 40 46 1
481 42 46 1
482 47 52 1
483 47 56 1
484 48 50 1
485 48 51 1
486 49 53 1
487 49 57 1
488 49 58 1
489 50 52 1
490 50 56 1
491 51 54 1
492 51 55 1
493 51 59 1
494 51 60 1
495 52 57 1
496 52 58 1
497 53 56 1
498 56 61 1
499 56 71 1
500 57 59 1
501 57 60 1
502 58 62 1
503 58 72 1
504 58 73 1
505 59 61 1
506 59 71 1
507 60 63 1
508 60 74 1
509 60 75 1
510 61 64 1
511 61 72 1
512 61 73 1
513 62 67 1
514 62 71 1
515 63 68 1
516 63 69 1
517 63 70 1
518 71 76 1
519 71 80 1
520 72 74 1
521 72 75 1
522 73 77 1
523 73 78 1
524 73 81 1
525 73 82 1
526 74 76 1
527 74 80 1
528 75 79 1
529 75 83 1
530 75 86 1
531 76 81 1
532 76 82 1
533 77 80 1
534 78 79 1
535 78 80 1
536 80 84 1
537 80 85 1
538 80 87 1
539 81 83 1
540 81 86 1
541 82 88 1
542 82 89 1
543 83 90 1
544 83 91 1
545 84 88 1
546 84 89 1
547 85 87 1
548 86 87 1
549 87 92 1
550 87 96 1
551 88 90 1
552 88 91 1
553 89 93 1
554 89 97 1
555 89 98 1
556 90 92 1
557 90 96 1
558 91 94 1
559 91 95 1
560 91 99 1
561 91 100 1
562 92 97 1
563 92 98 1
564 93 96 1
565 96 101 1
566 96 114 1
567 97 99 1
568 97 100 1
569 98 102 1
570 98 115 1
571 98 116 1
572 99 101 1
573 99 114 1
574 100 103 1
575 100 105 1
576 100 117 1
577 100 118 1
578 101 115 1
579 101 116 1
580 102 114 1
581 107 113 1
582 109 113 1
583 114 119 1
584 114 128 1
585 115 117 1
586 115 118 1
587 116 120 1
588 116 129 1
589 116 130 1
590 117 119 1
591 117 128 1
592 118 121 1
593 118 122 1
594 118 131 1
595 118 132 1
596 119 129 1
597 119 130 1
598 120 128 1
599 128 133 1
600 128 137 1
601 129 131 1
602 129 132 1
603 130 134 1
604 130 138 1
605 130 139 1
606 131 133 1
607 131 137 1
608 132 135 1
609 132 140 1
610 132 141 1
611 133 136 1
612 133 138 1
613 133 139 1
614 134 137 1
615 137 142 1
616 137 158 1
617 138 140 1
618 138 141 1
619 139 143 1
620 139 159 1
621 139 160 1
622 140 142 1
623 140 158 1
624 141 144 1
625 141 146 1
626 141 161 1
627 141 162 1
628 142 159 1
629 142 160 1
630 143 158 1
631 158 163 1
632 158 166 1
633 159 161 1
634 159 162 1
635 160 164 1
636 160 165 1
637 160 167 1
638 160 168 1
639 161 163 1
640 161 166 1
641 162 169 1
642 162 170 1
643 163 167 1
644 163 168 1
645 164 166 1
646 165 166 1
647 166 171 1
648 166 172 1
649 167 169 1
650 167 170 1
651 168 173 1
652 168 174 1
653 169 171 1
654 169 172 1
655 171 173 1
656 171 174 1
658 [ angles ]
659 ; ai aj ak funct c0 c1 c2 c3
660 4 3 5 2 ga_10
661 4 3 6 2 ga_10
662 4 3 7 2 ga_11
663 5 3 6 2 ga_10
664 5 3 7 2 ga_11
665 6 3 7 2 ga_11
666 3 7 8 2 ga_13
667 3 7 9 2 ga_13
668 8 7 9 2 ga_13
669 7 9 10 2 ga_30
670 7 9 11 2 ga_19
671 10 9 11 2 ga_33
672 9 11 12 2 ga_32
673 9 11 13 2 ga_31
674 12 11 13 2 ga_18
675 11 13 14 2 ga_13
676 11 13 17 2 ga_13
677 14 13 17 2 ga_13
678 13 14 15 2 ga_15
679 13 14 16 2 ga_15
680 15 14 16 2 ga_15
681 13 17 18 2 ga_30
682 13 17 19 2 ga_19
683 18 17 19 2 ga_33
684 17 19 20 2 ga_31
685 17 19 23 2 ga_31
686 20 19 23 2 ga_21
687 19 20 21 2 ga_13
688 19 20 24 2 ga_13
689 21 20 24 2 ga_13
690 20 21 22 2 ga_13
691 21 22 23 2 ga_13
692 19 23 22 2 ga_13
693 20 24 25 2 ga_30
694 20 24 26 2 ga_19
695 25 24 26 2 ga_33
696 24 26 27 2 ga_32
697 24 26 28 2 ga_31
698 27 26 28 2 ga_18
699 26 28 29 2 ga_13
700 28 29 30 2 ga_30
701 28 29 31 2 ga_19
702 30 29 31 2 ga_33
703 29 31 32 2 ga_32
704 29 31 33 2 ga_31
705 32 31 33 2 ga_18
706 31 33 34 2 ga_13
707 31 33 47 2 ga_13
708 34 33 47 2 ga_13
709 33 34 35 2 ga_15
710 34 35 36 2 ga_27
711 34 35 38 2 ga_27
712 36 35 38 2 ga_27
713 35 36 37 2 ga_25
714 35 36 40 2 ga_27
715 37 36 40 2 ga_25
716 35 38 39 2 ga_25
717 35 38 42 2 ga_27
718 39 38 42 2 ga_25
719 36 40 41 2 ga_25
720 36 40 44 2 ga_27
721 41 40 44 2 ga_25
722 38 42 43 2 ga_25
723 38 42 44 2 ga_27
724 43 42 44 2 ga_25
725 40 44 42 2 ga_27
726 40 44 45 2 ga_27
727 42 44 45 2 ga_27
728 44 45 46 2 ga_12
729 33 47 48 2 ga_30
730 33 47 49 2 ga_19
731 48 47 49 2 ga_33
732 47 49 50 2 ga_32
733 47 49 51 2 ga_31
734 50 49 51 2 ga_18
735 49 51 52 2 ga_13
736 49 51 56 2 ga_13
737 52 51 56 2 ga_13
738 51 52 53 2 ga_15
739 52 53 54 2 ga_22
740 52 53 55 2 ga_22
741 54 53 55 2 ga_38
742 51 56 57 2 ga_30
743 51 56 58 2 ga_19
744 57 56 58 2 ga_33
745 56 58 59 2 ga_32
746 56 58 60 2 ga_31
747 59 58 60 2 ga_18
748 58 60 61 2 ga_13
749 58 60 71 2 ga_13
750 61 60 71 2 ga_13
751 60 61 62 2 ga_15
752 61 62 63 2 ga_15
753 62 63 64 2 ga_15
754 63 64 67 2 ga_15
755 64 67 68 2 ga_11
756 64 67 69 2 ga_11
757 64 67 70 2 ga_11
758 68 67 69 2 ga_10
759 68 67 70 2 ga_10
760 69 67 70 2 ga_10
761 60 71 72 2 ga_30
762 60 71 73 2 ga_19
763 72 71 73 2 ga_33
764 71 73 74 2 ga_32
765 71 73 75 2 ga_31
766 74 73 75 2 ga_18
767 73 75 76 2 ga_13
768 73 75 80 2 ga_13
769 76 75 80 2 ga_13
770 75 76 77 2 ga_15
771 75 76 78 2 ga_15
772 77 76 78 2 ga_15
773 76 77 79 2 ga_15
774 75 80 81 2 ga_30
775 75 80 82 2 ga_19
776 81 80 82 2 ga_33
777 80 82 83 2 ga_31
778 80 82 86 2 ga_31
779 83 82 86 2 ga_21
780 82 83 84 2 ga_13
781 82 83 87 2 ga_13
782 84 83 87 2 ga_13
783 83 84 85 2 ga_13
784 84 85 86 2 ga_13
785 82 86 85 2 ga_13
786 83 87 88 2 ga_30
787 83 87 89 2 ga_19
788 88 87 89 2 ga_33
789 87 89 90 2 ga_32
790 87 89 91 2 ga_31
791 90 89 91 2 ga_18
792 89 91 92 2 ga_13
793 89 91 96 2 ga_13
794 92 91 96 2 ga_13
795 91 92 93 2 ga_15
796 92 93 94 2 ga_22
797 92 93 95 2 ga_22
798 94 93 95 2 ga_38
799 91 96 97 2 ga_30
800 91 96 98 2 ga_19
801 97 96 98 2 ga_33
802 96 98 99 2 ga_32
803 96 98 100 2 ga_31
804 99 98 100 2 ga_18
805 98 100 101 2 ga_13
806 98 100 114 2 ga_13
807 101 100 114 2 ga_13
808 100 101 102 2 ga_15
809 101 102 103 2 ga_27
810 101 102 105 2 ga_27
811 103 102 105 2 ga_27
812 102 103 104 2 ga_25
813 102 103 107 2 ga_27
814 104 103 107 2 ga_25
815 102 105 106 2 ga_25
816 102 105 109 2 ga_27
817 106 105 109 2 ga_25
818 103 107 108 2 ga_25
819 103 107 111 2 ga_27
820 108 107 111 2 ga_25
821 105 109 110 2 ga_25
822 105 109 111 2 ga_27
823 110 109 111 2 ga_25
824 107 111 109 2 ga_27
825 107 111 112 2 ga_27
826 109 111 112 2 ga_27
827 111 112 113 2 ga_12
828 100 114 115 2 ga_30
829 100 114 116 2 ga_19
830 115 114 116 2 ga_33
831 114 116 117 2 ga_32
832 114 116 118 2 ga_31
833 117 116 118 2 ga_18
834 116 118 119 2 ga_13
835 116 118 128 2 ga_13
836 119 118 128 2 ga_13
837 118 119 120 2 ga_15
838 119 120 121 2 ga_37
839 119 120 122 2 ga_37
840 121 120 122 2 ga_7
841 120 121 124 2 ga_7
842 120 122 123 2 ga_36
843 120 122 126 2 ga_7
844 123 122 126 2 ga_36
845 121 124 125 2 ga_36
846 121 124 126 2 ga_7
847 125 124 126 2 ga_36
848 122 126 124 2 ga_7
849 122 126 127 2 ga_36
850 124 126 127 2 ga_36
851 118 128 129 2 ga_30
852 118 128 130 2 ga_19
853 129 128 130 2 ga_33
854 128 130 131 2 ga_32
855 128 130 132 2 ga_31
856 131 130 132 2 ga_18
857 130 132 133 2 ga_13
858 130 132 137 2 ga_13
859 133 132 137 2 ga_13
860 132 133 134 2 ga_15
861 133 134 135 2 ga_16
862 134 135 136 2 ga_4
863 132 137 138 2 ga_30
864 132 137 139 2 ga_19
865 138 137 139 2 ga_33
866 137 139 140 2 ga_32
867 137 139 141 2 ga_31
868 140 139 141 2 ga_18
869 139 141 142 2 ga_13
870 139 141 158 2 ga_13
871 142 141 158 2 ga_13
872 141 142 143 2 ga_15
873 142 143 144 2 ga_37
874 142 143 146 2 ga_37
875 144 143 146 2 ga_7
876 143 144 145 2 ga_36
877 143 144 147 2 ga_7
878 145 144 147 2 ga_36
879 143 146 149 2 ga_7
880 143 146 150 2 ga_39
881 149 146 150 2 ga_27
882 144 147 148 2 ga_36
883 144 147 149 2 ga_7
884 148 147 149 2 ga_36
885 146 149 147 2 ga_7
886 146 149 152 2 ga_27
887 147 149 152 2 ga_39
888 146 150 151 2 ga_25
889 146 150 154 2 ga_27
890 151 150 154 2 ga_25
891 149 152 153 2 ga_25
892 149 152 156 2 ga_27
893 153 152 156 2 ga_25
894 150 154 155 2 ga_25
895 150 154 156 2 ga_27
896 155 154 156 2 ga_25
897 152 156 154 2 ga_27
898 152 156 157 2 ga_25
899 154 156 157 2 ga_25
900 141 158 159 2 ga_30
901 141 158 160 2 ga_19
902 159 158 160 2 ga_33
903 158 160 161 2 ga_32
904 158 160 162 2 ga_31
905 161 160 162 2 ga_18
906 160 162 163 2 ga_13
907 160 162 166 2 ga_13
908 163 162 166 2 ga_13
909 162 163 164 2 ga_15
910 162 163 165 2 ga_15
911 164 163 165 2 ga_15
912 162 166 167 2 ga_30
913 162 166 168 2 ga_19
914 167 166 168 2 ga_33
915 166 168 169 2 ga_32
916 166 168 170 2 ga_31
917 169 168 170 2 ga_18
918 168 170 171 2 ga_13
919 168 170 172 2 ga_13
920 171 170 172 2 ga_13
921 170 172 173 2 ga_22
922 170 172 174 2 ga_22
923 173 172 174 2 ga_38
925 [ dihedrals ]
926 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
927 4 3 7 9 1 gd_39
928 3 7 9 11 1 gd_40
929 7 9 11 13 1 gd_14
930 9 11 13 17 1 gd_39
931 11 13 14 15 1 gd_34
932 11 13 17 19 1 gd_40
933 13 17 19 20 1 gd_14
934 17 19 20 24 1 gd_39
935 20 19 23 22 1 gd_39
936 19 20 21 22 1 gd_34
937 19 20 24 26 1 gd_40
938 20 21 22 23 1 gd_34
939 21 22 23 19 1 gd_34
940 20 24 26 28 1 gd_14
941 24 26 28 29 1 gd_39
942 26 28 29 31 1 gd_40
943 28 29 31 33 1 gd_14
944 29 31 33 47 1 gd_39
945 31 33 34 35 1 gd_34
946 31 33 47 49 1 gd_40
947 33 34 35 36 1 gd_40
948 40 44 45 46 1 gd_11
949 33 47 49 51 1 gd_14
950 47 49 51 56 1 gd_39
951 49 51 52 53 1 gd_34
952 49 51 56 58 1 gd_40
953 51 52 53 54 1 gd_40
954 51 56 58 60 1 gd_14
955 56 58 60 71 1 gd_39
956 58 60 61 62 1 gd_34
957 58 60 71 73 1 gd_40
958 60 61 62 63 1 gd_34
959 61 62 63 64 1 gd_34
960 62 63 64 67 1 gd_34
961 63 64 67 68 1 gd_29
962 60 71 73 75 1 gd_14
963 71 73 75 80 1 gd_39
964 73 75 76 77 1 gd_34
965 73 75 80 82 1 gd_40
966 75 76 77 79 1 gd_34
967 75 80 82 83 1 gd_14
968 80 82 83 87 1 gd_39
969 83 82 86 85 1 gd_39
970 82 83 84 85 1 gd_34
971 82 83 87 89 1 gd_40
972 83 84 85 86 1 gd_34
973 84 85 86 82 1 gd_34
974 83 87 89 91 1 gd_14
975 87 89 91 96 1 gd_39
976 89 91 92 93 1 gd_34
977 89 91 96 98 1 gd_40
978 91 92 93 94 1 gd_40
979 91 96 98 100 1 gd_14
980 96 98 100 114 1 gd_39
981 98 100 101 102 1 gd_34
982 98 100 114 116 1 gd_40
983 100 101 102 103 1 gd_40
984 107 111 112 113 1 gd_11
985 100 114 116 118 1 gd_14
986 114 116 118 128 1 gd_39
987 116 118 119 120 1 gd_34
988 116 118 128 130 1 gd_40
989 118 119 120 121 1 gd_40
990 118 128 130 132 1 gd_14
991 128 130 132 137 1 gd_39
992 130 132 133 134 1 gd_34
993 130 132 137 139 1 gd_40
994 132 133 134 135 1 gd_34
995 133 134 135 136 1 gd_26
996 132 137 139 141 1 gd_14
997 137 139 141 158 1 gd_39
998 139 141 142 143 1 gd_34
999 139 141 158 160 1 gd_40
1000 141 142 143 146 1 gd_40
1001 141 158 160 162 1 gd_14
1002 158 160 162 166 1 gd_39
1003 160 162 163 164 1 gd_34
1004 160 162 166 168 1 gd_40
1005 162 166 168 170 1 gd_14
1006 166 168 170 172 1 gd_39
1007 168 170 172 174 1 gd_40
1009 [ dihedrals ]
1010 ; ai aj ak al funct c0 c1 c2 c3
1011 7 3 9 8 2 gi_2
1012 9 7 11 10 2 gi_1
1013 11 9 13 12 2 gi_1
1014 13 11 17 14 2 gi_2
1015 13 15 16 14 2 gi_2
1016 17 13 19 18 2 gi_1
1017 19 17 20 23 2 gi_1
1018 20 19 24 21 2 gi_2
1019 24 20 26 25 2 gi_1
1020 26 24 28 27 2 gi_1
1021 29 28 31 30 2 gi_1
1022 31 29 33 32 2 gi_1
1023 33 31 47 34 2 gi_2
1024 34 38 36 35 2 gi_1
1025 35 36 40 44 2 gi_1
1026 35 38 42 44 2 gi_1
1027 36 35 40 37 2 gi_1
1028 36 35 38 42 2 gi_1
1029 36 40 44 42 2 gi_1
1030 38 35 42 39 2 gi_1
1031 38 35 36 40 2 gi_1
1032 38 42 44 40 2 gi_1
1033 40 44 36 41 2 gi_1
1034 42 44 38 43 2 gi_1
1035 44 40 42 45 2 gi_1
1036 47 33 49 48 2 gi_1
1037 49 47 51 50 2 gi_1
1038 51 49 56 52 2 gi_2
1039 52 55 54 53 2 gi_1
1040 56 51 58 57 2 gi_1
1041 58 56 60 59 2 gi_1
1042 60 58 71 61 2 gi_2
1043 71 60 73 72 2 gi_1
1044 73 71 75 74 2 gi_1
1045 75 73 80 76 2 gi_2
1046 75 78 77 76 2 gi_2
1047 80 75 82 81 2 gi_1
1048 82 80 83 86 2 gi_1
1049 83 82 87 84 2 gi_2
1050 87 83 89 88 2 gi_1
1051 89 87 91 90 2 gi_1
1052 91 89 96 92 2 gi_2
1053 92 95 94 93 2 gi_1
1054 96 91 98 97 2 gi_1
1055 98 96 100 99 2 gi_1
1056 100 98 114 101 2 gi_2
1057 101 105 103 102 2 gi_1
1058 102 103 107 111 2 gi_1
1059 102 105 109 111 2 gi_1
1060 103 102 107 104 2 gi_1
1061 103 102 105 109 2 gi_1
1062 103 107 111 109 2 gi_1
1063 105 102 109 106 2 gi_1
1064 105 102 103 107 2 gi_1
1065 105 109 111 107 2 gi_1
1066 107 111 103 108 2 gi_1
1067 109 111 105 110 2 gi_1
1068 111 107 109 112 2 gi_1
1069 114 100 116 115 2 gi_1
1070 116 114 118 117 2 gi_1
1071 118 116 128 119 2 gi_2
1072 119 122 121 120 2 gi_1
1073 120 122 126 124 2 gi_1
1074 120 121 124 126 2 gi_1
1075 121 124 126 122 2 gi_1
1076 121 120 122 126 2 gi_1
1077 122 120 126 123 2 gi_1
1078 122 120 121 124 2 gi_1
1079 124 121 126 125 2 gi_1
1080 126 122 124 127 2 gi_1
1081 128 118 130 129 2 gi_1
1082 130 128 132 131 2 gi_1
1083 132 130 137 133 2 gi_2
1084 137 132 139 138 2 gi_1
1085 139 137 141 140 2 gi_1
1086 141 139 158 142 2 gi_2
1087 142 146 144 143 2 gi_1
1088 143 150 149 146 2 gi_1
1089 143 146 149 147 2 gi_1
1090 143 144 147 149 2 gi_1
1091 144 143 147 145 2 gi_1
1092 144 147 149 146 2 gi_1
1093 144 143 146 149 2 gi_1
1094 146 143 144 147 2 gi_1
1095 146 149 152 156 2 gi_1
1096 146 150 154 156 2 gi_1
1097 147 144 149 148 2 gi_1
1098 147 152 146 149 2 gi_1
1099 149 146 150 154 2 gi_1
1100 149 152 156 154 2 gi_1
1101 150 146 154 151 2 gi_1
1102 150 146 149 152 2 gi_1
1103 150 154 156 152 2 gi_1
1104 152 149 156 153 2 gi_1
1105 154 150 156 155 2 gi_1
1106 156 152 154 157 2 gi_1
1107 158 141 160 159 2 gi_1
1108 160 158 162 161 2 gi_1
1109 162 160 166 163 2 gi_2
1110 162 164 165 163 2 gi_2
1111 166 162 168 167 2 gi_1
1112 168 166 170 169 2 gi_1
1113 170 168 172 171 2 gi_2
1114 172 170 174 173 2 gi_1
1116 [ virtual_sites3 ]
1117 ; ai aj ak al funct c0 c1
1118 3 7 1 2 1
1119 4 7 1 2 1
1120 67 64 65 66 1
1121 68 64 65 66 1
1123 [ virtual_sites3 ]
1124 ; ai aj ak al funct c0 c1
1125 12 11 9 13 2
1126 27 26 24 28 2
1127 32 31 29 33 2
1128 37 36 35 40 2
1129 39 38 35 42 2
1130 41 40 36 44 2
1131 43 42 38 44 2
1132 50 49 47 51 2
1133 59 58 56 60 2
1134 74 73 71 75 2
1135 90 89 87 91 2
1136 99 98 96 100 2
1137 104 103 102 107 2
1138 106 105 102 109 2
1139 108 107 103 111 2
1140 110 109 105 111 2
1141 117 116 114 118 2
1142 123 122 120 126 2
1143 125 124 121 126 2
1144 127 126 122 124 2
1145 131 130 128 132 2
1146 140 139 137 141 2
1147 145 144 143 147 2
1148 148 147 144 149 2
1149 151 150 146 154 2
1150 153 152 149 156 2
1151 155 154 150 156 2
1152 157 156 152 154 2
1153 161 160 158 162 2
1154 169 168 166 170 2
1156 [ virtual_sites3 ]
1157 ; ai aj ak al funct c0 c1 c2
1158 5 7 1 2 -4
1159 6 7 1 2 4
1160 69 64 65 66 -4
1161 70 64 65 66 4
1163 ; Include Position restraint file
1164 #ifdef POSRES
1165 #include "posre.itp"
1166 #endif
1168 ; Include water topology
1169 #include "gromos53a6.ff/spc.itp"
1171 #ifdef POSRES_WATER
1172 ; Position restraint for each water oxygen
1173 [ position_restraints ]
1174 ; i funct fcx fcy fcz
1175 1 1 1000 1000 1000
1176 #endif
1178 ; Include topology for ions
1179 #include "gromos53a6.ff/ions.itp"
1181 [ system ]
1182 ; Name
1183 Protein (third fragment of regressiontests/complex/aminoacids.gro)
1185 [ molecules ]
1186 ; Compound #mols
1187 Protein 1
1188 ]]></String>
1189 </File>
1190 </OutputFiles>
1191 </ReferenceData>