[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos53a6_Pdb2gmxTest_ProducesMatchingTopology_7.xml
| blob | 387aa7cb05d6b070c0cce1c6cb12951be5d538a2 |
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">156</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 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 0.45 12.011
51 19 O 50 LYS O 5 -0.45 15.9994 ; qtot 2
52 ; residue 51 SER rtp SER q 0.0
53 20 N 51 SER N 6 -0.31 15.0147
54 21 H 51 SER H 6 0.31 0
55 22 CH1 51 SER CA 7 0 13.019
56 23 CH2 51 SER CB 8 0.266 14.027
57 24 OA 51 SER OG 8 -0.674 15.9994
58 25 H 51 SER HG 8 0.408 1.008
59 26 C 51 SER C 9 0.45 12.011
60 27 O 51 SER O 9 -0.45 15.9994 ; qtot 2
61 ; residue 52 GLY rtp GLY q 0.0
62 28 N 52 GLY N 10 -0.31 15.0147
63 29 H 52 GLY H 10 0.31 0
64 30 CH2 52 GLY CA 11 0 14.027
65 31 C 52 GLY C 12 0.45 12.011
66 32 O 52 GLY O 12 -0.45 15.9994 ; qtot 2
67 ; residue 53 TYR rtp TYR q 0.0
68 33 N 53 TYR N 13 -0.31 15.0147
69 34 H 53 TYR H 13 0.31 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 -0.14 13.019
74 39 HC 53 TYR HD1 15 0.14 0
75 40 C 53 TYR CD2 16 -0.14 13.019
76 41 HC 53 TYR HD2 16 0.14 0
77 42 C 53 TYR CE1 17 -0.14 13.019
78 43 HC 53 TYR HE1 17 0.14 0
79 44 C 53 TYR CE2 18 -0.14 13.019
80 45 HC 53 TYR HE2 18 0.14 0
81 46 C 53 TYR CZ 19 0.203 12.011
82 47 OA 53 TYR OH 19 -0.611 15.9994
83 48 H 53 TYR HH 19 0.408 1.008
84 49 C 53 TYR C 20 0.45 12.011
85 50 O 53 TYR O 20 -0.45 15.9994 ; qtot 2
86 ; residue 54 ASP rtp ASP q -1.0
87 51 N 54 ASP N 21 -0.31 15.0147
88 52 H 54 ASP H 21 0.31 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 0.45 12.011
95 59 O 54 ASP O 24 -0.45 15.9994 ; qtot 1
96 ; residue 55 ALA rtp ALA q 0.0
97 60 N 55 ALA N 25 -0.31 15.0147
98 61 H 55 ALA H 25 0.31 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 0.45 12.011
102 65 O 55 ALA O 27 -0.45 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 CH2r 56 PRO CB 29 0 14.027
107 69 CH2r 56 PRO CG 30 0 14.027
108 70 CH2r 56 PRO CD 30 0 14.027
109 71 C 56 PRO C 31 0.45 12.011
110 72 O 56 PRO O 31 -0.45 15.9994 ; qtot 1
111 ; residue 57 PHE rtp PHE q 0.0
112 73 N 57 PHE N 32 -0.31 15.0147
113 74 H 57 PHE H 32 0.31 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 -0.14 13.019
118 79 HC 57 PHE HD1 34 0.14 0
119 80 C 57 PHE CD2 35 -0.14 13.019
120 81 HC 57 PHE HD2 35 0.14 0
121 82 C 57 PHE CE1 36 -0.14 13.019
122 83 HC 57 PHE HE1 36 0.14 0
123 84 C 57 PHE CE2 37 -0.14 13.019
124 85 HC 57 PHE HE2 37 0.14 0
125 86 C 57 PHE CZ 38 -0.14 13.019
126 87 HC 57 PHE HZ 38 0.14 0
127 88 C 57 PHE C 39 0.45 12.011
128 89 O 57 PHE O 39 -0.45 15.9994 ; qtot 1
129 ; residue 58 THR rtp THR q 0.0
130 90 N 58 THR N 40 -0.31 15.0147
131 91 H 58 THR H 40 0.31 0
132 92 CH1 58 THR CA 41 0 13.019
133 93 CH1 58 THR CB 42 0.266 13.019
134 94 OA 58 THR OG1 42 -0.674 15.9994
135 95 H 58 THR HG1 42 0.408 1.008
136 96 CH3 58 THR CG2 43 0 15.035
137 97 C 58 THR C 44 0.45 12.011
138 98 O 58 THR O 44 -0.45 15.9994 ; qtot 1
139 ; residue 59 ILE rtp ILE q 0.0
140 99 N 59 ILE N 45 -0.31 15.0147
141 100 H 59 ILE H 45 0.31 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 0.45 12.011
148 107 O 59 ILE O 48 -0.45 15.9994 ; qtot 1
149 ; residue 60 HIS rtp HISB q 0.0
150 108 N 60 HIS N 49 -0.31 15.0147
151 109 H 60 HIS H 49 0.31 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 12.011
155 113 NR 60 HIS ND1 51 -0.54 14.0067
156 114 C 60 HIS CD2 51 0 13.019
157 115 HC 60 HIS HD2 51 0.14 0
158 116 C 60 HIS CE1 51 0 13.019
159 117 HC 60 HIS HE1 51 0.14 0
160 118 NR 60 HIS NE2 51 -0.05 15.0147
161 119 H 60 HIS HE2 51 0.31 0
162 120 C 60 HIS C 52 0.45 12.011
163 121 O 60 HIS O 52 -0.45 15.9994 ; qtot 1
164 ; residue 61 VAL rtp VAL q 0.0
165 122 N 61 VAL N 53 -0.31 15.0147
166 123 H 61 VAL H 53 0.31 0
167 124 CH1 61 VAL CA 54 0 13.019
168 125 CH1 61 VAL CB 54 0 13.019
169 126 CH3 61 VAL CG1 54 0 15.035
170 127 CH3 61 VAL CG2 54 0 15.035
171 128 C 61 VAL C 55 0.45 12.011
172 129 O 61 VAL O 55 -0.45 15.9994 ; qtot 1
173 ; residue 62 CYS rtp CYSH q 0.0
174 130 N 62 CYS N 56 -0.31 15.0147
175 131 H 62 CYS H 56 0.31 0
176 132 CH1 62 CYS CA 57 0 13.019
177 133 CH2 62 CYS CB 58 0.15 14.027
178 134 S 62 CYS SG 58 -0.37 32.06
179 135 H 62 CYS HG 58 0.22 1.008
180 136 C 62 CYS C 59 0.45 12.011
181 137 O 62 CYS O 59 -0.45 15.9994 ; qtot 1
182 ; residue 63 GLY rtp GLY q 0.0
183 138 N 63 GLY N 60 -0.31 15.0147
184 139 H 63 GLY H 60 0.31 0
185 140 CH2 63 GLY CA 61 0 14.027
186 141 C 63 GLY C 62 0.45 12.011
187 142 O 63 GLY O 62 -0.45 15.9994 ; qtot 1
188 ; residue 64 ALA rtp ALA q 0.0
189 143 N 64 ALA N 63 -0.31 15.0147
190 144 H 64 ALA H 63 0.31 0
191 145 CH1 64 ALA CA 64 0 13.019
192 146 CH3 64 ALA CB 64 0 15.035
193 147 C 64 ALA C 65 0.45 12.011
194 148 O 64 ALA O 65 -0.45 15.9994 ; qtot 1
195 ; residue 65 PRO rtp PRO q -1.0
196 149 N 65 PRO N 66 0 14.0067
197 150 CH1 65 PRO CA 67 0 13.019
198 151 CH2r 65 PRO CB 67 0 14.027
199 152 CH2r 65 PRO CG 68 0 14.027
200 153 CH2r 65 PRO CD 68 0 14.027
201 154 C 65 PRO C 69 0.27 12.011
202 155 OM 65 PRO O1 69 -0.635 15.9994
203 156 OM 65 PRO O2 69 -0.635 15.9994 ; qtot 0
205 [ bonds ]
206 ; ai aj funct c0 c1 c2 c3
207 3 4 2 gb_2
208 3 5 2 gb_2
209 3 6 2 gb_2
210 3 7 2 gb_21
211 7 8 2 gb_27
212 7 18 2 gb_27
213 8 9 2 gb_27
214 9 10 2 gb_27
215 10 11 2 gb_27
216 11 14 2 gb_21
217 14 15 2 gb_2
218 14 16 2 gb_2
219 14 17 2 gb_2
220 18 19 2 gb_5
221 18 20 2 gb_10
222 20 21 2 gb_2
223 20 22 2 gb_21
224 22 23 2 gb_27
225 22 26 2 gb_27
226 23 24 2 gb_18
227 24 25 2 gb_1
228 26 27 2 gb_5
229 26 28 2 gb_10
230 28 29 2 gb_2
231 28 30 2 gb_21
232 30 31 2 gb_27
233 31 32 2 gb_5
234 31 33 2 gb_10
235 33 34 2 gb_2
236 33 35 2 gb_21
237 35 36 2 gb_27
238 35 49 2 gb_27
239 36 37 2 gb_27
240 37 38 2 gb_16
241 37 40 2 gb_16
242 38 39 2 gb_3
243 38 42 2 gb_16
244 40 41 2 gb_3
245 40 44 2 gb_16
246 42 43 2 gb_3
247 42 46 2 gb_16
248 44 45 2 gb_3
249 44 46 2 gb_16
250 46 47 2 gb_13
251 47 48 2 gb_1
252 49 50 2 gb_5
253 49 51 2 gb_10
254 51 52 2 gb_2
255 51 53 2 gb_21
256 53 54 2 gb_27
257 53 58 2 gb_27
258 54 55 2 gb_27
259 55 56 2 gb_6
260 55 57 2 gb_6
261 58 59 2 gb_5
262 58 60 2 gb_10
263 60 61 2 gb_2
264 60 62 2 gb_21
265 62 63 2 gb_27
266 62 64 2 gb_27
267 64 65 2 gb_5
268 64 66 2 gb_10
269 66 67 2 gb_21
270 66 70 2 gb_21
271 67 68 2 gb_27
272 67 71 2 gb_27
273 68 69 2 gb_27
274 69 70 2 gb_27
275 71 72 2 gb_5
276 71 73 2 gb_10
277 73 74 2 gb_2
278 73 75 2 gb_21
279 75 76 2 gb_27
280 75 88 2 gb_27
281 76 77 2 gb_27
282 77 78 2 gb_16
283 77 80 2 gb_16
284 78 79 2 gb_3
285 78 82 2 gb_16
286 80 81 2 gb_3
287 80 84 2 gb_16
288 82 83 2 gb_3
289 82 86 2 gb_16
290 84 85 2 gb_3
291 84 86 2 gb_16
292 86 87 2 gb_3
293 88 89 2 gb_5
294 88 90 2 gb_10
295 90 91 2 gb_2
296 90 92 2 gb_21
297 92 93 2 gb_27
298 92 97 2 gb_27
299 93 94 2 gb_18
300 93 96 2 gb_27
301 94 95 2 gb_1
302 97 98 2 gb_5
303 97 99 2 gb_10
304 99 100 2 gb_2
305 99 101 2 gb_21
306 101 102 2 gb_27
307 101 106 2 gb_27
308 102 103 2 gb_27
309 102 104 2 gb_27
310 103 105 2 gb_27
311 106 107 2 gb_5
312 106 108 2 gb_10
313 108 109 2 gb_2
314 108 110 2 gb_21
315 110 111 2 gb_27
316 110 120 2 gb_27
317 111 112 2 gb_27
318 112 113 2 gb_10
319 112 114 2 gb_10
320 113 116 2 gb_10
321 114 115 2 gb_3
322 114 118 2 gb_10
323 116 117 2 gb_3
324 116 118 2 gb_10
325 118 119 2 gb_2
326 120 121 2 gb_5
327 120 122 2 gb_10
328 122 123 2 gb_2
329 122 124 2 gb_21
330 124 125 2 gb_27
331 124 128 2 gb_27
332 125 126 2 gb_27
333 125 127 2 gb_27
334 128 129 2 gb_5
335 128 130 2 gb_10
336 130 131 2 gb_2
337 130 132 2 gb_21
338 132 133 2 gb_27
339 132 136 2 gb_27
340 133 134 2 gb_32
341 134 135 2 gb_8
342 136 137 2 gb_5
343 136 138 2 gb_10
344 138 139 2 gb_2
345 138 140 2 gb_21
346 140 141 2 gb_27
347 141 142 2 gb_5
348 141 143 2 gb_10
349 143 144 2 gb_2
350 143 145 2 gb_21
351 145 146 2 gb_27
352 145 147 2 gb_27
353 147 148 2 gb_5
354 147 149 2 gb_10
355 149 150 2 gb_21
356 149 153 2 gb_21
357 150 151 2 gb_27
358 150 154 2 gb_27
359 151 152 2 gb_27
360 152 153 2 gb_27
361 154 155 2 gb_6
362 154 156 2 gb_6
364 [ constraints ]
365 ; ai aj funct c0 c1
366 1 7 2
367 2 7 2
368 1 2 2
369 11 12 2
370 11 13 2
371 12 13 2
372 23 25 2
373 46 48 2
374 93 95 2
375 133 135 2
377 [ pairs ]
378 ; ai aj funct c0 c1 c2 c3
379 3 9 1
380 3 19 1
381 3 20 1
382 4 8 1
383 4 18 1
384 5 8 1
385 5 18 1
386 6 8 1
387 6 18 1
388 7 10 1
389 7 21 1
390 7 22 1
391 8 11 1
392 8 19 1
393 8 20 1
394 9 14 1
395 9 18 1
396 10 15 1
397 10 16 1
398 10 17 1
399 18 23 1
400 18 26 1
401 19 21 1
402 19 22 1
403 20 24 1
404 20 27 1
405 20 28 1
406 21 23 1
407 21 26 1
408 22 25 1
409 22 29 1
410 22 30 1
411 23 27 1
412 23 28 1
413 24 26 1
414 26 31 1
415 27 29 1
416 27 30 1
417 28 32 1
418 28 33 1
419 29 31 1
420 30 34 1
421 30 35 1
422 31 36 1
423 31 49 1
424 32 34 1
425 32 35 1
426 33 37 1
427 33 50 1
428 33 51 1
429 34 36 1
430 34 49 1
431 35 38 1
432 35 40 1
433 35 52 1
434 35 53 1
435 36 50 1
436 36 51 1
437 37 49 1
438 42 48 1
439 44 48 1
440 49 54 1
441 49 58 1
442 50 52 1
443 50 53 1
444 51 55 1
445 51 59 1
446 51 60 1
447 52 54 1
448 52 58 1
449 53 56 1
450 53 57 1
451 53 61 1
452 53 62 1
453 54 59 1
454 54 60 1
455 55 58 1
456 58 63 1
457 58 64 1
458 59 61 1
459 59 62 1
460 60 65 1
461 60 66 1
462 61 63 1
463 61 64 1
464 62 67 1
465 62 70 1
466 63 65 1
467 63 66 1
468 64 68 1
469 64 69 1
470 64 71 1
471 65 67 1
472 65 70 1
473 66 72 1
474 66 73 1
475 67 74 1
476 67 75 1
477 68 72 1
478 68 73 1
479 69 71 1
480 70 71 1
481 71 76 1
482 71 88 1
483 72 74 1
484 72 75 1
485 73 77 1
486 73 89 1
487 73 90 1
488 74 76 1
489 74 88 1
490 75 78 1
491 75 80 1
492 75 91 1
493 75 92 1
494 76 89 1
495 76 90 1
496 77 88 1
497 88 93 1
498 88 97 1
499 89 91 1
500 89 92 1
501 90 94 1
502 90 96 1
503 90 98 1
504 90 99 1
505 91 93 1
506 91 97 1
507 92 95 1
508 92 100 1
509 92 101 1
510 93 98 1
511 93 99 1
512 94 97 1
513 95 96 1
514 96 97 1
515 97 102 1
516 97 106 1
517 98 100 1
518 98 101 1
519 99 103 1
520 99 104 1
521 99 107 1
522 99 108 1
523 100 102 1
524 100 106 1
525 101 105 1
526 101 109 1
527 101 110 1
528 102 107 1
529 102 108 1
530 103 106 1
531 104 105 1
532 104 106 1
533 106 111 1
534 106 120 1
535 107 109 1
536 107 110 1
537 108 112 1
538 108 121 1
539 108 122 1
540 109 111 1
541 109 120 1
542 110 113 1
543 110 114 1
544 110 123 1
545 110 124 1
546 111 121 1
547 111 122 1
548 112 120 1
549 120 125 1
550 120 128 1
551 121 123 1
552 121 124 1
553 122 126 1
554 122 127 1
555 122 129 1
556 122 130 1
557 123 125 1
558 123 128 1
559 124 131 1
560 124 132 1
561 125 129 1
562 125 130 1
563 126 128 1
564 127 128 1
565 128 133 1
566 128 136 1
567 129 131 1
568 129 132 1
569 130 134 1
570 130 137 1
571 130 138 1
572 131 133 1
573 131 136 1
574 132 135 1
575 132 139 1
576 132 140 1
577 133 137 1
578 133 138 1
579 134 136 1
580 136 141 1
581 137 139 1
582 137 140 1
583 138 142 1
584 138 143 1
585 139 141 1
586 140 144 1
587 140 145 1
588 141 146 1
589 141 147 1
590 142 144 1
591 142 145 1
592 143 148 1
593 143 149 1
594 144 146 1
595 144 147 1
596 145 150 1
597 145 153 1
598 146 148 1
599 146 149 1
600 147 151 1
601 147 152 1
602 147 154 1
603 148 150 1
604 148 153 1
605 149 155 1
606 149 156 1
607 151 155 1
608 151 156 1
609 152 154 1
610 153 154 1
612 [ angles ]
613 ; ai aj ak funct c0 c1 c2 c3
614 4 3 5 2 ga_10
615 4 3 6 2 ga_10
616 4 3 7 2 ga_11
617 5 3 6 2 ga_10
618 5 3 7 2 ga_11
619 6 3 7 2 ga_11
620 3 7 8 2 ga_13
621 3 7 18 2 ga_13
622 8 7 18 2 ga_13
623 7 8 9 2 ga_15
624 8 9 10 2 ga_15
625 9 10 11 2 ga_15
626 10 11 14 2 ga_15
627 11 14 15 2 ga_11
628 11 14 16 2 ga_11
629 11 14 17 2 ga_11
630 15 14 16 2 ga_10
631 15 14 17 2 ga_10
632 16 14 17 2 ga_10
633 7 18 19 2 ga_30
634 7 18 20 2 ga_19
635 19 18 20 2 ga_33
636 18 20 21 2 ga_32
637 18 20 22 2 ga_31
638 21 20 22 2 ga_18
639 20 22 23 2 ga_13
640 20 22 26 2 ga_13
641 23 22 26 2 ga_13
642 22 23 24 2 ga_13
643 23 24 25 2 ga_12
644 22 26 27 2 ga_30
645 22 26 28 2 ga_19
646 27 26 28 2 ga_33
647 26 28 29 2 ga_32
648 26 28 30 2 ga_31
649 29 28 30 2 ga_18
650 28 30 31 2 ga_13
651 30 31 32 2 ga_30
652 30 31 33 2 ga_19
653 32 31 33 2 ga_33
654 31 33 34 2 ga_32
655 31 33 35 2 ga_31
656 34 33 35 2 ga_18
657 33 35 36 2 ga_13
658 33 35 49 2 ga_13
659 36 35 49 2 ga_13
660 35 36 37 2 ga_15
661 36 37 38 2 ga_27
662 36 37 40 2 ga_27
663 38 37 40 2 ga_27
664 37 38 39 2 ga_25
665 37 38 42 2 ga_27
666 39 38 42 2 ga_25
667 37 40 41 2 ga_25
668 37 40 44 2 ga_27
669 41 40 44 2 ga_25
670 38 42 43 2 ga_25
671 38 42 46 2 ga_27
672 43 42 46 2 ga_25
673 40 44 45 2 ga_25
674 40 44 46 2 ga_27
675 45 44 46 2 ga_25
676 42 46 44 2 ga_27
677 42 46 47 2 ga_27
678 44 46 47 2 ga_27
679 46 47 48 2 ga_12
680 35 49 50 2 ga_30
681 35 49 51 2 ga_19
682 50 49 51 2 ga_33
683 49 51 52 2 ga_32
684 49 51 53 2 ga_31
685 52 51 53 2 ga_18
686 51 53 54 2 ga_13
687 51 53 58 2 ga_13
688 54 53 58 2 ga_13
689 53 54 55 2 ga_15
690 54 55 56 2 ga_22
691 54 55 57 2 ga_22
692 56 55 57 2 ga_38
693 53 58 59 2 ga_30
694 53 58 60 2 ga_19
695 59 58 60 2 ga_33
696 58 60 61 2 ga_32
697 58 60 62 2 ga_31
698 61 60 62 2 ga_18
699 60 62 63 2 ga_13
700 60 62 64 2 ga_13
701 63 62 64 2 ga_13
702 62 64 65 2 ga_30
703 62 64 66 2 ga_19
704 65 64 66 2 ga_33
705 64 66 67 2 ga_31
706 64 66 70 2 ga_31
707 67 66 70 2 ga_21
708 66 67 68 2 ga_13
709 66 67 71 2 ga_13
710 68 67 71 2 ga_13
711 67 68 69 2 ga_13
712 68 69 70 2 ga_13
713 66 70 69 2 ga_13
714 67 71 72 2 ga_30
715 67 71 73 2 ga_19
716 72 71 73 2 ga_33
717 71 73 74 2 ga_32
718 71 73 75 2 ga_31
719 74 73 75 2 ga_18
720 73 75 76 2 ga_13
721 73 75 88 2 ga_13
722 76 75 88 2 ga_13
723 75 76 77 2 ga_15
724 76 77 78 2 ga_27
725 76 77 80 2 ga_27
726 78 77 80 2 ga_27
727 77 78 79 2 ga_25
728 77 78 82 2 ga_27
729 79 78 82 2 ga_25
730 77 80 81 2 ga_25
731 77 80 84 2 ga_27
732 81 80 84 2 ga_25
733 78 82 83 2 ga_25
734 78 82 86 2 ga_27
735 83 82 86 2 ga_25
736 80 84 85 2 ga_25
737 80 84 86 2 ga_27
738 85 84 86 2 ga_25
739 82 86 84 2 ga_27
740 82 86 87 2 ga_25
741 84 86 87 2 ga_25
742 75 88 89 2 ga_30
743 75 88 90 2 ga_19
744 89 88 90 2 ga_33
745 88 90 91 2 ga_32
746 88 90 92 2 ga_31
747 91 90 92 2 ga_18
748 90 92 93 2 ga_13
749 90 92 97 2 ga_13
750 93 92 97 2 ga_13
751 92 93 94 2 ga_13
752 92 93 96 2 ga_15
753 94 93 96 2 ga_15
754 93 94 95 2 ga_12
755 92 97 98 2 ga_30
756 92 97 99 2 ga_19
757 98 97 99 2 ga_33
758 97 99 100 2 ga_32
759 97 99 101 2 ga_31
760 100 99 101 2 ga_18
761 99 101 102 2 ga_13
762 99 101 106 2 ga_13
763 102 101 106 2 ga_13
764 101 102 103 2 ga_15
765 101 102 104 2 ga_15
766 103 102 104 2 ga_15
767 102 103 105 2 ga_15
768 101 106 107 2 ga_30
769 101 106 108 2 ga_19
770 107 106 108 2 ga_33
771 106 108 109 2 ga_32
772 106 108 110 2 ga_31
773 109 108 110 2 ga_18
774 108 110 111 2 ga_13
775 108 110 120 2 ga_13
776 111 110 120 2 ga_13
777 110 111 112 2 ga_15
778 111 112 113 2 ga_37
779 111 112 114 2 ga_37
780 113 112 114 2 ga_7
781 112 113 116 2 ga_7
782 112 114 115 2 ga_36
783 112 114 118 2 ga_7
784 115 114 118 2 ga_36
785 113 116 117 2 ga_36
786 113 116 118 2 ga_7
787 117 116 118 2 ga_36
788 114 118 116 2 ga_7
789 114 118 119 2 ga_36
790 116 118 119 2 ga_36
791 110 120 121 2 ga_30
792 110 120 122 2 ga_19
793 121 120 122 2 ga_33
794 120 122 123 2 ga_32
795 120 122 124 2 ga_31
796 123 122 124 2 ga_18
797 122 124 125 2 ga_13
798 122 124 128 2 ga_13
799 125 124 128 2 ga_13
800 124 125 126 2 ga_15
801 124 125 127 2 ga_15
802 126 125 127 2 ga_15
803 124 128 129 2 ga_30
804 124 128 130 2 ga_19
805 129 128 130 2 ga_33
806 128 130 131 2 ga_32
807 128 130 132 2 ga_31
808 131 130 132 2 ga_18
809 130 132 133 2 ga_13
810 130 132 136 2 ga_13
811 133 132 136 2 ga_13
812 132 133 134 2 ga_16
813 133 134 135 2 ga_3
814 132 136 137 2 ga_30
815 132 136 138 2 ga_19
816 137 136 138 2 ga_33
817 136 138 139 2 ga_32
818 136 138 140 2 ga_31
819 139 138 140 2 ga_18
820 138 140 141 2 ga_13
821 140 141 142 2 ga_30
822 140 141 143 2 ga_19
823 142 141 143 2 ga_33
824 141 143 144 2 ga_32
825 141 143 145 2 ga_31
826 144 143 145 2 ga_18
827 143 145 146 2 ga_13
828 143 145 147 2 ga_13
829 146 145 147 2 ga_13
830 145 147 148 2 ga_30
831 145 147 149 2 ga_19
832 148 147 149 2 ga_33
833 147 149 150 2 ga_31
834 147 149 153 2 ga_31
835 150 149 153 2 ga_21
836 149 150 151 2 ga_13
837 149 150 154 2 ga_13
838 151 150 154 2 ga_13
839 150 151 152 2 ga_13
840 151 152 153 2 ga_13
841 149 153 152 2 ga_13
842 150 154 155 2 ga_22
843 150 154 156 2 ga_22
844 155 154 156 2 ga_38
846 [ dihedrals ]
847 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
848 4 3 7 18 1 gd_39
849 3 7 8 9 1 gd_34
850 3 7 18 20 1 gd_40
851 7 8 9 10 1 gd_34
852 8 9 10 11 1 gd_34
853 9 10 11 14 1 gd_34
854 10 11 14 15 1 gd_29
855 7 18 20 22 1 gd_14
856 18 20 22 26 1 gd_39
857 20 22 23 24 1 gd_34
858 20 22 26 28 1 gd_40
859 22 23 24 25 1 gd_23
860 22 26 28 30 1 gd_14
861 26 28 30 31 1 gd_39
862 28 30 31 33 1 gd_40
863 30 31 33 35 1 gd_14
864 31 33 35 49 1 gd_39
865 33 35 36 37 1 gd_34
866 33 35 49 51 1 gd_40
867 35 36 37 38 1 gd_40
868 42 46 47 48 1 gd_11
869 35 49 51 53 1 gd_14
870 49 51 53 58 1 gd_39
871 51 53 54 55 1 gd_34
872 51 53 58 60 1 gd_40
873 53 54 55 56 1 gd_40
874 53 58 60 62 1 gd_14
875 58 60 62 64 1 gd_39
876 60 62 64 66 1 gd_40
877 62 64 66 67 1 gd_14
878 64 66 67 71 1 gd_39
879 67 66 70 69 1 gd_39
880 66 67 68 69 1 gd_34
881 66 67 71 73 1 gd_40
882 67 68 69 70 1 gd_34
883 68 69 70 66 1 gd_34
884 67 71 73 75 1 gd_14
885 71 73 75 88 1 gd_39
886 73 75 76 77 1 gd_34
887 73 75 88 90 1 gd_40
888 75 76 77 78 1 gd_40
889 75 88 90 92 1 gd_14
890 88 90 92 97 1 gd_39
891 90 92 93 94 1 gd_34
892 90 92 97 99 1 gd_40
893 92 93 94 95 1 gd_23
894 92 97 99 101 1 gd_14
895 97 99 101 106 1 gd_39
896 99 101 102 103 1 gd_34
897 99 101 106 108 1 gd_40
898 101 102 103 105 1 gd_34
899 101 106 108 110 1 gd_14
900 106 108 110 120 1 gd_39
901 108 110 111 112 1 gd_34
902 108 110 120 122 1 gd_40
903 110 111 112 113 1 gd_40
904 110 120 122 124 1 gd_14
905 120 122 124 128 1 gd_39
906 122 124 125 126 1 gd_34
907 122 124 128 130 1 gd_40
908 124 128 130 132 1 gd_14
909 128 130 132 136 1 gd_39
910 130 132 133 134 1 gd_34
911 130 132 136 138 1 gd_40
912 132 133 134 135 1 gd_26
913 132 136 138 140 1 gd_14
914 136 138 140 141 1 gd_39
915 138 140 141 143 1 gd_40
916 140 141 143 145 1 gd_14
917 141 143 145 147 1 gd_39
918 143 145 147 149 1 gd_40
919 145 147 149 150 1 gd_14
920 147 149 150 154 1 gd_39
921 150 149 153 152 1 gd_39
922 149 150 151 152 1 gd_34
923 149 150 154 156 1 gd_40
924 150 151 152 153 1 gd_34
925 151 152 153 149 1 gd_34
927 [ dihedrals ]
928 ; ai aj ak al funct c0 c1 c2 c3
929 7 3 18 8 2 gi_2
930 18 7 20 19 2 gi_1
931 20 18 22 21 2 gi_1
932 22 20 26 23 2 gi_2
933 26 22 28 27 2 gi_1
934 28 26 30 29 2 gi_1
935 31 30 33 32 2 gi_1
936 33 31 35 34 2 gi_1
937 35 33 49 36 2 gi_2
938 36 40 38 37 2 gi_1
939 37 38 42 46 2 gi_1
940 37 40 44 46 2 gi_1
941 38 37 42 39 2 gi_1
942 38 37 40 44 2 gi_1
943 38 42 46 44 2 gi_1
944 40 37 44 41 2 gi_1
945 40 37 38 42 2 gi_1
946 40 44 46 42 2 gi_1
947 42 46 38 43 2 gi_1
948 44 46 40 45 2 gi_1
949 46 42 44 47 2 gi_1
950 49 35 51 50 2 gi_1
951 51 49 53 52 2 gi_1
952 53 51 58 54 2 gi_2
953 54 57 56 55 2 gi_1
954 58 53 60 59 2 gi_1
955 60 58 62 61 2 gi_1
956 62 60 64 63 2 gi_2
957 64 62 66 65 2 gi_1
958 66 64 67 70 2 gi_1
959 67 66 71 68 2 gi_2
960 71 67 73 72 2 gi_1
961 73 71 75 74 2 gi_1
962 75 73 88 76 2 gi_2
963 76 80 78 77 2 gi_1
964 77 78 82 86 2 gi_1
965 77 80 84 86 2 gi_1
966 78 77 82 79 2 gi_1
967 78 77 80 84 2 gi_1
968 78 82 86 84 2 gi_1
969 80 77 84 81 2 gi_1
970 80 77 78 82 2 gi_1
971 80 84 86 82 2 gi_1
972 82 86 78 83 2 gi_1
973 84 86 80 85 2 gi_1
974 86 82 84 87 2 gi_1
975 88 75 90 89 2 gi_1
976 90 88 92 91 2 gi_1
977 92 90 97 93 2 gi_2
978 92 96 94 93 2 gi_2
979 97 92 99 98 2 gi_1
980 99 97 101 100 2 gi_1
981 101 99 106 102 2 gi_2
982 101 104 103 102 2 gi_2
983 106 101 108 107 2 gi_1
984 108 106 110 109 2 gi_1
985 110 108 120 111 2 gi_2
986 111 114 113 112 2 gi_1
987 112 114 118 116 2 gi_1
988 112 113 116 118 2 gi_1
989 113 116 118 114 2 gi_1
990 113 112 114 118 2 gi_1
991 114 112 118 115 2 gi_1
992 114 112 113 116 2 gi_1
993 116 113 118 117 2 gi_1
994 118 114 116 119 2 gi_1
995 120 110 122 121 2 gi_1
996 122 120 124 123 2 gi_1
997 124 122 128 125 2 gi_2
998 124 126 127 125 2 gi_2
999 128 124 130 129 2 gi_1
1000 130 128 132 131 2 gi_1
1001 132 130 136 133 2 gi_2
1002 136 132 138 137 2 gi_1
1003 138 136 140 139 2 gi_1
1004 141 140 143 142 2 gi_1
1005 143 141 145 144 2 gi_1
1006 145 143 147 146 2 gi_2
1007 147 145 149 148 2 gi_1
1008 149 147 150 153 2 gi_1
1009 150 149 154 151 2 gi_2
1010 154 150 156 155 2 gi_1
1012 [ virtual_sites3 ]
1013 ; ai aj ak al funct c0 c1
1014 3 7 1 2 1
1015 4 7 1 2 1
1016 14 11 12 13 1
1017 15 11 12 13 1
1019 [ virtual_sites3 ]
1020 ; ai aj ak al funct c0 c1
1021 21 20 18 22 2
1022 29 28 26 30 2
1023 34 33 31 35 2
1024 39 38 37 42 2
1025 41 40 37 44 2
1026 43 42 38 46 2
1027 45 44 40 46 2
1028 52 51 49 53 2
1029 61 60 58 62 2
1030 74 73 71 75 2
1031 79 78 77 82 2
1032 81 80 77 84 2
1033 83 82 78 86 2
1034 85 84 80 86 2
1035 87 86 82 84 2
1036 91 90 88 92 2
1037 100 99 97 101 2
1038 109 108 106 110 2
1039 115 114 112 118 2
1040 117 116 113 118 2
1041 119 118 114 116 2
1042 123 122 120 124 2
1043 131 130 128 132 2
1044 139 138 136 140 2
1045 144 143 141 145 2
1047 [ virtual_sites3 ]
1048 ; ai aj ak al funct c0 c1 c2
1049 5 7 1 2 -4
1050 6 7 1 2 4
1051 16 11 12 13 -4
1052 17 11 12 13 4
1054 ; Include Position restraint file
1055 #ifdef POSRES
1056 #include "posre.itp"
1057 #endif
1059 ; Include water topology
1060 #include "gromos53a6.ff/spc.itp"
1062 #ifdef POSRES_WATER
1063 ; Position restraint for each water oxygen
1064 [ position_restraints ]
1065 ; i funct fcx fcy fcz
1066 1 1 1000 1000 1000
1067 #endif
1069 ; Include topology for ions
1070 #include "gromos53a6.ff/ions.itp"
1072 [ system ]
1073 ; Name
1074 Protein (fourth fragment of regressiontests/complex/aminoacids.gro)
1076 [ molecules ]
1077 ; Compound #mols
1078 Protein 1
1079 ]]></String>
1080 </File>
1081 </OutputFiles>
1082 </ReferenceData>