[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos53a6_Pdb2gmxTest_ProducesMatchingTopology_0.xml
| blob | d31acf1c5f06792a6c24d8e6c8f61e751e1411fc |
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">167</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 NL 2 ALA N 1 0.129 14.0067
34 2 H 2 ALA H1 1 0.248 1.008
35 3 H 2 ALA H2 1 0.248 1.008
36 4 H 2 ALA H3 1 0.248 1.008
37 5 CH1 2 ALA CA 2 0.127 13.019
38 6 CH3 2 ALA CB 2 0 15.035
39 7 C 2 ALA C 3 0.45 12.011
40 8 O 2 ALA O 3 -0.45 15.9994 ; qtot 1
41 ; residue 3 CYS rtp CYSH q 0.0
42 9 N 3 CYS N 4 -0.31 14.0067
43 10 H 3 CYS H 4 0.31 1.008
44 11 CH1 3 CYS CA 5 0 13.019
45 12 CH2 3 CYS CB 6 0.15 14.027
46 13 S 3 CYS SG 6 -0.37 32.06
47 14 H 3 CYS HG 6 0.22 1.008
48 15 C 3 CYS C 7 0.45 12.011
49 16 O 3 CYS O 7 -0.45 15.9994 ; qtot 1
50 ; residue 4 ASP rtp ASP q -1.0
51 17 N 4 ASP N 8 -0.31 14.0067
52 18 H 4 ASP H 8 0.31 1.008
53 19 CH1 4 ASP CA 9 0 13.019
54 20 CH2 4 ASP CB 9 0 14.027
55 21 C 4 ASP CG 10 0.27 12.011
56 22 OM 4 ASP OD1 10 -0.635 15.9994
57 23 OM 4 ASP OD2 10 -0.635 15.9994
58 24 C 4 ASP C 11 0.45 12.011
59 25 O 4 ASP O 11 -0.45 15.9994 ; qtot 0
60 ; residue 5 GLU rtp GLU q -1.0
61 26 N 5 GLU N 12 -0.31 14.0067
62 27 H 5 GLU H 12 0.31 1.008
63 28 CH1 5 GLU CA 13 0 13.019
64 29 CH2 5 GLU CB 13 0 14.027
65 30 CH2 5 GLU CG 13 0 14.027
66 31 C 5 GLU CD 14 0.27 12.011
67 32 OM 5 GLU OE1 14 -0.635 15.9994
68 33 OM 5 GLU OE2 14 -0.635 15.9994
69 34 C 5 GLU C 15 0.45 12.011
70 35 O 5 GLU O 15 -0.45 15.9994 ; qtot -1
71 ; residue 6 PHE rtp PHE q 0.0
72 36 N 6 PHE N 16 -0.31 14.0067
73 37 H 6 PHE H 16 0.31 1.008
74 38 CH1 6 PHE CA 17 0 13.019
75 39 CH2 6 PHE CB 17 0 14.027
76 40 C 6 PHE CG 17 0 12.011
77 41 C 6 PHE CD1 18 -0.14 12.011
78 42 HC 6 PHE HD1 18 0.14 1.008
79 43 C 6 PHE CD2 19 -0.14 12.011
80 44 HC 6 PHE HD2 19 0.14 1.008
81 45 C 6 PHE CE1 20 -0.14 12.011
82 46 HC 6 PHE HE1 20 0.14 1.008
83 47 C 6 PHE CE2 21 -0.14 12.011
84 48 HC 6 PHE HE2 21 0.14 1.008
85 49 C 6 PHE CZ 22 -0.14 12.011
86 50 HC 6 PHE HZ 22 0.14 1.008
87 51 C 6 PHE C 23 0.45 12.011
88 52 O 6 PHE O 23 -0.45 15.9994 ; qtot -1
89 ; residue 7 GLY rtp GLY q 0.0
90 53 N 7 GLY N 24 -0.31 14.0067
91 54 H 7 GLY H 24 0.31 1.008
92 55 CH2 7 GLY CA 25 0 14.027
93 56 C 7 GLY C 26 0.45 12.011
94 57 O 7 GLY O 26 -0.45 15.9994 ; qtot -1
95 ; residue 8 HIS rtp HISB q 0.0
96 58 N 8 HIS N 27 -0.31 14.0067
97 59 H 8 HIS H 27 0.31 1.008
98 60 CH1 8 HIS CA 28 0 13.019
99 61 CH2 8 HIS CB 28 0 14.027
100 62 C 8 HIS CG 29 0 12.011
101 63 NR 8 HIS ND1 29 -0.54 14.0067
102 64 C 8 HIS CD2 29 0 12.011
103 65 HC 8 HIS HD2 29 0.14 1.008
104 66 C 8 HIS CE1 29 0 12.011
105 67 HC 8 HIS HE1 29 0.14 1.008
106 68 NR 8 HIS NE2 29 -0.05 14.0067
107 69 H 8 HIS HE2 29 0.31 1.008
108 70 C 8 HIS C 30 0.45 12.011
109 71 O 8 HIS O 30 -0.45 15.9994 ; qtot -1
110 ; residue 9 ILE rtp ILE q 0.0
111 72 N 9 ILE N 31 -0.31 14.0067
112 73 H 9 ILE H 31 0.31 1.008
113 74 CH1 9 ILE CA 32 0 13.019
114 75 CH1 9 ILE CB 33 0 13.019
115 76 CH2 9 ILE CG1 33 0 14.027
116 77 CH3 9 ILE CG2 33 0 15.035
117 78 CH3 9 ILE CD 33 0 15.035
118 79 C 9 ILE C 34 0.45 12.011
119 80 O 9 ILE O 34 -0.45 15.9994 ; qtot -1
120 ; residue 10 LYS rtp LYSH q +1.0
121 81 N 10 LYS N 35 -0.31 14.0067
122 82 H 10 LYS H 35 0.31 1.008
123 83 CH1 10 LYS CA 36 0 13.019
124 84 CH2 10 LYS CB 36 0 14.027
125 85 CH2 10 LYS CG 37 0 14.027
126 86 CH2 10 LYS CD 37 0 14.027
127 87 CH2 10 LYS CE 38 0.127 14.027
128 88 NL 10 LYS NZ 38 0.129 14.0067
129 89 H 10 LYS HZ1 38 0.248 1.008
130 90 H 10 LYS HZ2 38 0.248 1.008
131 91 H 10 LYS HZ3 38 0.248 1.008
132 92 C 10 LYS C 39 0.45 12.011
133 93 O 10 LYS O 39 -0.45 15.9994 ; qtot 0
134 ; residue 11 LEU rtp LEU q 0.0
135 94 N 11 LEU N 40 -0.31 14.0067
136 95 H 11 LEU H 40 0.31 1.008
137 96 CH1 11 LEU CA 41 0 13.019
138 97 CH2 11 LEU CB 41 0 14.027
139 98 CH1 11 LEU CG 42 0 13.019
140 99 CH3 11 LEU CD1 42 0 15.035
141 100 CH3 11 LEU CD2 42 0 15.035
142 101 C 11 LEU C 43 0.45 12.011
143 102 O 11 LEU O 43 -0.45 15.9994 ; qtot 0
144 ; residue 12 MET rtp MET q 0.0
145 103 N 12 MET N 44 -0.31 14.0067
146 104 H 12 MET H 44 0.31 1.008
147 105 CH1 12 MET CA 45 0 13.019
148 106 CH2 12 MET CB 45 0 14.027
149 107 CH2 12 MET CG 46 0.241 14.027
150 108 S 12 MET SD 46 -0.482 32.06
151 109 CH3 12 MET CE 46 0.241 15.035
152 110 C 12 MET C 47 0.45 12.011
153 111 O 12 MET O 47 -0.45 15.9994 ; qtot 0
154 ; residue 13 ASN rtp ASN q 0.0
155 112 N 13 ASN N 48 -0.31 14.0067
156 113 H 13 ASN H 48 0.31 1.008
157 114 CH1 13 ASN CA 49 0 13.019
158 115 CH2 13 ASN CB 49 0 14.027
159 116 C 13 ASN CG 50 0.29 12.011
160 117 O 13 ASN OD1 50 -0.45 15.9994
161 118 NT 13 ASN ND2 50 -0.72 14.0067
162 119 H 13 ASN HD21 50 0.44 1.008
163 120 H 13 ASN HD22 50 0.44 1.008
164 121 C 13 ASN C 51 0.45 12.011
165 122 O 13 ASN O 51 -0.45 15.9994 ; qtot 0
166 ; residue 14 PRO rtp PRO q 0.0
167 123 N 14 PRO N 52 0 14.0067
168 124 CH1 14 PRO CA 53 0 13.019
169 125 CH2r 14 PRO CB 53 0 14.027
170 126 CH2r 14 PRO CG 54 0 14.027
171 127 CH2r 14 PRO CD 54 0 14.027
172 128 C 14 PRO C 55 0.45 12.011
173 129 O 14 PRO O 55 -0.45 15.9994 ; qtot 0
174 ; residue 15 GLN rtp GLN q 0.0
175 130 N 15 GLN N 56 -0.31 14.0067
176 131 H 15 GLN H 56 0.31 1.008
177 132 CH1 15 GLN CA 57 0 13.019
178 133 CH2 15 GLN CB 57 0 14.027
179 134 CH2 15 GLN CG 57 0 14.027
180 135 C 15 GLN CD 58 0.29 12.011
181 136 O 15 GLN OE1 58 -0.45 15.9994
182 137 NT 15 GLN NE2 58 -0.72 14.0067
183 138 H 15 GLN HE21 58 0.44 1.008
184 139 H 15 GLN HE22 58 0.44 1.008
185 140 C 15 GLN C 59 0.45 12.011
186 141 O 15 GLN O 59 -0.45 15.9994 ; qtot 0
187 ; residue 16 ARG rtp ARG q +1.0
188 142 N 16 ARG N 60 -0.31 14.0067
189 143 H 16 ARG H 60 0.31 1.008
190 144 CH1 16 ARG CA 61 0 13.019
191 145 CH2 16 ARG CB 61 0 14.027
192 146 CH2 16 ARG CG 61 0 14.027
193 147 CH2 16 ARG CD 62 0.09 14.027
194 148 NE 16 ARG NE 62 -0.11 14.0067
195 149 H 16 ARG HE 62 0.24 1.008
196 150 C 16 ARG CZ 62 0.34 12.011
197 151 NZ 16 ARG NH1 62 -0.26 14.0067
198 152 H 16 ARG HH11 62 0.24 1.008
199 153 H 16 ARG HH12 62 0.24 1.008
200 154 NZ 16 ARG NH2 62 -0.26 14.0067
201 155 H 16 ARG HH21 62 0.24 1.008
202 156 H 16 ARG HH22 62 0.24 1.008
203 157 C 16 ARG C 63 0.45 12.011
204 158 O 16 ARG O 63 -0.45 15.9994 ; qtot 1
205 ; residue 17 SER rtp SER q -1.0
206 159 N 17 SER N 64 -0.31 14.0067
207 160 H 17 SER H 64 0.31 1.008
208 161 CH1 17 SER CA 65 0 13.019
209 162 CH2 17 SER CB 66 0.266 14.027
210 163 OA 17 SER OG 66 -0.674 15.9994
211 164 H 17 SER HG 66 0.408 1.008
212 165 C 17 SER C 67 0.27 12.011
213 166 OM 17 SER O1 67 -0.635 15.9994
214 167 OM 17 SER O2 67 -0.635 15.9994 ; qtot 0
216 [ bonds ]
217 ; ai aj funct c0 c1 c2 c3
218 1 2 2 gb_2
219 1 3 2 gb_2
220 1 4 2 gb_2
221 1 5 2 gb_21
222 5 6 2 gb_27
223 5 7 2 gb_27
224 7 8 2 gb_5
225 7 9 2 gb_10
226 9 10 2 gb_2
227 9 11 2 gb_21
228 11 12 2 gb_27
229 11 15 2 gb_27
230 12 13 2 gb_32
231 13 14 2 gb_8
232 15 16 2 gb_5
233 15 17 2 gb_10
234 17 18 2 gb_2
235 17 19 2 gb_21
236 19 20 2 gb_27
237 19 24 2 gb_27
238 20 21 2 gb_27
239 21 22 2 gb_6
240 21 23 2 gb_6
241 24 25 2 gb_5
242 24 26 2 gb_10
243 26 27 2 gb_2
244 26 28 2 gb_21
245 28 29 2 gb_27
246 28 34 2 gb_27
247 29 30 2 gb_27
248 30 31 2 gb_27
249 31 32 2 gb_6
250 31 33 2 gb_6
251 34 35 2 gb_5
252 34 36 2 gb_10
253 36 37 2 gb_2
254 36 38 2 gb_21
255 38 39 2 gb_27
256 38 51 2 gb_27
257 39 40 2 gb_27
258 40 41 2 gb_16
259 40 43 2 gb_16
260 41 42 2 gb_3
261 41 45 2 gb_16
262 43 44 2 gb_3
263 43 47 2 gb_16
264 45 46 2 gb_3
265 45 49 2 gb_16
266 47 48 2 gb_3
267 47 49 2 gb_16
268 49 50 2 gb_3
269 51 52 2 gb_5
270 51 53 2 gb_10
271 53 54 2 gb_2
272 53 55 2 gb_21
273 55 56 2 gb_27
274 56 57 2 gb_5
275 56 58 2 gb_10
276 58 59 2 gb_2
277 58 60 2 gb_21
278 60 61 2 gb_27
279 60 70 2 gb_27
280 61 62 2 gb_27
281 62 63 2 gb_10
282 62 64 2 gb_10
283 63 66 2 gb_10
284 64 65 2 gb_3
285 64 68 2 gb_10
286 66 67 2 gb_3
287 66 68 2 gb_10
288 68 69 2 gb_2
289 70 71 2 gb_5
290 70 72 2 gb_10
291 72 73 2 gb_2
292 72 74 2 gb_21
293 74 75 2 gb_27
294 74 79 2 gb_27
295 75 76 2 gb_27
296 75 77 2 gb_27
297 76 78 2 gb_27
298 79 80 2 gb_5
299 79 81 2 gb_10
300 81 82 2 gb_2
301 81 83 2 gb_21
302 83 84 2 gb_27
303 83 92 2 gb_27
304 84 85 2 gb_27
305 85 86 2 gb_27
306 86 87 2 gb_27
307 87 88 2 gb_21
308 88 89 2 gb_2
309 88 90 2 gb_2
310 88 91 2 gb_2
311 92 93 2 gb_5
312 92 94 2 gb_10
313 94 95 2 gb_2
314 94 96 2 gb_21
315 96 97 2 gb_27
316 96 101 2 gb_27
317 97 98 2 gb_27
318 98 99 2 gb_27
319 98 100 2 gb_27
320 101 102 2 gb_5
321 101 103 2 gb_10
322 103 104 2 gb_2
323 103 105 2 gb_21
324 105 106 2 gb_27
325 105 110 2 gb_27
326 106 107 2 gb_27
327 107 108 2 gb_32
328 108 109 2 gb_31
329 110 111 2 gb_5
330 110 112 2 gb_10
331 112 113 2 gb_2
332 112 114 2 gb_21
333 114 115 2 gb_27
334 114 121 2 gb_27
335 115 116 2 gb_27
336 116 117 2 gb_5
337 116 118 2 gb_9
338 118 119 2 gb_2
339 118 120 2 gb_2
340 121 122 2 gb_5
341 121 123 2 gb_10
342 123 124 2 gb_21
343 123 127 2 gb_21
344 124 125 2 gb_27
345 124 128 2 gb_27
346 125 126 2 gb_27
347 126 127 2 gb_27
348 128 129 2 gb_5
349 128 130 2 gb_10
350 130 131 2 gb_2
351 130 132 2 gb_21
352 132 133 2 gb_27
353 132 140 2 gb_27
354 133 134 2 gb_27
355 134 135 2 gb_27
356 135 136 2 gb_5
357 135 137 2 gb_9
358 137 138 2 gb_2
359 137 139 2 gb_2
360 140 141 2 gb_5
361 140 142 2 gb_10
362 142 143 2 gb_2
363 142 144 2 gb_21
364 144 145 2 gb_27
365 144 157 2 gb_27
366 145 146 2 gb_27
367 146 147 2 gb_27
368 147 148 2 gb_21
369 148 149 2 gb_2
370 148 150 2 gb_11
371 150 151 2 gb_11
372 150 154 2 gb_11
373 151 152 2 gb_2
374 151 153 2 gb_2
375 154 155 2 gb_2
376 154 156 2 gb_2
377 157 158 2 gb_5
378 157 159 2 gb_10
379 159 160 2 gb_2
380 159 161 2 gb_21
381 161 162 2 gb_27
382 161 165 2 gb_27
383 162 163 2 gb_18
384 163 164 2 gb_1
385 165 166 2 gb_6
386 165 167 2 gb_6
388 [ pairs ]
389 ; ai aj funct c0 c1 c2 c3
390 1 8 1
391 1 9 1
392 2 6 1
393 2 7 1
394 3 6 1
395 3 7 1
396 4 6 1
397 4 7 1
398 5 10 1
399 5 11 1
400 6 8 1
401 6 9 1
402 7 12 1
403 7 15 1
404 8 10 1
405 8 11 1
406 9 13 1
407 9 16 1
408 9 17 1
409 10 12 1
410 10 15 1
411 11 14 1
412 11 18 1
413 11 19 1
414 12 16 1
415 12 17 1
416 13 15 1
417 15 20 1
418 15 24 1
419 16 18 1
420 16 19 1
421 17 21 1
422 17 25 1
423 17 26 1
424 18 20 1
425 18 24 1
426 19 22 1
427 19 23 1
428 19 27 1
429 19 28 1
430 20 25 1
431 20 26 1
432 21 24 1
433 24 29 1
434 24 34 1
435 25 27 1
436 25 28 1
437 26 30 1
438 26 35 1
439 26 36 1
440 27 29 1
441 27 34 1
442 28 31 1
443 28 37 1
444 28 38 1
445 29 32 1
446 29 33 1
447 29 35 1
448 29 36 1
449 30 34 1
450 34 39 1
451 34 51 1
452 35 37 1
453 35 38 1
454 36 40 1
455 36 52 1
456 36 53 1
457 37 39 1
458 37 51 1
459 38 41 1
460 38 43 1
461 38 54 1
462 38 55 1
463 39 52 1
464 39 53 1
465 40 51 1
466 51 56 1
467 52 54 1
468 52 55 1
469 53 57 1
470 53 58 1
471 54 56 1
472 55 59 1
473 55 60 1
474 56 61 1
475 56 70 1
476 57 59 1
477 57 60 1
478 58 62 1
479 58 71 1
480 58 72 1
481 59 61 1
482 59 70 1
483 60 63 1
484 60 64 1
485 60 73 1
486 60 74 1
487 61 71 1
488 61 72 1
489 62 70 1
490 70 75 1
491 70 79 1
492 71 73 1
493 71 74 1
494 72 76 1
495 72 77 1
496 72 80 1
497 72 81 1
498 73 75 1
499 73 79 1
500 74 78 1
501 74 82 1
502 74 83 1
503 75 80 1
504 75 81 1
505 76 79 1
506 77 78 1
507 77 79 1
508 79 84 1
509 79 92 1
510 80 82 1
511 80 83 1
512 81 85 1
513 81 93 1
514 81 94 1
515 82 84 1
516 82 92 1
517 83 86 1
518 83 95 1
519 83 96 1
520 84 87 1
521 84 93 1
522 84 94 1
523 85 88 1
524 85 92 1
525 86 89 1
526 86 90 1
527 86 91 1
528 92 97 1
529 92 101 1
530 93 95 1
531 93 96 1
532 94 98 1
533 94 102 1
534 94 103 1
535 95 97 1
536 95 101 1
537 96 99 1
538 96 100 1
539 96 104 1
540 96 105 1
541 97 102 1
542 97 103 1
543 98 101 1
544 101 106 1
545 101 110 1
546 102 104 1
547 102 105 1
548 103 107 1
549 103 111 1
550 103 112 1
551 104 106 1
552 104 110 1
553 105 108 1
554 105 113 1
555 105 114 1
556 106 109 1
557 106 111 1
558 106 112 1
559 107 110 1
560 110 115 1
561 110 121 1
562 111 113 1
563 111 114 1
564 112 116 1
565 112 122 1
566 112 123 1
567 113 115 1
568 113 121 1
569 114 117 1
570 114 118 1
571 114 124 1
572 114 127 1
573 115 119 1
574 115 120 1
575 115 122 1
576 115 123 1
577 116 121 1
578 117 119 1
579 117 120 1
580 121 125 1
581 121 126 1
582 121 128 1
583 122 124 1
584 122 127 1
585 123 129 1
586 123 130 1
587 124 131 1
588 124 132 1
589 125 129 1
590 125 130 1
591 126 128 1
592 127 128 1
593 128 133 1
594 128 140 1
595 129 131 1
596 129 132 1
597 130 134 1
598 130 141 1
599 130 142 1
600 131 133 1
601 131 140 1
602 132 135 1
603 132 143 1
604 132 144 1
605 133 136 1
606 133 137 1
607 133 141 1
608 133 142 1
609 134 138 1
610 134 139 1
611 134 140 1
612 136 138 1
613 136 139 1
614 140 145 1
615 140 157 1
616 141 143 1
617 141 144 1
618 142 146 1
619 142 158 1
620 142 159 1
621 143 145 1
622 143 157 1
623 144 147 1
624 144 160 1
625 144 161 1
626 145 148 1
627 145 158 1
628 145 159 1
629 146 149 1
630 146 150 1
631 146 157 1
632 147 151 1
633 147 154 1
634 148 152 1
635 148 153 1
636 148 155 1
637 148 156 1
638 149 151 1
639 149 154 1
640 151 155 1
641 151 156 1
642 152 154 1
643 153 154 1
644 157 162 1
645 157 165 1
646 158 160 1
647 158 161 1
648 159 163 1
649 159 166 1
650 159 167 1
651 160 162 1
652 160 165 1
653 161 164 1
654 162 166 1
655 162 167 1
656 163 165 1
658 [ angles ]
659 ; ai aj ak funct c0 c1 c2 c3
660 2 1 3 2 ga_10
661 2 1 4 2 ga_10
662 2 1 5 2 ga_11
663 3 1 4 2 ga_10
664 3 1 5 2 ga_11
665 4 1 5 2 ga_11
666 1 5 6 2 ga_13
667 1 5 7 2 ga_13
668 6 5 7 2 ga_13
669 5 7 8 2 ga_30
670 5 7 9 2 ga_19
671 8 7 9 2 ga_33
672 7 9 10 2 ga_32
673 7 9 11 2 ga_31
674 10 9 11 2 ga_18
675 9 11 12 2 ga_13
676 9 11 15 2 ga_13
677 12 11 15 2 ga_13
678 11 12 13 2 ga_16
679 12 13 14 2 ga_3
680 11 15 16 2 ga_30
681 11 15 17 2 ga_19
682 16 15 17 2 ga_33
683 15 17 18 2 ga_32
684 15 17 19 2 ga_31
685 18 17 19 2 ga_18
686 17 19 20 2 ga_13
687 17 19 24 2 ga_13
688 20 19 24 2 ga_13
689 19 20 21 2 ga_15
690 20 21 22 2 ga_22
691 20 21 23 2 ga_22
692 22 21 23 2 ga_38
693 19 24 25 2 ga_30
694 19 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 26 28 34 2 ga_13
701 29 28 34 2 ga_13
702 28 29 30 2 ga_15
703 29 30 31 2 ga_15
704 30 31 32 2 ga_22
705 30 31 33 2 ga_22
706 32 31 33 2 ga_38
707 28 34 35 2 ga_30
708 28 34 36 2 ga_19
709 35 34 36 2 ga_33
710 34 36 37 2 ga_32
711 34 36 38 2 ga_31
712 37 36 38 2 ga_18
713 36 38 39 2 ga_13
714 36 38 51 2 ga_13
715 39 38 51 2 ga_13
716 38 39 40 2 ga_15
717 39 40 41 2 ga_27
718 39 40 43 2 ga_27
719 41 40 43 2 ga_27
720 40 41 42 2 ga_25
721 40 41 45 2 ga_27
722 42 41 45 2 ga_25
723 40 43 44 2 ga_25
724 40 43 47 2 ga_27
725 44 43 47 2 ga_25
726 41 45 46 2 ga_25
727 41 45 49 2 ga_27
728 46 45 49 2 ga_25
729 43 47 48 2 ga_25
730 43 47 49 2 ga_27
731 48 47 49 2 ga_25
732 45 49 47 2 ga_27
733 45 49 50 2 ga_25
734 47 49 50 2 ga_25
735 38 51 52 2 ga_30
736 38 51 53 2 ga_19
737 52 51 53 2 ga_33
738 51 53 54 2 ga_32
739 51 53 55 2 ga_31
740 54 53 55 2 ga_18
741 53 55 56 2 ga_13
742 55 56 57 2 ga_30
743 55 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 70 2 ga_13
750 61 60 70 2 ga_13
751 60 61 62 2 ga_15
752 61 62 63 2 ga_37
753 61 62 64 2 ga_37
754 63 62 64 2 ga_7
755 62 63 66 2 ga_7
756 62 64 65 2 ga_36
757 62 64 68 2 ga_7
758 65 64 68 2 ga_36
759 63 66 67 2 ga_36
760 63 66 68 2 ga_7
761 67 66 68 2 ga_36
762 64 68 66 2 ga_7
763 64 68 69 2 ga_36
764 66 68 69 2 ga_36
765 60 70 71 2 ga_30
766 60 70 72 2 ga_19
767 71 70 72 2 ga_33
768 70 72 73 2 ga_32
769 70 72 74 2 ga_31
770 73 72 74 2 ga_18
771 72 74 75 2 ga_13
772 72 74 79 2 ga_13
773 75 74 79 2 ga_13
774 74 75 76 2 ga_15
775 74 75 77 2 ga_15
776 76 75 77 2 ga_15
777 75 76 78 2 ga_15
778 74 79 80 2 ga_30
779 74 79 81 2 ga_19
780 80 79 81 2 ga_33
781 79 81 82 2 ga_32
782 79 81 83 2 ga_31
783 82 81 83 2 ga_18
784 81 83 84 2 ga_13
785 81 83 92 2 ga_13
786 84 83 92 2 ga_13
787 83 84 85 2 ga_15
788 84 85 86 2 ga_15
789 85 86 87 2 ga_15
790 86 87 88 2 ga_15
791 87 88 89 2 ga_11
792 87 88 90 2 ga_11
793 87 88 91 2 ga_11
794 89 88 90 2 ga_10
795 89 88 91 2 ga_10
796 90 88 91 2 ga_10
797 83 92 93 2 ga_30
798 83 92 94 2 ga_19
799 93 92 94 2 ga_33
800 92 94 95 2 ga_32
801 92 94 96 2 ga_31
802 95 94 96 2 ga_18
803 94 96 97 2 ga_13
804 94 96 101 2 ga_13
805 97 96 101 2 ga_13
806 96 97 98 2 ga_15
807 97 98 99 2 ga_15
808 97 98 100 2 ga_15
809 99 98 100 2 ga_15
810 96 101 102 2 ga_30
811 96 101 103 2 ga_19
812 102 101 103 2 ga_33
813 101 103 104 2 ga_32
814 101 103 105 2 ga_31
815 104 103 105 2 ga_18
816 103 105 106 2 ga_13
817 103 105 110 2 ga_13
818 106 105 110 2 ga_13
819 105 106 107 2 ga_15
820 106 107 108 2 ga_16
821 107 108 109 2 ga_4
822 105 110 111 2 ga_30
823 105 110 112 2 ga_19
824 111 110 112 2 ga_33
825 110 112 113 2 ga_32
826 110 112 114 2 ga_31
827 113 112 114 2 ga_18
828 112 114 115 2 ga_13
829 112 114 121 2 ga_13
830 115 114 121 2 ga_13
831 114 115 116 2 ga_15
832 115 116 117 2 ga_30
833 115 116 118 2 ga_19
834 117 116 118 2 ga_33
835 116 118 119 2 ga_23
836 116 118 120 2 ga_23
837 119 118 120 2 ga_24
838 114 121 122 2 ga_30
839 114 121 123 2 ga_19
840 122 121 123 2 ga_33
841 121 123 124 2 ga_31
842 121 123 127 2 ga_31
843 124 123 127 2 ga_21
844 123 124 125 2 ga_13
845 123 124 128 2 ga_13
846 125 124 128 2 ga_13
847 124 125 126 2 ga_13
848 125 126 127 2 ga_13
849 123 127 126 2 ga_13
850 124 128 129 2 ga_30
851 124 128 130 2 ga_19
852 129 128 130 2 ga_33
853 128 130 131 2 ga_32
854 128 130 132 2 ga_31
855 131 130 132 2 ga_18
856 130 132 133 2 ga_13
857 130 132 140 2 ga_13
858 133 132 140 2 ga_13
859 132 133 134 2 ga_15
860 133 134 135 2 ga_15
861 134 135 136 2 ga_30
862 134 135 137 2 ga_19
863 136 135 137 2 ga_33
864 135 137 138 2 ga_23
865 135 137 139 2 ga_23
866 138 137 139 2 ga_24
867 132 140 141 2 ga_30
868 132 140 142 2 ga_19
869 141 140 142 2 ga_33
870 140 142 143 2 ga_32
871 140 142 144 2 ga_31
872 143 142 144 2 ga_18
873 142 144 145 2 ga_13
874 142 144 157 2 ga_13
875 145 144 157 2 ga_13
876 144 145 146 2 ga_15
877 145 146 147 2 ga_15
878 146 147 148 2 ga_13
879 147 148 149 2 ga_20
880 147 148 150 2 ga_33
881 149 148 150 2 ga_23
882 148 150 151 2 ga_28
883 148 150 154 2 ga_28
884 151 150 154 2 ga_28
885 150 151 152 2 ga_23
886 150 151 153 2 ga_23
887 152 151 153 2 ga_24
888 150 154 155 2 ga_23
889 150 154 156 2 ga_23
890 155 154 156 2 ga_24
891 144 157 158 2 ga_30
892 144 157 159 2 ga_19
893 158 157 159 2 ga_33
894 157 159 160 2 ga_32
895 157 159 161 2 ga_31
896 160 159 161 2 ga_18
897 159 161 162 2 ga_13
898 159 161 165 2 ga_13
899 162 161 165 2 ga_13
900 161 162 163 2 ga_13
901 162 163 164 2 ga_12
902 161 165 166 2 ga_22
903 161 165 167 2 ga_22
904 166 165 167 2 ga_38
906 [ dihedrals ]
907 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
908 2 1 5 7 1 gd_39
909 1 5 7 9 1 gd_40
910 5 7 9 11 1 gd_14
911 7 9 11 15 1 gd_39
912 9 11 12 13 1 gd_34
913 9 11 15 17 1 gd_40
914 11 12 13 14 1 gd_26
915 11 15 17 19 1 gd_14
916 15 17 19 24 1 gd_39
917 17 19 20 21 1 gd_34
918 17 19 24 26 1 gd_40
919 19 20 21 22 1 gd_40
920 19 24 26 28 1 gd_14
921 24 26 28 34 1 gd_39
922 26 28 29 30 1 gd_34
923 26 28 34 36 1 gd_40
924 28 29 30 31 1 gd_34
925 29 30 31 33 1 gd_40
926 28 34 36 38 1 gd_14
927 34 36 38 51 1 gd_39
928 36 38 39 40 1 gd_34
929 36 38 51 53 1 gd_40
930 38 39 40 41 1 gd_40
931 38 51 53 55 1 gd_14
932 51 53 55 56 1 gd_39
933 53 55 56 58 1 gd_40
934 55 56 58 60 1 gd_14
935 56 58 60 70 1 gd_39
936 58 60 61 62 1 gd_34
937 58 60 70 72 1 gd_40
938 60 61 62 63 1 gd_40
939 60 70 72 74 1 gd_14
940 70 72 74 79 1 gd_39
941 72 74 75 76 1 gd_34
942 72 74 79 81 1 gd_40
943 74 75 76 78 1 gd_34
944 74 79 81 83 1 gd_14
945 79 81 83 92 1 gd_39
946 81 83 84 85 1 gd_34
947 81 83 92 94 1 gd_40
948 83 84 85 86 1 gd_34
949 84 85 86 87 1 gd_34
950 85 86 87 88 1 gd_34
951 86 87 88 89 1 gd_29
952 83 92 94 96 1 gd_14
953 92 94 96 101 1 gd_39
954 94 96 97 98 1 gd_34
955 94 96 101 103 1 gd_40
956 96 97 98 99 1 gd_34
957 96 101 103 105 1 gd_14
958 101 103 105 110 1 gd_39
959 103 105 106 107 1 gd_34
960 103 105 110 112 1 gd_40
961 105 106 107 108 1 gd_34
962 106 107 108 109 1 gd_26
963 105 110 112 114 1 gd_14
964 110 112 114 121 1 gd_39
965 112 114 115 116 1 gd_34
966 112 114 121 123 1 gd_40
967 114 115 116 118 1 gd_40
968 115 116 118 119 1 gd_14
969 114 121 123 124 1 gd_14
970 121 123 124 128 1 gd_39
971 124 123 127 126 1 gd_39
972 123 124 125 126 1 gd_34
973 123 124 128 130 1 gd_40
974 124 125 126 127 1 gd_34
975 125 126 127 123 1 gd_34
976 124 128 130 132 1 gd_14
977 128 130 132 140 1 gd_39
978 130 132 133 134 1 gd_34
979 130 132 140 142 1 gd_40
980 132 133 134 135 1 gd_34
981 133 134 135 137 1 gd_40
982 134 135 137 138 1 gd_14
983 132 140 142 144 1 gd_14
984 140 142 144 157 1 gd_39
985 142 144 145 146 1 gd_34
986 142 144 157 159 1 gd_40
987 144 145 146 147 1 gd_34
988 145 146 147 148 1 gd_34
989 146 147 148 150 1 gd_39
990 147 148 150 151 1 gd_14
991 148 150 151 152 1 gd_14
992 148 150 154 155 1 gd_14
993 144 157 159 161 1 gd_14
994 157 159 161 165 1 gd_39
995 159 161 162 163 1 gd_34
996 159 161 165 167 1 gd_40
997 161 162 163 164 1 gd_23
999 [ dihedrals ]
1000 ; ai aj ak al funct c0 c1 c2 c3
1001 5 1 7 6 2 gi_2
1002 7 5 9 8 2 gi_1
1003 9 7 11 10 2 gi_1
1004 11 9 15 12 2 gi_2
1005 15 11 17 16 2 gi_1
1006 17 15 19 18 2 gi_1
1007 19 17 24 20 2 gi_2
1008 20 23 22 21 2 gi_1
1009 24 19 26 25 2 gi_1
1010 26 24 28 27 2 gi_1
1011 28 26 34 29 2 gi_2
1012 30 33 32 31 2 gi_1
1013 34 28 36 35 2 gi_1
1014 36 34 38 37 2 gi_1
1015 38 36 51 39 2 gi_2
1016 39 43 41 40 2 gi_1
1017 40 41 45 49 2 gi_1
1018 40 43 47 49 2 gi_1
1019 41 40 45 42 2 gi_1
1020 41 40 43 47 2 gi_1
1021 41 45 49 47 2 gi_1
1022 43 40 47 44 2 gi_1
1023 43 40 41 45 2 gi_1
1024 43 47 49 45 2 gi_1
1025 45 49 41 46 2 gi_1
1026 47 49 43 48 2 gi_1
1027 49 45 47 50 2 gi_1
1028 51 38 53 52 2 gi_1
1029 53 51 55 54 2 gi_1
1030 56 55 58 57 2 gi_1
1031 58 56 60 59 2 gi_1
1032 60 58 70 61 2 gi_2
1033 61 64 63 62 2 gi_1
1034 62 64 68 66 2 gi_1
1035 62 63 66 68 2 gi_1
1036 63 66 68 64 2 gi_1
1037 63 62 64 68 2 gi_1
1038 64 62 68 65 2 gi_1
1039 64 62 63 66 2 gi_1
1040 66 63 68 67 2 gi_1
1041 68 64 66 69 2 gi_1
1042 70 60 72 71 2 gi_1
1043 72 70 74 73 2 gi_1
1044 74 72 79 75 2 gi_2
1045 74 77 76 75 2 gi_2
1046 79 74 81 80 2 gi_1
1047 81 79 83 82 2 gi_1
1048 83 81 92 84 2 gi_2
1049 92 83 94 93 2 gi_1
1050 94 92 96 95 2 gi_1
1051 96 94 101 97 2 gi_2
1052 97 99 100 98 2 gi_2
1053 101 96 103 102 2 gi_1
1054 103 101 105 104 2 gi_1
1055 105 103 110 106 2 gi_2
1056 110 105 112 111 2 gi_1
1057 112 110 114 113 2 gi_1
1058 114 112 121 115 2 gi_2
1059 115 118 117 116 2 gi_1
1060 116 120 119 118 2 gi_1
1061 121 114 123 122 2 gi_1
1062 123 121 124 127 2 gi_1
1063 124 123 128 125 2 gi_2
1064 128 124 130 129 2 gi_1
1065 130 128 132 131 2 gi_1
1066 132 130 140 133 2 gi_2
1067 134 137 136 135 2 gi_1
1068 135 139 138 137 2 gi_1
1069 140 132 142 141 2 gi_1
1070 142 140 144 143 2 gi_1
1071 144 142 157 145 2 gi_2
1072 148 147 150 149 2 gi_1
1073 148 154 151 150 2 gi_1
1074 150 153 152 151 2 gi_1
1075 150 156 155 154 2 gi_1
1076 157 144 159 158 2 gi_1
1077 159 157 161 160 2 gi_1
1078 161 159 165 162 2 gi_2
1079 165 161 167 166 2 gi_1
1081 ; Include Position restraint file
1082 #ifdef POSRES
1083 #include "posre.itp"
1084 #endif
1086 ; Include water topology
1087 #include "gromos53a6.ff/spc.itp"
1089 #ifdef POSRES_WATER
1090 ; Position restraint for each water oxygen
1091 [ position_restraints ]
1092 ; i funct fcx fcy fcz
1093 1 1 1000 1000 1000
1094 #endif
1096 ; Include topology for ions
1097 #include "gromos53a6.ff/ions.itp"
1099 [ system ]
1100 ; Name
1101 Protein (first fragment of regressiontests/complex/aminoacids.gro)
1103 [ molecules ]
1104 ; Compound #mols
1105 Protein 1
1106 ]]></String>
1107 </File>
1108 </OutputFiles>
1109 </ReferenceData>