[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos53a6_Pdb2gmxTest_ProducesMatchingTopology_3.xml
| blob | 8bdca4950836fdf0091539674cd36524b2623f81 |
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">152</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 NL 50 LYS N 1 0.129 14.0067
34 2 H 50 LYS H1 1 0.248 1.008
35 3 H 50 LYS H2 1 0.248 1.008
36 4 H 50 LYS H3 1 0.248 1.008
37 5 CH1 50 LYS CA 2 0.127 13.019
38 6 CH2 50 LYS CB 2 0 14.027
39 7 CH2 50 LYS CG 3 0 14.027
40 8 CH2 50 LYS CD 3 0 14.027
41 9 CH2 50 LYS CE 4 0.127 14.027
42 10 NL 50 LYS NZ 4 0.129 14.0067
43 11 H 50 LYS HZ1 4 0.248 1.008
44 12 H 50 LYS HZ2 4 0.248 1.008
45 13 H 50 LYS HZ3 4 0.248 1.008
46 14 C 50 LYS C 5 0.45 12.011
47 15 O 50 LYS O 5 -0.45 15.9994 ; qtot 2
48 ; residue 51 SER rtp SER q 0.0
49 16 N 51 SER N 6 -0.31 14.0067
50 17 H 51 SER H 6 0.31 1.008
51 18 CH1 51 SER CA 7 0 13.019
52 19 CH2 51 SER CB 8 0.266 14.027
53 20 OA 51 SER OG 8 -0.674 15.9994
54 21 H 51 SER HG 8 0.408 1.008
55 22 C 51 SER C 9 0.45 12.011
56 23 O 51 SER O 9 -0.45 15.9994 ; qtot 2
57 ; residue 52 GLY rtp GLY q 0.0
58 24 N 52 GLY N 10 -0.31 14.0067
59 25 H 52 GLY H 10 0.31 1.008
60 26 CH2 52 GLY CA 11 0 14.027
61 27 C 52 GLY C 12 0.45 12.011
62 28 O 52 GLY O 12 -0.45 15.9994 ; qtot 2
63 ; residue 53 TYR rtp TYR q 0.0
64 29 N 53 TYR N 13 -0.31 14.0067
65 30 H 53 TYR H 13 0.31 1.008
66 31 CH1 53 TYR CA 14 0 13.019
67 32 CH2 53 TYR CB 14 0 14.027
68 33 C 53 TYR CG 14 0 12.011
69 34 C 53 TYR CD1 15 -0.14 12.011
70 35 HC 53 TYR HD1 15 0.14 1.008
71 36 C 53 TYR CD2 16 -0.14 12.011
72 37 HC 53 TYR HD2 16 0.14 1.008
73 38 C 53 TYR CE1 17 -0.14 12.011
74 39 HC 53 TYR HE1 17 0.14 1.008
75 40 C 53 TYR CE2 18 -0.14 12.011
76 41 HC 53 TYR HE2 18 0.14 1.008
77 42 C 53 TYR CZ 19 0.203 12.011
78 43 OA 53 TYR OH 19 -0.611 15.9994
79 44 H 53 TYR HH 19 0.408 1.008
80 45 C 53 TYR C 20 0.45 12.011
81 46 O 53 TYR O 20 -0.45 15.9994 ; qtot 2
82 ; residue 54 ASP rtp ASP q -1.0
83 47 N 54 ASP N 21 -0.31 14.0067
84 48 H 54 ASP H 21 0.31 1.008
85 49 CH1 54 ASP CA 22 0 13.019
86 50 CH2 54 ASP CB 22 0 14.027
87 51 C 54 ASP CG 23 0.27 12.011
88 52 OM 54 ASP OD1 23 -0.635 15.9994
89 53 OM 54 ASP OD2 23 -0.635 15.9994
90 54 C 54 ASP C 24 0.45 12.011
91 55 O 54 ASP O 24 -0.45 15.9994 ; qtot 1
92 ; residue 55 ALA rtp ALA q 0.0
93 56 N 55 ALA N 25 -0.31 14.0067
94 57 H 55 ALA H 25 0.31 1.008
95 58 CH1 55 ALA CA 26 0 13.019
96 59 CH3 55 ALA CB 26 0 15.035
97 60 C 55 ALA C 27 0.45 12.011
98 61 O 55 ALA O 27 -0.45 15.9994 ; qtot 1
99 ; residue 56 PRO rtp PRO q 0.0
100 62 N 56 PRO N 28 0 14.0067
101 63 CH1 56 PRO CA 29 0 13.019
102 64 CH2r 56 PRO CB 29 0 14.027
103 65 CH2r 56 PRO CG 30 0 14.027
104 66 CH2r 56 PRO CD 30 0 14.027
105 67 C 56 PRO C 31 0.45 12.011
106 68 O 56 PRO O 31 -0.45 15.9994 ; qtot 1
107 ; residue 57 PHE rtp PHE q 0.0
108 69 N 57 PHE N 32 -0.31 14.0067
109 70 H 57 PHE H 32 0.31 1.008
110 71 CH1 57 PHE CA 33 0 13.019
111 72 CH2 57 PHE CB 33 0 14.027
112 73 C 57 PHE CG 33 0 12.011
113 74 C 57 PHE CD1 34 -0.14 12.011
114 75 HC 57 PHE HD1 34 0.14 1.008
115 76 C 57 PHE CD2 35 -0.14 12.011
116 77 HC 57 PHE HD2 35 0.14 1.008
117 78 C 57 PHE CE1 36 -0.14 12.011
118 79 HC 57 PHE HE1 36 0.14 1.008
119 80 C 57 PHE CE2 37 -0.14 12.011
120 81 HC 57 PHE HE2 37 0.14 1.008
121 82 C 57 PHE CZ 38 -0.14 12.011
122 83 HC 57 PHE HZ 38 0.14 1.008
123 84 C 57 PHE C 39 0.45 12.011
124 85 O 57 PHE O 39 -0.45 15.9994 ; qtot 1
125 ; residue 58 THR rtp THR q 0.0
126 86 N 58 THR N 40 -0.31 14.0067
127 87 H 58 THR H 40 0.31 1.008
128 88 CH1 58 THR CA 41 0 13.019
129 89 CH1 58 THR CB 42 0.266 13.019
130 90 OA 58 THR OG1 42 -0.674 15.9994
131 91 H 58 THR HG1 42 0.408 1.008
132 92 CH3 58 THR CG2 43 0 15.035
133 93 C 58 THR C 44 0.45 12.011
134 94 O 58 THR O 44 -0.45 15.9994 ; qtot 1
135 ; residue 59 ILE rtp ILE q 0.0
136 95 N 59 ILE N 45 -0.31 14.0067
137 96 H 59 ILE H 45 0.31 1.008
138 97 CH1 59 ILE CA 46 0 13.019
139 98 CH1 59 ILE CB 47 0 13.019
140 99 CH2 59 ILE CG1 47 0 14.027
141 100 CH3 59 ILE CG2 47 0 15.035
142 101 CH3 59 ILE CD 47 0 15.035
143 102 C 59 ILE C 48 0.45 12.011
144 103 O 59 ILE O 48 -0.45 15.9994 ; qtot 1
145 ; residue 60 HIS rtp HISB q 0.0
146 104 N 60 HIS N 49 -0.31 14.0067
147 105 H 60 HIS H 49 0.31 1.008
148 106 CH1 60 HIS CA 50 0 13.019
149 107 CH2 60 HIS CB 50 0 14.027
150 108 C 60 HIS CG 51 0 12.011
151 109 NR 60 HIS ND1 51 -0.54 14.0067
152 110 C 60 HIS CD2 51 0 12.011
153 111 HC 60 HIS HD2 51 0.14 1.008
154 112 C 60 HIS CE1 51 0 12.011
155 113 HC 60 HIS HE1 51 0.14 1.008
156 114 NR 60 HIS NE2 51 -0.05 14.0067
157 115 H 60 HIS HE2 51 0.31 1.008
158 116 C 60 HIS C 52 0.45 12.011
159 117 O 60 HIS O 52 -0.45 15.9994 ; qtot 1
160 ; residue 61 VAL rtp VAL q 0.0
161 118 N 61 VAL N 53 -0.31 14.0067
162 119 H 61 VAL H 53 0.31 1.008
163 120 CH1 61 VAL CA 54 0 13.019
164 121 CH1 61 VAL CB 54 0 13.019
165 122 CH3 61 VAL CG1 54 0 15.035
166 123 CH3 61 VAL CG2 54 0 15.035
167 124 C 61 VAL C 55 0.45 12.011
168 125 O 61 VAL O 55 -0.45 15.9994 ; qtot 1
169 ; residue 62 CYS rtp CYSH q 0.0
170 126 N 62 CYS N 56 -0.31 14.0067
171 127 H 62 CYS H 56 0.31 1.008
172 128 CH1 62 CYS CA 57 0 13.019
173 129 CH2 62 CYS CB 58 0.15 14.027
174 130 S 62 CYS SG 58 -0.37 32.06
175 131 H 62 CYS HG 58 0.22 1.008
176 132 C 62 CYS C 59 0.45 12.011
177 133 O 62 CYS O 59 -0.45 15.9994 ; qtot 1
178 ; residue 63 GLY rtp GLY q 0.0
179 134 N 63 GLY N 60 -0.31 14.0067
180 135 H 63 GLY H 60 0.31 1.008
181 136 CH2 63 GLY CA 61 0 14.027
182 137 C 63 GLY C 62 0.45 12.011
183 138 O 63 GLY O 62 -0.45 15.9994 ; qtot 1
184 ; residue 64 ALA rtp ALA q 0.0
185 139 N 64 ALA N 63 -0.31 14.0067
186 140 H 64 ALA H 63 0.31 1.008
187 141 CH1 64 ALA CA 64 0 13.019
188 142 CH3 64 ALA CB 64 0 15.035
189 143 C 64 ALA C 65 0.45 12.011
190 144 O 64 ALA O 65 -0.45 15.9994 ; qtot 1
191 ; residue 65 PRO rtp PRO q -1.0
192 145 N 65 PRO N 66 0 14.0067
193 146 CH1 65 PRO CA 67 0 13.019
194 147 CH2r 65 PRO CB 67 0 14.027
195 148 CH2r 65 PRO CG 68 0 14.027
196 149 CH2r 65 PRO CD 68 0 14.027
197 150 C 65 PRO C 69 0.27 12.011
198 151 OM 65 PRO O1 69 -0.635 15.9994
199 152 OM 65 PRO O2 69 -0.635 15.9994 ; qtot 0
201 [ bonds ]
202 ; ai aj funct c0 c1 c2 c3
203 1 2 2 gb_2
204 1 3 2 gb_2
205 1 4 2 gb_2
206 1 5 2 gb_21
207 5 6 2 gb_27
208 5 14 2 gb_27
209 6 7 2 gb_27
210 7 8 2 gb_27
211 8 9 2 gb_27
212 9 10 2 gb_21
213 10 11 2 gb_2
214 10 12 2 gb_2
215 10 13 2 gb_2
216 14 15 2 gb_5
217 14 16 2 gb_10
218 16 17 2 gb_2
219 16 18 2 gb_21
220 18 19 2 gb_27
221 18 22 2 gb_27
222 19 20 2 gb_18
223 20 21 2 gb_1
224 22 23 2 gb_5
225 22 24 2 gb_10
226 24 25 2 gb_2
227 24 26 2 gb_21
228 26 27 2 gb_27
229 27 28 2 gb_5
230 27 29 2 gb_10
231 29 30 2 gb_2
232 29 31 2 gb_21
233 31 32 2 gb_27
234 31 45 2 gb_27
235 32 33 2 gb_27
236 33 34 2 gb_16
237 33 36 2 gb_16
238 34 35 2 gb_3
239 34 38 2 gb_16
240 36 37 2 gb_3
241 36 40 2 gb_16
242 38 39 2 gb_3
243 38 42 2 gb_16
244 40 41 2 gb_3
245 40 42 2 gb_16
246 42 43 2 gb_13
247 43 44 2 gb_1
248 45 46 2 gb_5
249 45 47 2 gb_10
250 47 48 2 gb_2
251 47 49 2 gb_21
252 49 50 2 gb_27
253 49 54 2 gb_27
254 50 51 2 gb_27
255 51 52 2 gb_6
256 51 53 2 gb_6
257 54 55 2 gb_5
258 54 56 2 gb_10
259 56 57 2 gb_2
260 56 58 2 gb_21
261 58 59 2 gb_27
262 58 60 2 gb_27
263 60 61 2 gb_5
264 60 62 2 gb_10
265 62 63 2 gb_21
266 62 66 2 gb_21
267 63 64 2 gb_27
268 63 67 2 gb_27
269 64 65 2 gb_27
270 65 66 2 gb_27
271 67 68 2 gb_5
272 67 69 2 gb_10
273 69 70 2 gb_2
274 69 71 2 gb_21
275 71 72 2 gb_27
276 71 84 2 gb_27
277 72 73 2 gb_27
278 73 74 2 gb_16
279 73 76 2 gb_16
280 74 75 2 gb_3
281 74 78 2 gb_16
282 76 77 2 gb_3
283 76 80 2 gb_16
284 78 79 2 gb_3
285 78 82 2 gb_16
286 80 81 2 gb_3
287 80 82 2 gb_16
288 82 83 2 gb_3
289 84 85 2 gb_5
290 84 86 2 gb_10
291 86 87 2 gb_2
292 86 88 2 gb_21
293 88 89 2 gb_27
294 88 93 2 gb_27
295 89 90 2 gb_18
296 89 92 2 gb_27
297 90 91 2 gb_1
298 93 94 2 gb_5
299 93 95 2 gb_10
300 95 96 2 gb_2
301 95 97 2 gb_21
302 97 98 2 gb_27
303 97 102 2 gb_27
304 98 99 2 gb_27
305 98 100 2 gb_27
306 99 101 2 gb_27
307 102 103 2 gb_5
308 102 104 2 gb_10
309 104 105 2 gb_2
310 104 106 2 gb_21
311 106 107 2 gb_27
312 106 116 2 gb_27
313 107 108 2 gb_27
314 108 109 2 gb_10
315 108 110 2 gb_10
316 109 112 2 gb_10
317 110 111 2 gb_3
318 110 114 2 gb_10
319 112 113 2 gb_3
320 112 114 2 gb_10
321 114 115 2 gb_2
322 116 117 2 gb_5
323 116 118 2 gb_10
324 118 119 2 gb_2
325 118 120 2 gb_21
326 120 121 2 gb_27
327 120 124 2 gb_27
328 121 122 2 gb_27
329 121 123 2 gb_27
330 124 125 2 gb_5
331 124 126 2 gb_10
332 126 127 2 gb_2
333 126 128 2 gb_21
334 128 129 2 gb_27
335 128 132 2 gb_27
336 129 130 2 gb_32
337 130 131 2 gb_8
338 132 133 2 gb_5
339 132 134 2 gb_10
340 134 135 2 gb_2
341 134 136 2 gb_21
342 136 137 2 gb_27
343 137 138 2 gb_5
344 137 139 2 gb_10
345 139 140 2 gb_2
346 139 141 2 gb_21
347 141 142 2 gb_27
348 141 143 2 gb_27
349 143 144 2 gb_5
350 143 145 2 gb_10
351 145 146 2 gb_21
352 145 149 2 gb_21
353 146 147 2 gb_27
354 146 150 2 gb_27
355 147 148 2 gb_27
356 148 149 2 gb_27
357 150 151 2 gb_6
358 150 152 2 gb_6
360 [ pairs ]
361 ; ai aj funct c0 c1 c2 c3
362 1 7 1
363 1 15 1
364 1 16 1
365 2 6 1
366 2 14 1
367 3 6 1
368 3 14 1
369 4 6 1
370 4 14 1
371 5 8 1
372 5 17 1
373 5 18 1
374 6 9 1
375 6 15 1
376 6 16 1
377 7 10 1
378 7 14 1
379 8 11 1
380 8 12 1
381 8 13 1
382 14 19 1
383 14 22 1
384 15 17 1
385 15 18 1
386 16 20 1
387 16 23 1
388 16 24 1
389 17 19 1
390 17 22 1
391 18 21 1
392 18 25 1
393 18 26 1
394 19 23 1
395 19 24 1
396 20 22 1
397 22 27 1
398 23 25 1
399 23 26 1
400 24 28 1
401 24 29 1
402 25 27 1
403 26 30 1
404 26 31 1
405 27 32 1
406 27 45 1
407 28 30 1
408 28 31 1
409 29 33 1
410 29 46 1
411 29 47 1
412 30 32 1
413 30 45 1
414 31 34 1
415 31 36 1
416 31 48 1
417 31 49 1
418 32 46 1
419 32 47 1
420 33 45 1
421 38 44 1
422 40 44 1
423 45 50 1
424 45 54 1
425 46 48 1
426 46 49 1
427 47 51 1
428 47 55 1
429 47 56 1
430 48 50 1
431 48 54 1
432 49 52 1
433 49 53 1
434 49 57 1
435 49 58 1
436 50 55 1
437 50 56 1
438 51 54 1
439 54 59 1
440 54 60 1
441 55 57 1
442 55 58 1
443 56 61 1
444 56 62 1
445 57 59 1
446 57 60 1
447 58 63 1
448 58 66 1
449 59 61 1
450 59 62 1
451 60 64 1
452 60 65 1
453 60 67 1
454 61 63 1
455 61 66 1
456 62 68 1
457 62 69 1
458 63 70 1
459 63 71 1
460 64 68 1
461 64 69 1
462 65 67 1
463 66 67 1
464 67 72 1
465 67 84 1
466 68 70 1
467 68 71 1
468 69 73 1
469 69 85 1
470 69 86 1
471 70 72 1
472 70 84 1
473 71 74 1
474 71 76 1
475 71 87 1
476 71 88 1
477 72 85 1
478 72 86 1
479 73 84 1
480 84 89 1
481 84 93 1
482 85 87 1
483 85 88 1
484 86 90 1
485 86 92 1
486 86 94 1
487 86 95 1
488 87 89 1
489 87 93 1
490 88 91 1
491 88 96 1
492 88 97 1
493 89 94 1
494 89 95 1
495 90 93 1
496 91 92 1
497 92 93 1
498 93 98 1
499 93 102 1
500 94 96 1
501 94 97 1
502 95 99 1
503 95 100 1
504 95 103 1
505 95 104 1
506 96 98 1
507 96 102 1
508 97 101 1
509 97 105 1
510 97 106 1
511 98 103 1
512 98 104 1
513 99 102 1
514 100 101 1
515 100 102 1
516 102 107 1
517 102 116 1
518 103 105 1
519 103 106 1
520 104 108 1
521 104 117 1
522 104 118 1
523 105 107 1
524 105 116 1
525 106 109 1
526 106 110 1
527 106 119 1
528 106 120 1
529 107 117 1
530 107 118 1
531 108 116 1
532 116 121 1
533 116 124 1
534 117 119 1
535 117 120 1
536 118 122 1
537 118 123 1
538 118 125 1
539 118 126 1
540 119 121 1
541 119 124 1
542 120 127 1
543 120 128 1
544 121 125 1
545 121 126 1
546 122 124 1
547 123 124 1
548 124 129 1
549 124 132 1
550 125 127 1
551 125 128 1
552 126 130 1
553 126 133 1
554 126 134 1
555 127 129 1
556 127 132 1
557 128 131 1
558 128 135 1
559 128 136 1
560 129 133 1
561 129 134 1
562 130 132 1
563 132 137 1
564 133 135 1
565 133 136 1
566 134 138 1
567 134 139 1
568 135 137 1
569 136 140 1
570 136 141 1
571 137 142 1
572 137 143 1
573 138 140 1
574 138 141 1
575 139 144 1
576 139 145 1
577 140 142 1
578 140 143 1
579 141 146 1
580 141 149 1
581 142 144 1
582 142 145 1
583 143 147 1
584 143 148 1
585 143 150 1
586 144 146 1
587 144 149 1
588 145 151 1
589 145 152 1
590 147 151 1
591 147 152 1
592 148 150 1
593 149 150 1
595 [ angles ]
596 ; ai aj ak funct c0 c1 c2 c3
597 2 1 3 2 ga_10
598 2 1 4 2 ga_10
599 2 1 5 2 ga_11
600 3 1 4 2 ga_10
601 3 1 5 2 ga_11
602 4 1 5 2 ga_11
603 1 5 6 2 ga_13
604 1 5 14 2 ga_13
605 6 5 14 2 ga_13
606 5 6 7 2 ga_15
607 6 7 8 2 ga_15
608 7 8 9 2 ga_15
609 8 9 10 2 ga_15
610 9 10 11 2 ga_11
611 9 10 12 2 ga_11
612 9 10 13 2 ga_11
613 11 10 12 2 ga_10
614 11 10 13 2 ga_10
615 12 10 13 2 ga_10
616 5 14 15 2 ga_30
617 5 14 16 2 ga_19
618 15 14 16 2 ga_33
619 14 16 17 2 ga_32
620 14 16 18 2 ga_31
621 17 16 18 2 ga_18
622 16 18 19 2 ga_13
623 16 18 22 2 ga_13
624 19 18 22 2 ga_13
625 18 19 20 2 ga_13
626 19 20 21 2 ga_12
627 18 22 23 2 ga_30
628 18 22 24 2 ga_19
629 23 22 24 2 ga_33
630 22 24 25 2 ga_32
631 22 24 26 2 ga_31
632 25 24 26 2 ga_18
633 24 26 27 2 ga_13
634 26 27 28 2 ga_30
635 26 27 29 2 ga_19
636 28 27 29 2 ga_33
637 27 29 30 2 ga_32
638 27 29 31 2 ga_31
639 30 29 31 2 ga_18
640 29 31 32 2 ga_13
641 29 31 45 2 ga_13
642 32 31 45 2 ga_13
643 31 32 33 2 ga_15
644 32 33 34 2 ga_27
645 32 33 36 2 ga_27
646 34 33 36 2 ga_27
647 33 34 35 2 ga_25
648 33 34 38 2 ga_27
649 35 34 38 2 ga_25
650 33 36 37 2 ga_25
651 33 36 40 2 ga_27
652 37 36 40 2 ga_25
653 34 38 39 2 ga_25
654 34 38 42 2 ga_27
655 39 38 42 2 ga_25
656 36 40 41 2 ga_25
657 36 40 42 2 ga_27
658 41 40 42 2 ga_25
659 38 42 40 2 ga_27
660 38 42 43 2 ga_27
661 40 42 43 2 ga_27
662 42 43 44 2 ga_12
663 31 45 46 2 ga_30
664 31 45 47 2 ga_19
665 46 45 47 2 ga_33
666 45 47 48 2 ga_32
667 45 47 49 2 ga_31
668 48 47 49 2 ga_18
669 47 49 50 2 ga_13
670 47 49 54 2 ga_13
671 50 49 54 2 ga_13
672 49 50 51 2 ga_15
673 50 51 52 2 ga_22
674 50 51 53 2 ga_22
675 52 51 53 2 ga_38
676 49 54 55 2 ga_30
677 49 54 56 2 ga_19
678 55 54 56 2 ga_33
679 54 56 57 2 ga_32
680 54 56 58 2 ga_31
681 57 56 58 2 ga_18
682 56 58 59 2 ga_13
683 56 58 60 2 ga_13
684 59 58 60 2 ga_13
685 58 60 61 2 ga_30
686 58 60 62 2 ga_19
687 61 60 62 2 ga_33
688 60 62 63 2 ga_31
689 60 62 66 2 ga_31
690 63 62 66 2 ga_21
691 62 63 64 2 ga_13
692 62 63 67 2 ga_13
693 64 63 67 2 ga_13
694 63 64 65 2 ga_13
695 64 65 66 2 ga_13
696 62 66 65 2 ga_13
697 63 67 68 2 ga_30
698 63 67 69 2 ga_19
699 68 67 69 2 ga_33
700 67 69 70 2 ga_32
701 67 69 71 2 ga_31
702 70 69 71 2 ga_18
703 69 71 72 2 ga_13
704 69 71 84 2 ga_13
705 72 71 84 2 ga_13
706 71 72 73 2 ga_15
707 72 73 74 2 ga_27
708 72 73 76 2 ga_27
709 74 73 76 2 ga_27
710 73 74 75 2 ga_25
711 73 74 78 2 ga_27
712 75 74 78 2 ga_25
713 73 76 77 2 ga_25
714 73 76 80 2 ga_27
715 77 76 80 2 ga_25
716 74 78 79 2 ga_25
717 74 78 82 2 ga_27
718 79 78 82 2 ga_25
719 76 80 81 2 ga_25
720 76 80 82 2 ga_27
721 81 80 82 2 ga_25
722 78 82 80 2 ga_27
723 78 82 83 2 ga_25
724 80 82 83 2 ga_25
725 71 84 85 2 ga_30
726 71 84 86 2 ga_19
727 85 84 86 2 ga_33
728 84 86 87 2 ga_32
729 84 86 88 2 ga_31
730 87 86 88 2 ga_18
731 86 88 89 2 ga_13
732 86 88 93 2 ga_13
733 89 88 93 2 ga_13
734 88 89 90 2 ga_13
735 88 89 92 2 ga_15
736 90 89 92 2 ga_15
737 89 90 91 2 ga_12
738 88 93 94 2 ga_30
739 88 93 95 2 ga_19
740 94 93 95 2 ga_33
741 93 95 96 2 ga_32
742 93 95 97 2 ga_31
743 96 95 97 2 ga_18
744 95 97 98 2 ga_13
745 95 97 102 2 ga_13
746 98 97 102 2 ga_13
747 97 98 99 2 ga_15
748 97 98 100 2 ga_15
749 99 98 100 2 ga_15
750 98 99 101 2 ga_15
751 97 102 103 2 ga_30
752 97 102 104 2 ga_19
753 103 102 104 2 ga_33
754 102 104 105 2 ga_32
755 102 104 106 2 ga_31
756 105 104 106 2 ga_18
757 104 106 107 2 ga_13
758 104 106 116 2 ga_13
759 107 106 116 2 ga_13
760 106 107 108 2 ga_15
761 107 108 109 2 ga_37
762 107 108 110 2 ga_37
763 109 108 110 2 ga_7
764 108 109 112 2 ga_7
765 108 110 111 2 ga_36
766 108 110 114 2 ga_7
767 111 110 114 2 ga_36
768 109 112 113 2 ga_36
769 109 112 114 2 ga_7
770 113 112 114 2 ga_36
771 110 114 112 2 ga_7
772 110 114 115 2 ga_36
773 112 114 115 2 ga_36
774 106 116 117 2 ga_30
775 106 116 118 2 ga_19
776 117 116 118 2 ga_33
777 116 118 119 2 ga_32
778 116 118 120 2 ga_31
779 119 118 120 2 ga_18
780 118 120 121 2 ga_13
781 118 120 124 2 ga_13
782 121 120 124 2 ga_13
783 120 121 122 2 ga_15
784 120 121 123 2 ga_15
785 122 121 123 2 ga_15
786 120 124 125 2 ga_30
787 120 124 126 2 ga_19
788 125 124 126 2 ga_33
789 124 126 127 2 ga_32
790 124 126 128 2 ga_31
791 127 126 128 2 ga_18
792 126 128 129 2 ga_13
793 126 128 132 2 ga_13
794 129 128 132 2 ga_13
795 128 129 130 2 ga_16
796 129 130 131 2 ga_3
797 128 132 133 2 ga_30
798 128 132 134 2 ga_19
799 133 132 134 2 ga_33
800 132 134 135 2 ga_32
801 132 134 136 2 ga_31
802 135 134 136 2 ga_18
803 134 136 137 2 ga_13
804 136 137 138 2 ga_30
805 136 137 139 2 ga_19
806 138 137 139 2 ga_33
807 137 139 140 2 ga_32
808 137 139 141 2 ga_31
809 140 139 141 2 ga_18
810 139 141 142 2 ga_13
811 139 141 143 2 ga_13
812 142 141 143 2 ga_13
813 141 143 144 2 ga_30
814 141 143 145 2 ga_19
815 144 143 145 2 ga_33
816 143 145 146 2 ga_31
817 143 145 149 2 ga_31
818 146 145 149 2 ga_21
819 145 146 147 2 ga_13
820 145 146 150 2 ga_13
821 147 146 150 2 ga_13
822 146 147 148 2 ga_13
823 147 148 149 2 ga_13
824 145 149 148 2 ga_13
825 146 150 151 2 ga_22
826 146 150 152 2 ga_22
827 151 150 152 2 ga_38
829 [ dihedrals ]
830 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
831 2 1 5 14 1 gd_39
832 1 5 6 7 1 gd_34
833 1 5 14 16 1 gd_40
834 5 6 7 8 1 gd_34
835 6 7 8 9 1 gd_34
836 7 8 9 10 1 gd_34
837 8 9 10 11 1 gd_29
838 5 14 16 18 1 gd_14
839 14 16 18 22 1 gd_39
840 16 18 19 20 1 gd_34
841 16 18 22 24 1 gd_40
842 18 19 20 21 1 gd_23
843 18 22 24 26 1 gd_14
844 22 24 26 27 1 gd_39
845 24 26 27 29 1 gd_40
846 26 27 29 31 1 gd_14
847 27 29 31 45 1 gd_39
848 29 31 32 33 1 gd_34
849 29 31 45 47 1 gd_40
850 31 32 33 34 1 gd_40
851 38 42 43 44 1 gd_11
852 31 45 47 49 1 gd_14
853 45 47 49 54 1 gd_39
854 47 49 50 51 1 gd_34
855 47 49 54 56 1 gd_40
856 49 50 51 52 1 gd_40
857 49 54 56 58 1 gd_14
858 54 56 58 60 1 gd_39
859 56 58 60 62 1 gd_40
860 58 60 62 63 1 gd_14
861 60 62 63 67 1 gd_39
862 63 62 66 65 1 gd_39
863 62 63 64 65 1 gd_34
864 62 63 67 69 1 gd_40
865 63 64 65 66 1 gd_34
866 64 65 66 62 1 gd_34
867 63 67 69 71 1 gd_14
868 67 69 71 84 1 gd_39
869 69 71 72 73 1 gd_34
870 69 71 84 86 1 gd_40
871 71 72 73 74 1 gd_40
872 71 84 86 88 1 gd_14
873 84 86 88 93 1 gd_39
874 86 88 89 90 1 gd_34
875 86 88 93 95 1 gd_40
876 88 89 90 91 1 gd_23
877 88 93 95 97 1 gd_14
878 93 95 97 102 1 gd_39
879 95 97 98 99 1 gd_34
880 95 97 102 104 1 gd_40
881 97 98 99 101 1 gd_34
882 97 102 104 106 1 gd_14
883 102 104 106 116 1 gd_39
884 104 106 107 108 1 gd_34
885 104 106 116 118 1 gd_40
886 106 107 108 109 1 gd_40
887 106 116 118 120 1 gd_14
888 116 118 120 124 1 gd_39
889 118 120 121 122 1 gd_34
890 118 120 124 126 1 gd_40
891 120 124 126 128 1 gd_14
892 124 126 128 132 1 gd_39
893 126 128 129 130 1 gd_34
894 126 128 132 134 1 gd_40
895 128 129 130 131 1 gd_26
896 128 132 134 136 1 gd_14
897 132 134 136 137 1 gd_39
898 134 136 137 139 1 gd_40
899 136 137 139 141 1 gd_14
900 137 139 141 143 1 gd_39
901 139 141 143 145 1 gd_40
902 141 143 145 146 1 gd_14
903 143 145 146 150 1 gd_39
904 146 145 149 148 1 gd_39
905 145 146 147 148 1 gd_34
906 145 146 150 152 1 gd_40
907 146 147 148 149 1 gd_34
908 147 148 149 145 1 gd_34
910 [ dihedrals ]
911 ; ai aj ak al funct c0 c1 c2 c3
912 5 1 14 6 2 gi_2
913 14 5 16 15 2 gi_1
914 16 14 18 17 2 gi_1
915 18 16 22 19 2 gi_2
916 22 18 24 23 2 gi_1
917 24 22 26 25 2 gi_1
918 27 26 29 28 2 gi_1
919 29 27 31 30 2 gi_1
920 31 29 45 32 2 gi_2
921 32 36 34 33 2 gi_1
922 33 34 38 42 2 gi_1
923 33 36 40 42 2 gi_1
924 34 33 38 35 2 gi_1
925 34 33 36 40 2 gi_1
926 34 38 42 40 2 gi_1
927 36 33 40 37 2 gi_1
928 36 33 34 38 2 gi_1
929 36 40 42 38 2 gi_1
930 38 42 34 39 2 gi_1
931 40 42 36 41 2 gi_1
932 42 38 40 43 2 gi_1
933 45 31 47 46 2 gi_1
934 47 45 49 48 2 gi_1
935 49 47 54 50 2 gi_2
936 50 53 52 51 2 gi_1
937 54 49 56 55 2 gi_1
938 56 54 58 57 2 gi_1
939 58 56 60 59 2 gi_2
940 60 58 62 61 2 gi_1
941 62 60 63 66 2 gi_1
942 63 62 67 64 2 gi_2
943 67 63 69 68 2 gi_1
944 69 67 71 70 2 gi_1
945 71 69 84 72 2 gi_2
946 72 76 74 73 2 gi_1
947 73 74 78 82 2 gi_1
948 73 76 80 82 2 gi_1
949 74 73 78 75 2 gi_1
950 74 73 76 80 2 gi_1
951 74 78 82 80 2 gi_1
952 76 73 80 77 2 gi_1
953 76 73 74 78 2 gi_1
954 76 80 82 78 2 gi_1
955 78 82 74 79 2 gi_1
956 80 82 76 81 2 gi_1
957 82 78 80 83 2 gi_1
958 84 71 86 85 2 gi_1
959 86 84 88 87 2 gi_1
960 88 86 93 89 2 gi_2
961 88 92 90 89 2 gi_2
962 93 88 95 94 2 gi_1
963 95 93 97 96 2 gi_1
964 97 95 102 98 2 gi_2
965 97 100 99 98 2 gi_2
966 102 97 104 103 2 gi_1
967 104 102 106 105 2 gi_1
968 106 104 116 107 2 gi_2
969 107 110 109 108 2 gi_1
970 108 110 114 112 2 gi_1
971 108 109 112 114 2 gi_1
972 109 112 114 110 2 gi_1
973 109 108 110 114 2 gi_1
974 110 108 114 111 2 gi_1
975 110 108 109 112 2 gi_1
976 112 109 114 113 2 gi_1
977 114 110 112 115 2 gi_1
978 116 106 118 117 2 gi_1
979 118 116 120 119 2 gi_1
980 120 118 124 121 2 gi_2
981 120 122 123 121 2 gi_2
982 124 120 126 125 2 gi_1
983 126 124 128 127 2 gi_1
984 128 126 132 129 2 gi_2
985 132 128 134 133 2 gi_1
986 134 132 136 135 2 gi_1
987 137 136 139 138 2 gi_1
988 139 137 141 140 2 gi_1
989 141 139 143 142 2 gi_2
990 143 141 145 144 2 gi_1
991 145 143 146 149 2 gi_1
992 146 145 150 147 2 gi_2
993 150 146 152 151 2 gi_1
995 ; Include Position restraint file
996 #ifdef POSRES
997 #include "posre.itp"
998 #endif
1000 ; Include water topology
1001 #include "gromos53a6.ff/spc.itp"
1003 #ifdef POSRES_WATER
1004 ; Position restraint for each water oxygen
1005 [ position_restraints ]
1006 ; i funct fcx fcy fcz
1007 1 1 1000 1000 1000
1008 #endif
1010 ; Include topology for ions
1011 #include "gromos53a6.ff/ions.itp"
1013 [ system ]
1014 ; Name
1015 Protein (fourth fragment of regressiontests/complex/aminoacids.gro)
1017 [ molecules ]
1018 ; Compound #mols
1019 Protein 1
1020 ]]></String>
1021 </File>
1022 </OutputFiles>
1023 </ReferenceData>