[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos43a1_Pdb2gmxTest_ProducesMatchingTopology_9.xml
| blob | 6653723960cc82da08b85db0256cd8bd3b2737c5 |
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 (second fragment of regressiontests/complex/aminoacids.gro)</String>
8 <Int Name="Number of atoms">202</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 "gromos43a1.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 18 THR rtp THR q +1.0
33 1 NL 18 THR N 1 0.129 14.0067
34 2 H 18 THR H1 1 0.248 1.008
35 3 H 18 THR H2 1 0.248 1.008
36 4 H 18 THR H3 1 0.248 1.008
37 5 CH1 18 THR CA 2 0.127 13.019
38 6 CH1 18 THR CB 3 0.15 13.019
39 7 OA 18 THR OG1 3 -0.548 15.9994
40 8 H 18 THR HG1 3 0.398 1.008
41 9 CH3 18 THR CG2 4 0 15.035
42 10 C 18 THR C 5 0.38 12.011
43 11 O 18 THR O 5 -0.38 15.9994 ; qtot 1
44 ; residue 19 VAL rtp VAL q 0.0
45 12 N 19 VAL N 6 -0.28 14.0067
46 13 H 19 VAL H 6 0.28 1.008
47 14 CH1 19 VAL CA 7 0 13.019
48 15 CH1 19 VAL CB 7 0 13.019
49 16 CH3 19 VAL CG1 7 0 15.035
50 17 CH3 19 VAL CG2 7 0 15.035
51 18 C 19 VAL C 8 0.38 12.011
52 19 O 19 VAL O 8 -0.38 15.9994 ; qtot 1
53 ; residue 20 TRP rtp TRP q 0.0
54 20 N 20 TRP N 9 -0.28 14.0067
55 21 H 20 TRP H 9 0.28 1.008
56 22 CH1 20 TRP CA 10 0 13.019
57 23 CH2 20 TRP CB 10 0 14.027
58 24 C 20 TRP CG 11 -0.14 12.011
59 25 C 20 TRP CD1 11 -0.1 12.011
60 26 HC 20 TRP HD1 11 0.1 1.008
61 27 C 20 TRP CD2 11 0 12.011
62 28 NR 20 TRP NE1 11 -0.05 14.0067
63 29 H 20 TRP HE1 11 0.19 1.008
64 30 C 20 TRP CE2 11 0 12.011
65 31 C 20 TRP CE3 12 -0.1 12.011
66 32 HC 20 TRP HE3 12 0.1 1.008
67 33 C 20 TRP CZ2 13 -0.1 12.011
68 34 HC 20 TRP HZ2 13 0.1 1.008
69 35 C 20 TRP CZ3 14 -0.1 12.011
70 36 HC 20 TRP HZ3 14 0.1 1.008
71 37 C 20 TRP CH2 15 -0.1 12.011
72 38 HC 20 TRP HH2 15 0.1 1.008
73 39 C 20 TRP C 16 0.38 12.011
74 40 O 20 TRP O 16 -0.38 15.9994 ; qtot 1
75 ; residue 21 TYR rtp TYR q 0.0
76 41 N 21 TYR N 17 -0.28 14.0067
77 42 H 21 TYR H 17 0.28 1.008
78 43 CH1 21 TYR CA 18 0 13.019
79 44 CH2 21 TYR CB 18 0 14.027
80 45 C 21 TYR CG 18 0 12.011
81 46 C 21 TYR CD1 19 -0.1 12.011
82 47 HC 21 TYR HD1 19 0.1 1.008
83 48 C 21 TYR CD2 20 -0.1 12.011
84 49 HC 21 TYR HD2 20 0.1 1.008
85 50 C 21 TYR CE1 21 -0.1 12.011
86 51 HC 21 TYR HE1 21 0.1 1.008
87 52 C 21 TYR CE2 22 -0.1 12.011
88 53 HC 21 TYR HE2 22 0.1 1.008
89 54 C 21 TYR CZ 23 0.15 12.011
90 55 OA 21 TYR OH 23 -0.548 15.9994
91 56 H 21 TYR HH 23 0.398 1.008
92 57 C 21 TYR C 24 0.38 12.011
93 58 O 21 TYR O 24 -0.38 15.9994 ; qtot 1
94 ; residue 22 LYS rtp LYSH q +1.0
95 59 N 22 LYS N 25 -0.28 14.0067
96 60 H 22 LYS H 25 0.28 1.008
97 61 CH1 22 LYS CA 26 0 13.019
98 62 CH2 22 LYS CB 26 0 14.027
99 63 CH2 22 LYS CG 27 0 14.027
100 64 CH2 22 LYS CD 27 0 14.027
101 65 CH2 22 LYS CE 28 0.127 14.027
102 66 NL 22 LYS NZ 28 0.129 14.0067
103 67 H 22 LYS HZ1 28 0.248 1.008
104 68 H 22 LYS HZ2 28 0.248 1.008
105 69 H 22 LYS HZ3 28 0.248 1.008
106 70 C 22 LYS C 29 0.38 12.011
107 71 O 22 LYS O 29 -0.38 15.9994 ; qtot 2
108 ; residue 23 GLU rtp GLU q -1.0
109 72 N 23 GLU N 30 -0.28 14.0067
110 73 H 23 GLU H 30 0.28 1.008
111 74 CH1 23 GLU CA 31 0 13.019
112 75 CH2 23 GLU CB 31 0 14.027
113 76 CH2 23 GLU CG 31 0 14.027
114 77 C 23 GLU CD 32 0.27 12.011
115 78 OM 23 GLU OE1 32 -0.635 15.9994
116 79 OM 23 GLU OE2 32 -0.635 15.9994
117 80 C 23 GLU C 33 0.38 12.011
118 81 O 23 GLU O 33 -0.38 15.9994 ; qtot 1
119 ; residue 24 TRP rtp TRP q 0.0
120 82 N 24 TRP N 34 -0.28 14.0067
121 83 H 24 TRP H 34 0.28 1.008
122 84 CH1 24 TRP CA 35 0 13.019
123 85 CH2 24 TRP CB 35 0 14.027
124 86 C 24 TRP CG 36 -0.14 12.011
125 87 C 24 TRP CD1 36 -0.1 12.011
126 88 HC 24 TRP HD1 36 0.1 1.008
127 89 C 24 TRP CD2 36 0 12.011
128 90 NR 24 TRP NE1 36 -0.05 14.0067
129 91 H 24 TRP HE1 36 0.19 1.008
130 92 C 24 TRP CE2 36 0 12.011
131 93 C 24 TRP CE3 37 -0.1 12.011
132 94 HC 24 TRP HE3 37 0.1 1.008
133 95 C 24 TRP CZ2 38 -0.1 12.011
134 96 HC 24 TRP HZ2 38 0.1 1.008
135 97 C 24 TRP CZ3 39 -0.1 12.011
136 98 HC 24 TRP HZ3 39 0.1 1.008
137 99 C 24 TRP CH2 40 -0.1 12.011
138 100 HC 24 TRP HH2 40 0.1 1.008
139 101 C 24 TRP C 41 0.38 12.011
140 102 O 24 TRP O 41 -0.38 15.9994 ; qtot 1
141 ; residue 25 PRO rtp PRO q 0.0
142 103 N 25 PRO N 42 0 14.0067
143 104 CH1 25 PRO CA 43 0 13.019
144 105 CH2 25 PRO CB 43 0 14.027
145 106 CH2 25 PRO CG 44 0 14.027
146 107 CH2 25 PRO CD 44 0 14.027
147 108 C 25 PRO C 45 0.38 12.011
148 109 O 25 PRO O 45 -0.38 15.9994 ; qtot 1
149 ; residue 26 PRO rtp PRO q 0.0
150 110 N 26 PRO N 46 0 14.0067
151 111 CH1 26 PRO CA 47 0 13.019
152 112 CH2 26 PRO CB 47 0 14.027
153 113 CH2 26 PRO CG 48 0 14.027
154 114 CH2 26 PRO CD 48 0 14.027
155 115 C 26 PRO C 49 0.38 12.011
156 116 O 26 PRO O 49 -0.38 15.9994 ; qtot 1
157 ; residue 27 CYS rtp CYSH q 0.0
158 117 N 27 CYS N 50 -0.28 14.0067
159 118 H 27 CYS H 50 0.28 1.008
160 119 CH1 27 CYS CA 51 0 13.019
161 120 CH2 27 CYS CB 51 0 14.027
162 121 S 27 CYS SG 52 -0.064 32.06
163 122 H 27 CYS HG 52 0.064 1.008
164 123 C 27 CYS C 53 0.38 12.011
165 124 O 27 CYS O 53 -0.38 15.9994 ; qtot 1
166 ; residue 28 ARG rtp ARG q +1.0
167 125 N 28 ARG N 54 -0.28 14.0067
168 126 H 28 ARG H 54 0.28 1.008
169 127 CH1 28 ARG CA 55 0 13.019
170 128 CH2 28 ARG CB 55 0 14.027
171 129 CH2 28 ARG CG 55 0 14.027
172 130 CH2 28 ARG CD 56 0.09 14.027
173 131 NE 28 ARG NE 56 -0.11 14.0067
174 132 H 28 ARG HE 56 0.24 1.008
175 133 C 28 ARG CZ 56 0.34 12.011
176 134 NZ 28 ARG NH1 56 -0.26 14.0067
177 135 H 28 ARG HH11 56 0.24 1.008
178 136 H 28 ARG HH12 56 0.24 1.008
179 137 NZ 28 ARG NH2 56 -0.26 14.0067
180 138 H 28 ARG HH21 56 0.24 1.008
181 139 H 28 ARG HH22 56 0.24 1.008
182 140 C 28 ARG C 57 0.38 12.011
183 141 O 28 ARG O 57 -0.38 15.9994 ; qtot 2
184 ; residue 29 HIS rtp HISB q 0.0
185 142 N 29 HIS N 58 -0.28 14.0067
186 143 H 29 HIS H 58 0.28 1.008
187 144 CH1 29 HIS CA 59 0 13.019
188 145 CH2 29 HIS CB 59 0 14.027
189 146 C 29 HIS CG 60 0.13 12.011
190 147 NR 29 HIS ND1 60 -0.58 14.0067
191 148 CR1 29 HIS CD2 60 0 13.019
192 149 CR1 29 HIS CE1 60 0.26 13.019
193 150 NR 29 HIS NE2 60 0 14.0067
194 151 H 29 HIS HE2 60 0.19 1.008
195 152 C 29 HIS C 61 0.38 12.011
196 153 O 29 HIS O 61 -0.38 15.9994 ; qtot 2
197 ; residue 30 ASN rtp ASN q 0.0
198 154 N 30 ASN N 62 -0.28 14.0067
199 155 H 30 ASN H 62 0.28 1.008
200 156 CH1 30 ASN CA 63 0 13.019
201 157 CH2 30 ASN CB 63 0 14.027
202 158 C 30 ASN CG 64 0.38 12.011
203 159 O 30 ASN OD1 64 -0.38 15.9994
204 160 NT 30 ASN ND2 65 -0.83 14.0067
205 161 H 30 ASN HD21 65 0.415 1.008
206 162 H 30 ASN HD22 65 0.415 1.008
207 163 C 30 ASN C 66 0.38 12.011
208 164 O 30 ASN O 66 -0.38 15.9994 ; qtot 2
209 ; residue 31 SER rtp SER q 0.0
210 165 N 31 SER N 67 -0.28 14.0067
211 166 H 31 SER H 67 0.28 1.008
212 167 CH1 31 SER CA 68 0 13.019
213 168 CH2 31 SER CB 69 0.15 14.027
214 169 OA 31 SER OG 69 -0.548 15.9994
215 170 H 31 SER HG 69 0.398 1.008
216 171 C 31 SER C 70 0.38 12.011
217 172 O 31 SER O 70 -0.38 15.9994 ; qtot 2
218 ; residue 32 HIS rtp HISB q 0.0
219 173 N 32 HIS N 71 -0.28 14.0067
220 174 H 32 HIS H 71 0.28 1.008
221 175 CH1 32 HIS CA 72 0 13.019
222 176 CH2 32 HIS CB 72 0 14.027
223 177 C 32 HIS CG 73 0.13 12.011
224 178 NR 32 HIS ND1 73 -0.58 14.0067
225 179 CR1 32 HIS CD2 73 0 13.019
226 180 CR1 32 HIS CE1 73 0.26 13.019
227 181 NR 32 HIS NE2 73 0 14.0067
228 182 H 32 HIS HE2 73 0.19 1.008
229 183 C 32 HIS C 74 0.38 12.011
230 184 O 32 HIS O 74 -0.38 15.9994 ; qtot 2
231 ; residue 33 PHE rtp PHE q -1.0
232 185 N 33 PHE N 75 -0.28 14.0067
233 186 H 33 PHE H 75 0.28 1.008
234 187 CH1 33 PHE CA 76 0 13.019
235 188 CH2 33 PHE CB 76 0 14.027
236 189 C 33 PHE CG 76 0 12.011
237 190 C 33 PHE CD1 77 -0.1 12.011
238 191 HC 33 PHE HD1 77 0.1 1.008
239 192 C 33 PHE CD2 78 -0.1 12.011
240 193 HC 33 PHE HD2 78 0.1 1.008
241 194 C 33 PHE CE1 79 -0.1 12.011
242 195 HC 33 PHE HE1 79 0.1 1.008
243 196 C 33 PHE CE2 80 -0.1 12.011
244 197 HC 33 PHE HE2 80 0.1 1.008
245 198 C 33 PHE CZ 81 -0.1 12.011
246 199 HC 33 PHE HZ 81 0.1 1.008
247 200 C 33 PHE C 82 0.27 12.011
248 201 OM 33 PHE O1 82 -0.635 15.9994
249 202 OM 33 PHE O2 82 -0.635 15.9994 ; qtot 1
251 [ bonds ]
252 ; ai aj funct c0 c1 c2 c3
253 1 2 2 gb_2
254 1 3 2 gb_2
255 1 4 2 gb_2
256 1 5 2 gb_20
257 5 6 2 gb_26
258 5 10 2 gb_26
259 6 7 2 gb_17
260 6 9 2 gb_26
261 7 8 2 gb_1
262 10 11 2 gb_4
263 10 12 2 gb_9
264 12 13 2 gb_2
265 12 14 2 gb_20
266 14 15 2 gb_26
267 14 18 2 gb_26
268 15 16 2 gb_26
269 15 17 2 gb_26
270 18 19 2 gb_4
271 18 20 2 gb_9
272 20 21 2 gb_2
273 20 22 2 gb_20
274 22 23 2 gb_26
275 22 39 2 gb_26
276 23 24 2 gb_26
277 24 25 2 gb_9
278 24 27 2 gb_15
279 25 26 2 gb_3
280 25 28 2 gb_9
281 27 30 2 gb_15
282 27 31 2 gb_15
283 28 29 2 gb_2
284 28 30 2 gb_9
285 30 33 2 gb_15
286 31 32 2 gb_3
287 31 35 2 gb_15
288 33 34 2 gb_3
289 33 37 2 gb_15
290 35 36 2 gb_3
291 35 37 2 gb_15
292 37 38 2 gb_3
293 39 40 2 gb_4
294 39 41 2 gb_9
295 41 42 2 gb_2
296 41 43 2 gb_20
297 43 44 2 gb_26
298 43 57 2 gb_26
299 44 45 2 gb_26
300 45 46 2 gb_15
301 45 48 2 gb_15
302 46 47 2 gb_3
303 46 50 2 gb_15
304 48 49 2 gb_3
305 48 52 2 gb_15
306 50 51 2 gb_3
307 50 54 2 gb_15
308 52 53 2 gb_3
309 52 54 2 gb_15
310 54 55 2 gb_12
311 55 56 2 gb_1
312 57 58 2 gb_4
313 57 59 2 gb_9
314 59 60 2 gb_2
315 59 61 2 gb_20
316 61 62 2 gb_26
317 61 70 2 gb_26
318 62 63 2 gb_26
319 63 64 2 gb_26
320 64 65 2 gb_26
321 65 66 2 gb_20
322 66 67 2 gb_2
323 66 68 2 gb_2
324 66 69 2 gb_2
325 70 71 2 gb_4
326 70 72 2 gb_9
327 72 73 2 gb_2
328 72 74 2 gb_20
329 74 75 2 gb_26
330 74 80 2 gb_26
331 75 76 2 gb_26
332 76 77 2 gb_26
333 77 78 2 gb_5
334 77 79 2 gb_5
335 80 81 2 gb_4
336 80 82 2 gb_9
337 82 83 2 gb_2
338 82 84 2 gb_20
339 84 85 2 gb_26
340 84 101 2 gb_26
341 85 86 2 gb_26
342 86 87 2 gb_9
343 86 89 2 gb_15
344 87 88 2 gb_3
345 87 90 2 gb_9
346 89 92 2 gb_15
347 89 93 2 gb_15
348 90 91 2 gb_2
349 90 92 2 gb_9
350 92 95 2 gb_15
351 93 94 2 gb_3
352 93 97 2 gb_15
353 95 96 2 gb_3
354 95 99 2 gb_15
355 97 98 2 gb_3
356 97 99 2 gb_15
357 99 100 2 gb_3
358 101 102 2 gb_4
359 101 103 2 gb_9
360 103 104 2 gb_20
361 103 107 2 gb_20
362 104 105 2 gb_26
363 104 108 2 gb_26
364 105 106 2 gb_26
365 106 107 2 gb_26
366 108 109 2 gb_4
367 108 110 2 gb_9
368 110 111 2 gb_20
369 110 114 2 gb_20
370 111 112 2 gb_26
371 111 115 2 gb_26
372 112 113 2 gb_26
373 113 114 2 gb_26
374 115 116 2 gb_4
375 115 117 2 gb_9
376 117 118 2 gb_2
377 117 119 2 gb_20
378 119 120 2 gb_26
379 119 123 2 gb_26
380 120 121 2 gb_30
381 121 122 2 gb_7
382 123 124 2 gb_4
383 123 125 2 gb_9
384 125 126 2 gb_2
385 125 127 2 gb_20
386 127 128 2 gb_26
387 127 140 2 gb_26
388 128 129 2 gb_26
389 129 130 2 gb_26
390 130 131 2 gb_20
391 131 132 2 gb_2
392 131 133 2 gb_10
393 133 134 2 gb_10
394 133 137 2 gb_10
395 134 135 2 gb_2
396 134 136 2 gb_2
397 137 138 2 gb_2
398 137 139 2 gb_2
399 140 141 2 gb_4
400 140 142 2 gb_9
401 142 143 2 gb_2
402 142 144 2 gb_20
403 144 145 2 gb_26
404 144 152 2 gb_26
405 145 146 2 gb_26
406 146 147 2 gb_9
407 146 148 2 gb_9
408 147 149 2 gb_9
409 148 150 2 gb_9
410 149 150 2 gb_9
411 150 151 2 gb_2
412 152 153 2 gb_4
413 152 154 2 gb_9
414 154 155 2 gb_2
415 154 156 2 gb_20
416 156 157 2 gb_26
417 156 163 2 gb_26
418 157 158 2 gb_26
419 158 159 2 gb_4
420 158 160 2 gb_8
421 160 161 2 gb_2
422 160 162 2 gb_2
423 163 164 2 gb_4
424 163 165 2 gb_9
425 165 166 2 gb_2
426 165 167 2 gb_20
427 167 168 2 gb_26
428 167 171 2 gb_26
429 168 169 2 gb_17
430 169 170 2 gb_1
431 171 172 2 gb_4
432 171 173 2 gb_9
433 173 174 2 gb_2
434 173 175 2 gb_20
435 175 176 2 gb_26
436 175 183 2 gb_26
437 176 177 2 gb_26
438 177 178 2 gb_9
439 177 179 2 gb_9
440 178 180 2 gb_9
441 179 181 2 gb_9
442 180 181 2 gb_9
443 181 182 2 gb_2
444 183 184 2 gb_4
445 183 185 2 gb_9
446 185 186 2 gb_2
447 185 187 2 gb_20
448 187 188 2 gb_26
449 187 200 2 gb_26
450 188 189 2 gb_26
451 189 190 2 gb_15
452 189 192 2 gb_15
453 190 191 2 gb_3
454 190 194 2 gb_15
455 192 193 2 gb_3
456 192 196 2 gb_15
457 194 195 2 gb_3
458 194 198 2 gb_15
459 196 197 2 gb_3
460 196 198 2 gb_15
461 198 199 2 gb_3
462 200 201 2 gb_5
463 200 202 2 gb_5
465 [ pairs ]
466 ; ai aj funct c0 c1 c2 c3
467 1 7 1
468 1 9 1
469 1 11 1
470 1 12 1
471 2 6 1
472 2 10 1
473 3 6 1
474 3 10 1
475 4 6 1
476 4 10 1
477 5 8 1
478 5 13 1
479 5 14 1
480 6 11 1
481 6 12 1
482 7 10 1
483 8 9 1
484 9 10 1
485 10 15 1
486 10 18 1
487 11 13 1
488 11 14 1
489 12 16 1
490 12 17 1
491 12 19 1
492 12 20 1
493 13 15 1
494 13 18 1
495 14 21 1
496 14 22 1
497 15 19 1
498 15 20 1
499 16 18 1
500 17 18 1
501 18 23 1
502 18 39 1
503 19 21 1
504 19 22 1
505 20 24 1
506 20 40 1
507 20 41 1
508 21 23 1
509 21 39 1
510 22 25 1
511 22 27 1
512 22 42 1
513 22 43 1
514 23 40 1
515 23 41 1
516 24 39 1
517 39 44 1
518 39 57 1
519 40 42 1
520 40 43 1
521 41 45 1
522 41 58 1
523 41 59 1
524 42 44 1
525 42 57 1
526 43 46 1
527 43 48 1
528 43 60 1
529 43 61 1
530 44 58 1
531 44 59 1
532 45 57 1
533 50 56 1
534 52 56 1
535 57 62 1
536 57 70 1
537 58 60 1
538 58 61 1
539 59 63 1
540 59 71 1
541 59 72 1
542 60 62 1
543 60 70 1
544 61 64 1
545 61 73 1
546 61 74 1
547 62 65 1
548 62 71 1
549 62 72 1
550 63 66 1
551 63 70 1
552 64 67 1
553 64 68 1
554 64 69 1
555 70 75 1
556 70 80 1
557 71 73 1
558 71 74 1
559 72 76 1
560 72 81 1
561 72 82 1
562 73 75 1
563 73 80 1
564 74 77 1
565 74 83 1
566 74 84 1
567 75 78 1
568 75 79 1
569 75 81 1
570 75 82 1
571 76 80 1
572 80 85 1
573 80 101 1
574 81 83 1
575 81 84 1
576 82 86 1
577 82 102 1
578 82 103 1
579 83 85 1
580 83 101 1
581 84 87 1
582 84 89 1
583 84 104 1
584 84 107 1
585 85 102 1
586 85 103 1
587 86 101 1
588 101 105 1
589 101 106 1
590 101 108 1
591 102 104 1
592 102 107 1
593 103 109 1
594 103 110 1
595 104 111 1
596 104 114 1
597 105 109 1
598 105 110 1
599 106 108 1
600 107 108 1
601 108 112 1
602 108 113 1
603 108 115 1
604 109 111 1
605 109 114 1
606 110 116 1
607 110 117 1
608 111 118 1
609 111 119 1
610 112 116 1
611 112 117 1
612 113 115 1
613 114 115 1
614 115 120 1
615 115 123 1
616 116 118 1
617 116 119 1
618 117 121 1
619 117 124 1
620 117 125 1
621 118 120 1
622 118 123 1
623 119 122 1
624 119 126 1
625 119 127 1
626 120 124 1
627 120 125 1
628 121 123 1
629 123 128 1
630 123 140 1
631 124 126 1
632 124 127 1
633 125 129 1
634 125 141 1
635 125 142 1
636 126 128 1
637 126 140 1
638 127 130 1
639 127 143 1
640 127 144 1
641 128 131 1
642 128 141 1
643 128 142 1
644 129 132 1
645 129 133 1
646 129 140 1
647 130 134 1
648 130 137 1
649 131 135 1
650 131 136 1
651 131 138 1
652 131 139 1
653 132 134 1
654 132 137 1
655 134 138 1
656 134 139 1
657 135 137 1
658 136 137 1
659 140 145 1
660 140 152 1
661 141 143 1
662 141 144 1
663 142 146 1
664 142 153 1
665 142 154 1
666 143 145 1
667 143 152 1
668 144 147 1
669 144 148 1
670 144 155 1
671 144 156 1
672 145 153 1
673 145 154 1
674 146 152 1
675 152 157 1
676 152 163 1
677 153 155 1
678 153 156 1
679 154 158 1
680 154 164 1
681 154 165 1
682 155 157 1
683 155 163 1
684 156 159 1
685 156 160 1
686 156 166 1
687 156 167 1
688 157 161 1
689 157 162 1
690 157 164 1
691 157 165 1
692 158 163 1
693 159 161 1
694 159 162 1
695 163 168 1
696 163 171 1
697 164 166 1
698 164 167 1
699 165 169 1
700 165 172 1
701 165 173 1
702 166 168 1
703 166 171 1
704 167 170 1
705 167 174 1
706 167 175 1
707 168 172 1
708 168 173 1
709 169 171 1
710 171 176 1
711 171 183 1
712 172 174 1
713 172 175 1
714 173 177 1
715 173 184 1
716 173 185 1
717 174 176 1
718 174 183 1
719 175 178 1
720 175 179 1
721 175 186 1
722 175 187 1
723 176 184 1
724 176 185 1
725 177 183 1
726 183 188 1
727 183 200 1
728 184 186 1
729 184 187 1
730 185 189 1
731 185 201 1
732 185 202 1
733 186 188 1
734 186 200 1
735 187 190 1
736 187 192 1
737 188 201 1
738 188 202 1
739 189 200 1
741 [ angles ]
742 ; ai aj ak funct c0 c1 c2 c3
743 2 1 3 2 ga_9
744 2 1 4 2 ga_9
745 2 1 5 2 ga_10
746 3 1 4 2 ga_9
747 3 1 5 2 ga_10
748 4 1 5 2 ga_10
749 1 5 6 2 ga_12
750 1 5 10 2 ga_12
751 6 5 10 2 ga_12
752 5 6 7 2 ga_12
753 5 6 9 2 ga_14
754 7 6 9 2 ga_14
755 6 7 8 2 ga_11
756 5 10 11 2 ga_29
757 5 10 12 2 ga_18
758 11 10 12 2 ga_32
759 10 12 13 2 ga_31
760 10 12 14 2 ga_30
761 13 12 14 2 ga_17
762 12 14 15 2 ga_12
763 12 14 18 2 ga_12
764 15 14 18 2 ga_12
765 14 15 16 2 ga_14
766 14 15 17 2 ga_14
767 16 15 17 2 ga_14
768 14 18 19 2 ga_29
769 14 18 20 2 ga_18
770 19 18 20 2 ga_32
771 18 20 21 2 ga_31
772 18 20 22 2 ga_30
773 21 20 22 2 ga_17
774 20 22 23 2 ga_12
775 20 22 39 2 ga_12
776 23 22 39 2 ga_12
777 22 23 24 2 ga_14
778 23 24 25 2 ga_36
779 23 24 27 2 ga_36
780 25 24 27 2 ga_6
781 24 25 26 2 ga_35
782 24 25 28 2 ga_6
783 26 25 28 2 ga_35
784 24 27 30 2 ga_6
785 24 27 31 2 ga_38
786 30 27 31 2 ga_26
787 25 28 29 2 ga_35
788 25 28 30 2 ga_6
789 29 28 30 2 ga_35
790 27 30 28 2 ga_6
791 27 30 33 2 ga_26
792 28 30 33 2 ga_38
793 27 31 32 2 ga_24
794 27 31 35 2 ga_26
795 32 31 35 2 ga_24
796 30 33 34 2 ga_24
797 30 33 37 2 ga_26
798 34 33 37 2 ga_24
799 31 35 36 2 ga_24
800 31 35 37 2 ga_26
801 36 35 37 2 ga_24
802 33 37 35 2 ga_26
803 33 37 38 2 ga_24
804 35 37 38 2 ga_24
805 22 39 40 2 ga_29
806 22 39 41 2 ga_18
807 40 39 41 2 ga_32
808 39 41 42 2 ga_31
809 39 41 43 2 ga_30
810 42 41 43 2 ga_17
811 41 43 44 2 ga_12
812 41 43 57 2 ga_12
813 44 43 57 2 ga_12
814 43 44 45 2 ga_14
815 44 45 46 2 ga_26
816 44 45 48 2 ga_26
817 46 45 48 2 ga_26
818 45 46 47 2 ga_24
819 45 46 50 2 ga_26
820 47 46 50 2 ga_24
821 45 48 49 2 ga_24
822 45 48 52 2 ga_26
823 49 48 52 2 ga_24
824 46 50 51 2 ga_24
825 46 50 54 2 ga_26
826 51 50 54 2 ga_24
827 48 52 53 2 ga_24
828 48 52 54 2 ga_26
829 53 52 54 2 ga_24
830 50 54 52 2 ga_26
831 50 54 55 2 ga_26
832 52 54 55 2 ga_26
833 54 55 56 2 ga_11
834 43 57 58 2 ga_29
835 43 57 59 2 ga_18
836 58 57 59 2 ga_32
837 57 59 60 2 ga_31
838 57 59 61 2 ga_30
839 60 59 61 2 ga_17
840 59 61 62 2 ga_12
841 59 61 70 2 ga_12
842 62 61 70 2 ga_12
843 61 62 63 2 ga_14
844 62 63 64 2 ga_14
845 63 64 65 2 ga_14
846 64 65 66 2 ga_14
847 65 66 67 2 ga_10
848 65 66 68 2 ga_10
849 65 66 69 2 ga_10
850 67 66 68 2 ga_9
851 67 66 69 2 ga_9
852 68 66 69 2 ga_9
853 61 70 71 2 ga_29
854 61 70 72 2 ga_18
855 71 70 72 2 ga_32
856 70 72 73 2 ga_31
857 70 72 74 2 ga_30
858 73 72 74 2 ga_17
859 72 74 75 2 ga_12
860 72 74 80 2 ga_12
861 75 74 80 2 ga_12
862 74 75 76 2 ga_14
863 75 76 77 2 ga_14
864 76 77 78 2 ga_21
865 76 77 79 2 ga_21
866 78 77 79 2 ga_37
867 74 80 81 2 ga_29
868 74 80 82 2 ga_18
869 81 80 82 2 ga_32
870 80 82 83 2 ga_31
871 80 82 84 2 ga_30
872 83 82 84 2 ga_17
873 82 84 85 2 ga_12
874 82 84 101 2 ga_12
875 85 84 101 2 ga_12
876 84 85 86 2 ga_14
877 85 86 87 2 ga_36
878 85 86 89 2 ga_36
879 87 86 89 2 ga_6
880 86 87 88 2 ga_35
881 86 87 90 2 ga_6
882 88 87 90 2 ga_35
883 86 89 92 2 ga_6
884 86 89 93 2 ga_38
885 92 89 93 2 ga_26
886 87 90 91 2 ga_35
887 87 90 92 2 ga_6
888 91 90 92 2 ga_35
889 89 92 90 2 ga_6
890 89 92 95 2 ga_26
891 90 92 95 2 ga_38
892 89 93 94 2 ga_24
893 89 93 97 2 ga_26
894 94 93 97 2 ga_24
895 92 95 96 2 ga_24
896 92 95 99 2 ga_26
897 96 95 99 2 ga_24
898 93 97 98 2 ga_24
899 93 97 99 2 ga_26
900 98 97 99 2 ga_24
901 95 99 97 2 ga_26
902 95 99 100 2 ga_24
903 97 99 100 2 ga_24
904 84 101 102 2 ga_29
905 84 101 103 2 ga_18
906 102 101 103 2 ga_32
907 101 103 104 2 ga_30
908 101 103 107 2 ga_30
909 104 103 107 2 ga_20
910 103 104 105 2 ga_12
911 103 104 108 2 ga_12
912 105 104 108 2 ga_12
913 104 105 106 2 ga_12
914 105 106 107 2 ga_12
915 103 107 106 2 ga_12
916 104 108 109 2 ga_29
917 104 108 110 2 ga_18
918 109 108 110 2 ga_32
919 108 110 111 2 ga_30
920 108 110 114 2 ga_30
921 111 110 114 2 ga_20
922 110 111 112 2 ga_12
923 110 111 115 2 ga_12
924 112 111 115 2 ga_12
925 111 112 113 2 ga_12
926 112 113 114 2 ga_12
927 110 114 113 2 ga_12
928 111 115 116 2 ga_29
929 111 115 117 2 ga_18
930 116 115 117 2 ga_32
931 115 117 118 2 ga_31
932 115 117 119 2 ga_30
933 118 117 119 2 ga_17
934 117 119 120 2 ga_12
935 117 119 123 2 ga_12
936 120 119 123 2 ga_12
937 119 120 121 2 ga_15
938 120 121 122 2 ga_2
939 119 123 124 2 ga_29
940 119 123 125 2 ga_18
941 124 123 125 2 ga_32
942 123 125 126 2 ga_31
943 123 125 127 2 ga_30
944 126 125 127 2 ga_17
945 125 127 128 2 ga_12
946 125 127 140 2 ga_12
947 128 127 140 2 ga_12
948 127 128 129 2 ga_14
949 128 129 130 2 ga_14
950 129 130 131 2 ga_12
951 130 131 132 2 ga_19
952 130 131 133 2 ga_32
953 132 131 133 2 ga_22
954 131 133 134 2 ga_27
955 131 133 137 2 ga_27
956 134 133 137 2 ga_27
957 133 134 135 2 ga_22
958 133 134 136 2 ga_22
959 135 134 136 2 ga_23
960 133 137 138 2 ga_22
961 133 137 139 2 ga_22
962 138 137 139 2 ga_23
963 127 140 141 2 ga_29
964 127 140 142 2 ga_18
965 141 140 142 2 ga_32
966 140 142 143 2 ga_31
967 140 142 144 2 ga_30
968 143 142 144 2 ga_17
969 142 144 145 2 ga_12
970 142 144 152 2 ga_12
971 145 144 152 2 ga_12
972 144 145 146 2 ga_14
973 145 146 147 2 ga_36
974 145 146 148 2 ga_36
975 147 146 148 2 ga_6
976 146 147 149 2 ga_6
977 146 148 150 2 ga_6
978 147 149 150 2 ga_6
979 148 150 149 2 ga_6
980 148 150 151 2 ga_35
981 149 150 151 2 ga_35
982 144 152 153 2 ga_29
983 144 152 154 2 ga_18
984 153 152 154 2 ga_32
985 152 154 155 2 ga_31
986 152 154 156 2 ga_30
987 155 154 156 2 ga_17
988 154 156 157 2 ga_12
989 154 156 163 2 ga_12
990 157 156 163 2 ga_12
991 156 157 158 2 ga_14
992 157 158 159 2 ga_29
993 157 158 160 2 ga_18
994 159 158 160 2 ga_32
995 158 160 161 2 ga_22
996 158 160 162 2 ga_22
997 161 160 162 2 ga_23
998 156 163 164 2 ga_29
999 156 163 165 2 ga_18
1000 164 163 165 2 ga_32
1001 163 165 166 2 ga_31
1002 163 165 167 2 ga_30
1003 166 165 167 2 ga_17
1004 165 167 168 2 ga_12
1005 165 167 171 2 ga_12
1006 168 167 171 2 ga_12
1007 167 168 169 2 ga_12
1008 168 169 170 2 ga_11
1009 167 171 172 2 ga_29
1010 167 171 173 2 ga_18
1011 172 171 173 2 ga_32
1012 171 173 174 2 ga_31
1013 171 173 175 2 ga_30
1014 174 173 175 2 ga_17
1015 173 175 176 2 ga_12
1016 173 175 183 2 ga_12
1017 176 175 183 2 ga_12
1018 175 176 177 2 ga_14
1019 176 177 178 2 ga_36
1020 176 177 179 2 ga_36
1021 178 177 179 2 ga_6
1022 177 178 180 2 ga_6
1023 177 179 181 2 ga_6
1024 178 180 181 2 ga_6
1025 179 181 180 2 ga_6
1026 179 181 182 2 ga_35
1027 180 181 182 2 ga_35
1028 175 183 184 2 ga_29
1029 175 183 185 2 ga_18
1030 184 183 185 2 ga_32
1031 183 185 186 2 ga_31
1032 183 185 187 2 ga_30
1033 186 185 187 2 ga_17
1034 185 187 188 2 ga_12
1035 185 187 200 2 ga_12
1036 188 187 200 2 ga_12
1037 187 188 189 2 ga_14
1038 188 189 190 2 ga_26
1039 188 189 192 2 ga_26
1040 190 189 192 2 ga_26
1041 189 190 191 2 ga_24
1042 189 190 194 2 ga_26
1043 191 190 194 2 ga_24
1044 189 192 193 2 ga_24
1045 189 192 196 2 ga_26
1046 193 192 196 2 ga_24
1047 190 194 195 2 ga_24
1048 190 194 198 2 ga_26
1049 195 194 198 2 ga_24
1050 192 196 197 2 ga_24
1051 192 196 198 2 ga_26
1052 197 196 198 2 ga_24
1053 194 198 196 2 ga_26
1054 194 198 199 2 ga_24
1055 196 198 199 2 ga_24
1056 187 200 201 2 ga_21
1057 187 200 202 2 ga_21
1058 201 200 202 2 ga_37
1060 [ dihedrals ]
1061 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
1062 2 1 5 10 1 gd_19
1063 1 5 6 7 1 gd_17
1064 1 5 10 12 1 gd_20
1065 5 6 7 8 1 gd_12
1066 5 10 12 14 1 gd_4
1067 10 12 14 18 1 gd_19
1068 12 14 15 16 1 gd_17
1069 12 14 18 20 1 gd_20
1070 14 18 20 22 1 gd_4
1071 18 20 22 39 1 gd_19
1072 20 22 23 24 1 gd_17
1073 20 22 39 41 1 gd_20
1074 22 23 24 27 1 gd_20
1075 22 39 41 43 1 gd_4
1076 39 41 43 57 1 gd_19
1077 41 43 44 45 1 gd_17
1078 41 43 57 59 1 gd_20
1079 43 44 45 46 1 gd_20
1080 50 54 55 56 1 gd_2
1081 43 57 59 61 1 gd_4
1082 57 59 61 70 1 gd_19
1083 59 61 62 63 1 gd_17
1084 59 61 70 72 1 gd_20
1085 61 62 63 64 1 gd_17
1086 62 63 64 65 1 gd_17
1087 63 64 65 66 1 gd_17
1088 64 65 66 67 1 gd_14
1089 61 70 72 74 1 gd_4
1090 70 72 74 80 1 gd_19
1091 72 74 75 76 1 gd_17
1092 72 74 80 82 1 gd_20
1093 74 75 76 77 1 gd_17
1094 75 76 77 79 1 gd_20
1095 74 80 82 84 1 gd_4
1096 80 82 84 101 1 gd_19
1097 82 84 85 86 1 gd_17
1098 82 84 101 103 1 gd_20
1099 84 85 86 89 1 gd_20
1100 84 101 103 104 1 gd_4
1101 101 103 104 108 1 gd_19
1102 104 103 107 106 1 gd_19
1103 103 104 105 106 1 gd_17
1104 103 104 108 110 1 gd_20
1105 104 105 106 107 1 gd_17
1106 105 106 107 103 1 gd_17
1107 104 108 110 111 1 gd_4
1108 108 110 111 115 1 gd_19
1109 111 110 114 113 1 gd_19
1110 110 111 112 113 1 gd_17
1111 110 111 115 117 1 gd_20
1112 111 112 113 114 1 gd_17
1113 112 113 114 110 1 gd_17
1114 111 115 117 119 1 gd_4
1115 115 117 119 123 1 gd_19
1116 117 119 120 121 1 gd_17
1117 117 119 123 125 1 gd_20
1118 119 120 121 122 1 gd_13
1119 119 123 125 127 1 gd_4
1120 123 125 127 140 1 gd_19
1121 125 127 128 129 1 gd_17
1122 125 127 140 142 1 gd_20
1123 127 128 129 130 1 gd_17
1124 128 129 130 131 1 gd_17
1125 129 130 131 133 1 gd_19
1126 130 131 133 134 1 gd_4
1127 131 133 134 135 1 gd_4
1128 131 133 137 138 1 gd_4
1129 127 140 142 144 1 gd_4
1130 140 142 144 152 1 gd_19
1131 142 144 145 146 1 gd_17
1132 142 144 152 154 1 gd_20
1133 144 145 146 147 1 gd_20
1134 144 152 154 156 1 gd_4
1135 152 154 156 163 1 gd_19
1136 154 156 157 158 1 gd_17
1137 154 156 163 165 1 gd_20
1138 156 157 158 160 1 gd_20
1139 157 158 160 161 1 gd_4
1140 156 163 165 167 1 gd_4
1141 163 165 167 171 1 gd_19
1142 165 167 168 169 1 gd_17
1143 165 167 171 173 1 gd_20
1144 167 168 169 170 1 gd_12
1145 167 171 173 175 1 gd_4
1146 171 173 175 183 1 gd_19
1147 173 175 176 177 1 gd_17
1148 173 175 183 185 1 gd_20
1149 175 176 177 178 1 gd_20
1150 175 183 185 187 1 gd_4
1151 183 185 187 200 1 gd_19
1152 185 187 188 189 1 gd_17
1153 185 187 200 202 1 gd_20
1154 187 188 189 190 1 gd_20
1156 [ dihedrals ]
1157 ; ai aj ak al funct c0 c1 c2 c3
1158 5 1 10 6 2 gi_2
1159 5 9 7 6 2 gi_2
1160 10 5 12 11 2 gi_1
1161 12 10 14 13 2 gi_1
1162 14 12 18 15 2 gi_2
1163 14 16 17 15 2 gi_2
1164 18 14 20 19 2 gi_1
1165 20 18 22 21 2 gi_1
1166 22 20 39 23 2 gi_2
1167 23 27 25 24 2 gi_1
1168 24 31 30 27 2 gi_1
1169 24 27 30 28 2 gi_1
1170 24 25 28 30 2 gi_1
1171 25 24 28 26 2 gi_1
1172 25 28 30 27 2 gi_1
1173 25 24 27 30 2 gi_1
1174 27 24 25 28 2 gi_1
1175 27 30 33 37 2 gi_1
1176 27 31 35 37 2 gi_1
1177 28 25 30 29 2 gi_1
1178 28 33 27 30 2 gi_1
1179 30 27 31 35 2 gi_1
1180 30 33 37 35 2 gi_1
1181 31 27 35 32 2 gi_1
1182 31 27 30 33 2 gi_1
1183 31 35 37 33 2 gi_1
1184 33 30 37 34 2 gi_1
1185 35 31 37 36 2 gi_1
1186 37 33 35 38 2 gi_1
1187 39 22 41 40 2 gi_1
1188 41 39 43 42 2 gi_1
1189 43 41 57 44 2 gi_2
1190 44 48 46 45 2 gi_1
1191 45 46 50 54 2 gi_1
1192 45 48 52 54 2 gi_1
1193 46 45 50 47 2 gi_1
1194 46 45 48 52 2 gi_1
1195 46 50 54 52 2 gi_1
1196 48 45 52 49 2 gi_1
1197 48 45 46 50 2 gi_1
1198 48 52 54 50 2 gi_1
1199 50 54 46 51 2 gi_1
1200 52 54 48 53 2 gi_1
1201 54 50 52 55 2 gi_1
1202 57 43 59 58 2 gi_1
1203 59 57 61 60 2 gi_1
1204 61 59 70 62 2 gi_2
1205 70 61 72 71 2 gi_1
1206 72 70 74 73 2 gi_1
1207 74 72 80 75 2 gi_2
1208 76 79 78 77 2 gi_1
1209 80 74 82 81 2 gi_1
1210 82 80 84 83 2 gi_1
1211 84 82 101 85 2 gi_2
1212 85 89 87 86 2 gi_1
1213 86 93 92 89 2 gi_1
1214 86 89 92 90 2 gi_1
1215 86 87 90 92 2 gi_1
1216 87 86 90 88 2 gi_1
1217 87 90 92 89 2 gi_1
1218 87 86 89 92 2 gi_1
1219 89 86 87 90 2 gi_1
1220 89 92 95 99 2 gi_1
1221 89 93 97 99 2 gi_1
1222 90 87 92 91 2 gi_1
1223 90 95 89 92 2 gi_1
1224 92 89 93 97 2 gi_1
1225 92 95 99 97 2 gi_1
1226 93 89 97 94 2 gi_1
1227 93 89 92 95 2 gi_1
1228 93 97 99 95 2 gi_1
1229 95 92 99 96 2 gi_1
1230 97 93 99 98 2 gi_1
1231 99 95 97 100 2 gi_1
1232 101 84 103 102 2 gi_1
1233 103 101 104 107 2 gi_1
1234 104 103 108 105 2 gi_2
1235 108 104 110 109 2 gi_1
1236 110 108 111 114 2 gi_1
1237 111 110 115 112 2 gi_2
1238 115 111 117 116 2 gi_1
1239 117 115 119 118 2 gi_1
1240 119 117 123 120 2 gi_2
1241 123 119 125 124 2 gi_1
1242 125 123 127 126 2 gi_1
1243 127 125 140 128 2 gi_2
1244 131 130 133 132 2 gi_1
1245 131 137 134 133 2 gi_1
1246 133 136 135 134 2 gi_1
1247 133 139 138 137 2 gi_1
1248 140 127 142 141 2 gi_1
1249 142 140 144 143 2 gi_1
1250 144 142 152 145 2 gi_2
1251 145 148 147 146 2 gi_1
1252 146 148 150 149 2 gi_1
1253 146 147 149 150 2 gi_1
1254 147 149 150 148 2 gi_1
1255 147 146 148 150 2 gi_1
1256 148 146 147 149 2 gi_1
1257 150 148 149 151 2 gi_1
1258 152 144 154 153 2 gi_1
1259 154 152 156 155 2 gi_1
1260 156 154 163 157 2 gi_2
1261 157 160 159 158 2 gi_1
1262 158 162 161 160 2 gi_1
1263 163 156 165 164 2 gi_1
1264 165 163 167 166 2 gi_1
1265 167 165 171 168 2 gi_2
1266 171 167 173 172 2 gi_1
1267 173 171 175 174 2 gi_1
1268 175 173 183 176 2 gi_2
1269 176 179 178 177 2 gi_1
1270 177 179 181 180 2 gi_1
1271 177 178 180 181 2 gi_1
1272 178 180 181 179 2 gi_1
1273 178 177 179 181 2 gi_1
1274 179 177 178 180 2 gi_1
1275 181 179 180 182 2 gi_1
1276 183 175 185 184 2 gi_1
1277 185 183 187 186 2 gi_1
1278 187 185 200 188 2 gi_2
1279 188 192 190 189 2 gi_1
1280 189 190 194 198 2 gi_1
1281 189 192 196 198 2 gi_1
1282 190 189 194 191 2 gi_1
1283 190 189 192 196 2 gi_1
1284 190 194 198 196 2 gi_1
1285 192 189 196 193 2 gi_1
1286 192 189 190 194 2 gi_1
1287 192 196 198 194 2 gi_1
1288 194 198 190 195 2 gi_1
1289 196 198 192 197 2 gi_1
1290 198 194 196 199 2 gi_1
1291 200 187 202 201 2 gi_1
1293 ; Include Position restraint file
1294 #ifdef POSRES
1295 #include "posre.itp"
1296 #endif
1298 ; Include water topology
1299 #include "gromos43a1.ff/spce.itp"
1301 #ifdef POSRES_WATER
1302 ; Position restraint for each water oxygen
1303 [ position_restraints ]
1304 ; i funct fcx fcy fcz
1305 1 1 1000 1000 1000
1306 #endif
1308 ; Include topology for ions
1309 #include "gromos43a1.ff/ions.itp"
1311 [ system ]
1312 ; Name
1313 Protein (second fragment of regressiontests/complex/aminoacids.gro)
1315 [ molecules ]
1316 ; Compound #mols
1317 Protein 1
1318 ]]></String>
1319 </File>
1320 </OutputFiles>
1321 </ReferenceData>