[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos53a6_Pdb2gmxTest_ProducesMatchingTopology_13.xml
| blob | 10a447af21854afca6058743684aa74ab097073c |
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">210</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 18 THR rtp THR q +1.0
33 1 MNH3 18 THR MN1 1 0 8.51535
34 2 MNH3 18 THR MN2 1 0 8.51535
35 3 NL 18 THR N 1 0.129 0
36 4 H 18 THR H1 1 0.248 0
37 5 H 18 THR H2 1 0.248 0
38 6 H 18 THR H3 1 0.248 0
39 7 CH1 18 THR CA 2 0.127 13.019
40 8 CH1 18 THR CB 3 0.266 13.019
41 9 OA 18 THR OG1 3 -0.674 15.9994
42 10 H 18 THR HG1 3 0.408 1.008
43 11 CH3 18 THR CG2 4 0 15.035
44 12 C 18 THR C 5 0.45 12.011
45 13 O 18 THR O 5 -0.45 15.9994 ; qtot 1
46 ; residue 19 VAL rtp VAL q 0.0
47 14 N 19 VAL N 6 -0.31 15.0147
48 15 H 19 VAL H 6 0.31 0
49 16 CH1 19 VAL CA 7 0 13.019
50 17 CH1 19 VAL CB 7 0 13.019
51 18 CH3 19 VAL CG1 7 0 15.035
52 19 CH3 19 VAL CG2 7 0 15.035
53 20 C 19 VAL C 8 0.45 12.011
54 21 O 19 VAL O 8 -0.45 15.9994 ; qtot 1
55 ; residue 20 TRP rtp TRP q 0.0
56 22 N 20 TRP N 9 -0.31 15.0147
57 23 H 20 TRP H 9 0.31 0
58 24 CH1 20 TRP CA 10 0 13.019
59 25 CH2 20 TRP CB 10 0 14.027
60 26 C 20 TRP CG 11 -0.21 12.011
61 27 C 20 TRP CD1 11 -0.14 13.019
62 28 HC 20 TRP HD1 11 0.14 0
63 29 C 20 TRP CD2 11 0 12.011
64 30 NR 20 TRP NE1 11 -0.1 15.0147
65 31 H 20 TRP HE1 11 0.31 0
66 32 C 20 TRP CE2 11 0 12.011
67 33 C 20 TRP CE3 12 -0.14 13.019
68 34 HC 20 TRP HE3 12 0.14 0
69 35 C 20 TRP CZ2 13 -0.14 13.019
70 36 HC 20 TRP HZ2 13 0.14 0
71 37 C 20 TRP CZ3 14 -0.14 13.019
72 38 HC 20 TRP HZ3 14 0.14 0
73 39 C 20 TRP CH2 15 -0.14 13.019
74 40 HC 20 TRP HH2 15 0.14 0
75 41 C 20 TRP C 16 0.45 12.011
76 42 O 20 TRP O 16 -0.45 15.9994 ; qtot 1
77 ; residue 21 TYR rtp TYR q 0.0
78 43 N 21 TYR N 17 -0.31 15.0147
79 44 H 21 TYR H 17 0.31 0
80 45 CH1 21 TYR CA 18 0 13.019
81 46 CH2 21 TYR CB 18 0 14.027
82 47 C 21 TYR CG 18 0 12.011
83 48 C 21 TYR CD1 19 -0.14 13.019
84 49 HC 21 TYR HD1 19 0.14 0
85 50 C 21 TYR CD2 20 -0.14 13.019
86 51 HC 21 TYR HD2 20 0.14 0
87 52 C 21 TYR CE1 21 -0.14 13.019
88 53 HC 21 TYR HE1 21 0.14 0
89 54 C 21 TYR CE2 22 -0.14 13.019
90 55 HC 21 TYR HE2 22 0.14 0
91 56 C 21 TYR CZ 23 0.203 12.011
92 57 OA 21 TYR OH 23 -0.611 15.9994
93 58 H 21 TYR HH 23 0.408 1.008
94 59 C 21 TYR C 24 0.45 12.011
95 60 O 21 TYR O 24 -0.45 15.9994 ; qtot 1
96 ; residue 22 LYS rtp LYSH q +1.0
97 61 N 22 LYS N 25 -0.31 15.0147
98 62 H 22 LYS H 25 0.31 0
99 63 CH1 22 LYS CA 26 0 13.019
100 64 CH2 22 LYS CB 26 0 14.027
101 65 CH2 22 LYS CG 27 0 14.027
102 66 CH2 22 LYS CD 27 0 14.027
103 67 CH2 22 LYS CE 28 0.127 14.027
104 68 MNH3 22 LYS MNZ1 28 0 8.51535
105 69 MNH3 22 LYS MNZ2 28 0 8.51535
106 70 NL 22 LYS NZ 28 0.129 0
107 71 H 22 LYS HZ1 28 0.248 0
108 72 H 22 LYS HZ2 28 0.248 0
109 73 H 22 LYS HZ3 28 0.248 0
110 74 C 22 LYS C 29 0.45 12.011
111 75 O 22 LYS O 29 -0.45 15.9994 ; qtot 2
112 ; residue 23 GLU rtp GLU q -1.0
113 76 N 23 GLU N 30 -0.31 15.0147
114 77 H 23 GLU H 30 0.31 0
115 78 CH1 23 GLU CA 31 0 13.019
116 79 CH2 23 GLU CB 31 0 14.027
117 80 CH2 23 GLU CG 31 0 14.027
118 81 C 23 GLU CD 32 0.27 12.011
119 82 OM 23 GLU OE1 32 -0.635 15.9994
120 83 OM 23 GLU OE2 32 -0.635 15.9994
121 84 C 23 GLU C 33 0.45 12.011
122 85 O 23 GLU O 33 -0.45 15.9994 ; qtot 1
123 ; residue 24 TRP rtp TRP q 0.0
124 86 N 24 TRP N 34 -0.31 15.0147
125 87 H 24 TRP H 34 0.31 0
126 88 CH1 24 TRP CA 35 0 13.019
127 89 CH2 24 TRP CB 35 0 14.027
128 90 C 24 TRP CG 36 -0.21 12.011
129 91 C 24 TRP CD1 36 -0.14 13.019
130 92 HC 24 TRP HD1 36 0.14 0
131 93 C 24 TRP CD2 36 0 12.011
132 94 NR 24 TRP NE1 36 -0.1 15.0147
133 95 H 24 TRP HE1 36 0.31 0
134 96 C 24 TRP CE2 36 0 12.011
135 97 C 24 TRP CE3 37 -0.14 13.019
136 98 HC 24 TRP HE3 37 0.14 0
137 99 C 24 TRP CZ2 38 -0.14 13.019
138 100 HC 24 TRP HZ2 38 0.14 0
139 101 C 24 TRP CZ3 39 -0.14 13.019
140 102 HC 24 TRP HZ3 39 0.14 0
141 103 C 24 TRP CH2 40 -0.14 13.019
142 104 HC 24 TRP HH2 40 0.14 0
143 105 C 24 TRP C 41 0.45 12.011
144 106 O 24 TRP O 41 -0.45 15.9994 ; qtot 1
145 ; residue 25 PRO rtp PRO q 0.0
146 107 N 25 PRO N 42 0 14.0067
147 108 CH1 25 PRO CA 43 0 13.019
148 109 CH2r 25 PRO CB 43 0 14.027
149 110 CH2r 25 PRO CG 44 0 14.027
150 111 CH2r 25 PRO CD 44 0 14.027
151 112 C 25 PRO C 45 0.45 12.011
152 113 O 25 PRO O 45 -0.45 15.9994 ; qtot 1
153 ; residue 26 PRO rtp PRO q 0.0
154 114 N 26 PRO N 46 0 14.0067
155 115 CH1 26 PRO CA 47 0 13.019
156 116 CH2r 26 PRO CB 47 0 14.027
157 117 CH2r 26 PRO CG 48 0 14.027
158 118 CH2r 26 PRO CD 48 0 14.027
159 119 C 26 PRO C 49 0.45 12.011
160 120 O 26 PRO O 49 -0.45 15.9994 ; qtot 1
161 ; residue 27 CYS rtp CYSH q 0.0
162 121 N 27 CYS N 50 -0.31 15.0147
163 122 H 27 CYS H 50 0.31 0
164 123 CH1 27 CYS CA 51 0 13.019
165 124 CH2 27 CYS CB 52 0.15 14.027
166 125 S 27 CYS SG 52 -0.37 32.06
167 126 H 27 CYS HG 52 0.22 1.008
168 127 C 27 CYS C 53 0.45 12.011
169 128 O 27 CYS O 53 -0.45 15.9994 ; qtot 1
170 ; residue 28 ARG rtp ARG q +1.0
171 129 N 28 ARG N 54 -0.31 15.0147
172 130 H 28 ARG H 54 0.31 0
173 131 CH1 28 ARG CA 55 0 13.019
174 132 CH2 28 ARG CB 55 0 14.027
175 133 CH2 28 ARG CG 55 0 14.027
176 134 CH2 28 ARG CD 56 0.09 14.027
177 135 NE 28 ARG NE 56 -0.11 15.0147
178 136 H 28 ARG HE 56 0.24 0
179 137 C 28 ARG CZ 56 0.34 12.011
180 138 NZ 28 ARG NH1 56 -0.26 16.0227
181 139 H 28 ARG HH11 56 0.24 0
182 140 H 28 ARG HH12 56 0.24 0
183 141 NZ 28 ARG NH2 56 -0.26 16.0227
184 142 H 28 ARG HH21 56 0.24 0
185 143 H 28 ARG HH22 56 0.24 0
186 144 C 28 ARG C 57 0.45 12.011
187 145 O 28 ARG O 57 -0.45 15.9994 ; qtot 2
188 ; residue 29 HIS rtp HISB q 0.0
189 146 N 29 HIS N 58 -0.31 15.0147
190 147 H 29 HIS H 58 0.31 0
191 148 CH1 29 HIS CA 59 0 13.019
192 149 CH2 29 HIS CB 59 0 14.027
193 150 C 29 HIS CG 60 0 12.011
194 151 NR 29 HIS ND1 60 -0.54 14.0067
195 152 C 29 HIS CD2 60 0 13.019
196 153 HC 29 HIS HD2 60 0.14 0
197 154 C 29 HIS CE1 60 0 13.019
198 155 HC 29 HIS HE1 60 0.14 0
199 156 NR 29 HIS NE2 60 -0.05 15.0147
200 157 H 29 HIS HE2 60 0.31 0
201 158 C 29 HIS C 61 0.45 12.011
202 159 O 29 HIS O 61 -0.45 15.9994 ; qtot 2
203 ; residue 30 ASN rtp ASN q 0.0
204 160 N 30 ASN N 62 -0.31 15.0147
205 161 H 30 ASN H 62 0.31 0
206 162 CH1 30 ASN CA 63 0 13.019
207 163 CH2 30 ASN CB 63 0 14.027
208 164 C 30 ASN CG 64 0.29 12.011
209 165 O 30 ASN OD1 64 -0.45 15.9994
210 166 NT 30 ASN ND2 64 -0.72 16.0227
211 167 H 30 ASN HD21 64 0.44 0
212 168 H 30 ASN HD22 64 0.44 0
213 169 C 30 ASN C 65 0.45 12.011
214 170 O 30 ASN O 65 -0.45 15.9994 ; qtot 2
215 ; residue 31 SER rtp SER q 0.0
216 171 N 31 SER N 66 -0.31 15.0147
217 172 H 31 SER H 66 0.31 0
218 173 CH1 31 SER CA 67 0 13.019
219 174 CH2 31 SER CB 68 0.266 14.027
220 175 OA 31 SER OG 68 -0.674 15.9994
221 176 H 31 SER HG 68 0.408 1.008
222 177 C 31 SER C 69 0.45 12.011
223 178 O 31 SER O 69 -0.45 15.9994 ; qtot 2
224 ; residue 32 HIS rtp HISB q 0.0
225 179 N 32 HIS N 70 -0.31 15.0147
226 180 H 32 HIS H 70 0.31 0
227 181 CH1 32 HIS CA 71 0 13.019
228 182 CH2 32 HIS CB 71 0 14.027
229 183 C 32 HIS CG 72 0 12.011
230 184 NR 32 HIS ND1 72 -0.54 14.0067
231 185 C 32 HIS CD2 72 0 13.019
232 186 HC 32 HIS HD2 72 0.14 0
233 187 C 32 HIS CE1 72 0 13.019
234 188 HC 32 HIS HE1 72 0.14 0
235 189 NR 32 HIS NE2 72 -0.05 15.0147
236 190 H 32 HIS HE2 72 0.31 0
237 191 C 32 HIS C 73 0.45 12.011
238 192 O 32 HIS O 73 -0.45 15.9994 ; qtot 2
239 ; residue 33 PHE rtp PHE q -1.0
240 193 N 33 PHE N 74 -0.31 15.0147
241 194 H 33 PHE H 74 0.31 0
242 195 CH1 33 PHE CA 75 0 13.019
243 196 CH2 33 PHE CB 75 0 14.027
244 197 C 33 PHE CG 75 0 12.011
245 198 C 33 PHE CD1 76 -0.14 13.019
246 199 HC 33 PHE HD1 76 0.14 0
247 200 C 33 PHE CD2 77 -0.14 13.019
248 201 HC 33 PHE HD2 77 0.14 0
249 202 C 33 PHE CE1 78 -0.14 13.019
250 203 HC 33 PHE HE1 78 0.14 0
251 204 C 33 PHE CE2 79 -0.14 13.019
252 205 HC 33 PHE HE2 79 0.14 0
253 206 C 33 PHE CZ 80 -0.14 13.019
254 207 HC 33 PHE HZ 80 0.14 0
255 208 C 33 PHE C 81 0.27 12.011
256 209 OM 33 PHE O1 81 -0.635 15.9994
257 210 OM 33 PHE O2 81 -0.635 15.9994 ; qtot 1
259 [ bonds ]
260 ; ai aj funct c0 c1 c2 c3
261 3 4 2 gb_2
262 3 5 2 gb_2
263 3 6 2 gb_2
264 3 7 2 gb_21
265 7 8 2 gb_27
266 7 12 2 gb_27
267 8 9 2 gb_18
268 8 11 2 gb_27
269 9 10 2 gb_1
270 12 13 2 gb_5
271 12 14 2 gb_10
272 14 15 2 gb_2
273 14 16 2 gb_21
274 16 17 2 gb_27
275 16 20 2 gb_27
276 17 18 2 gb_27
277 17 19 2 gb_27
278 20 21 2 gb_5
279 20 22 2 gb_10
280 22 23 2 gb_2
281 22 24 2 gb_21
282 24 25 2 gb_27
283 24 41 2 gb_27
284 25 26 2 gb_27
285 26 27 2 gb_10
286 26 29 2 gb_16
287 27 28 2 gb_3
288 27 30 2 gb_10
289 29 32 2 gb_16
290 29 33 2 gb_16
291 30 31 2 gb_2
292 30 32 2 gb_10
293 32 35 2 gb_16
294 33 34 2 gb_3
295 33 37 2 gb_16
296 35 36 2 gb_3
297 35 39 2 gb_16
298 37 38 2 gb_3
299 37 39 2 gb_16
300 39 40 2 gb_3
301 41 42 2 gb_5
302 41 43 2 gb_10
303 43 44 2 gb_2
304 43 45 2 gb_21
305 45 46 2 gb_27
306 45 59 2 gb_27
307 46 47 2 gb_27
308 47 48 2 gb_16
309 47 50 2 gb_16
310 48 49 2 gb_3
311 48 52 2 gb_16
312 50 51 2 gb_3
313 50 54 2 gb_16
314 52 53 2 gb_3
315 52 56 2 gb_16
316 54 55 2 gb_3
317 54 56 2 gb_16
318 56 57 2 gb_13
319 57 58 2 gb_1
320 59 60 2 gb_5
321 59 61 2 gb_10
322 61 62 2 gb_2
323 61 63 2 gb_21
324 63 64 2 gb_27
325 63 74 2 gb_27
326 64 65 2 gb_27
327 65 66 2 gb_27
328 66 67 2 gb_27
329 67 70 2 gb_21
330 70 71 2 gb_2
331 70 72 2 gb_2
332 70 73 2 gb_2
333 74 75 2 gb_5
334 74 76 2 gb_10
335 76 77 2 gb_2
336 76 78 2 gb_21
337 78 79 2 gb_27
338 78 84 2 gb_27
339 79 80 2 gb_27
340 80 81 2 gb_27
341 81 82 2 gb_6
342 81 83 2 gb_6
343 84 85 2 gb_5
344 84 86 2 gb_10
345 86 87 2 gb_2
346 86 88 2 gb_21
347 88 89 2 gb_27
348 88 105 2 gb_27
349 89 90 2 gb_27
350 90 91 2 gb_10
351 90 93 2 gb_16
352 91 92 2 gb_3
353 91 94 2 gb_10
354 93 96 2 gb_16
355 93 97 2 gb_16
356 94 95 2 gb_2
357 94 96 2 gb_10
358 96 99 2 gb_16
359 97 98 2 gb_3
360 97 101 2 gb_16
361 99 100 2 gb_3
362 99 103 2 gb_16
363 101 102 2 gb_3
364 101 103 2 gb_16
365 103 104 2 gb_3
366 105 106 2 gb_5
367 105 107 2 gb_10
368 107 108 2 gb_21
369 107 111 2 gb_21
370 108 109 2 gb_27
371 108 112 2 gb_27
372 109 110 2 gb_27
373 110 111 2 gb_27
374 112 113 2 gb_5
375 112 114 2 gb_10
376 114 115 2 gb_21
377 114 118 2 gb_21
378 115 116 2 gb_27
379 115 119 2 gb_27
380 116 117 2 gb_27
381 117 118 2 gb_27
382 119 120 2 gb_5
383 119 121 2 gb_10
384 121 122 2 gb_2
385 121 123 2 gb_21
386 123 124 2 gb_27
387 123 127 2 gb_27
388 124 125 2 gb_32
389 125 126 2 gb_8
390 127 128 2 gb_5
391 127 129 2 gb_10
392 129 130 2 gb_2
393 129 131 2 gb_21
394 131 132 2 gb_27
395 131 144 2 gb_27
396 132 133 2 gb_27
397 133 134 2 gb_27
398 134 135 2 gb_21
399 135 136 2 gb_2
400 135 137 2 gb_11
401 137 138 2 gb_11
402 137 141 2 gb_11
403 138 139 2 gb_2
404 138 140 2 gb_2
405 141 142 2 gb_2
406 141 143 2 gb_2
407 144 145 2 gb_5
408 144 146 2 gb_10
409 146 147 2 gb_2
410 146 148 2 gb_21
411 148 149 2 gb_27
412 148 158 2 gb_27
413 149 150 2 gb_27
414 150 151 2 gb_10
415 150 152 2 gb_10
416 151 154 2 gb_10
417 152 153 2 gb_3
418 152 156 2 gb_10
419 154 155 2 gb_3
420 154 156 2 gb_10
421 156 157 2 gb_2
422 158 159 2 gb_5
423 158 160 2 gb_10
424 160 161 2 gb_2
425 160 162 2 gb_21
426 162 163 2 gb_27
427 162 169 2 gb_27
428 163 164 2 gb_27
429 164 165 2 gb_5
430 164 166 2 gb_9
431 166 167 2 gb_2
432 166 168 2 gb_2
433 169 170 2 gb_5
434 169 171 2 gb_10
435 171 172 2 gb_2
436 171 173 2 gb_21
437 173 174 2 gb_27
438 173 177 2 gb_27
439 174 175 2 gb_18
440 175 176 2 gb_1
441 177 178 2 gb_5
442 177 179 2 gb_10
443 179 180 2 gb_2
444 179 181 2 gb_21
445 181 182 2 gb_27
446 181 191 2 gb_27
447 182 183 2 gb_27
448 183 184 2 gb_10
449 183 185 2 gb_10
450 184 187 2 gb_10
451 185 186 2 gb_3
452 185 189 2 gb_10
453 187 188 2 gb_3
454 187 189 2 gb_10
455 189 190 2 gb_2
456 191 192 2 gb_5
457 191 193 2 gb_10
458 193 194 2 gb_2
459 193 195 2 gb_21
460 195 196 2 gb_27
461 195 208 2 gb_27
462 196 197 2 gb_27
463 197 198 2 gb_16
464 197 200 2 gb_16
465 198 199 2 gb_3
466 198 202 2 gb_16
467 200 201 2 gb_3
468 200 204 2 gb_16
469 202 203 2 gb_3
470 202 206 2 gb_16
471 204 205 2 gb_3
472 204 206 2 gb_16
473 206 207 2 gb_3
474 208 209 2 gb_6
475 208 210 2 gb_6
477 [ constraints ]
478 ; ai aj funct c0 c1
479 1 7 2
480 2 7 2
481 1 2 2
482 8 10 2
483 56 58 2
484 67 68 2
485 67 69 2
486 68 69 2
487 124 126 2
488 174 176 2
490 [ pairs ]
491 ; ai aj funct c0 c1 c2 c3
492 3 9 1
493 3 11 1
494 3 13 1
495 3 14 1
496 4 8 1
497 4 12 1
498 5 8 1
499 5 12 1
500 6 8 1
501 6 12 1
502 7 10 1
503 7 15 1
504 7 16 1
505 8 13 1
506 8 14 1
507 9 12 1
508 10 11 1
509 11 12 1
510 12 17 1
511 12 20 1
512 13 15 1
513 13 16 1
514 14 18 1
515 14 19 1
516 14 21 1
517 14 22 1
518 15 17 1
519 15 20 1
520 16 23 1
521 16 24 1
522 17 21 1
523 17 22 1
524 18 20 1
525 19 20 1
526 20 25 1
527 20 41 1
528 21 23 1
529 21 24 1
530 22 26 1
531 22 42 1
532 22 43 1
533 23 25 1
534 23 41 1
535 24 27 1
536 24 29 1
537 24 44 1
538 24 45 1
539 25 42 1
540 25 43 1
541 26 41 1
542 41 46 1
543 41 59 1
544 42 44 1
545 42 45 1
546 43 47 1
547 43 60 1
548 43 61 1
549 44 46 1
550 44 59 1
551 45 48 1
552 45 50 1
553 45 62 1
554 45 63 1
555 46 60 1
556 46 61 1
557 47 59 1
558 52 58 1
559 54 58 1
560 59 64 1
561 59 74 1
562 60 62 1
563 60 63 1
564 61 65 1
565 61 75 1
566 61 76 1
567 62 64 1
568 62 74 1
569 63 66 1
570 63 77 1
571 63 78 1
572 64 67 1
573 64 75 1
574 64 76 1
575 65 70 1
576 65 74 1
577 66 71 1
578 66 72 1
579 66 73 1
580 74 79 1
581 74 84 1
582 75 77 1
583 75 78 1
584 76 80 1
585 76 85 1
586 76 86 1
587 77 79 1
588 77 84 1
589 78 81 1
590 78 87 1
591 78 88 1
592 79 82 1
593 79 83 1
594 79 85 1
595 79 86 1
596 80 84 1
597 84 89 1
598 84 105 1
599 85 87 1
600 85 88 1
601 86 90 1
602 86 106 1
603 86 107 1
604 87 89 1
605 87 105 1
606 88 91 1
607 88 93 1
608 88 108 1
609 88 111 1
610 89 106 1
611 89 107 1
612 90 105 1
613 105 109 1
614 105 110 1
615 105 112 1
616 106 108 1
617 106 111 1
618 107 113 1
619 107 114 1
620 108 115 1
621 108 118 1
622 109 113 1
623 109 114 1
624 110 112 1
625 111 112 1
626 112 116 1
627 112 117 1
628 112 119 1
629 113 115 1
630 113 118 1
631 114 120 1
632 114 121 1
633 115 122 1
634 115 123 1
635 116 120 1
636 116 121 1
637 117 119 1
638 118 119 1
639 119 124 1
640 119 127 1
641 120 122 1
642 120 123 1
643 121 125 1
644 121 128 1
645 121 129 1
646 122 124 1
647 122 127 1
648 123 126 1
649 123 130 1
650 123 131 1
651 124 128 1
652 124 129 1
653 125 127 1
654 127 132 1
655 127 144 1
656 128 130 1
657 128 131 1
658 129 133 1
659 129 145 1
660 129 146 1
661 130 132 1
662 130 144 1
663 131 134 1
664 131 147 1
665 131 148 1
666 132 135 1
667 132 145 1
668 132 146 1
669 133 136 1
670 133 137 1
671 133 144 1
672 134 138 1
673 134 141 1
674 135 139 1
675 135 140 1
676 135 142 1
677 135 143 1
678 136 138 1
679 136 141 1
680 138 142 1
681 138 143 1
682 139 141 1
683 140 141 1
684 144 149 1
685 144 158 1
686 145 147 1
687 145 148 1
688 146 150 1
689 146 159 1
690 146 160 1
691 147 149 1
692 147 158 1
693 148 151 1
694 148 152 1
695 148 161 1
696 148 162 1
697 149 159 1
698 149 160 1
699 150 158 1
700 158 163 1
701 158 169 1
702 159 161 1
703 159 162 1
704 160 164 1
705 160 170 1
706 160 171 1
707 161 163 1
708 161 169 1
709 162 165 1
710 162 166 1
711 162 172 1
712 162 173 1
713 163 167 1
714 163 168 1
715 163 170 1
716 163 171 1
717 164 169 1
718 165 167 1
719 165 168 1
720 169 174 1
721 169 177 1
722 170 172 1
723 170 173 1
724 171 175 1
725 171 178 1
726 171 179 1
727 172 174 1
728 172 177 1
729 173 176 1
730 173 180 1
731 173 181 1
732 174 178 1
733 174 179 1
734 175 177 1
735 177 182 1
736 177 191 1
737 178 180 1
738 178 181 1
739 179 183 1
740 179 192 1
741 179 193 1
742 180 182 1
743 180 191 1
744 181 184 1
745 181 185 1
746 181 194 1
747 181 195 1
748 182 192 1
749 182 193 1
750 183 191 1
751 191 196 1
752 191 208 1
753 192 194 1
754 192 195 1
755 193 197 1
756 193 209 1
757 193 210 1
758 194 196 1
759 194 208 1
760 195 198 1
761 195 200 1
762 196 209 1
763 196 210 1
764 197 208 1
766 [ angles ]
767 ; ai aj ak funct c0 c1 c2 c3
768 4 3 5 2 ga_10
769 4 3 6 2 ga_10
770 4 3 7 2 ga_11
771 5 3 6 2 ga_10
772 5 3 7 2 ga_11
773 6 3 7 2 ga_11
774 3 7 8 2 ga_13
775 3 7 12 2 ga_13
776 8 7 12 2 ga_13
777 7 8 9 2 ga_13
778 7 8 11 2 ga_15
779 9 8 11 2 ga_15
780 8 9 10 2 ga_12
781 7 12 13 2 ga_30
782 7 12 14 2 ga_19
783 13 12 14 2 ga_33
784 12 14 15 2 ga_32
785 12 14 16 2 ga_31
786 15 14 16 2 ga_18
787 14 16 17 2 ga_13
788 14 16 20 2 ga_13
789 17 16 20 2 ga_13
790 16 17 18 2 ga_15
791 16 17 19 2 ga_15
792 18 17 19 2 ga_15
793 16 20 21 2 ga_30
794 16 20 22 2 ga_19
795 21 20 22 2 ga_33
796 20 22 23 2 ga_32
797 20 22 24 2 ga_31
798 23 22 24 2 ga_18
799 22 24 25 2 ga_13
800 22 24 41 2 ga_13
801 25 24 41 2 ga_13
802 24 25 26 2 ga_15
803 25 26 27 2 ga_37
804 25 26 29 2 ga_37
805 27 26 29 2 ga_7
806 26 27 28 2 ga_36
807 26 27 30 2 ga_7
808 28 27 30 2 ga_36
809 26 29 32 2 ga_7
810 26 29 33 2 ga_39
811 32 29 33 2 ga_27
812 27 30 31 2 ga_36
813 27 30 32 2 ga_7
814 31 30 32 2 ga_36
815 29 32 30 2 ga_7
816 29 32 35 2 ga_27
817 30 32 35 2 ga_39
818 29 33 34 2 ga_25
819 29 33 37 2 ga_27
820 34 33 37 2 ga_25
821 32 35 36 2 ga_25
822 32 35 39 2 ga_27
823 36 35 39 2 ga_25
824 33 37 38 2 ga_25
825 33 37 39 2 ga_27
826 38 37 39 2 ga_25
827 35 39 37 2 ga_27
828 35 39 40 2 ga_25
829 37 39 40 2 ga_25
830 24 41 42 2 ga_30
831 24 41 43 2 ga_19
832 42 41 43 2 ga_33
833 41 43 44 2 ga_32
834 41 43 45 2 ga_31
835 44 43 45 2 ga_18
836 43 45 46 2 ga_13
837 43 45 59 2 ga_13
838 46 45 59 2 ga_13
839 45 46 47 2 ga_15
840 46 47 48 2 ga_27
841 46 47 50 2 ga_27
842 48 47 50 2 ga_27
843 47 48 49 2 ga_25
844 47 48 52 2 ga_27
845 49 48 52 2 ga_25
846 47 50 51 2 ga_25
847 47 50 54 2 ga_27
848 51 50 54 2 ga_25
849 48 52 53 2 ga_25
850 48 52 56 2 ga_27
851 53 52 56 2 ga_25
852 50 54 55 2 ga_25
853 50 54 56 2 ga_27
854 55 54 56 2 ga_25
855 52 56 54 2 ga_27
856 52 56 57 2 ga_27
857 54 56 57 2 ga_27
858 56 57 58 2 ga_12
859 45 59 60 2 ga_30
860 45 59 61 2 ga_19
861 60 59 61 2 ga_33
862 59 61 62 2 ga_32
863 59 61 63 2 ga_31
864 62 61 63 2 ga_18
865 61 63 64 2 ga_13
866 61 63 74 2 ga_13
867 64 63 74 2 ga_13
868 63 64 65 2 ga_15
869 64 65 66 2 ga_15
870 65 66 67 2 ga_15
871 66 67 70 2 ga_15
872 67 70 71 2 ga_11
873 67 70 72 2 ga_11
874 67 70 73 2 ga_11
875 71 70 72 2 ga_10
876 71 70 73 2 ga_10
877 72 70 73 2 ga_10
878 63 74 75 2 ga_30
879 63 74 76 2 ga_19
880 75 74 76 2 ga_33
881 74 76 77 2 ga_32
882 74 76 78 2 ga_31
883 77 76 78 2 ga_18
884 76 78 79 2 ga_13
885 76 78 84 2 ga_13
886 79 78 84 2 ga_13
887 78 79 80 2 ga_15
888 79 80 81 2 ga_15
889 80 81 82 2 ga_22
890 80 81 83 2 ga_22
891 82 81 83 2 ga_38
892 78 84 85 2 ga_30
893 78 84 86 2 ga_19
894 85 84 86 2 ga_33
895 84 86 87 2 ga_32
896 84 86 88 2 ga_31
897 87 86 88 2 ga_18
898 86 88 89 2 ga_13
899 86 88 105 2 ga_13
900 89 88 105 2 ga_13
901 88 89 90 2 ga_15
902 89 90 91 2 ga_37
903 89 90 93 2 ga_37
904 91 90 93 2 ga_7
905 90 91 92 2 ga_36
906 90 91 94 2 ga_7
907 92 91 94 2 ga_36
908 90 93 96 2 ga_7
909 90 93 97 2 ga_39
910 96 93 97 2 ga_27
911 91 94 95 2 ga_36
912 91 94 96 2 ga_7
913 95 94 96 2 ga_36
914 93 96 94 2 ga_7
915 93 96 99 2 ga_27
916 94 96 99 2 ga_39
917 93 97 98 2 ga_25
918 93 97 101 2 ga_27
919 98 97 101 2 ga_25
920 96 99 100 2 ga_25
921 96 99 103 2 ga_27
922 100 99 103 2 ga_25
923 97 101 102 2 ga_25
924 97 101 103 2 ga_27
925 102 101 103 2 ga_25
926 99 103 101 2 ga_27
927 99 103 104 2 ga_25
928 101 103 104 2 ga_25
929 88 105 106 2 ga_30
930 88 105 107 2 ga_19
931 106 105 107 2 ga_33
932 105 107 108 2 ga_31
933 105 107 111 2 ga_31
934 108 107 111 2 ga_21
935 107 108 109 2 ga_13
936 107 108 112 2 ga_13
937 109 108 112 2 ga_13
938 108 109 110 2 ga_13
939 109 110 111 2 ga_13
940 107 111 110 2 ga_13
941 108 112 113 2 ga_30
942 108 112 114 2 ga_19
943 113 112 114 2 ga_33
944 112 114 115 2 ga_31
945 112 114 118 2 ga_31
946 115 114 118 2 ga_21
947 114 115 116 2 ga_13
948 114 115 119 2 ga_13
949 116 115 119 2 ga_13
950 115 116 117 2 ga_13
951 116 117 118 2 ga_13
952 114 118 117 2 ga_13
953 115 119 120 2 ga_30
954 115 119 121 2 ga_19
955 120 119 121 2 ga_33
956 119 121 122 2 ga_32
957 119 121 123 2 ga_31
958 122 121 123 2 ga_18
959 121 123 124 2 ga_13
960 121 123 127 2 ga_13
961 124 123 127 2 ga_13
962 123 124 125 2 ga_16
963 124 125 126 2 ga_3
964 123 127 128 2 ga_30
965 123 127 129 2 ga_19
966 128 127 129 2 ga_33
967 127 129 130 2 ga_32
968 127 129 131 2 ga_31
969 130 129 131 2 ga_18
970 129 131 132 2 ga_13
971 129 131 144 2 ga_13
972 132 131 144 2 ga_13
973 131 132 133 2 ga_15
974 132 133 134 2 ga_15
975 133 134 135 2 ga_13
976 134 135 136 2 ga_20
977 134 135 137 2 ga_33
978 136 135 137 2 ga_23
979 135 137 138 2 ga_28
980 135 137 141 2 ga_28
981 138 137 141 2 ga_28
982 137 138 139 2 ga_23
983 137 138 140 2 ga_23
984 139 138 140 2 ga_24
985 137 141 142 2 ga_23
986 137 141 143 2 ga_23
987 142 141 143 2 ga_24
988 131 144 145 2 ga_30
989 131 144 146 2 ga_19
990 145 144 146 2 ga_33
991 144 146 147 2 ga_32
992 144 146 148 2 ga_31
993 147 146 148 2 ga_18
994 146 148 149 2 ga_13
995 146 148 158 2 ga_13
996 149 148 158 2 ga_13
997 148 149 150 2 ga_15
998 149 150 151 2 ga_37
999 149 150 152 2 ga_37
1000 151 150 152 2 ga_7
1001 150 151 154 2 ga_7
1002 150 152 153 2 ga_36
1003 150 152 156 2 ga_7
1004 153 152 156 2 ga_36
1005 151 154 155 2 ga_36
1006 151 154 156 2 ga_7
1007 155 154 156 2 ga_36
1008 152 156 154 2 ga_7
1009 152 156 157 2 ga_36
1010 154 156 157 2 ga_36
1011 148 158 159 2 ga_30
1012 148 158 160 2 ga_19
1013 159 158 160 2 ga_33
1014 158 160 161 2 ga_32
1015 158 160 162 2 ga_31
1016 161 160 162 2 ga_18
1017 160 162 163 2 ga_13
1018 160 162 169 2 ga_13
1019 163 162 169 2 ga_13
1020 162 163 164 2 ga_15
1021 163 164 165 2 ga_30
1022 163 164 166 2 ga_19
1023 165 164 166 2 ga_33
1024 164 166 167 2 ga_23
1025 164 166 168 2 ga_23
1026 167 166 168 2 ga_24
1027 162 169 170 2 ga_30
1028 162 169 171 2 ga_19
1029 170 169 171 2 ga_33
1030 169 171 172 2 ga_32
1031 169 171 173 2 ga_31
1032 172 171 173 2 ga_18
1033 171 173 174 2 ga_13
1034 171 173 177 2 ga_13
1035 174 173 177 2 ga_13
1036 173 174 175 2 ga_13
1037 174 175 176 2 ga_12
1038 173 177 178 2 ga_30
1039 173 177 179 2 ga_19
1040 178 177 179 2 ga_33
1041 177 179 180 2 ga_32
1042 177 179 181 2 ga_31
1043 180 179 181 2 ga_18
1044 179 181 182 2 ga_13
1045 179 181 191 2 ga_13
1046 182 181 191 2 ga_13
1047 181 182 183 2 ga_15
1048 182 183 184 2 ga_37
1049 182 183 185 2 ga_37
1050 184 183 185 2 ga_7
1051 183 184 187 2 ga_7
1052 183 185 186 2 ga_36
1053 183 185 189 2 ga_7
1054 186 185 189 2 ga_36
1055 184 187 188 2 ga_36
1056 184 187 189 2 ga_7
1057 188 187 189 2 ga_36
1058 185 189 187 2 ga_7
1059 185 189 190 2 ga_36
1060 187 189 190 2 ga_36
1061 181 191 192 2 ga_30
1062 181 191 193 2 ga_19
1063 192 191 193 2 ga_33
1064 191 193 194 2 ga_32
1065 191 193 195 2 ga_31
1066 194 193 195 2 ga_18
1067 193 195 196 2 ga_13
1068 193 195 208 2 ga_13
1069 196 195 208 2 ga_13
1070 195 196 197 2 ga_15
1071 196 197 198 2 ga_27
1072 196 197 200 2 ga_27
1073 198 197 200 2 ga_27
1074 197 198 199 2 ga_25
1075 197 198 202 2 ga_27
1076 199 198 202 2 ga_25
1077 197 200 201 2 ga_25
1078 197 200 204 2 ga_27
1079 201 200 204 2 ga_25
1080 198 202 203 2 ga_25
1081 198 202 206 2 ga_27
1082 203 202 206 2 ga_25
1083 200 204 205 2 ga_25
1084 200 204 206 2 ga_27
1085 205 204 206 2 ga_25
1086 202 206 204 2 ga_27
1087 202 206 207 2 ga_25
1088 204 206 207 2 ga_25
1089 195 208 209 2 ga_22
1090 195 208 210 2 ga_22
1091 209 208 210 2 ga_38
1093 [ dihedrals ]
1094 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
1095 4 3 7 12 1 gd_39
1096 3 7 8 9 1 gd_34
1097 3 7 12 14 1 gd_40
1098 7 8 9 10 1 gd_23
1099 7 12 14 16 1 gd_14
1100 12 14 16 20 1 gd_39
1101 14 16 17 18 1 gd_34
1102 14 16 20 22 1 gd_40
1103 16 20 22 24 1 gd_14
1104 20 22 24 41 1 gd_39
1105 22 24 25 26 1 gd_34
1106 22 24 41 43 1 gd_40
1107 24 25 26 29 1 gd_40
1108 24 41 43 45 1 gd_14
1109 41 43 45 59 1 gd_39
1110 43 45 46 47 1 gd_34
1111 43 45 59 61 1 gd_40
1112 45 46 47 48 1 gd_40
1113 52 56 57 58 1 gd_11
1114 45 59 61 63 1 gd_14
1115 59 61 63 74 1 gd_39
1116 61 63 64 65 1 gd_34
1117 61 63 74 76 1 gd_40
1118 63 64 65 66 1 gd_34
1119 64 65 66 67 1 gd_34
1120 65 66 67 70 1 gd_34
1121 66 67 70 71 1 gd_29
1122 63 74 76 78 1 gd_14
1123 74 76 78 84 1 gd_39
1124 76 78 79 80 1 gd_34
1125 76 78 84 86 1 gd_40
1126 78 79 80 81 1 gd_34
1127 79 80 81 83 1 gd_40
1128 78 84 86 88 1 gd_14
1129 84 86 88 105 1 gd_39
1130 86 88 89 90 1 gd_34
1131 86 88 105 107 1 gd_40
1132 88 89 90 93 1 gd_40
1133 88 105 107 108 1 gd_14
1134 105 107 108 112 1 gd_39
1135 108 107 111 110 1 gd_39
1136 107 108 109 110 1 gd_34
1137 107 108 112 114 1 gd_40
1138 108 109 110 111 1 gd_34
1139 109 110 111 107 1 gd_34
1140 108 112 114 115 1 gd_14
1141 112 114 115 119 1 gd_39
1142 115 114 118 117 1 gd_39
1143 114 115 116 117 1 gd_34
1144 114 115 119 121 1 gd_40
1145 115 116 117 118 1 gd_34
1146 116 117 118 114 1 gd_34
1147 115 119 121 123 1 gd_14
1148 119 121 123 127 1 gd_39
1149 121 123 124 125 1 gd_34
1150 121 123 127 129 1 gd_40
1151 123 124 125 126 1 gd_26
1152 123 127 129 131 1 gd_14
1153 127 129 131 144 1 gd_39
1154 129 131 132 133 1 gd_34
1155 129 131 144 146 1 gd_40
1156 131 132 133 134 1 gd_34
1157 132 133 134 135 1 gd_34
1158 133 134 135 137 1 gd_39
1159 134 135 137 138 1 gd_14
1160 135 137 138 139 1 gd_14
1161 135 137 141 142 1 gd_14
1162 131 144 146 148 1 gd_14
1163 144 146 148 158 1 gd_39
1164 146 148 149 150 1 gd_34
1165 146 148 158 160 1 gd_40
1166 148 149 150 151 1 gd_40
1167 148 158 160 162 1 gd_14
1168 158 160 162 169 1 gd_39
1169 160 162 163 164 1 gd_34
1170 160 162 169 171 1 gd_40
1171 162 163 164 166 1 gd_40
1172 163 164 166 167 1 gd_14
1173 162 169 171 173 1 gd_14
1174 169 171 173 177 1 gd_39
1175 171 173 174 175 1 gd_34
1176 171 173 177 179 1 gd_40
1177 173 174 175 176 1 gd_23
1178 173 177 179 181 1 gd_14
1179 177 179 181 191 1 gd_39
1180 179 181 182 183 1 gd_34
1181 179 181 191 193 1 gd_40
1182 181 182 183 184 1 gd_40
1183 181 191 193 195 1 gd_14
1184 191 193 195 208 1 gd_39
1185 193 195 196 197 1 gd_34
1186 193 195 208 210 1 gd_40
1187 195 196 197 198 1 gd_40
1189 [ dihedrals ]
1190 ; ai aj ak al funct c0 c1 c2 c3
1191 7 3 12 8 2 gi_2
1192 7 11 9 8 2 gi_2
1193 12 7 14 13 2 gi_1
1194 14 12 16 15 2 gi_1
1195 16 14 20 17 2 gi_2
1196 16 18 19 17 2 gi_2
1197 20 16 22 21 2 gi_1
1198 22 20 24 23 2 gi_1
1199 24 22 41 25 2 gi_2
1200 25 29 27 26 2 gi_1
1201 26 33 32 29 2 gi_1
1202 26 29 32 30 2 gi_1
1203 26 27 30 32 2 gi_1
1204 27 26 30 28 2 gi_1
1205 27 30 32 29 2 gi_1
1206 27 26 29 32 2 gi_1
1207 29 26 27 30 2 gi_1
1208 29 32 35 39 2 gi_1
1209 29 33 37 39 2 gi_1
1210 30 27 32 31 2 gi_1
1211 30 35 29 32 2 gi_1
1212 32 29 33 37 2 gi_1
1213 32 35 39 37 2 gi_1
1214 33 29 37 34 2 gi_1
1215 33 29 32 35 2 gi_1
1216 33 37 39 35 2 gi_1
1217 35 32 39 36 2 gi_1
1218 37 33 39 38 2 gi_1
1219 39 35 37 40 2 gi_1
1220 41 24 43 42 2 gi_1
1221 43 41 45 44 2 gi_1
1222 45 43 59 46 2 gi_2
1223 46 50 48 47 2 gi_1
1224 47 48 52 56 2 gi_1
1225 47 50 54 56 2 gi_1
1226 48 47 52 49 2 gi_1
1227 48 47 50 54 2 gi_1
1228 48 52 56 54 2 gi_1
1229 50 47 54 51 2 gi_1
1230 50 47 48 52 2 gi_1
1231 50 54 56 52 2 gi_1
1232 52 56 48 53 2 gi_1
1233 54 56 50 55 2 gi_1
1234 56 52 54 57 2 gi_1
1235 59 45 61 60 2 gi_1
1236 61 59 63 62 2 gi_1
1237 63 61 74 64 2 gi_2
1238 74 63 76 75 2 gi_1
1239 76 74 78 77 2 gi_1
1240 78 76 84 79 2 gi_2
1241 80 83 82 81 2 gi_1
1242 84 78 86 85 2 gi_1
1243 86 84 88 87 2 gi_1
1244 88 86 105 89 2 gi_2
1245 89 93 91 90 2 gi_1
1246 90 97 96 93 2 gi_1
1247 90 93 96 94 2 gi_1
1248 90 91 94 96 2 gi_1
1249 91 90 94 92 2 gi_1
1250 91 94 96 93 2 gi_1
1251 91 90 93 96 2 gi_1
1252 93 90 91 94 2 gi_1
1253 93 96 99 103 2 gi_1
1254 93 97 101 103 2 gi_1
1255 94 91 96 95 2 gi_1
1256 94 99 93 96 2 gi_1
1257 96 93 97 101 2 gi_1
1258 96 99 103 101 2 gi_1
1259 97 93 101 98 2 gi_1
1260 97 93 96 99 2 gi_1
1261 97 101 103 99 2 gi_1
1262 99 96 103 100 2 gi_1
1263 101 97 103 102 2 gi_1
1264 103 99 101 104 2 gi_1
1265 105 88 107 106 2 gi_1
1266 107 105 108 111 2 gi_1
1267 108 107 112 109 2 gi_2
1268 112 108 114 113 2 gi_1
1269 114 112 115 118 2 gi_1
1270 115 114 119 116 2 gi_2
1271 119 115 121 120 2 gi_1
1272 121 119 123 122 2 gi_1
1273 123 121 127 124 2 gi_2
1274 127 123 129 128 2 gi_1
1275 129 127 131 130 2 gi_1
1276 131 129 144 132 2 gi_2
1277 135 134 137 136 2 gi_1
1278 135 141 138 137 2 gi_1
1279 137 140 139 138 2 gi_1
1280 137 143 142 141 2 gi_1
1281 144 131 146 145 2 gi_1
1282 146 144 148 147 2 gi_1
1283 148 146 158 149 2 gi_2
1284 149 152 151 150 2 gi_1
1285 150 152 156 154 2 gi_1
1286 150 151 154 156 2 gi_1
1287 151 154 156 152 2 gi_1
1288 151 150 152 156 2 gi_1
1289 152 150 156 153 2 gi_1
1290 152 150 151 154 2 gi_1
1291 154 151 156 155 2 gi_1
1292 156 152 154 157 2 gi_1
1293 158 148 160 159 2 gi_1
1294 160 158 162 161 2 gi_1
1295 162 160 169 163 2 gi_2
1296 163 166 165 164 2 gi_1
1297 164 168 167 166 2 gi_1
1298 169 162 171 170 2 gi_1
1299 171 169 173 172 2 gi_1
1300 173 171 177 174 2 gi_2
1301 177 173 179 178 2 gi_1
1302 179 177 181 180 2 gi_1
1303 181 179 191 182 2 gi_2
1304 182 185 184 183 2 gi_1
1305 183 185 189 187 2 gi_1
1306 183 184 187 189 2 gi_1
1307 184 187 189 185 2 gi_1
1308 184 183 185 189 2 gi_1
1309 185 183 189 186 2 gi_1
1310 185 183 184 187 2 gi_1
1311 187 184 189 188 2 gi_1
1312 189 185 187 190 2 gi_1
1313 191 181 193 192 2 gi_1
1314 193 191 195 194 2 gi_1
1315 195 193 208 196 2 gi_2
1316 196 200 198 197 2 gi_1
1317 197 198 202 206 2 gi_1
1318 197 200 204 206 2 gi_1
1319 198 197 202 199 2 gi_1
1320 198 197 200 204 2 gi_1
1321 198 202 206 204 2 gi_1
1322 200 197 204 201 2 gi_1
1323 200 197 198 202 2 gi_1
1324 200 204 206 202 2 gi_1
1325 202 206 198 203 2 gi_1
1326 204 206 200 205 2 gi_1
1327 206 202 204 207 2 gi_1
1328 208 195 210 209 2 gi_1
1330 [ virtual_sites3 ]
1331 ; ai aj ak al funct c0 c1
1332 3 7 1 2 1
1333 4 7 1 2 1
1334 70 67 68 69 1
1335 71 67 68 69 1
1337 [ virtual_sites3 ]
1338 ; ai aj ak al funct c0 c1
1339 15 14 12 16 2
1340 23 22 20 24 2
1341 28 27 26 30 2
1342 31 30 27 32 2
1343 34 33 29 37 2
1344 36 35 32 39 2
1345 38 37 33 39 2
1346 40 39 35 37 2
1347 44 43 41 45 2
1348 49 48 47 52 2
1349 51 50 47 54 2
1350 53 52 48 56 2
1351 55 54 50 56 2
1352 62 61 59 63 2
1353 77 76 74 78 2
1354 87 86 84 88 2
1355 92 91 90 94 2
1356 95 94 91 96 2
1357 98 97 93 101 2
1358 100 99 96 103 2
1359 102 101 97 103 2
1360 104 103 99 101 2
1361 122 121 119 123 2
1362 130 129 127 131 2
1363 136 135 134 137 2
1364 147 146 144 148 2
1365 153 152 150 156 2
1366 155 154 151 156 2
1367 157 156 152 154 2
1368 161 160 158 162 2
1369 172 171 169 173 2
1370 180 179 177 181 2
1371 186 185 183 189 2
1372 188 187 184 189 2
1373 190 189 185 187 2
1374 194 193 191 195 2
1375 199 198 197 202 2
1376 201 200 197 204 2
1377 203 202 198 206 2
1378 205 204 200 206 2
1379 207 206 202 204 2
1381 [ virtual_sites3 ]
1382 ; ai aj ak al funct c0 c1
1383 139 138 137 135 3
1384 140 138 137 135 -3
1385 142 141 137 135 3
1386 143 141 137 135 -3
1387 167 166 164 163 3
1388 168 166 164 163 -3
1390 [ virtual_sites3 ]
1391 ; ai aj ak al funct c0 c1 c2
1392 5 7 1 2 -4
1393 6 7 1 2 4
1394 72 67 68 69 -4
1395 73 67 68 69 4
1397 ; Include Position restraint file
1398 #ifdef POSRES
1399 #include "posre.itp"
1400 #endif
1402 ; Include water topology
1403 #include "gromos53a6.ff/spce.itp"
1405 #ifdef POSRES_WATER
1406 ; Position restraint for each water oxygen
1407 [ position_restraints ]
1408 ; i funct fcx fcy fcz
1409 1 1 1000 1000 1000
1410 #endif
1412 ; Include topology for ions
1413 #include "gromos53a6.ff/ions.itp"
1415 [ system ]
1416 ; Name
1417 Protein (second fragment of regressiontests/complex/aminoacids.gro)
1419 [ molecules ]
1420 ; Compound #mols
1421 Protein 1
1422 ]]></String>
1423 </File>
1424 </OutputFiles>
1425 </ReferenceData>