| blob | 279bf58dc82bb84ce0afdc0b6f1931cbe1b3891c |
1 [ bondtypes ]
2 ; i j func b0 kb
3 C O 1 0.12300 502080.
4 C OM 1 0.12500 418400.
5 C OA 1 0.13600 376560.
6 C N 1 0.13300 418400.
7 C NT 1 0.13300 376560.
8 C NL 1 0.13300 376560.
9 C1 OA 1 0.14300 334720.
10 C1 N 1 0.14700 376560.
11 C1 NT 1 0.14700 376560.
12 C1 NL 1 0.14700 376560.
13 C1 C 1 0.15300 334720.
14 C1 C1 1 0.15300 334720.
15 C2 OM 1 0.14300 376560.
16 C2 OA 1 0.14300 334720.
17 C2 N 1 0.14700 376560.
18 C2 NT 1 0.14700 376560.
19 C2 NL 1 0.14700 376560.
20 C2 C 1 0.15300 334720.
21 C2 C1 1 0.15300 334720.
22 C2 C2 1 0.15300 334720.
23 C3 N 1 0.14700 376560.
24 C3 C 1 0.15300 334720.
25 C3 C1 1 0.15300 334720.
26 C3 C2 1 0.15300 334720.
27 CR51 NR5 1 0.13300 418400.
28 CR51 NR5* 1 0.13300 418400.
29 CR61 C2 1 0.13900 418400.
30 CR61 CR61 1 0.13900 418400.
31 CB O 1 0.12300 502080.
32 CB OA 1 0.13600 376560.
33 CB NT 1 0.13300 376560.
34 CB NR5 1 0.13300 418400.
35 CB NR5* 1 0.13300 418400.
36 CB NP 1 0.13800 418400.
37 CB C 1 0.15300 334720.
38 CB C2 1 0.15300 334720.
39 CB C3 1 0.15300 334720.
40 CB CR51 1 0.13300 418400.
41 CB CR61 1 0.13900 418400.
42 CB CB 1 0.13900 418400.
43 H N 1 0.10000 374468.
44 H NT 1 0.10000 374468.
45 H NL 1 0.10000 374468.
46 H NR5* 1 0.10000 374468.
47 HO OA 1 0.10000 313800.
48 HW OW 1 0.10000 418400.
49 S O 1 0.15000 376560.
50 S C2 1 0.18300 376560.
51 S C3 1 0.17800 376560.
52 S HS 1 0.13300 313800.
53 S S 1 0.20400 418400.
54 FE NR5 1 0.19800 418400.
55 FE NP 1 0.20900 418400.
56 NZ C 1 0.13400 376560.
57 NZ H 1 0.10000 374468.
58 NE C 1 0.13400 376560.
59 NE C2 1 0.14700 376560.
60 NE H 1 0.10000 374468.
61 P OM 1 0.14800 376560.
62 P OA 1 0.16100 251040.
63 OS C2 1 0.14300 251040.
64 OS P 1 0.16100 251040.
65 CS1 OA 1 0.14300 251040.
66 CS1 NR5* 1 0.14800 251040.
67 CS1 C2 1 0.15300 251040.
68 CS1 OS 1 0.14350 251040.
69 CS1 CS1 1 0.15200 251040.
70 NR6 CR61 1 0.13200 418400.
71 NR6 CB 1 0.13400 418400.
72 NR6* C2 1 0.14800 334720.
73 NR6* C3 1 0.14800 334720.
74 NR6* CR61 1 0.14000 334720.
75 NR6* CB 1 0.14000 334720.
76 NR6* H 1 0.10000 374468.
77 NR6* CS1 1 0.14800 334720.
78 CS2 OA 1 0.14300 251040.
79 CS2 CR61 1 0.13900 334720.
80 CS2 CB 1 0.13900 334720.
81 CS2 OS 1 0.14350 251040.
82 CS2 CS1 1 0.15200 251040.
83 CS2 NR6* 1 0.14000 334720.
84 SI C1 1 0.18700 251040.
85 SI OS 1 0.16300 251040.
86 F C 1 0.13600 418400.
87 CR5 HCR 1 0.10800 292880.
88 CR6 HCR 1 0.10800 292880.
89 CB CR6 1 0.13900 418400.
90 CR51 CR51 1 0.13300 418400.
91 NR6 C2 1 0.13400 418400.
92 ; NR6* C2 1 0.13400 418400.
93 NR6* CR5 1 0.13400 418400.
94 CB CR5 1 0.13900 418400.
95 CR5 NR5 1 0.13300 418400.
96 CR5 NR5* 1 0.13300 418400.
97 CR6 C2 1 0.13900 418400.
98 CR6 CR6 1 0.13900 418400.
99 CP2 CP2 1 0.15300 334720.
100 CP3 CP2 1 0.15300 334720.
101 C CP2 1 0.15300 334720.
102 OS C 1 0.14350 251040.
103 C1 OS 1 0.14350 251040.
104 ; Added by RMS & EAB, Oct 95
105 CR5 HC 1 0.10900 292880.
106 C1 HC 1 0.10900 292880.
107 C2 HC 1 0.10900 292880.
108 C3 HC 1 0.10900 292880.
110 ; get the constraint distances
111 #include "ff_dum.itp"
113 [ constrainttypes ]
114 ; now the constraints for the rigid NH3 groups
115 MNH3 C 2 DC_MNC1
116 MNH3 C1 2 DC_MNC2
117 MNH3 C2 2 DC_MNC2
118 MNH3 MNH3 2 DC_MNMN
119 ; now the constraints for the rigid CH3 groups
120 MCH3 N 2 DC_MCN
121 MCH3 S 2 DC_MCS
122 MCH3 C 2 DC_MCC
123 MCH3 CB 2 DC_MCC
124 MCH3 C1 2 DC_MCC
125 MCH3 C2 2 DC_MCC
126 MCH3 NR6* 2 DC_MCNR
127 MCH3 MCH3 2 DC_MCMC
128 ; and the angle-constraining bonds for OH and SH groups in proteins:
129 C2 HS 2 DC_CS
130 C2 HO 2 DC_CO
131 C1 HO 2 DC_CO
132 CB HO 2 DC_CO
133 C HO 2 DC_CO
134 P HO 2 DC_PO
136 [ angletypes ]
137 ; i j k func tHC cth
138 HO OA C 1 109.500 397.480
139 HO OA C1 1 109.500 397.480
140 HO OA C2 1 109.500 397.480
141 HO OA CB 1 109.500 397.480
142 P OA HO 1 109.500 397.480
143 CS1 OA HO 1 109.500 397.480
144 CS2 OA HO 1 109.500 397.480
145 HW OW HW 1 109.500 502.080
146 C1 N C 1 122.000 502.080
147 C2 N C 1 122.000 502.080
148 C2 N C1 1 116.000 502.080
149 C3 N C 1 117.000 502.080
150 C3 N C1 1 125.000 502.080
151 C3 N C2 1 125.000 502.080
152 H N C 1 123.000 292.880
153 H N C1 1 115.000 376.560
154 H N C2 1 115.000 376.560
155 H N C3 1 120.000 376.560
156 H NT C 1 120.000 292.880
157 H NT C1 1 120.000 376.560
158 H NT C2 1 120.000 376.560
159 H NT CB 1 120.000 292.880
160 H NT H 1 120.000 334.720
161 H NL C 1 109.500 376.560
162 H NL C1 1 109.500 376.560
163 H NL C2 1 109.500 376.560
164 H NL H 1 109.500 334.720
165 CR51 NR5 CR51 1 108.000 418.400
166 CB NR5 CR51 1 108.000 418.400
167 FE NR5 CR51 1 125.000 251.040
168 CR51 NR5* CR51 1 108.000 418.400
169 CB NR5* CR51 1 108.000 418.400
170 CS1 NR5* CR51 1 126.000 418.400
171 CS1 NR5* CB 1 126.000 418.400
172 H NR5* CR51 1 126.000 376.560
173 H NR5* CB 1 126.000 376.560
174 CB NP CB 1 108.000 418.400
175 FE NP CB 1 126.000 418.400
176 OM C OM 1 126.000 502.080
177 OA C O 1 124.000 502.080
178 N C O 1 124.000 502.080
179 NT C O 1 124.000 502.080
180 NL C O 1 124.000 502.080
181 C1 C O 1 121.000 502.080
182 C1 C OM 1 117.000 502.080
183 C1 C OA 1 115.000 502.080
184 C1 C N 1 115.000 502.080
185 C1 C NT 1 115.000 502.080
186 C2 C O 1 121.000 502.080
187 C2 C OM 1 117.000 502.080
188 C2 C OA 1 115.000 502.080
189 C2 C N 1 115.000 502.080
190 C2 C NT 1 115.000 502.080
191 C2 C NL 1 115.000 502.080
192 C3 C O 1 121.000 502.080
193 C3 C N 1 115.000 502.080
194 CB C O 1 121.000 502.080
195 CB C N 1 115.000 502.080
196 CB C NT 1 115.000 502.080
197 NZ C NZ 1 120.000 502.080
198 NE C NZ 1 120.000 502.080
199 C C1 N 1 109.500 460.240
200 C C1 NT 1 109.500 460.240
201 C C1 NL 1 109.500 460.240
202 C1 C1 OA 1 109.500 460.240
203 C1 C1 N 1 109.500 460.240
204 C1 C1 NT 1 109.500 460.240
205 C1 C1 NL 1 109.500 460.240
206 C1 C1 C 1 109.500 460.240
207 C1 C1 C1 1 111.000 460.240
208 C2 C1 OA 1 109.500 460.240
209 C2 C1 N 1 109.500 460.240
210 C2 C1 NT 1 109.500 460.240
211 C2 C1 NL 1 109.500 460.240
212 C2 C1 C 1 109.500 460.240
213 C2 C1 C1 1 111.000 460.240
214 C2 C1 C2 1 109.500 460.240
215 C3 C1 OA 1 111.000 460.240
216 C3 C1 N 1 109.500 460.240
217 C3 C1 NT 1 109.500 460.240
218 C3 C1 NL 1 109.500 460.240
219 C3 C1 C 1 109.500 460.240
220 C3 C1 C1 1 111.000 460.240
221 C3 C1 C2 1 111.000 460.240
222 C3 C1 C3 1 111.000 460.240
223 SI C1 C3 1 109.500 460.240
224 C C2 N 1 109.500 460.240
225 C C2 NT 1 109.500 460.240
226 C C2 NL 1 109.500 460.240
227 C1 C2 OA 1 109.500 460.240
228 C1 C2 N 1 109.500 460.240
229 C1 C2 C 1 111.000 460.240
230 C1 C2 C1 1 109.500 460.240
231 C2 C2 OM 1 109.500 460.240
232 C2 C2 OA 1 109.500 460.240
233 C2 C2 N 1 109.500 460.240
234 C2 C2 NT 1 109.500 460.240
235 C2 C2 NL 1 109.500 460.240
236 C2 C2 C 1 111.000 460.240
237 C2 C2 C1 1 111.000 460.240
238 C2 C2 C2 1 111.000 460.240
239 C3 C2 OM 1 109.500 460.240
240 C3 C2 OA 1 111.000 460.240
241 C3 C2 C2 1 111.000 460.240
242 C3 C2 C1 1 111.000 460.240
243 CB C2 OM 1 109.500 460.240
244 CB C2 C1 1 111.000 460.240
245 CB C2 C2 1 111.000 460.240
246 S C2 C1 1 113.000 460.240
247 S C2 C2 1 113.000 460.240
248 NE C2 C2 1 109.500 460.240
249 OS C2 C1 1 111.000 460.240
250 NR6* C2 C1 1 111.000 460.240
251 NR6* C2 CB 1 109.500 460.240
252 NR6* C2 CS1 1 109.500 460.240
253 NR5* CR51 NR5 1 108.000 418.400
254 NR5* CR51 NR5* 1 108.000 418.400
255 CB CR51 NR5 1 108.000 418.400
256 CB CR51 NR5* 1 108.000 418.400
257 CR61 CR61 CR61 1 120.000 418.400
258 CB CR61 C2 1 126.000 418.400
259 CB CR61 CR61 1 120.000 418.400
260 CB CR61 CB 1 120.000 418.400
261 NR6 CR61 CB 1 120.000 418.400
262 NR6 CR61 NR6 1 120.000 418.400
263 NR6* CR61 CR61 1 120.000 418.400
264 NR6* CR61 CB 1 120.000 418.400
265 CS2 CR61 CR61 1 120.000 418.400
266 C2 CB NR5 1 126.000 418.400
267 C2 CB NR5* 1 126.000 418.400
268 CR51 CB NR5 1 108.000 418.400
269 CR51 CB NR5* 1 108.000 418.400
270 CR51 CB C2 1 126.000 418.400
271 CR61 CB OA 1 120.000 418.400
272 CR61 CB NT 1 120.000 418.400
273 CR61 CB NR5* 1 132.000 418.400
274 CR61 CB NP 1 126.000 418.400
275 CR61 CB C 1 120.000 418.400
276 CR61 CB C2 1 120.000 418.400
277 CR61 CB C3 1 120.000 418.400
278 CR61 CB CR61 1 120.000 418.400
279 CB CB O 1 120.000 418.400
280 CB CB NT 1 120.000 418.400
281 CB CB NR5 1 108.000 418.400
282 CB CB NR5* 1 108.000 418.400
283 CB CB NP 1 108.000 418.400
284 CB CB C2 1 126.000 418.400
285 CB CB C3 1 120.000 418.400
286 CB CB CR51 1 108.000 418.400
287 CB CB CR61 1 120.000 418.400
288 CB CB CB 1 120.000 418.400
289 NR6 CB O 1 120.000 418.400
290 NR6 CB NT 1 120.000 418.400
291 NR6 CB NR5* 1 132.000 418.400
292 NR6 CB C2 1 120.000 418.400
293 NR6 CB CR61 1 120.000 418.400
294 NR6 CB CB 1 120.000 418.400
295 NR6 CB NR6 1 120.000 418.400
296 NR6* CB O 1 120.000 418.400
297 NR6* CB NT 1 120.000 418.400
298 NR6* CB CR61 1 120.000 418.400
299 NR6* CB CB 1 120.000 418.400
300 NR6* CB NR6 1 120.000 418.400
301 NR6* CB NR6* 1 120.000 418.400
302 CS2 CB C 1 120.000 418.400
303 CS2 CB C2 1 120.000 418.400
304 CS2 CB CR61 1 120.000 418.400
305 CS2 CB NR6 1 120.000 418.400
306 C3 S O 1 107.000 460.240
307 C3 S C2 1 100.000 460.240
308 C3 S C3 1 97.000 460.240
309 HS S C2 1 96.000 397.480
310 S S C2 1 104.000 460.240
311 NP FE NR5 1 115.000 41.840
312 NP FE NP 1 90.000 418.400
313 H NZ C 1 120.000 292.880
314 H NZ H 1 120.000 334.720
315 C2 NE C 1 124.000 502.080
316 H NE C 1 120.000 292.880
317 H NE C2 1 116.000 376.560
318 OM P OM 1 120.000 585.760
319 OA P OM 1 109.600 397.480
320 OS P OM 1 109.600 397.480
321 OS P OA 1 103.000 397.480
322 OS P OS 1 103.000 397.480
323 P OS C2 1 120.000 397.480
324 P OS P 1 120.000 397.480
325 CS1 OS P 1 120.000 397.480
326 CS1 OS CS1 1 109.500 334.720
327 CS2 OS P 1 120.000 397.480
328 SI OS CS1 1 120.000 397.480
329 SI OS CS2 1 120.000 397.480
330 SI OS SI 1 155.000 397.480
331 OS CS1 NR5* 1 109.500 284.512
332 CS1 CS1 OA 1 109.500 284.512
333 CS1 CS1 NR5* 1 109.500 284.512
334 CS1 CS1 OS 1 109.500 284.512
335 CS1 CS1 CS1 1 109.500 251.040
336 NR6* CS1 C2 1 109.500 251.040
337 NR6* CS1 OS 1 109.500 284.512
338 NR6* CS1 CS1 1 109.500 251.040
339 CS2 CS1 OA 1 109.500 284.512
340 CS2 CS1 NR5* 1 109.500 284.512
341 CS2 CS1 C2 1 109.500 251.040
342 CS2 CS1 OS 1 109.500 284.512
343 CS2 CS1 CS1 1 109.500 251.040
344 CS2 CS1 NR6* 1 109.500 251.040
345 CB NR6 CR61 1 120.000 418.400
346 CB NR6 CB 1 120.000 418.400
347 C3 NR6* C2 1 120.000 418.400
348 CR61 NR6* CR61 1 120.000 418.400
349 CB NR6* C2 1 120.000 418.400
350 CB NR6* C3 1 120.000 418.400
351 CB NR6* CR61 1 120.000 418.400
352 CB NR6* CB 1 120.000 418.400
353 H NR6* C2 1 120.000 376.560
354 H NR6* CB 1 120.000 376.560
355 CS1 NR6* CR61 1 120.000 418.400
356 CS1 NR6* CB 1 120.000 418.400
357 CS1 NR6* H 1 120.000 376.560
358 CS2 NR6* CB 1 120.000 418.400
359 CS2 NR6* H 1 120.000 376.560
360 CB CS2 CR61 1 120.000 418.400
361 CS1 CS2 OA 1 109.500 284.512
362 CS1 CS2 OS 1 109.500 284.512
363 CS1 CS2 CS1 1 109.500 251.040
364 NR6* CS2 CB 1 120.000 418.400
365 NR6* CS2 CS1 1 120.000 418.400
366 C1 SI C1 1 109.500 397.480
367 OS SI C1 1 109.500 397.480
368 OS SI OS 1 109.500 397.480
369 F C F 1 107.600 460.240
370 C2 C F 1 111.400 460.240
371 C C2 OA 1 110.900 460.240
372 CS1 OS C2 1 112.900 397.480
373 OS C2 C2 1 107.900 460.240
374 CR6 CR6 HCR 1 120.000 376.560
375 CR5 CR6 HCR 1 120.000 376.560
376 CB CR6 HCR 1 120.000 376.560
377 CB CR5 HCR 1 120.000 376.560
378 NR5* CR5 HCR 1 120.000 376.560
379 NR5* CR6 HCR 1 120.000 376.560
380 CB CR51 CR51 1 108.000 418.400
381 H N H 1 109.500 334.720
382 C C1 OA 1 109.500 460.240
383 NL C1 C3 1 109.500 460.240
384 C2 S S 1 104.000 460.240
385 NR5* CB CR61 1 132.000 418.400
386 C1 CB NR5 1 126.000 418.400
387 ; CB NR5 CR51 1 125.000 251.040
388 CB C NR6* 1 120.000 418.400
389 O C NR6* 1 120.000 418.400
390 C NR6* H 1 120.000 376.560
391 CB CB C 1 120.000 418.400
392 NR6 CB C 1 120.000 418.400
393 C NR6* C 1 120.000 418.400
394 NR6 CB NR6* 1 120.000 418.400
395 NR6 CB O 1 120.000 418.400
396 C2 NT C1 1 116.000 502.080
397 CR5 CB C2 1 126.000 418.400
398 CB CB CR5 1 108.000 418.400
399 CB CR5 NR5* 1 108.000 418.400
400 CB CB CR6 1 120.000 418.400
401 H NR5* CR5 1 126.000 376.560
402 CB NR5* CR5 1 108.000 418.400
403 CR6 CB NR5* 1 132.000 418.400
404 CB CR6 C2 1 126.000 418.400
405 CB CR6 CR6 1 120.000 418.400
406 CB CR6 CB 1 120.000 418.400
407 NR6 CR6 CB 1 120.000 418.400
408 CR6 CR6 CR6 1 120.000 418.400
409 CR6 CB C2 1 120.000 418.400
410 CR6 CB CR6 1 120.000 418.400
411 CB CR6 C2 1 126.000 418.400
412 CB CR6 CR6 1 120.000 418.400
413 CB CR6 CB 1 120.000 418.400
414 NR6 CR6 CB 1 120.000 418.400
415 NR6 CR6 NR6 1 120.000 418.400
416 NR6* CR6 CR6 1 120.000 418.400
417 NR6* CR6 CB 1 120.000 418.400
418 CS2 CR6 CR6 1 120.000 418.400
419 CR6 CB OA 1 120.000 418.400
420 CR6 CB NT 1 120.000 418.400
421 CR6 CB NR5* 1 132.000 418.400
422 CR6 CB NP 1 126.000 418.400
423 CR6 CB C 1 120.000 418.400
424 CR6 CB C2 1 120.000 418.400
425 CR6 CB C3 1 120.000 418.400
426 CR6 CB CR6 1 120.000 418.400
427 CP2 CP2 CP2 1 111.000 460.240
428 CP2 CP2 CP3 1 111.000 460.240
429 C CP2 CP2 1 111.000 460.240
430 O C CP2 1 121.000 502.080
431 OA C CP2 1 115.000 502.080
432 OS C CP2 1 121.000 502.080
433 ; C1 C2 OS 1 121.000 502.080
434 C1 OS C 1 119.000 397.480
435 C2 C1 OS 1 106.000 397.480
436 OS C O 1 124.000 397.480
437 C2 OS C 1 119.000 397.480
439 ; Added by DvdS, Oct 95
440 NL C1 HC 1 109.500 292.880 ; N-terminus
441 NT C1 HC 1 109.500 292.880 ; N-terminus
442 NR5* CB CR5 1 108.000 418.400 ; HIS stuff
443 CB CR5 HC 1 126.000 292.880
444 NR5* CR5 HC 1 126.000 292.880
445 NR5* CR5 NR5* 1 108.000 418.400
446 CR5 NR5* CR5 1 108.000 418.400
447 NR5 CB CR5 1 108.000 418.400
448 CB NR5 CR5 1 108.000 418.400
449 NR5 CR5 HC 1 126.000 292.880
450 NR5 CR5 NR5* 1 126.000 292.880
451 CB CR5 NR5 1 108.000 418.400
452 HC CR5 NR5 1 126.000 292.880
453 CR5 NR5 CR5 1 108.000 418.400
455 ; Added by RMS & EAB, Oct 95
456 C1 C3 HC 1 109.500 292.880
457 C2 C3 HC 1 109.500 292.880
458 C3 C3 HC 1 109.500 292.880
459 S C3 HC 1 109.500 292.880
460 HC C3 HC 1 109.500 292.880
461 HC C2 HC 1 109.500 292.880
462 HC C1 HC 1 109.500 292.880
463 N C2 HC 1 109.500 292.880
464 NT C2 HC 1 109.500 292.880
465 NL C2 HC 1 109.500 292.880
466 C C2 HC 1 109.500 292.880
467 CB C2 HC 1 109.500 292.880
468 C1 C2 HC 1 109.500 292.880
469 C2 C2 HC 1 109.500 292.880
470 C3 C2 HC 1 109.500 292.880
471 S C2 HC 1 109.500 292.880
472 C C2 HC 1 109.500 292.880
473 NE C2 HC 1 109.500 292.880
474 OA C2 HC 1 109.500 292.880
475 C C1 HC 1 109.500 292.880
476 N C1 HC 1 109.500 292.880
477 OA C1 HC 1 109.500 292.880
478 C1 C1 HC 1 109.500 292.880
479 C2 C1 HC 1 109.500 292.880
480 C3 C1 HC 1 109.500 292.880
481 C C1 HC 1 109.500 292.880
483 [ dihedraltypes ]
484 ; i l func q0 cq
485 NR5* NR5 2 0.000 167.360
486 NR5* NR5* 2 0.000 167.360
487 C O 2 0.000 167.360
488 C OM 2 0.000 167.360
489 C NT 2 0.000 167.360
490 C1 OA 2 35.264 334.720
491 C1 C1 2 35.264 334.720
492 C2 N 2 0.000 167.360
493 C2 NT 2 0.000 167.360
494 C2 C 2 0.000 167.360
495 C2 C1 2 35.264 334.720
496 C3 C1 2 35.264 334.720
497 CR51 NR5 2 0.000 167.360
498 CR51 NR5* 2 0.000 167.360
499 CR51 CR51 2 0.000 167.360
500 CR61 CR61 2 0.000 167.360
501 CB O 2 0.000 167.360
502 CB OA 2 0.000 167.360
503 CB NT 2 0.000 167.360
504 CB NR5 2 0.000 167.360
505 CB NR5* 2 0.000 167.360
506 CB NP 2 0.000 167.360
507 CB C 2 0.000 167.360
508 CB C2 2 0.000 167.360
509 CB C3 2 0.000 167.360
510 CB CR51 2 0.000 167.360
511 CB CR61 2 0.000 167.360
512 CB CB 2 0.000 167.360
513 H N 2 0.000 167.360
514 H NT 2 0.000 167.360
515 H NL 2 35.264 334.720
516 H NR5* 2 0.000 167.360
517 FE NP 2 0.000 167.360
518 NZ C 2 0.000 167.360
519 NE C 2 0.000 167.360
520 NE H 2 0.000 167.360
521 CS1 NR5* 2 0.000 167.360
522 CS1 C2 2 35.264 334.720
523 CS1 CB 2 0.000 167.360
524 CS1 CS1 2 35.264 334.720
525 NR6 CR61 2 0.000 167.360
526 NR6 CB 2 0.000 167.360
527 NR6 NR6 2 0.000 167.360
528 NR6* C2 2 0.000 167.360
529 NR6* C3 2 0.000 167.360
530 NR6* CR61 2 0.000 167.360
531 NR6* CB 2 0.000 167.360
532 NR6* H 2 0.000 167.360
533 NR6* CS1 2 0.000 167.360
534 NR6* NR6 2 0.000 167.360
535 NR6* NR6* 2 0.000 167.360
536 CS2 CB 2 0.000 167.360
537 CS2 CS1 2 35.264 334.720
538 CS2 NR6* 2 0.000 167.360
539 SI C1 2 35.264 334.720
540 C C1 2 0.000 167.360
541 NR6 C 2 0.000 167.360
542 C C 2 0.000 167.360
543 C NR6* 2 0.000 167.360
544 NR6 C2 2 0.000 167.360
545 CR5 HCR 2 0.000 167.360
546 CR6 HCR 2 0.000 167.360
547 CR5 CR5 2 0.000 167.360
548 CB CR5 2 0.000 167.360
549 NR6 CR5 2 0.000 167.360
550 NR6* CR5 2 0.000 167.360
551 CR5 NR5 2 0.000 167.360
552 CR5 NR5* 2 0.000 167.360
553 CR5 CR5 2 0.000 167.360
554 CB CR5 2 0.000 167.360
555 CB CR6 2 0.000 167.360
556 CR6 CR6 2 0.000 167.360
557 OS C 2 0.000 167.360
558 C O 2 0.000 167.360
559 C1 OS 2 35.264 334.720
560 C1 OA 2 35.264 334.720
561 ; Added DvdS, Oct 95
562 CR5 HC 2 0.000 167.360
564 [ dihedraltypes ]
565 ; j k func phi0 cp mult
566 C OA 1 180.000 16.736 2
567 C N 1 180.000 33.472 2
568 C NT 1 180.000 33.472 2
569 C NL 1 0.000 3.766 3
570 C1 OA 1 0.000 1.255 3
571 C1 N 1 180.000 0.418 6
572 C1 NT 1 0.000 3.766 6
573 C1 NL 1 0.000 3.766 3
574 C1 C 1 0.000 0.418 6
575 C1 C1 1 0.000 5.858 3
576 C2 OA 1 0.000 1.255 3
577 C2 N 1 180.000 0.418 6
578 C2 NT 1 0.000 3.766 6
579 C2 NL 1 0.000 3.766 3
580 C2 C 1 0.000 0.418 6
581 C2 C1 1 0.000 5.858 3
582 C2 C2 1 0.000 5.858 3
583 CB OA 1 180.000 7.113 2
584 CB NT 1 180.000 33.472 2
585 CB C 1 180.000 5.858 2
586 CB C2 1 0.000 0.418 6
587 CB CR61 1 180.000 41.840 2
588 S C2 1 0.000 2.929 3
589 S S 1 0.000 16.736 2
590 FE NR5 1 0.000 0.000 4
591 NZ C 1 180.000 33.472 2
592 NE C 1 180.000 33.472 2
593 NE C2 1 180.000 0.418 6
594 ; two or three dihedral potentials are needed over some bonds,
595 ; put the parameters in your topology manually
596 ; P OA 1 0.000 1.046 3
597 ; P OA 1 0.000 3.138 2
598 OS C2 1 0.000 3.766 3
599 ; OS P 1 0.000 1.046 3
600 ; OS P 1 0.000 3.138 2
601 CS1 OA 1 0.000 1.255 3
602 CS1 NR5* 1 0.000 0.000 2
603 CS1 C2 1 0.000 5.858 3
604 CS1 OS 1 0.000 3.766 3
605 ; CS1 CS1 1 0.000 5.858 3
606 ; CS1 CS1 1 0.000 0.418 2
607 ; CS1 CS1 1 0.000 2.092 2
608 NR6 CB 1 180.000 33.472 2
609 NR6* C2 1 0.000 0.418 6
610 NR6* CB 1 180.000 33.472 2
611 NR6* CS1 1 0.000 0.000 2
612 CS2 OA 1 0.000 1.255 3
613 CS2 OS 1 0.000 3.766 3
614 ; CS2 CS1 1 0.000 5.858 3
615 ; CS2 CS1 1 0.000 0.418 2
616 ; CS2 CS1 1 0.000 2.092 2
617 SI C1 1 0.000 5.858 3
618 SI OS 1 0.000 3.766 3
619 C CP2 1 0.000 0.418 6
620 C1 OS 1 0.000 3.766 3
621 C OS 1 0.000 3.766 3
622 CP2 CP2 1 0.000 0.418 6
624 ; Added DvdS
625 C1 C3 1 180.000 0.418 6
626 C2 C3 1 180.000 0.418 6
627 S C3 1 180.000 0.418 6
629 [ dihedraltypes ]
630 CP2 CP2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495
631 C2 C2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495