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Add link to paper explaining GROMOS twin-range issues.
[gromacs.git] / share / top / refi_aa.dat
blobdbc01488f44740deb897f43581afce87dd367e83
1 #
2 # Modified 980924 by Adam Kirrander to include some hydrogen-angles
3 #
4 # Modified 980930 by Adam Kirrander changing distances and angles of
5 # trp,his,phe and tyr rings to engh-hubers that have been lsq-fitted
6 # into a consistent flat structure.
7 #
8 # 981007
9 # Corrected phe,tyr and his. e.g. some distances were miltply defined (CG-CD2)
10 #
11 # 981012
12 # Changed the name of CD1 to CD in Ile to be consistent with gromacs
13 #
14 .bonds_angles t 955 72
15 residue ALA
16 bond_distance N C- 1.329 0.02
17 bond_distance CA N 1.458 0.02
18 bond_distance CB CA 1.521 0.02
19 bond_distance C CA 1.525 0.02
20 bond_distance O C 1.231 0.02
21 bond_angle N C- CA- 116.200 2.0
22 bond_angle CA N C- 121.700 2.0
23 bond_angle CB CA N 110.400 2.0
24 bond_angle C CA N 111.200 2.0
25 bond_angle C CA CB 110.200 2.0
26 bond_angle O C CA 120.800 2.0
27 bond_angle O C N+ 123.000 2.0
28 # Peptide-unit
29 bond_angle H N C- 123.300 2.0
30 bond_angle H N CA 115.000 2.0
31 # end
32 torsion_flexible N C- CA- N- 180.000 20.
33 torsion_fixed CA N C- CA- 180.000 2.0
34 torsion_fixed N CA C CB -123.000 2.0
35 torsion_flexible C CA N C- 180.000 20.
36 torsion_fixed CA C N+ O 180.000 2.0
37 residue ARG
38 bond_distance N C- 1.329 0.02
39 bond_distance CA N 1.458 0.02
40 bond_distance CB CA 1.530 0.02
41 bond_distance CG CB 1.520 0.02
42 bond_distance CD CG 1.520 0.02
43 bond_distance NE CD 1.460 0.02
44 bond_distance CZ NE 1.329 0.02
45 bond_distance NH2 CZ 1.326 0.02
46 bond_distance NH1 CZ 1.326 0.02
47 bond_distance C CA 1.525 0.02
48 bond_distance O C 1.231 0.02
49 bond_angle N C- CA- 116.200 2.0
50 bond_angle CA N C- 121.700 2.0
51 bond_angle CB CA N 110.500 2.0
52 bond_angle CG CB CA 114.100 2.0
53 bond_angle CD CG CB 111.300 2.0
54 bond_angle NE CD CG 112.000 2.0
55 bond_angle CZ NE CD 124.200 2.0
56 bond_angle NH2 CZ NE 120.000 2.0
57 bond_angle NH1 CZ NE 120.000 2.0
58 bond_angle NH1 CZ NH2 120.000 2.0
59 bond_angle C CA N 111.200 2.0
60 bond_angle C CA CB 110.200 2.0
61 bond_angle O C CA 120.800 2.0
62 bond_angle O C N+ 123.000 2.0
63 # Peptide-unit
64 bond_angle H N C- 123.300 2.0
65 bond_angle H N CA 115.000 2.0
66 # end
67 torsion_flexible N C- CA- N- 180.000 20.
68 torsion_fixed CA N C- CA- 180.000 2.0
69 torsion_fixed N CA C CB -123.000 2.0
70 torsion_flexible CG CB CA N 180.000 20.
71 torsion_flexible CD CG CB CA 180.000 20.
72 torsion_flexible NE CD CG CB 180.000 20.
73 torsion_flexible CZ NE CD CG 180.000 20.
74 torsion_fixed NE CZ NH1 NH2 180.000 2.0
75 torsion_fixed NH1 CZ NE CD 0.000 2.0
76 torsion_flexible C CA N C- 180.000 20.
77 torsion_fixed CA C N+ O 180.000 2.0
78 residue ASN
79 bond_distance N C- 1.329 0.02
80 bond_distance CA N 1.458 0.02
81 bond_distance CB CA 1.530 0.02
82 bond_distance CG CB 1.516 0.02
83 bond_distance OD1 CG 1.231 0.02
84 bond_distance ND2 CG 1.328 0.02
85 bond_distance C CA 1.525 0.02
86 bond_distance O C 1.231 0.02
87 bond_angle N C- CA- 116.200 2.0
88 bond_angle CA N C- 121.700 2.0
89 bond_angle CB CA N 110.500 2.0
90 bond_angle CG CB CA 112.600 2.0
91 bond_angle OD1 CG CB 120.800 2.0
92 bond_angle ND2 CG CB 116.400 2.0
93 bond_angle ND2 CG OD1 122.800 2.0
94 bond_angle C CA N 111.200 2.0
95 bond_angle C CA CB 110.200 2.0
96 bond_angle O C CA 120.800 2.0
97 bond_angle O C N+ 123.000 2.0
98 # Peptide-unit
99 bond_angle H N C- 123.300 2.0
100 bond_angle H N CA 115.000 2.0
101 # end
102 torsion_flexible N C- CA- N- 180.000 20.
103 torsion_fixed CA N C- CA- 180.000 2.0
104 torsion_fixed N CA C CB -123.000 2.0
105 torsion_flexible CG CB CA N 180.000 20.
106 torsion_fixed CB CG ND2 OD1 180.000 2.0
107 torsion_flexible ND2 CG CB CA 0.000 20.
108 torsion_flexible C CA N C- 180.000 20.
109 torsion_fixed CA C N+ O 180.000 2.0
110 residue ASP
111 bond_distance N C- 1.329 0.02
112 bond_distance CA N 1.458 0.02
113 bond_distance CB CA 1.530 0.02
114 bond_distance CG CB 1.516 0.02
115 bond_distance OD1 CG 1.249 0.02
116 bond_distance OD2 CG 1.249 0.02
117 bond_distance C CA 1.525 0.02
118 bond_distance O C 1.231 0.02
119 bond_angle N C- CA- 116.200 2.0
120 bond_angle CA N C- 121.700 2.0
121 bond_angle CB CA N 110.500 2.0
122 bond_angle CG CB CA 112.600 2.0
123 bond_angle OD1 CG CB 118.400 2.0
124 bond_angle OD2 CG CB 118.400 2.0
125 bond_angle OD2 CG OD1 123.200 2.0
126 bond_angle C CA N 111.200 2.0
127 bond_angle O C CA 120.800 2.0
128 bond_angle C CA CB 110.200 2.0
129 bond_angle O C N+ 123.000 2.0
130 # Peptide-unit
131 bond_angle H N C- 123.300 2.0
132 bond_angle H N CA 115.000 2.0
133 # end
134 torsion_flexible N C- CA- N- 180.000 20.
135 torsion_fixed CA N C- CA- 180.000 2.0
136 torsion_fixed N CA C CB -123.000 2.0
137 torsion_flexible CG CB CA N 180.000 20.
138 torsion_fixed CB CG OD2 OD1 180.000 2.0
139 torsion_flexible OD2 CG CB CA 0.000 20.
140 torsion_flexible C CA N C- 180.000 20.
141 torsion_fixed CA C N+ O 180.000 2.0
142 residue CSH
143 bond_distance N C- 1.329 0.02
144 bond_distance CA N 1.458 0.02
145 bond_distance CB CA 1.530 0.02
146 bond_distance SG CB 1.808 0.02
147 bond_distance C CA 1.525 0.02
148 bond_distance O C 1.231 0.02
149 bond_angle N C- CA- 116.200 2.0
150 bond_angle CA N C- 121.700 2.0
151 bond_angle CB CA N 110.500 2.0
152 bond_angle SG CB CA 114.400 2.0
153 bond_angle C CA N 111.200 2.0
154 bond_angle C CA CB 110.200 2.0
155 bond_angle O C CA 120.800 2.0
156 bond_angle O C N+ 123.000 2.0
157 # Peptide-unit
158 bond_angle H N C- 123.300 2.0
159 bond_angle H N CA 115.000 2.0
160 # end
161 torsion_flexible N C- CA- N- 180.000 20.
162 torsion_fixed CA N C- CA- 180.000 2.0
163 torsion_fixed N CA C CB -123.000 2.0
164 torsion_flexible SG CB CA N 180.000 20.
165 torsion_flexible C CA N C- 180.000 20.
166 torsion_fixed CA C N+ O 180.000 2.0
167 residue CYS
168 bond_distance N C- 1.329 0.02
169 bond_distance CA N 1.458 0.02
170 bond_distance CB CA 1.530 0.02
171 bond_distance SG CB 1.822 0.02
172 bond_distance SGZ SG 2.030 0.02
173 bond_distance CBZ SGZ 1.822 0.02
174 bond_distance CAZ CBZ 1.530 0.02
175 bond_distance C CA 1.525 0.02
176 bond_distance O C 1.231 0.02
177 bond_angle N C- CA- 116.200 2.0
178 bond_angle CA N C- 121.700 2.0
179 bond_angle CB CA N 110.500 2.0
180 bond_angle SG CB CA 114.400 2.0
181 bond_angle SGZ SG CB 103.800 2.0
182 bond_angle CBZ SGZ SG 103.800 2.0
183 bond_angle CAZ CBZ SGZ 114.400 2.0
184 bond_angle C CA N 111.200 2.0
185 bond_angle C CA CB 110.200 2.0
186 bond_angle O C CA 120.800 2.0
187 bond_angle O C N+ 123.000 2.0
188 # Peptide-unit
189 bond_angle H N C- 123.300 2.0
190 bond_angle H N CA 115.000 2.0
191 # end
192 torsion_fixed CA N C- CA- 180.000 2.0
193 torsion_fixed N CA C CB -123.000 2.0
194 torsion_flexible SG CB CA N 180.000 20.
195 torsion_flexible SGZ SG CB CA 0.000 20.
196 torsion_flexible CBZ SGZ SG CB 0.000 20.
197 torsion_flexible CAZ CBZ SGZ SG 0.000 20.
198 torsion_flexible C CA N C- 180.000 20.
199 torsion_fixed CA C N+ O 180.000 2.0
200 residue GLN
201 bond_distance N C- 1.329 0.02
202 bond_distance CA N 1.458 0.02
203 bond_distance CB CA 1.530 0.02
204 bond_distance CG CB 1.520 0.02
205 bond_distance CD CG 1.516 0.02
206 bond_distance OE1 CD 1.231 0.02
207 bond_distance NE2 CD 1.328 0.02
208 bond_distance C CA 1.525 0.02
209 bond_distance O C 1.231 0.02
210 bond_angle N C- CA- 116.200 2.0
211 bond_angle CA N C- 121.700 2.0
212 bond_angle CB CA N 110.500 2.0
213 bond_angle CG CB CA 114.100 2.0
214 bond_angle CD CG CB 112.600 2.0
215 bond_angle OE1 CD CG 120.800 2.0
216 bond_angle NE2 CD CG 126.400 2.0
217 bond_angle NE2 CD OE1 112.800 2.0
218 bond_angle C CA N 111.200 2.0
219 bond_angle C CA CB 110.200 2.0
220 bond_angle O C CA 120.800 2.0
221 bond_angle O C N+ 123.000 2.0
222 # Peptide-unit
223 bond_angle H N C- 123.300 2.0
224 bond_angle H N CA 115.000 2.0
225 # end
226 torsion_flexible N C- CA- N- 180.000 20.
227 torsion_fixed CA N C- CA- 180.000 2.0
228 torsion_fixed N CA C CB -123.000 2.0
229 torsion_flexible CG CB CA N 180.000 20.
230 torsion_flexible CD CG CB CA 180.000 20.
231 torsion_fixed CG CD NE2 OE1 180.000 2.0
232 torsion_flexible NE2 CD CG CB 0.000 20.
233 torsion_flexible C CA N C- 180.000 20.
234 torsion_fixed CA C N+ O 180.000 2.0
235 residue GLU
236 bond_distance N C- 1.329 0.02
237 bond_distance CA N 1.458 0.02
238 bond_distance CB CA 1.530 0.02
239 bond_distance CG CB 1.520 0.02
240 bond_distance CD CG 1.516 0.02
241 bond_distance OE1 CD 1.249 0.02
242 bond_distance OE2 CD 1.249 0.02
243 bond_distance C CA 1.525 0.02
244 bond_distance O C 1.231 0.02
245 bond_angle N C- CA- 116.200 2.0
246 bond_angle CA N C- 121.700 2.0
247 bond_angle CB CA N 110.500 2.0
248 bond_angle CG CB CA 114.100 2.0
249 bond_angle CD CG CB 112.600 2.0
250 bond_angle OE1 CD CG 118.400 2.0
251 bond_angle OE2 CD CG 118.400 2.0
252 bond_angle OE2 CD OE1 123.200 2.0
253 bond_angle C CA N 111.200 2.0
254 bond_angle O C CA 120.800 2.0
255 bond_angle C CA CB 110.200 2.0
256 bond_angle O C N+ 123.000 2.0
257 # Peptide-unit
258 bond_angle H N C- 123.300 2.0
259 bond_angle H N CA 115.000 2.0
260 # end
261 torsion_flexible N C- CA- N- 180.000 20.
262 torsion_fixed CA N C- CA- 180.000 2.0
263 torsion_fixed N CA C CB -123.000 2.0
264 torsion_flexible CG CB CA N 180.000 20.
265 torsion_flexible CD CG CB CA 180.000 20.
266 torsion_fixed CG CD OE2 OE1 180.000 2.0
267 torsion_flexible OE2 CD CG CB 0.000 20.
268 torsion_flexible C CA N C- 180.000 20.
269 torsion_fixed CA C N+ O 180.000 2.0
270 residue GLY
271 bond_distance N C- 1.329 0.02
272 bond_distance CA N 1.451 0.02
273 bond_distance C CA 1.525 0.02
274 bond_distance O C 1.231 0.02
275 bond_angle N C- CA- 116.200 2.0
276 bond_angle CA N C- 121.700 2.0
277 bond_angle C CA N 111.200 2.0
278 bond_angle O C CA 120.800 2.0
279 bond_angle C CA CB 110.200 2.0
280 bond_angle O C N+ 123.000 2.0
281 # Peptide-unit
282 bond_angle H N C- 123.300 2.0
283 bond_angle H N CA 115.000 2.0
284 # end
285 torsion_flexible N C- CA- N- 180.000 20.
286 torsion_fixed CA N C- CA- 180.000 2.0
287 torsion_flexible C CA N C- 180.000 20.
288 torsion_fixed CA C N+ O 180.000 2.0
289 residue HIS
290 bond_distance N C- 1.329 0.02
291 bond_distance CA N 1.458 0.02
292 bond_distance CB CA 1.530 0.02
293 bond_distance CG CB 1.549 0.02
294 #bond_distance CD2 CG 1.354 0.02
295 bond_distance CD2 CG 1.3599 0.02
296 #bond_distance ND1 CG 1.378 0.02
297 bond_distance ND1 CG 1.3819 0.02
298 #bond_distance CE1 ND1 1.321 0.02
299 bond_distance CE1 ND1 1.3210 0.02
300 #bond_distance NE2 CE1 1.321 0.02
301 bond_distance NE2 CE1 1.3140 0.02
302 #bond_distance CD2 NE2 1.374 0.02
303 bond_distance CD2 NE2 1.3746 0.02
304 bond_distance C CA 1.525 0.02
305 bond_distance O C 1.231 0.02
306 bond_angle N C- CA- 116.200 2.0
307 bond_angle CA N C- 121.700 2.0
308 bond_angle CB CA N 110.500 2.0
309 bond_angle CG CB CA 113.800 2.0
310 #bond_angle CD2 CG CB 131.200 2.0
311 bond_angle CD2 CG CB 131.360 2.0
312 bond_angle ND1 CG CB 122.700 2.0
313 #bond_angle ND1 CG CD2 106.100 2.0
314 bond_angle ND1 CG CD2 105.940 2.0
315 #bond_angle CE1 ND1 CG 109.300 2.0
316 bond_angle CE1 ND1 CG 109.340 2.0
317 #bond_angle NE2 CE1 ND1 108.400 2.0
318 bond_angle NE2 CE1 ND1 108.510 2.0
319 #bond_angle CD2 NE2 CE1 109.000 2.0
320 bond_angle CD2 NE2 CE1 109.330 2.0
321 #bond_angle CG CD2 NE2 107.200 2.0
322 bond_angle CG CD2 NE2 106.880 2.0
323 bond_angle C CA N 111.200 2.0
324 bond_angle C CA CB 110.200 2.0
325 bond_angle O C CA 120.800 2.0
326 bond_angle O C N+ 123.000 2.0
327 # Peptide-unit
328 bond_angle H N C- 123.300 2.0
329 bond_angle H N CA 115.000 2.0
330 # end
331 # Hydrogens on the 5-ring
332 bond_angle HE1 CE1 ND1 125.745 2.0
333 bond_angle HE1 CE1 NE2 125.745 2.0
334 bond_angle HE2 NE2 CE1 125.335 2.0
335 bond_angle HE2 NE2 CD2 125.335 2.0
336 bond_angle HD2 CD2 CG 126.560 2.0
337 bond_angle HD2 CD2 NE2 126.560 2.0
338 # end
339 torsion_flexible N C- CA- N- 180.000 20.
340 torsion_fixed CA N C- CA- 180.000 2.0
341 torsion_fixed N CA C CB -123.000 2.0
342 torsion_flexible CG CB CA N 180.000 20.
343 torsion_fixed CB CG ND1 CD2 180.000 2.0
344 torsion_flexible ND1 CG CB CA 0.000 20.
345 torsion_fixed CE1 ND1 CG CB 180.000 2.0
346 torsion_fixed NE2 CE1 ND1 CG 0.000 2.0
347 torsion_fixed CD2 NE2 CE1 ND1 0.000 2.0
348 torsion_fixed CG CD2 NE2 CE1 0.000 2.0
349 torsion_flexible C CA N C- 180.000 20.
350 torsion_fixed CA C N+ O 180.000 2.0
351 residue ILE
352 bond_distance N C- 1.329 0.02
353 bond_distance CA N 1.458 0.02
354 bond_distance CB CA 1.540 0.02
355 bond_distance CG2 CB 1.521 0.02
356 bond_distance CG1 CB 1.530 0.02
357 bond_distance CD CG1 1.513 0.02
358 bond_distance C CA 1.525 0.02
359 bond_distance O C 1.231 0.02
360 bond_angle N C- CA- 116.200 2.0
361 bond_angle CA N C- 121.700 2.0
362 bond_angle CB CA N 111.500 2.0
363 bond_angle CG2 CB CA 110.500 2.0
364 bond_angle CG1 CB CA 110.400 2.0
365 bond_angle CG1 CB CG2 110.400 2.0
366 bond_angle CD CG1 CB 113.800 2.0
367 bond_angle C CA N 111.200 2.0
368 bond_angle C CA CB 110.200 2.0
369 bond_angle O C CA 120.800 2.0
370 bond_angle O C N+ 123.000 2.0
371 # Peptide-unit
372 bond_angle H N C- 123.300 2.0
373 bond_angle H N CA 115.000 2.0
374 # end
375 torsion_flexible N C- CA- N- 180.000 20.
376 torsion_fixed CA N C- CA- 180.000 2.0
377 torsion_fixed N CA C CB -122.000 2.0
378 torsion_fixed CA CB CG1 CG2 -123.000 2.0
379 torsion_flexible CG1 CB CA N 180.000 20.
380 torsion_flexible CD CG1 CB CA 180.000 20.
381 torsion_flexible C CA N C- 180.000 20.
382 torsion_fixed CA C N+ O 180.000 2.0
383 residue LEU
384 bond_distance N C- 1.329 0.02
385 bond_distance CA N 1.458 0.02
386 bond_distance CB CA 1.530 0.02
387 bond_distance CG CB 1.530 0.02
388 bond_distance CD1 CG 1.521 0.02
389 bond_distance CD2 CG 1.521 0.02
390 bond_distance C CA 1.525 0.02
391 bond_distance O C 1.231 0.02
392 bond_angle N C- CA- 116.200 2.0
393 bond_angle CA N C- 121.200 2.0
394 bond_angle CB CA N 110.500 2.0
395 bond_angle CG CB CA 116.300 2.0
396 bond_angle CD1 CG CB 110.700 2.0
397 bond_angle CD2 CG CB 110.700 2.0
398 bond_angle CD2 CG CD1 110.700 2.0
399 bond_angle C CA N 111.200 2.0
400 bond_angle C CA CB 110.200 2.0
401 bond_angle O C CA 120.800 2.0
402 bond_angle O C N+ 123.000 2.0
403 # Peptide-unit
404 bond_angle H N C- 123.300 2.0
405 bond_angle H N CA 115.500 2.0
406 # end
407 torsion_flexible N C- CA- N- 180.000 20.
408 torsion_fixed CA N C- CA- 180.000 2.0
409 torsion_fixed N CA C CB -123.000 2.0
410 torsion_flexible CG CB CA N 180.000 20.
411 torsion_fixed CB CG CD2 CD1 -123.000 2.0
412 torsion_flexible CD2 CG CB CA 180.000 20.
413 torsion_flexible C CA N C- 180.000 20.
414 torsion_fixed CA C N+ O 180.000 2.0
415 residue LYS
416 bond_distance N C- 1.329 0.02
417 bond_distance CA N 1.458 0.02
418 bond_distance CB CA 1.530 0.02
419 bond_distance CG CB 1.520 0.02
420 bond_distance CD CG 1.520 0.02
421 bond_distance CE CD 1.520 0.02
422 bond_distance NZ CE 1.489 0.02
423 bond_distance C CA 1.525 0.02
424 bond_distance O C 1.231 0.02
425 bond_angle N C- CA- 116.200 2.0
426 bond_angle CA N C- 121.200 2.0
427 bond_angle CB CA N 110.500 2.0
428 bond_angle CG CB CA 114.100 2.0
429 bond_angle CD CG CB 111.300 2.0
430 bond_angle CE CD CG 111.300 2.0
431 bond_angle NZ CE CD 111.900 2.0
432 bond_angle C CA N 111.200 2.0
433 bond_angle C CA CB 110.200 2.0
434 bond_angle O C CA 120.800 2.0
435 bond_angle O C N+ 123.000 2.0
436 # Peptide-unit
437 bond_angle H N C- 123.300 2.0
438 bond_angle H N CA 115.500 2.0
439 # end
440 torsion_flexible N C- CA- N- 180.000 20.
441 torsion_fixed CA N C- CA- 180.000 2.0
442 torsion_fixed N CA C CB -123.000 2.0
443 torsion_flexible CG CB CA N 180.000 20.
444 torsion_flexible CD CG CB CA 180.000 20.
445 torsion_flexible CE CD CG CB 180.000 20.
446 torsion_flexible NZ CE CD CG 180.000 20.
447 torsion_flexible C CA N C- 180.000 20.
448 torsion_fixed CA C N+ O 180.000 2.0
449 residue MET
450 bond_distance N C- 1.329 0.02
451 bond_distance CA N 1.458 0.02
452 bond_distance CB CA 1.530 0.02
453 bond_distance CG CB 1.520 0.02
454 bond_distance SD CG 1.803 0.02
455 bond_distance CE SD 1.791 0.02
456 bond_distance C CA 1.525 0.02
457 bond_distance O C 1.231 0.02
458 bond_angle N C- CA- 116.200 2.0
459 bond_angle CA N C- 121.200 2.0
460 bond_angle CB CA N 110.500 2.0
461 bond_angle CG CB CA 114.100 2.0
462 bond_angle SD CG CB 112.700 2.0
463 bond_angle CE SD CG 100.900 2.0
464 bond_angle C CA N 111.200 2.0
465 bond_angle O C CA 120.800 2.0
466 bond_angle C CA CB 110.200 2.0
467 bond_angle O C N+ 123.000 2.0
468 # Peptide-unit
469 bond_angle H N C- 123.300 2.0
470 bond_angle H N CA 115.500 2.0
471 # end
472 torsion_flexible N C- CA- N- 180.000 20.
473 torsion_fixed CA N C- CA- 180.000 2.0
474 torsion_fixed N CA C CB -123.000 2.0
475 torsion_flexible CG CB CA N 180.000 20.
476 torsion_flexible SD CG CB CA 180.000 20.
477 torsion_flexible CE SD CG CB 180.000 20.
478 torsion_flexible C CA N C- 180.000 20.
479 torsion_fixed CA C N+ O 180.000 2.0
480 residue PHE
481 bond_distance N C- 1.329 0.02
482 bond_distance CA N 1.458 0.02
483 bond_distance CB CA 1.530 0.02
484 bond_distance CG CB 1.502 0.02
485 #bond_distance CD2 CG 1.384 0.02
486 bond_distance CD2 CG 1.3806 0.02
487 #bond_distance CD1 CG 1.384 0.02
488 bond_distance CD1 CG 1.3806 0.0
489 #bond_distance CE1 CD1 1.382 0.02
490 bond_distance CE1 CD1 1.3831 0.0
491 #bond_distance CZ CE1 1.382 0.02
492 bond_distance CZ CE1 1.3771 0.02
493 #bond_distance CE2 CZ 1.382 0.02
494 bond_distance CE2 CZ 1.3801 0.02
495 #bond_distance CD2 CE2 1.382 0.02
496 bond_distance CD2 CE2 1.3871 0.02
497 bond_distance C CA 1.525 0.02
498 bond_distance O C 1.231 0.02
499 bond_angle N C- CA- 116.200 2.0
500 bond_angle CA N C- 121.200 2.0
501 bond_angle CB CA N 110.500 2.0
502 bond_angle CG CB CA 113.800 2.0
503 #bond_angle CD2 CG CB 120.700 2.0
504 bond_angle CD2 CG CB 120.595 2.0
505 #bond_angle CD1 CG CB 120.700 2.0
506 bond_angle CD1 CG CB 120.595 2.0
507 #bond_angle CD1 CG CD2 118.600 2.0
508 bond_angle CD1 CG CD2 118.810 2.0
509 #bond_angle CE1 CD1 CG 120.700 2.0
510 bond_angle CE1 CD1 CG 120.630 2.0
511 #bond_angle CZ CE1 CD1 120.000 2.0
512 bond_angle CZ CE1 CD1 119.990 2.0
513 #bond_angle CE2 CZ CE1 120.000 2.0
514 bond_angle CE2 CZ CE1 120.200 2.0
515 #bond_angle CD2 CE2 CZ 120.000 2.0
516 bond_angle CD2 CE2 CZ 119.240 2.0
517 #bond_angle CG CD2 CE2 120.700 2.0
518 bond_angle CG CD2 CE2 121.120 2.0
519 bond_angle C CA N 111.200 2.0
520 bond_angle C CA CB 110.200 2.0
521 bond_angle O C CA 120.800 2.0
522 bond_angle O C N+ 123.000 2.0
523 # Peptide-unit
524 bond_angle H N C- 123.300 2.0
525 bond_angle H N CA 115.500 2.0
526 # end
527 # Hydrogens on benzene-ring (corrected for lsq-fitted engh-hubers 980930)
528 bond_angle HD2 CD2 CG 119.440 2.0
529 bond_angle HD2 CD2 CE2 119.440 2.0
530 bond_angle HE2 CE2 CD2 120.380 2.0
531 bond_angle HE2 CE2 CZ 120.380 2.0
532 bond_angle HZ CZ CE2 119.900 2.0
533 bond_angle HZ CZ CE1 119.900 2.0
534 bond_angle HE1 CE1 CZ 120.005 2.0
535 bond_angle HE1 CE1 CD1 120.005 2.0
536 bond_angle HD1 CD1 CE1 119.685 2.0
537 bond_angle HD1 CD1 CG 119.685 2.0
538 # end
539 torsion_flexible N C- CA- N- 180.000 20.
540 torsion_fixed CA N C- CA- 180.000 2.0
541 torsion_fixed N CA C CB -123.000 2.0
542 torsion_flexible CG CB CA N 180.000 20.
543 torsion_fixed CB CG CD1 CD2 180.000 2.0
544 torsion_flexible CD1 CG CB CA 0.000 20.
545 torsion_fixed CE1 CD1 CG CB 180.000 2.0
546 torsion_fixed CZ CE1 CD1 CG 0.000 2.0
547 torsion_fixed CE2 CZ CE1 CD1 0.000 2.0
548 torsion_fixed CD2 CE2 CZ CE1 0.000 2.0
549 torsion_fixed CG CD2 CE2 CZ 0.000 2.0
550 torsion_flexible C CA N C- 180.000 20.
551 torsion_fixed CA C N+ O 180.000 2.0
552 residue PRO
553 bond_distance N C- 1.341 0.02
554 bond_distance CD N 1.473 0.02
555 bond_distance CG CD 1.503 0.02
556 bond_distance CA N 1.466 0.02
557 bond_distance CB CA 1.530 0.02
558 bond_distance CG CB 1.492 0.02
559 bond_distance CD CG 1.503 0.02
560 bond_distance C CA 1.525 0.02
561 bond_distance O C 1.231 0.02
562 bond_angle N C- CA- 116.900 2.0
563 bond_angle CD N C- 125.000 2.0
564 bond_angle CG CD N 103.200 2.0
565 bond_angle CA N C- 122.600 2.0
566 # added by Adam 980923
567 bond_angle CD N CA 110.900 2.0
568 # as measured in rasmol on a proline from O
569 bond_angle CB CA N 103.000 2.0
570 bond_angle CG CB CA 104.500 2.0
571 bond_angle CD CG CB 106.100 2.0
572 bond_angle C CA N 111.800 2.0
573 bond_angle C CA CB 110.200 2.0
574 bond_angle O C CA 120.800 2.0
575 bond_angle O C N+ 123.000 2.0
576 torsion_flexible N C- CA- N- 180.000 20.
577 torsion_fixed C N CA CD 180.000 2.0
578 torsion_fixed CG CD N C- -160.000 2.0
579 torsion_fixed CA N C- CA- 180.000 2.0
580 torsion_fixed N CA C CB -117.000 2.0
581 torsion_fixed CG CB CA N -22.000 2.0
582 torsion_fixed CD CG CB CA 34.000 2.0
583 torsion_flexible C CA N C- -60.000 20.
584 torsion_fixed CA C N+ O 180.000 2.0
585 residue CPR
586 bond_distance N C- 1.341 0.02
587 bond_distance CD N 1.473 0.02
588 bond_distance CG CD 1.503 0.02
589 bond_distance CA N 1.466 0.02
590 bond_distance CB CA 1.530 0.02
591 bond_distance CG CB 1.492 0.02
592 bond_distance CD CG 1.503 0.02
593 bond_distance C CA 1.525 0.02
594 bond_distance O C 1.231 0.02
595 bond_angle N C- CA- 116.900 2.0
596 bond_angle CD N C- 125.000 2.0
597 bond_angle CG CD N 103.200 2.0
598 bond_angle CA N C- 122.600 2.0
599 bond_angle CB CA N 103.000 2.0
600 bond_angle CG CB CA 104.500 2.0
601 bond_angle CD CG CB 106.100 2.0
602 bond_angle C CA N 111.800 2.0
603 bond_angle C CA CB 110.200 2.0
604 bond_angle O C CA 120.800 2.0
605 bond_angle O C N+ 123.000 2.0
606 torsion_flexible N C- CA- N- 180.000 20.
607 torsion_fixed C N CA CD 180.000 2.0
608 torsion_fixed CG CD N C- -160.000 2.0
609 torsion_fixed CA N C- CA- 0.000 2.0
610 torsion_fixed N CA C CB -117.000 2.0
611 torsion_fixed CG CB CA N -22.000 2.0
612 torsion_fixed CD CG CB CA 34.000 2.0
613 torsion_flexible C CA N C- -60.000 20.
614 torsion_fixed CA C N+ O 180.000 2.0
615 residue SER
616 bond_distance N C- 1.329 0.02
617 bond_distance CA N 1.458 0.02
618 bond_distance CB CA 1.530 0.02
619 bond_distance OG CB 1.417 0.02
620 bond_distance C CA 1.525 0.02
621 bond_distance O C 1.231 0.02
622 bond_angle N C- CA- 116.200 2.0
623 bond_angle CA N C- 121.700 2.0
624 bond_angle CB CA N 110.500 2.0
625 bond_angle OG CB CA 111.100 2.0
626 bond_angle C CA N 111.200 2.0
627 bond_angle C CA CB 110.200 2.0
628 bond_angle O C CA 120.800 2.0
629 bond_angle O C N+ 123.000 2.0
630 # Peptide-unit
631 bond_angle H N C- 123.300 2.0
632 bond_angle H N CA 115.000 2.0
633 # end
634 torsion_flexible N C- CA- N- 180.000 20.
635 torsion_fixed CA N C- CA- 180.000 2.0
636 torsion_fixed N CA C CB -123.000 2.0
637 torsion_flexible OG CB CA N 180.000 20.
638 torsion_flexible C CA N C- 180.000 20.
639 torsion_fixed CA C N+ O 180.000 2.0
640 residue THR
641 bond_distance N C- 1.329 0.02
642 bond_distance CA N 1.458 0.02
643 bond_distance CB CA 1.530 0.02
644 bond_distance CG2 CB 1.521 0.02
645 bond_distance OG1 CB 1.433 0.02
646 bond_distance C CA 1.525 0.02
647 bond_distance O C 1.231 0.02
648 bond_angle N C- CA- 116.200 2.0
649 bond_angle CA N C- 121.200 2.0
650 bond_angle CB CA N 111.500 2.0
651 bond_angle CG2 CB CA 110.500 2.0
652 bond_angle OG1 CB CA 109.600 2.0
653 bond_angle OG1 CB CG2 110.000 2.0
654 bond_angle C CA N 111.200 2.0
655 bond_angle C CA CB 110.200 2.0
656 bond_angle O C CA 120.800 2.0
657 bond_angle O C N+ 123.000 2.0
658 # Peptide-unit
659 bond_angle H N C- 123.300 2.0
660 bond_angle H N CA 115.500 2.0
661 # end
662 torsion_flexible N C- CA- N- 180.000 20.
663 torsion_fixed CA N C- CA- 180.000 2.0
664 torsion_fixed N CA C CB -122.000 2.0
665 torsion_fixed CA CB OG1 CG2 -121.000 2.0
666 torsion_flexible OG1 CB CA N 180.000 20.
667 torsion_flexible C CA N C- 180.000 20.
668 torsion_fixed CA C N+ O 180.000 2.0
669 residue TRY
670 bond_distance N C- 1.329 0.02
671 bond_distance CA N 1.458 0.02
672 bond_distance CB CA 1.530 0.02
673 bond_distance CG CB 1.498 0.02
674 bond_distance CD2 CG 1.433 0.02
675 bond_distance CD1 CG 1.365 0.02
676 bond_distance NE1 CD1 1.374 0.02
677 bond_distance CE2 NE1 1.370 0.02
678 bond_distance CZ2 CE2 1.394 0.02
679 bond_distance CD2 CE2 1.409 0.02
680 bond_distance CG CD2 1.433 0.02
681 bond_distance CE3 CD2 1.398 0.02
682 bond_distance CZ3 CE3 1.382 0.02
683 bond_distance CEH2 CZ3 1.400 0.02
684 bond_distance CZ2 CEH2 1.368 0.02
685 bond_distance CE2 CZ2 1.394 0.02
686 bond_distance C CA 1.525 0.02
687 bond_distance O C 1.231 0.02
688 bond_angle N C- CA- 116.200 2.0
689 bond_angle CA N C- 121.200 2.0
690 bond_angle CB CA N 110.500 2.0
691 bond_angle CG CB CA 113.600 2.0
692 bond_angle CD2 CG CB 126.800 2.0
693 bond_angle CD1 CG CB 126.900 2.0
694 bond_angle CD1 CG CD2 106.300 2.0
695 bond_angle NE1 CD1 CG 110.200 2.0
696 bond_angle CE2 NE1 CD1 108.900 2.0
697 bond_angle CZ2 CE2 NE1 130.100 2.0
698 bond_angle CD2 CE2 NE1 107.400 2.0
699 bond_angle CG CD2 CE2 107.200 2.0
700 bond_angle CE3 CD2 CE2 118.800 2.0
701 bond_angle CZ3 CE3 CD2 118.600 2.0
702 bond_angle CEH2 CZ3 CE3 121.100 2.0
703 bond_angle CZ2 CEH2 CZ3 121.500 2.0
704 bond_angle CE2 CZ2 CEH2 117.500 2.0
705 bond_angle C CA N 111.200 2.0
706 bond_angle C CA CB 110.200 2.0
707 bond_angle O C CA 120.800 2.0
708 bond_angle O C N+ 123.000 2.0
709 # Peptide-unit
710 bond_angle H N C- 123.300 2.0
711 bond_angle H N CA 115.500 2.0
712 # end
713 torsion_flexible N C- CA- N- 180.000 20.
714 torsion_fixed CA N C- CA- 180.000 2.0
715 torsion_fixed N CA C CB -123.000 2.0
716 torsion_flexible CG CB CA N 180.000 20.
717 torsion_fixed CB CG CD1 CD2 180.000 2.0
718 torsion_flexible CD1 CG CB CA 0.000 20.
719 torsion_fixed NE1 CD1 CG CB 180.000 2.0
720 torsion_fixed CE2 NE1 CD1 CG 0.000 2.0
721 torsion_fixed NE1 CE2 CD2 CZ2 180.000 2.0
722 torsion_fixed CD2 CE2 NE1 CD1 0.000 2.0
723 torsion_fixed CE2 CD2 CE3 CG 180.000 2.0
724 torsion_fixed CE3 CD2 CE2 NE1 180.000 2.0
725 torsion_fixed CZ3 CE3 CD2 CE2 0.000 2.0
726 torsion_fixed CEH2 CZ3 CE3 CD2 0.000 2.0
727 torsion_fixed CZ2 CEH2 CZ3 CE3 0.000 2.0
728 torsion_fixed CE2 CZ2 CEH2 CZ3 0.000 2.0
729 torsion_flexible C CA N C- 180.000 20.
730 torsion_fixed CA C N+ O 180.000 2.0
731 residue TRP
732 bond_distance N C- 1.329 0.02
733 bond_distance CA N 1.458 0.02
734 bond_distance CB CA 1.530 0.02
735 bond_distance CG CB 1.498 0.02
736 #bond_distance CD2 CG 1.433 0.02
737 bond_distance CD2 CG 1.4375 0.02
738 #bond_distance CD1 CG 1.365 0.02
739 bond_distance CD1 CG 1.3642 0.02
740 #bond_distance NE1 CD1 1.374 0.02
741 bond_distance NE1 CD1 1.3762 0.02
742 #bond_distance CE2 NE1 1.370 0.02
743 bond_distance CE2 NE1 1.3680 0.02
744 #bond_distance CZ2 CE2 1.394 0.02
745 bond_distance CZ2 CE2 1.3909 0.02
746 #bond_distance CD2 CE2 1.409 0.02
747 bond_distance CD2 CE2 1.4132 0.02
748 #bond_distance CE3 CD2 1.398 0.02
749 bond_distance CE3 CD2 1.4009 0.02
750 #bond_distance CZ3 CE3 1.382 0.02
751 bond_distance CZ3 CE3 1.3819 0.02
752 #bond_distance CH2 CZ3 1.400 0.02
753 bond_distance CH2 CZ3 1.3928 0.02
754 #bond_distance CZ2 CH2 1.368 0.02
755 bond_distance CZ2 CH2 1.3701 0.02
756 bond_distance C CA 1.525 0.02
757 bond_distance O C 1.231 0.02
758 bond_angle N C- CA- 116.200 2.0
759 bond_angle CA N C- 121.200 2.0
760 bond_angle CB CA N 110.500 2.0
761 bond_angle CG CB CA 113.600 2.0
762 #bond_angle CD2 CG CB 126.800 2.0
763 bond_angle CD2 CG CB 126.865 2.0
764 #bond_angle CD1 CG CB 126.900 2.0
765 bond_angle CD1 CG CB 126.865 2.0
766 #bond_angle CD1 CG CD2 106.300 2.0
767 bond_angle CD1 CG CD2 106.270 2.0
768 #bond_angle NE1 CD1 CG 110.200 2.0
769 bond_angle NE1 CD1 CG 110.210 2.0
770 #bond_angle CE2 NE1 CD1 108.900 2.0
771 bond_angle CE2 NE1 CD1 108.950 2.0
772 #bond_angle CZ2 CE2 NE1 130.100 2.0
773 bond_angle CZ2 CE2 NE1 130.470 2.0
774 #bond_angle CD2 CE2 NE1 107.400 2.0
775 bond_angle CD2 CE2 NE1 107.570 2.0
776 # added by Adam 980923 complementary angles
777 #bond_angle CZ2 CE2 CD2 122.500 2.0
778 bond_angle CZ2 CE2 CD2 121.960 2.0
779 #bond_angle CG CD2 CE3 134.000 2.0
780 bond_angle CG CD2 CE3 133.940 2.0
781 # end
782 #bond_angle CG CD2 CE2 107.200 2.0
783 bond_angle CG CD2 CE2 107.000 2.0
784 #bond_angle CE3 CD2 CE2 118.800 2.0
785 bond_angle CE3 CD2 CE2 119.060 2.0
786 #bond_angle CZ3 CE3 CD2 118.600 2.0
787 bond_angle CZ3 CE3 CD2 118.240 2.0
788 #bond_angle CH2 CZ3 CE3 121.100 2.0
789 bond_angle CH2 CZ3 CE3 121.710 2.0
790 #bond_angle CZ2 CH2 CZ3 121.500 2.0
791 bond_angle CZ2 CH2 CZ3 121.260 2.0
792 #bond_angle CE2 CZ2 CH2 117.500 2.0
793 bond_angle CE2 CZ2 CH2 117.770 2.0
794 bond_angle C CA N 111.200 2.0
795 bond_angle C CA CB 110.200 2.0
796 bond_angle O C CA 120.800 2.0
797 bond_angle O C N+ 123.000 2.0
798 # Peptide-unit
799 bond_angle H N C- 123.300 2.0
800 bond_angle H N CA 115.500 2.0
801 # end
802 # Hydrogen angles on trp-unit (corrected for lsq-fitted enghubers 980930)
803 bond_angle HE1 NE1 CD1 125.525 2.0
804 bond_angle HE1 NE1 CE2 125.525 2.0
805 bond_angle HD1 CD1 CG 124.895 2.0
806 bond_angle HD1 CD1 NE1 124.895 2.0
807 bond_angle HZ2 CZ2 CE2 121.115 2.0
808 bond_angle HZ2 CZ2 CH2 121.115 2.0
809 bond_angle HH2 CH2 CZ2 119.370 2.0
810 bond_angle HH2 CH2 CZ3 119.370 2.0
811 bond_angle HZ3 CZ3 CH2 119.145 2.0
812 bond_angle HZ3 CZ3 CE3 119.145 2.0
813 bond_angle HE3 CE3 CZ3 120.880 2.0
814 bond_angle HE3 CE3 CD2 120.880 2.0
815 # end
816 #Hydrogen bonds and angles
817 bond_distance HE1 NE1 1.000 0.02
818 bond_distance HD1 CD1 1.000 0.02
819 bond_distance HZ2 CZ2 1.000 0.02
820 bond_distance HH2 CH2 1.000 0.02
821 bond_distance HZ3 CZ3 1.000 0.02
822 bond_distance HE3 CE3 1.000 0.02
823 # end
824 torsion_flexible N C- CA- N- 180.000 20.
825 torsion_fixed CA N C- CA- 180.000 2.0
826 torsion_fixed N CA C CB -123.000 2.0
827 torsion_flexible CG CB CA N 180.000 20.
828 torsion_fixed CB CG CD1 CD2 180.000 2.0
829 torsion_flexible CD1 CG CB CA 0.000 20.
830 torsion_fixed NE1 CD1 CG CB 180.000 2.0
831 torsion_fixed CE2 NE1 CD1 CG 0.000 2.0
832 torsion_fixed NE1 CE2 CD2 CZ2 180.000 2.0
833 torsion_fixed CD2 CE2 NE1 CD1 0.000 2.0
834 torsion_fixed CE2 CD2 CE3 CG 180.000 2.0
835 torsion_fixed CE3 CD2 CE2 NE1 180.000 2.0
836 torsion_fixed CZ3 CE3 CD2 CE2 0.000 2.0
837 torsion_fixed CH2 CZ3 CE3 CD2 0.000 2.0
838 torsion_fixed CZ2 CH2 CZ3 CE3 0.000 2.0
839 torsion_fixed CE2 CZ2 CH2 CZ3 0.000 2.0
840 torsion_flexible C CA N C- 180.000 20.
841 torsion_fixed CA C N+ O 180.000 2.0
842 residue TYR
843 bond_distance N C- 1.329 0.02
844 bond_distance CA N 1.458 0.02
845 bond_distance CB CA 1.530 0.02
846 bond_distance CG CB 1.512 0.02
847 #bond_distance CD2 CG 1.389 0.02
848 bond_distance CD2 CG 1.3844 0.02
849 #bond_distance CD1 CG 1.389 0.02
850 bond_distance CD1 CG 1.3880 0.02
851 #bond_distance CE1 CD1 1.382 0.02
852 bond_distance CE1 CD1 1.3788 0.02
853 #bond_distance CZ CE1 1.378 0.02
854 bond_distance CZ CE1 1.3861 0.02
855 bond_distance OH CZ 1.376 0.02
856 #bond_distance CE2 CZ 1.378 0.02
857 bond_distance CE2 CZ 1.3780 0.02
858 #bond_distance CD2 CE2 1.382 0.02
859 bond_distance CD2 CE2 1.3903 0.02
860 bond_distance C CA 1.525 0.02
861 bond_distance O C 1.231 0.02
862 # The sum of the angles in the benzene ring is
863 # 720.3 degrees!!! Correct? With lsq-fitted enghubers
864 # it is 720.01 ...
865 bond_angle N C- CA- 116.200 2.0
866 bond_angle CA N C- 121.200 2.0
867 bond_angle CB CA N 110.500 2.0
868 bond_angle CG CB CA 113.900 2.0
869 #bond_angle CD2 CG CB 120.800 2.0
870 bond_angle CD2 CG CB 120.825 2.0
871 #bond_angle CD1 CG CB 120.800 2.0
872 bond_angle CD1 CG CB 120.825 2.0
873 #bond_angle CD1 CG CD2 118.400 2.0
874 bond_angle CD1 CG CD2 118.350 2.0
875 #bond_angle CE1 CD1 CG 121.200 2.0
876 bond_angle CE1 CD1 CG 121.250 2.0
877 #bond_angle CZ CE1 CD1 119.600 2.0
878 bond_angle CZ CE1 CD1 119.580 2.0
879 bond_angle OH CZ CE1 119.865 2.0
880 #bond_angle CE2 CZ CE1 120.300 2.0
881 bond_angle CE2 CZ CE1 120.270 2.0
882 bond_angle CE2 CZ OH 119.865 2.0
883 #bond_angle CD2 CE2 CZ 119.600 2.0
884 bond_angle CD2 CE2 CZ 119.480 2.0
885 #bond_angle CG CD2 CE2 121.200 2.0
886 bond_angle CG CD2 CE2 121.080 2.0
887 bond_angle C CA N 111.200 2.0
888 bond_angle C CA CB 110.200 2.0
889 bond_angle O C CA 120.800 2.0
890 bond_angle O C N+ 123.000 2.0
891 # Peptide-unit
892 bond_angle H N C- 123.300 2.0
893 bond_angle H N CA 115.500 2.0
894 # end
895 # Hydrogens on benzene-ring
896 bond_angle HE1 CE1 CZ 120.210 2.0
897 bond_angle HE1 CE1 CD1 120.210 2.0
898 bond_angle HD1 CD1 CE1 119.375 2.0
899 bond_angle HD1 CD1 CG 119.375 2.0
900 bond_angle HD2 CD2 CG 119.460 2.0
901 bond_angle HD2 CD2 CE2 119.460 2.0
902 bond_angle HE2 CE2 CD2 120.260 2.0
903 bond_angle HE2 CE2 CZ 120.260 2.0
904 # end
905 torsion_flexible N C- CA- N- 180.000 20.
906 torsion_fixed CA N C- CA- 180.000 2.0
907 torsion_fixed N CA C CB -123.000 2.0
908 torsion_flexible CG CB CA N 180.000 20.
909 torsion_fixed CB CG CD1 CD2 180.000 2.0
910 torsion_flexible CD1 CG CB CA 0.000 20.
911 torsion_fixed CE1 CD1 CG CB 180.000 2.0
912 torsion_fixed CZ CE1 CD1 CG 0.000 2.0
913 torsion_fixed CE1 CZ CE2 OH 180.000 2.0
914 torsion_fixed CE2 CZ CE1 CD1 0.000 2.0
915 torsion_fixed CD2 CE2 CZ CE1 0.000 2.0
916 torsion_fixed CG CD2 CE2 CZ 0.000 2.0
917 torsion_flexible C CA N C- 180.000 20.
918 torsion_fixed CA C N+ O 180.000 2.0
919 residue VAL
920 bond_distance N C- 1.329 0.02
921 bond_distance CA N 1.458 0.02
922 bond_distance CB CA 1.540 0.02
923 bond_distance CG1 CB 1.521 0.02
924 bond_distance CG2 CB 1.521 0.02
925 bond_distance C CA 1.525 0.02
926 bond_distance O C 1.231 0.02
927 bond_angle N C- CA- 116.200 2.0
928 bond_angle CA N C- 121.200 2.0
929 bond_angle CB CA N 111.500 2.0
930 bond_angle CG1 CB CA 110.500 2.0
931 bond_angle CG2 CB CA 110.500 2.0
932 bond_angle CG1 CB CG2 110.5 2.
933 bond_angle C CA N 111.200 2.0
934 bond_angle C CA CB 110.200 2.0
935 bond_angle O C CA 120.800 2.0
936 bond_angle O C N+ 123.000 2.0
937 # Peptide-unit
938 bond_angle H N C- 123.300 2.0
939 bond_angle H N CA 115.500 2.0
940 # end
941 torsion_flexible N C- CA- N- 180.000 20.
942 torsion_fixed CA N C- CA- 180.000 2.0
943 torsion_fixed N CA C CB -123.000 2.0
944 torsion_fixed CA CB CG2 CG1 -123.000 2.0
945 torsion_flexible CG2 CB CA N 180.000 20.
946 torsion_flexible C CA N C- 180.000 20.
947 torsion_fixed CA C N+ O 180.000 2.0
948 residue CYH
949 bond_distance N C- 1.329 0.02
950 bond_distance CA N 1.458 0.02
951 bond_distance CB CA 1.530 0.02
952 bond_distance SG CB 1.808 0.02
953 bond_distance C CA 1.525 0.02
954 bond_distance O C 1.231 0.02
955 bond_angle N C- CA- 116.200 2.0
956 bond_angle CA N C- 121.700 2.0
957 bond_angle CB CA N 110.500 2.0
958 bond_angle SG CB CA 114.400 2.0
959 bond_angle C CA N 111.200 2.0
960 bond_angle O C CA 120.800 2.0
961 bond_angle O C N+ 123.000 2.0
962 # Peptide-unit
963 bond_angle H N C- 123.300 2.0
964 bond_angle H N CA 115.000 2.0
965 # end
966 torsion_flexible N C- CA- N- 180.000 20.
967 torsion_fixed CA N C- CA- 180.000 2.0
968 torsion_fixed N CA C CB -123.000 2.0
969 torsion_flexible SG CB CA N 180.000 20.
970 torsion_flexible C CA N C- 180.000 20.
971 torsion_fixed CA C N+ O 180.000 2.0
972 residue CSM
973 bond_distance N C- 1.320 0.02
974 bond_distance CA N 1.470 0.02
975 bond_distance CB CA 1.530 0.02
976 bond_distance SG CB 1.820 0.02
977 bond_distance C CA 1.530 0.02
978 bond_distance O C 1.240 0.02
979 bond_angle N C- CA- 114.000 2.0
980 bond_angle CA N C- 123.000 2.0
981 bond_angle CB CA N 110.000 2.0
982 bond_angle SG CB CA 113.000 2.0
983 bond_angle C CA N 110.000 2.0
984 bond_angle O C CA 121.000 2.0
985 bond_angle C CA CB 110.200 2.0
986 bond_angle O C N+ 123.000 2.0
987 torsion_flexible N C- CA- N- 180.000 20.
988 torsion_fixed CA N C- CA- 180.000 2.0
989 torsion_fixed N CA C CB -123.000 2.0
990 torsion_flexible SG CB CA N 180.000 20.
991 torsion_flexible C CA N C- 180.000 20.
992 torsion_fixed CA C N+ O 180.000 2.0
993 residue NAD3
994 bond_distance N9A C8A 1.360 0.02
995 bond_distance C4A N9A 1.380 0.02
996 bond_distance C5A C4A 1.380 0.02
997 bond_distance N7A C5A 1.380 0.02
998 bond_distance C8A N7A 1.330 0.02
999 bond_distance N9A C8A 1.360 0.02
1000 bond_distance N3A C4A 1.350 0.02
1001 bond_distance C2A N3A 1.300 0.02
1002 bond_distance N1A C2A 1.370 0.02
1003 bond_distance C6A N1A 1.360 0.02
1004 bond_distance N10A C6A 1.330 0.02
1005 bond_distance C5A C6A 1.410 0.02
1006 bond_distance C6A C5A 1.410 0.02
1007 bond_distance N1A C6A 1.360 0.02
1008 bond_distance C2A N1A 1.370 0.02
1009 bond_distance C1R N9A 1.460 0.02
1010 bond_distance O5R C1R 1.400 0.02
1011 bond_distance C4R O5R 1.450 0.02
1012 bond_distance C2R C1R 1.520 0.02
1013 bond_distance O2R C2R 1.440 0.02
1014 bond_distance C3R C2R 1.530 0.02
1015 bond_distance O3R C3R 1.440 0.02
1016 bond_distance C4R C3R 1.520 0.02
1017 bond_distance O5R C4R 1.450 0.02
1018 bond_distance C1R O5R 1.400 0.02
1019 bond_distance C5R C4R 1.510 0.02
1020 bond_distance O6R C5R 1.440 0.02
1021 bond_distance PA O6R 1.600 0.02
1022 bond_distance OP1A PA 1.480 0.02
1023 bond_distance OP2A PA 1.480 0.02
1024 bond_distance OP3 PA 1.560 0.02
1025 bond_distance PN OP3 1.650 0.02
1026 bond_distance OP1N PN 1.480 0.02
1027 bond_distance OP2N PN 1.480 0.02
1028 bond_distance O6Q PN 1.600 0.02
1029 bond_distance C5Q O6Q 1.440 0.02
1030 bond_distance C4Q C5Q 1.510 0.02
1031 bond_distance O5Q C4Q 1.450 0.02
1032 bond_distance C1Q O5Q 1.400 0.02
1033 bond_distance C3Q C4Q 1.520 0.02
1034 bond_distance O3Q C3Q 1.440 0.02
1035 bond_distance C2Q C3Q 1.530 0.02
1036 bond_distance O2Q C2Q 1.440 0.02
1037 bond_distance C1Q C2Q 1.520 0.02
1038 bond_distance O5Q C1Q 1.400 0.02
1039 bond_distance C4Q O5Q 1.450 0.02
1040 bond_distance N1N C1Q 1.470 0.02
1041 bond_distance C6N N1N 1.390 0.02
1042 bond_distance C5N C6N 1.360 0.02
1043 bond_distance C4N C5N 1.400 0.02
1044 bond_distance C3N C4N 1.420 0.02
1045 bond_distance C2N C3N 1.370 0.02
1046 bond_distance C2N N1N 1.350 0.02
1047 bond_distance C3N C2N 1.370 0.02
1048 bond_distance C4N C3N 1.420 0.02
1049 bond_distance C5N C4N 1.400 0.02
1050 bond_distance C7N C3N 1.580 0.02
1051 bond_distance O1N C7N 1.220 0.02
1052 bond_distance N2N C7N 1.350 0.02
1053 bond_angle C4A N9A C8A 106.000 2.0
1054 bond_angle C5A C4A N9A 106.000 2.0
1055 bond_angle N7A C5A C4A 111.000 2.0
1056 bond_angle C8A N7A C5A 104.000 2.0
1057 bond_angle N9A C8A N7A 113.000 2.0
1058 bond_angle N3A C4A N9A 127.000 2.0
1059 bond_angle C2A N3A C4A 111.000 2.0
1060 bond_angle N1A C2A N3A 129.000 2.0
1061 bond_angle C6A N1A C2A 119.000 2.0
1062 bond_angle N10A C6A N1A 119.000 2.0
1063 bond_angle C5A C6A N1A 117.000 2.0
1064 bond_angle C6A C5A C4A 117.000 2.0
1065 bond_angle N1A C6A C5A 117.000 2.0
1066 bond_angle C2A N1A C6A 119.000 2.0
1067 bond_angle C1R N9A C8A 129.000 2.0
1068 bond_angle O5R C1R N9A 111.000 2.0
1069 bond_angle C4R O5R C1R 110.000 2.0
1070 bond_angle C2R C1R N9A 113.000 2.0
1071 bond_angle O2R C2R C1R 111.000 2.0
1072 bond_angle C3R C2R C1R 103.000 2.0
1073 bond_angle O3R C3R C2R 116.000 2.0
1074 bond_angle C4R C3R C2R 100.000 2.0
1075 bond_angle O5R C4R C3R 105.000 2.0
1076 bond_angle C1R O5R C4R 110.000 2.0
1077 bond_angle C5R C4R C3R 116.000 2.0
1078 bond_angle O6R C5R C4R 110.000 2.0
1079 bond_angle PA O6R C5R 119.000 2.0
1080 bond_angle OP1A PA O6R 110.000 2.0
1081 bond_angle OP2A PA O6R 110.000 2.0
1082 bond_angle OP3 PA O6R 101.000 2.0
1083 bond_angle PN OP3 PA 133.000 2.0
1084 bond_angle OP1N PN OP3 110.000 2.0
1085 bond_angle OP2N PN OP3 110.000 2.0
1086 bond_angle O6Q PN OP3 101.000 2.0
1087 bond_angle C5Q O6Q PN 119.000 2.0
1088 bond_angle C4Q C5Q O6Q 110.000 2.0
1089 bond_angle O5Q C4Q C5Q 109.000 2.0
1090 bond_angle C1Q O5Q C4Q 110.000 2.0
1091 bond_angle C3Q C4Q C5Q 116.000 2.0
1092 bond_angle O3Q C3Q C4Q 115.000 2.0
1093 bond_angle C2Q C3Q C4Q 100.000 2.0
1094 bond_angle O2Q C2Q C3Q 108.000 2.0
1095 bond_angle C1Q C2Q C3Q 103.000 2.0
1096 bond_angle O5Q C1Q C2Q 106.000 2.0
1097 bond_angle C4Q O5Q C1Q 110.000 2.0
1098 bond_angle N1N C1Q C2Q 113.000 2.0
1099 bond_angle C6N N1N C1Q 120.000 2.0
1100 bond_angle C5N C6N N1N 113.000 2.0
1101 bond_angle C4N C5N C6N 128.000 2.0
1102 bond_angle C3N C4N C5N 113.000 2.0
1103 bond_angle C2N C3N C4N 123.000 2.0
1104 bond_angle C2N N1N C1Q 120.000 2.0
1105 bond_angle C3N C2N N1N 120.000 2.0
1106 bond_angle C4N C3N C2N 123.000 2.0
1107 bond_angle C5N C4N C3N 113.000 2.0
1108 bond_angle C7N C3N C2N 122.000 2.0
1109 bond_angle O1N C7N C3N 120.000 2.0
1110 bond_angle N2N C7N C3N 116.000 2.0
1111 torsion_fixed C8A N9A C1R C4A 180.000 2.0
1112 torsion_fixed N9A C4A N3A C5A 180.000 2.0
1113 torsion_fixed C4A C5A C6A N7A 180.000 2.0
1114 torsion_fixed C8A N7A C5A C4A 0.000 2.0
1115 torsion_fixed N9A C8A N7A C5A 0.000 2.0
1116 torsion_fixed N3A C4A N9A C8A 180.000 2.0
1117 torsion_fixed C2A N3A C4A N9A 180.000 2.0
1118 torsion_fixed N1A C2A N3A C4A 0.000 2.0
1119 torsion_fixed C6A N1A C2A N3A 0.000 2.0
1120 torsion_fixed N1A C6A C5A N10A 180.000 2.0
1121 torsion_fixed C5A C6A N1A C2A 0.000 2.0
1122 torsion_fixed C6A C5A C4A N9A 180.000 2.0
1123 torsion_fixed N1A C6A C5A C4A 0.000 2.0
1124 torsion_fixed C2A N1A C6A C5A 0.000 2.0
1125 torsion_fixed N9A C1R C2R O5R 120.000 2.0
1126 torsion_fixed C4R O5R C1R N9A -144.000 2.0
1127 torsion_flexible C2R C1R N9A C8A 0.000 20.
1128 torsion_fixed C1R C2R C3R O2R 120.000 2.0
1129 torsion_fixed C3R C2R C1R N9A 157.000 2.0
1130 torsion_fixed C2R C3R C4R O3R 120.000 2.0
1131 torsion_fixed C4R C3R C2R C1R -35.000 2.0
1132 torsion_fixed C3R C4R C5R O5R 120.000 2.0
1133 torsion_fixed C1R O5R C4R C3R 0.000 2.0
1134 torsion_fixed C5R C4R C3R C2R -98.000 2.0
1135 torsion_flexible O6R C5R C4R C3R 180.000 20.
1136 torsion_flexible PA O6R C5R C4R 180.000 20.
1137 torsion_fixed O6R PA OP3 OP1A -120.000 2.0
1138 torsion_flexible OP2A PA O6R C5R 120.000 20.
1139 torsion_flexible OP3 PA O6R C5R 180.000 20.
1140 torsion_flexible PN OP3 PA O6R 180.000 20.
1141 torsion_fixed OP3 PN O6Q OP1N -120.000 2.0
1142 torsion_flexible OP2N PN OP3 PA 120.000 20.
1143 torsion_flexible O6Q PN OP3 PA 180.000 20.
1144 torsion_flexible C5Q O6Q PN OP3 180.000 20.
1145 torsion_flexible C4Q C5Q O6Q PN 180.000 20.
1146 torsion_fixed C5Q C4Q C3Q O5Q -120.000 2.0
1147 torsion_fixed C1Q O5Q C4Q C5Q 120.000 2.0
1148 torsion_flexible C3Q C4Q C5Q O6Q 180.000 20.
1149 torsion_fixed C4Q C3Q C2Q O3Q -120.000 2.0
1150 torsion_fixed C2Q C3Q C4Q C5Q -98.000 2.0
1151 torsion_fixed C3Q C2Q C1Q O2Q -120.000 2.0
1152 torsion_fixed C1Q C2Q C3Q C4Q -36.000 2.0
1153 torsion_fixed C2Q C1Q N1N O5Q -120.000 2.0
1154 torsion_fixed C4Q O5Q C1Q C2Q -24.000 2.0
1155 torsion_fixed N1N C1Q C2Q C3Q 157.000 2.0
1156 torsion_fixed C1Q N1N C2N C6N 180.000 2.0
1157 torsion_fixed C5N C6N N1N C1Q 180.000 2.0
1158 torsion_fixed C4N C5N C6N N1N 0.000 2.0
1159 torsion_fixed C3N C4N C5N C6N 0.000 2.0
1160 torsion_fixed C2N C3N C4N C5N 0.000 2.0
1161 torsion_flexible C2N N1N C1Q C2Q 0.000 20.
1162 torsion_fixed C3N C2N N1N C1Q 180.000 2.0
1163 torsion_fixed C2N C3N C7N C4N 180.000 2.0
1164 torsion_fixed C5N C4N C3N C2N 0.000 2.0
1165 torsion_fixed C7N C3N C2N N1N 180.000 2.0
1166 torsion_fixed C3N C7N N2N O1N 180.000 2.0
1167 torsion_flexible N2N C7N C3N C2N 0.000 20.
1168 residue SO4
1169 bond_distance O1 S 1.450 0.02
1170 bond_distance O2 S 1.450 0.02
1171 bond_distance O3 S 1.450 0.02
1172 bond_distance O4 S 1.450 0.02
1173 bond_angle O1 S O2 110. 2.
1174 bond_angle O1 S O3 110. 2.
1175 bond_angle O1 S O4 110. 2.
1176 bond_angle O2 S O3 110. 2.
1177 bond_angle O2 S O4 110. 2.
1178 bond_angle O3 S O4 110. 2.
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