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residue-rb.mac @ 3348

Last change on this file since 3348 was 836, checked in by vondreele, 12 years ago
finish restraint rigid body input & display
File size: 6.7 KB

Line
1	!standard amino acid flexible rigid body models - Engh & Huber
2	I ALA 5 1 2 1 3
3	N N 1.181 0.790 -0.043
4	CA C 0.017 -0.069 0.143
5	C C 0.143 -0.898 1.417
6	O O -0.834 -1.095 2.139
7	CB C -0.173 -0.973 -1.065
8	1
9	2 3 1 4
10	I ARG 11 2 2 1 3
11	N N 0.731 -1.155 -0.509
12	CA C 0.002 -0.007 0.017
13	C C -1.472 -0.337 0.225
14	O O -2.037 -0.056 1.282
15	CB C 0.144 1.194 -0.921
16	CG C 1.557 1.750 -1.008
17	CD C 1.637 2.901 -1.996
18	NE N 2.982 3.466 -2.071
19	CZ C 3.323 4.481 -2.857
20	NH1 N 2.417 5.048 -3.643
21	NH2 N 4.571 4.931 -2.859
22	1
23	2 3 1 4
24	4
25	2 5 6 6 7 8 9 10 11
26	5 6 5 7 8 9 10 11
27	6 7 4 8 9 10 11
28	7 8 3 9 10 11
29	I ASN 8 2 2 1 3
30	N N 0.249 0.264 1.459
31	CA C -0.058 0.172 0.037
32	C C -0.948 -1.024 -0.285
33	O O -0.740 -1.713 -1.284
34	CB C 1.230 0.106 -0.786
35	CG C 2.052 1.375 -0.684
36	OD1 O 1.536 2.437 -0.337
37	ND2 N 3.341 1.272 -0.988
38	1
39	2 3 1 4
40	2
41	2 5 3 6 7 8
42	5 6 2 7 8
43	I ASP 8 2 2 1 3
44	N N 1.073 -0.812 -0.461
45	CA C 0.043 0.016 0.155
46	C C -1.286 -0.121 -0.579
47	O O -1.341 -0.040 -1.806
48	CB C 0.480 1.482 0.182
49	CG C 1.569 1.746 1.204
50	OD1 O 1.796 0.877 2.072
51	OD2 O 2.197 2.824 1.140
52	1
53	2 3 1 4
54	2
55	2 5 3 6 7 8
56	5 6 2 7 8
57	I CYS 6 2 2 1 3
58	N N 1.531 0.067 -0.615
59	CA C 0.255 0.007 0.087
60	C C 0.283 -1.043 1.192
61	O O -0.326 -0.864 2.248
62	CB C -0.882 -0.290 -0.892
63	SG S -1.220 1.039 -2.070
64	1
65	2 3 1 4
66	1
67	2 5 1 6
68	I GLN 9 2 2 1 3
69	N N -1.328 0.837 -0.534
70	CA C -0.136 0.182 -0.007
71	C C 0.801 1.190 0.650
72	O O 1.837 0.821 1.202
73	CB C 0.598 -0.571 -1.119
74	CG C -0.074 -1.869 -1.536
75	CD C 0.725 -2.628 -2.577
76	OE1 O 1.566 -2.057 -3.270
77	NE2 N 0.465 -3.927 -2.691
78	1
79	2 3 1 4
80	3
81	2 5 4 6 7 8 9
82	5 6 3 7 8 9
83	6 7 2 8 9
84	I GLU 9 2 2 1 3
85	N N 0.006 1.197 -0.667
86	CA C 0.008 -0.079 0.038
87	C C 0.139 0.123 1.544
88	O O -0.635 -0.432 2.324
89	CB C 1.141 -0.972 -0.473
90	CG C 0.977 -1.417 -1.917
91	CD C 2.122 -2.290 -2.391
92	OE1 O 3.128 -2.402 -1.660
93	OE2 O 2.016 -2.865 -3.495
94	1
95	2 3 1 4
96	3
97	2 5 4 6 7 8 9
98	5 6 3 7 8 9
99	6 7 2 8 9
100	I GLY 4 1 2 1 3
101	N N 0.869 -0.868 -0.771
102	CA C 0.103 0.122 -0.038
103	C C 0.914 1.363 0.282
104	O O 0.604 2.092 1.224
105	1
106	2 3 1 4
107	I HIS 10 2 2 1 3
108	N N -0.431 0.288 -1.347
109	CA C 0.054 -0.006 -0.004
110	C C -0.276 1.127 0.962
111	O O 0.168 1.126 2.110
112	CB C 1.563 -0.259 -0.022
113	CG C 1.951 -1.548 -0.678
114	ND1 N 1.644 -2.779 -0.140
115	CD2 C 2.623 -1.796 -1.827
116	CE1 C 2.109 -3.730 -0.930
117	NE2 N 2.707 -3.161 -1.960
118	1
119	2 3 1 4
120	2
121	2 5 5 6 7 8 9 10
122	5 6 4 7 8 9 10
123	I ILE 8 2 2 1 3
124	N N 0.540 -1.033 0.745
125	CA C -0.080 -0.048 -0.133
126	C C -0.144 1.322 0.532
127	O O -0.148 2.351 -0.143
128	CB C -1.501 -0.475 -0.546
129	CG1 C -1.450 -1.743 -1.400
130	CG2 C -2.199 0.650 -1.295
131	CD1 C -2.789 -2.431 -1.552
132	1
133	2 3 1 4
134	2
135	2 5 3 6 7 8
136	5 6 1 8
137	I LEU 8 2 2 1 3
138	N N -0.200 -0.298 -1.331
139	CA C 0.054 -0.042 0.081
140	C C -1.084 0.753 0.712
141	O O -1.513 0.462 1.828
142	CB C 1.378 0.704 0.260
143	CG C 2.646 -0.065 -0.116
144	CD1 C 3.866 0.840 -0.041
145	CD2 C 2.821 -1.283 0.778
146	1
147	2 3 1 4
148	2
149	2 5 3 6 7 8
150	5 6 2 7 8
151	I LYS 9 2 2 1 3
152	N N -1.083 -0.104 1.281
153	CA C -0.121 0.120 0.210
154	C C 1.234 0.548 0.767
155	O O 2.267 -0.025 0.420
156	CB C -0.643 1.174 -0.769
157	CG C -1.822 0.711 -1.608
158	CD C -2.263 1.792 -2.582
159	CE C -3.472 1.346 -3.389
160	NZ N -3.916 2.394 -4.349
161	1
162	2 3 1 4
163	4
164	2 5 4 6 7 8 9
165	5 6 3 7 8 9
166	6 7 2 8 9
167	7 8 1 9
168	I MET 8 2 2 1 3
169	N N 0.162 -0.583 -1.383
170	CA C 0.094 0.197 -0.153
171	C C -1.352 0.486 0.237
172	O O -1.723 0.377 1.406
173	CB C 0.869 1.507 -0.306
174	CG C 2.367 1.324 -0.491
175	SD S 3.154 0.556 0.937
176	CE C 3.066 1.889 2.131
177	1
178	2 3 1 4
179	3
180	2 5 3 6 7 8
181	5 6 2 7 8
182	6 7 1 8
183	I PHE 11 2 2 1 3
184	N N 1.370 -0.225 0.247
185	CA C 0.010 0.195 -0.068
186	C C 0.004 1.308 -1.111
187	O O 0.881 2.172 -1.116
188	CB C -0.713 0.658 1.198
189	CG C -0.938 -0.436 2.203
190	CD1 C -2.037 -1.274 2.101
191	CD2 C -0.050 -0.628 3.248
192	CE1 C -2.245 -2.280 3.023
193	CE2 C -0.254 -1.633 4.173
194	CZ C -1.353 -2.461 4.061
195	1
196	2 3 1 4
197	2
198	2 5 6 6 7 8 9 10 11
199	5 6 5 7 8 9 10 11
200	I PRO 7 2 2 1 3
201	N N -1.331 0.065 0.548
202	CA C 0.003 0.087 -0.060
203	C C 0.081 1.078 -1.217
204	O O -0.839 1.148 -2.031
205	CB C 0.169 -1.342 -0.580
206	CG C -0.683 -2.165 0.319
207	CD C -1.864 -1.304 0.667
208	1
209	2 3 1 4
210	1
211	5 7 1 6
212	I SER 6 2 2 1 3
213	N N 0.661 0.320 1.266
214	CA C -0.010 -0.128 0.053
215	C C 0.845 -1.131 -0.713
216	O O 2.060 -1.196 -0.527
217	CB C -0.350 1.066 -0.843
218	OG O 0.824 1.745 -1.254
219	1
220	2 3 1 4
221	1
222	2 5 1 6
223	I THR 7 2 2 1 3
224	N N 0.367 0.079 1.675
225	CA C 0.100 -0.061 0.249
226	C C -1.368 0.204 -0.066
227	O O -2.249 -0.087 0.743
228	CB C 0.479 -1.464 -0.261
229	OG1 O -0.318 -2.450 0.407
230	CG2 C 1.951 -1.746 0.001
231	1
232	2 3 1 4
233	1
234	2 5 2 6 7
235	I TRP 14 2 2 1 3
236	N N -0.613 1.274 -0.329
237	CA C 0.018 -0.016 -0.080
238	C C 0.871 -0.450 -1.267
239	O O 1.967 -0.986 -1.093
240	CB C -1.039 -1.080 0.225
241	CG C -1.774 -0.845 1.508
242	CD1 C -2.973 -0.212 1.663
243	CD2 C -1.357 -1.241 2.821
244	NE1 N -3.328 -0.189 2.991
245	CE2 C -2.353 -0.815 3.722
246	CE3 C -0.239 -1.915 3.322
247	CZ2 C -2.265 -1.040 5.094
248	CZ3 C -0.153 -2.137 4.684
249	CH2 C -1.159 -1.701 5.554
250	1
251	2 3 1 4
252	2
253	2 5 9 6 7 8 9 10 11 12 13 14
254	5 6 8 7 8 9 10 11 12 13 14
255	I TYR 12 2 2 1 3
256	N N 0.415 1.207 0.724
257	CA C -0.002 0.027 -0.024
258	C C -1.299 0.284 -0.783
259	O O -2.281 0.757 -0.210
260	CB C -0.169 -1.170 0.913
261	CG C 1.125 -1.648 1.533
262	CD1 C 1.963 -2.521 0.852
263	CD2 C 1.507 -1.227 2.800
264	CE1 C 3.146 -2.960 1.415
265	CE2 C 2.689 -1.661 3.371
266	CZ C 3.504 -2.527 2.674
267	OH O 4.681 -2.962 3.238
268	1
269	2 3 1 4
270	2
271	2 5 7 6 7 8 9 10 11 12
272	5 6 6 7 8 9 10 11 12
273	I VAL 7 2 2 1 3
274	N N -0.284 -0.939 1.089
275	CA C -0.131 0.113 0.092
276	C C -1.318 0.144 -0.864
277	O O -1.439 -0.707 -1.746
278	CB C 1.166 -0.064 -0.720
279	CG1 C 1.264 1.000 -1.803
280	CG2 C 2.378 -0.014 0.199
281	1
282	2 3 1 4
283	1
284	2 5 2 6 7
285	I MSE 8 2 2 1 3
286	N N 0.642 0.785 0.970
287	CA C 0.090 -0.118 -0.034
288	C C -0.846 0.621 -0.985
289	O O -0.837 0.373 -2.190
290	CB C -0.651 -1.276 0.637
291	CG C 0.241 -2.184 1.467
292	SE Se 1.629 -3.050 0.405
293	CE C 0.500 -4.207 -0.684
294	1
295	2 3 1 4
296	3
297	2 5 3 6 7 8
298	5 6 2 7 8
299	6 7 1 8

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