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bonds.mac @ 816

Last change on this file since 816 was 815, checked in by vondreele, 10 years ago
another hot key more restraint development
File size: 4.1 KB

Line
1	!standard bond restraints for amino acids - Engh & Huber
2	F 0.3
3	!peptide chain
4	S * 1.329 .01 C N
5	S * 1.249 .01 C OXT
6	!alanine
7	S ALA 1.458 .01 N CA
8	S ALA 1.525 .01 CA C
9	S ALA 1.231 .01 C O
10	S ALA 1.521 .01 CA CB
11	!arginine
12	S ARG 1.458 .01 N CA
13	S ARG 1.525 .01 CA C
14	S ARG 1.231 .01 C O
15	S ARG 1.530 .01 CA CB
16	S ARG 1.520 .01 CB CG
17	S ARG 1.520 .01 CG CD
18	S ARG 1.460 .01 CD NE
19	S ARG 1.326 .01 NE CZ
20	S ARG 1.326 .01 CZ NH1
21	S ARG 1.326 .01 CZ NH2
22	!aspargine
23	S ASN 1.458 .01 N CA
24	S ASN 1.525 .01 CA C
25	S ASN 1.231 .01 C O
26	S ASN 1.530 .01 CA CB
27	S ASN 1.516 .01 CB CG
28	S ASN 1.328 .01 CG ND2
29	S ASN 1.231 .01 CG OD1
30	!aspartate
31	S ASP 1.458 .01 N CA
32	S ASP 1.525 .01 CA C
33	S ASP 1.231 .01 C O
34	S ASP 1.530 .01 CA CB
35	S ASP 1.516 .01 CB CG
36	S ASP 1.249 .01 CG OD1
37	S ASP 1.249 .01 CG OD2
38	!cystine
39	S CYS 1.458 .01 N CA
40	S CYS 1.525 .01 CA C
41	S CYS 1.231 .01 C O
42	S CYS 1.530 .01 CA CB
43	S CYS 1.808 .01 CB SG
44	S CYS 2.031 .01 SG SG
45	!glutamine
46	S GLN 1.458 .01 N CA
47	S GLN 1.525 .01 CA C
48	S GLN 1.231 .01 C O
49	S GLN 1.530 .01 CA CB
50	S GLN 1.520 .01 CB CG
51	S GLN 1.516 .01 CG CD
52	S GLN 1.231 .01 CD OE1
53	S GLN 1.328 .01 CD NE2
54	!glutamate
55	S GLU 1.458 .01 N CA
56	S GLU 1.525 .01 CA C
57	S GLU 1.231 .01 C O
58	S GLU 1.530 .01 CA CB
59	S GLU 1.520 .01 CB CG
60	S GLU 1.516 .01 CG CD
61	S GLU 1.249 .01 CD OE1
62	S GLU 1.249 .01 CD OE2
63	!glycine
64	S GLY 1.451 .01 N CA
65	S GLY 1.516 .01 CA C
66	S GLY 1.231 .01 O C
67	!histidine
68	S HIS 1.458 .01 N CA
69	S HIS 1.525 .01 CA C
70	S HIS 1.231 .01 C O
71	S HIS 1.530 .01 CA CB
72	S HIS 1.497 .01 CB CG
73	S HIS 1.378 .01 CG ND1
74	S HIS 1.321 .01 ND1 CE1
75	S HIS 1.321 .01 CE1 NE2
76	S HIS 1.374 .01 CD2 NE2
77	S HIS 1.354 .01 CG CD2
78	!isoleucine
79	S ILE 1.458 .01 N CA
80	S ILE 1.525 .01 CA C
81	S ILE 1.231 .01 C O
82	S ILE 1.540 .01 CA CB
83	S ILE 1.530 .01 CB CG1
84	S ILE 1.521 .01 CB CG2
85	S ILE 1.513 .01 CG1 CD1
86	!leucine
87	S LEU 1.458 .01 N CA
88	S LEU 1.525 .01 CA C
89	S LEU 1.231 .01 C O
90	S LEU 1.530 .01 CA CB
91	S LEU 1.530 .01 CB CG
92	S LEU 1.521 .01 CG CD1
93	S LEU 1.521 .01 CG CD2
94	!lysine
95	S LYS 1.458 .01 N CA
96	S LYS 1.525 .01 CA C
97	S LYS 1.231 .01 C O
98	S LYS 1.530 .01 CA CB
99	S LYS 1.520 .01 CB CG
100	S LYS 1.520 .01 CG CD
101	S LYS 1.520 .01 CD CE
102	S LYS 1.489 .01 CE NZ
103	!methionine
104	S MET 1.458 .01 N CA
105	S MET 1.525 .01 CA C
106	S MET 1.231 .01 C O
107	S MET 1.530 .01 CA CB
108	S MET 1.520 .01 CB CG
109	S MET 1.803 .01 CG SD
110	S MET 1.791 .01 SD CE
111	!phenylalanine
112	S PHE 1.458 .01 N CA
113	S PHE 1.525 .01 CA C
114	S PHE 1.231 .01 C O
115	S PHE 1.530 .01 CA CB
116	S PHE 1.520 .01 CB CG
117	S PHE 1.384 .01 CG CD1
118	S PHE 1.384 .01 CG CD2
119	S PHE 1.382 .01 CD1 CE1
120	S PHE 1.382 .01 CD2 CE2
121	S PHE 1.382 .01 CE1 CZ
122	S PHE 1.382 .01 CE2 CZ
123	!proline
124	S PRO 1.466 .01 N CA
125	S PRO 1.525 .01 CA C
126	S PRO 1.231 .01 C O
127	S PRO 1.473 .01 N CD
128	S PRO 1.530 .01 CA CB
129	S PRO 1.492 .01 CB CG
130	S PRO 1.503 .01 CD CG
131	!serine
132	S SER 1.458 .01 N CA
133	S SER 1.525 .01 CA C
134	S SER 1.231 .01 C O
135	S SER 1.530 .01 CA CB
136	S SER 1.417 .01 CB OG
137	!threonine
138	S THR 1.458 .01 N CA
139	S THR 1.525 .01 CA C
140	S THR 1.231 .01 C O
141	S THR 1.540 .01 CA CB
142	S THR 1.433 .01 CB OG1
143	S THR 1.521 .01 CB CG2
144	!tryptophan
145	S TRP 1.458 .01 N CA
146	S TRP 1.525 .01 CA C
147	S TRP 1.231 .01 C O
148	S TRP 1.530 .01 CA CB
149	S TRP 1.498 .01 CB CG
150	S TRP 1.365 .01 CG CD1
151	S TRP 1.433 .01 CG CD2
152	S TRP 1.374 .01 CD1 NE1
153	S TRP 1.398 .01 CD2 CE3
154	S TRP 1.409 .01 CD2 CE2
155	S TRP 1.370 .01 NE1 CE2
156	S TRP 1.394 .01 CE2 CZ2
157	S TRP 1.382 .01 CE3 CZ3
158	S TRP 1.368 .01 CZ2 CH2
159	S TRP 1.400 .01 CZ3 CH2
160	!tyrosine
161	S TYR 1.458 .01 N CA
162	S TYR 1.525 .01 CA C
163	S TYR 1.231 .01 C O
164	S TYR 1.530 .01 CA CB
165	S TYR 1.512 .01 CB CG
166	S TYR 1.389 .01 CG CD2
167	S TYR 1.389 .01 CG CD1
168	S TYR 1.382 .01 CD2 CE2
169	S TYR 1.382 .01 CD1 CE1
170	S TYR 1.378 .01 CE2 CZ
171	S TYR 1.378 .01 CE1 CZ
172	S TYR 1.376 .01 CZ OH
173	!valine
174	S VAL 1.458 .01 N CA
175	S VAL 1.525 .01 CA C
176	S VAL 1.231 .01 C O
177	S VAL 1.540 .01 CA CB
178	S VAL 1.521 .01 CB CG2
179	S VAL 1.521 .01 CB CG1

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