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angles.mac @ 816

Last change on this file since 816 was 812, checked in by vondreele, 10 years ago
add restraint macro files fix a triclinic error in genHlaue continue development of restraints
File size: 4.9 KB

Line
1	!standard angle restraints for amino acids - Engh & Huber
2	F 1.5
3	S ALA 110.40 1.50 N CA CB
4	S ALA 111.20 2.00 N CA C
5	S ALA 120.80 1.70 CA C O
6	S ALA 110.50 1.50 C CA CB
7	S ARG 110.50 1.70 N CA CB
8	S ARG 111.20 2.00 N CA C
9	S ARG 120.80 1.70 CA C O
10	S ARG 110.10 1.90 C CA CB
11	S ARG 114.07 2.00 CA CB CG
12	S ARG 111.31 2.00 CB CG CD
13	S ARG 112.02 2.00 CG CD NE
14	S ARG 124.47 2.00 CD NE CZ
15	S ARG 120.20 2.00 NE CZ NH1
16	S ARG 120.20 2.00 NE CZ NH2
17	S ARG 119.60 2.00 NH1 CZ NH2
18	S ASN 110.50 1.70 N CA CB
19	S ASN 111.20 2.00 N CA C
20	S ASN 120.80 1.70 CA C O
21	S ASN 110.10 1.90 C CA CB
22	S ASN 112.59 2.00 CA CB CG
23	S ASN 116.39 2.00 CB CG ND2
24	S ASN 120.83 2.00 CB CG OD1
25	S ASN 122.78 2.00 OD1 CG ND2
26	S ASP 110.50 1.70 N CA CB
27	S ASP 111.20 2.00 N CA C
28	S ASP 120.80 1.70 CA C O
29	S ASP 110.10 1.90 C CA CB
30	S ASP 112.59 2.00 CA CB CG
31	S ASP 118.40 2.00 CB CG OD1
32	S ASP 118.40 2.00 CB CG OD2
33	S ASP 123.16 2.00 OD1 CG OD2
34	S CYS 110.50 1.70 N CA CB
35	S CYS 111.20 2.00 N CA C
36	S CYS 120.80 1.70 CA C O
37	S CYS 110.10 1.90 C CA CB
38	S CYS 113.84 2.00 CA CB SG
39	!S CYS 104.33 2.00 CB SG SG
40	!S CYS 104.33 2.00 SG SG CB
41	S GLN 110.50 1.70 N CA CB
42	S GLN 111.20 2.00 N CA C
43	S GLN 120.80 1.70 CA C O
44	S GLN 110.10 1.90 C CA CB
45	S GLN 114.07 2.00 CA CB CG
46	S GLN 112.61 2.00 CB CG CD
47	S GLN 120.61 2.00 CG CD OE1
48	S GLN 116.39 2.00 CG CD NE2
49	S GLN 122.78 2.00 OE1 CD NE2
50	S GLU 110.50 1.70 N CA CB
51	S GLU 111.20 2.00 N CA C
52	S GLU 120.80 1.70 CA C O
53	S GLU 110.10 1.90 C CA CB
54	S GLU 114.07 2.00 CA CB CG
55	S GLU 112.61 2.00 CB CG CD
56	S GLU 118.40 2.00 CG CD OE1
57	S GLU 118.40 2.00 CG CD OE2
58	S GLU 123.16 2.00 OE1 CD OE2
59	S GLY 112.50 2.00 N CA C
60	S GLY 120.80 2.10 CA C O
61	S HIS 110.50 1.70 N CA CB
62	S HIS 111.20 2.00 N CA C
63	S HIS 120.80 1.70 CA C O
64	S HIS 110.10 1.90 C CA CB
65	S HIS 113.81 2.00 CA CB CG
66	S HIS 122.73 2.00 CB CG ND1
67	S HIS 131.20 2.00 CB CG CD2
68	S HIS 107.22 2.00 CG ND1 CE1
69	S HIS 109.33 2.00 CG CD2 NE2
70	S HIS 108.41 2.00 ND1 CE1 NE2
71	S HIS 108.98 2.00 CD2 NE2 CE1
72	S ILE 111.19 1.70 N CA CB
73	S ILE 111.20 2.00 N CA C
74	S ILE 120.80 1.70 CA C O
75	S ILE 109.10 2.20 C CA CB
76	S ILE 114.09 2.00 CA CB CG1
77	S ILE 110.49 2.00 CA CB CG2
78	S ILE 113.79 2.00 CB CG1 CD1
79	S ILE 110.71 2.00 CG1 CB CG2
80	S LEU 110.50 1.70 N CA CB
81	S LEU 111.20 2.00 N CA C
82	S LEU 120.80 1.70 CA C O
83	S LEU 110.10 1.90 C CA CB
84	S LEU 115.65 2.00 CA CB CG
85	S LEU 110.71 2.00 CB CG CD1
86	S LEU 110.71 2.00 CB CG CD2
87	S LEU 110.80 2.00 CD1 CG CD2
88	S LYS 110.50 1.70 N CA CB
89	S LYS 111.20 2.00 N CA C
90	S LYS 120.80 1.70 CA C O
91	S LYS 110.10 1.90 C CA CB
92	S LYS 114.07 2.00 CA CB CG
93	S LYS 111.31 2.00 CB CG CD
94	S LYS 111.31 2.00 CG CD CE
95	S LYS 111.89 2.00 CD CE NZ
96	S MET 110.50 1.70 N CA CB
97	S MET 111.20 2.00 N CA C
98	S MET 120.80 1.70 CA C O
99	S MET 110.10 1.90 C CA CB
100	S MET 114.07 2.00 CA CB CG
101	S MET 112.72 2.00 CB CG SD
102	S MET 100.89 2.00 CG SD CE
103	S PHE 110.50 1.70 N CA CB
104	S PHE 111.20 2.00 N CA C
105	S PHE 120.80 1.70 CA C O
106	S PHE 110.10 1.90 C CA CB
107	S PHE 113.80 2.00 CA CB CG
108	S PHE 120.73 2.00 CB CG CD1
109	S PHE 120.73 2.00 CB CG CD2
110	S PHE 119.97 2.00 CG CD1 CE1
111	S PHE 119.97 2.00 CG CD2 CE2
112	S PHE 120.02 2.00 CD1 CE1 CZ
113	S PHE 120.02 2.00 CD2 CE2 CZ
114	S PHE 120.02 2.00 CE1 CZ CE2
115	S PRO 103.00 1.10 N CA CB
116	S PRO 111.80 2.00 N CA C
117	S PRO 120.80 1.70 CA C O
118	S PRO 110.10 1.90 C CA CB
119	S PRO 104.53 2.00 CA CB CG
120	S PRO 106.07 2.00 CB CG CD
121	S PRO 103.18 2.00 CG CD N
122	S PRO 112.03 2.00 CD N CA
123	S SER 110.50 1.70 N CA CB
124	S SER 111.20 2.00 N CA C
125	S SER 120.80 1.70 CA C O
126	S SER 110.10 1.90 C CA CB
127	S SER 111.10 2.00 CA CB OG
128	S THR 111.53 1.70 N CA CB
129	S THR 111.20 2.00 N CA C
130	S THR 120.80 1.70 CA C O
131	S THR 109.11 2.20 C CA CB
132	S THR 109.59 2.00 CA CB OG1
133	S THR 110.49 2.00 CA CB CG2
134	S THR 106.86 2.00 OG1 CB CG2
135	S TRP 110.50 1.70 N CA CB
136	S TRP 111.20 2.00 N CA C
137	S TRP 120.80 1.70 CA C O
138	S TRP 110.10 1.90 C CA CB
139	S TRP 113.62 2.00 CA CB CG
140	S TRP 126.92 2.00 CB CG CD1
141	S TRP 126.81 2.00 CB CG CD2
142	S TRP 110.17 2.00 CG CD1 NE1
143	S TRP 108.93 2.00 CD1 NE1 CE2
144	S TRP 107.41 2.00 NE1 CE2 CD2
145	S TRP 130.29 2.00 NE1 CE2 CZ2
146	S TRP 117.48 2.00 CE2 CZ2 CH2
147	S TRP 107.23 2.00 CE2 CD2 CG
148	S TRP 118.79 2.00 CE2 CD2 CE3
149	S TRP 106.28 2.00 CD1 CG CD2
150	S TRP 118.57 2.00 CD2 CE3 CZ3
151	S TRP 121.14 2.00 CE3 CZ3 CH2
152	S TRP 121.40 2.00 CZ3 CH2 CZ2
153	S TRP 122.38 2.00 CD2 CE2 CZ2
154	S TRP 134.00 2.00 CG CD2 CE3
155	S TYR 110.50 1.70 N CA CB
156	S TYR 111.20 2.00 N CA C
157	S TYR 120.80 1.70 CA C O
158	S TYR 110.10 1.90 C CA CB
159	S TYR 113.91 2.00 CA CB CG
160	S TYR 120.79 2.00 CB CG CD1
161	S TYR 120.79 2.00 CB CG CD2
162	S TYR 118.38 2.00 CD1 CG CD2
163	S TYR 118.79 2.00 CG CD1 CE1
164	S TYR 118.79 2.00 CG CD2 CE2
165	S TYR 119.57 2.00 CD1 CE1 CZ
166	S TYR 119.57 2.00 CD2 CE2 CZ
167	S TYR 120.19 2.00 CE1 CZ CE2
168	S TYR 119.91 2.00 CE1 CZ OH
169	S TYR 119.91 2.00 CE2 CZ OH
170	S VAL 111.50 1.70 N CA CB
171	S VAL 111.20 2.00 N CA C
172	S VAL 120.80 1.70 CA C O
173	S VAL 109.10 2.20 C CA CB
174	S VAL 110.49 2.00 CA CB CG1
175	S VAL 110.49 2.00 CA CB CG2
176	S VAL 110.80 2.00 CG1 CB CG2
177	S * 116.20 2.00 CA C N+
178	S * 123.00 1.60 O C N+
179	S * 121.70 1.80 C N+ CA+

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