source: trunk/GSASIImacros/angles.mac

Last change on this file was 812, checked in by vondreele, 9 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
2F 1.5
3S ALA 110.40 1.50 N CA CB
4S ALA 111.20 2.00 N CA C
5S ALA 120.80 1.70 CA C O
6S ALA 110.50 1.50 C CA CB
7S ARG 110.50 1.70 N CA CB
8S ARG 111.20 2.00 N CA C
9S ARG 120.80 1.70 CA C O
10S ARG 110.10 1.90 C CA CB
11S ARG 114.07 2.00 CA CB CG
12S ARG 111.31 2.00 CB CG CD
13S ARG 112.02 2.00 CG CD NE
14S ARG 124.47 2.00 CD NE CZ
15S ARG 120.20 2.00 NE CZ NH1
16S ARG 120.20 2.00 NE CZ NH2
17S ARG 119.60 2.00 NH1 CZ NH2
18S ASN 110.50 1.70 N CA CB
19S ASN 111.20 2.00 N CA C
20S ASN 120.80 1.70 CA C O
21S ASN 110.10 1.90 C CA CB
22S ASN 112.59 2.00 CA CB CG
23S ASN 116.39 2.00 CB CG ND2
24S ASN 120.83 2.00 CB CG OD1
25S ASN 122.78 2.00 OD1 CG ND2
26S ASP 110.50 1.70 N CA CB
27S ASP 111.20 2.00 N CA C
28S ASP 120.80 1.70 CA C O
29S ASP 110.10 1.90 C CA CB
30S ASP 112.59 2.00 CA CB CG
31S ASP 118.40 2.00 CB CG OD1
32S ASP 118.40 2.00 CB CG OD2
33S ASP 123.16 2.00 OD1 CG OD2
34S CYS 110.50 1.70 N CA CB
35S CYS 111.20 2.00 N CA C
36S CYS 120.80 1.70 CA C O
37S CYS 110.10 1.90 C CA CB
38S 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
41S GLN 110.50 1.70 N CA CB
42S GLN 111.20 2.00 N CA C
43S GLN 120.80 1.70 CA C O
44S GLN 110.10 1.90 C CA CB
45S GLN 114.07 2.00 CA CB CG
46S GLN 112.61 2.00 CB CG CD
47S GLN 120.61 2.00 CG CD OE1
48S GLN 116.39 2.00 CG CD NE2
49S GLN 122.78 2.00 OE1 CD NE2
50S GLU 110.50 1.70 N CA CB
51S GLU 111.20 2.00 N CA C
52S GLU 120.80 1.70 CA C O
53S GLU 110.10 1.90 C CA CB
54S GLU 114.07 2.00 CA CB CG
55S GLU 112.61 2.00 CB CG CD
56S GLU 118.40 2.00 CG CD OE1
57S GLU 118.40 2.00 CG CD OE2
58S GLU 123.16 2.00 OE1 CD OE2
59S GLY 112.50 2.00 N CA C
60S GLY 120.80 2.10 CA C O
61S HIS 110.50 1.70 N CA CB
62S HIS 111.20 2.00 N CA C
63S HIS 120.80 1.70 CA C O
64S HIS 110.10 1.90 C CA CB
65S HIS 113.81 2.00 CA CB CG
66S HIS 122.73 2.00 CB CG ND1
67S HIS 131.20 2.00 CB CG CD2
68S HIS 107.22 2.00 CG ND1 CE1
69S HIS 109.33 2.00 CG CD2 NE2
70S HIS 108.41 2.00 ND1 CE1 NE2
71S HIS 108.98 2.00 CD2 NE2 CE1
72S ILE 111.19 1.70 N CA CB
73S ILE 111.20 2.00 N CA C
74S ILE 120.80 1.70 CA C O
75S ILE 109.10 2.20 C CA CB
76S ILE 114.09 2.00 CA CB CG1
77S ILE 110.49 2.00 CA CB CG2
78S ILE 113.79 2.00 CB CG1 CD1
79S ILE 110.71 2.00 CG1 CB CG2
80S LEU 110.50 1.70 N CA CB
81S LEU 111.20 2.00 N CA C
82S LEU 120.80 1.70 CA C O
83S LEU 110.10 1.90 C CA CB
84S LEU 115.65 2.00 CA CB CG
85S LEU 110.71 2.00 CB CG CD1
86S LEU 110.71 2.00 CB CG CD2
87S LEU 110.80 2.00 CD1 CG CD2
88S LYS 110.50 1.70 N CA CB
89S LYS 111.20 2.00 N CA C
90S LYS 120.80 1.70 CA C O
91S LYS 110.10 1.90 C CA CB
92S LYS 114.07 2.00 CA CB CG
93S LYS 111.31 2.00 CB CG CD
94S LYS 111.31 2.00 CG CD CE
95S LYS 111.89 2.00 CD CE NZ
96S MET 110.50 1.70 N CA CB
97S MET 111.20 2.00 N CA C
98S MET 120.80 1.70 CA C O
99S MET 110.10 1.90 C CA CB
100S MET 114.07 2.00 CA CB CG
101S MET 112.72 2.00 CB CG SD
102S MET 100.89 2.00 CG SD CE
103S PHE 110.50 1.70 N CA CB
104S PHE 111.20 2.00 N CA C
105S PHE 120.80 1.70 CA C O
106S PHE 110.10 1.90 C CA CB
107S PHE 113.80 2.00 CA CB CG
108S PHE 120.73 2.00 CB CG CD1
109S PHE 120.73 2.00 CB CG CD2
110S PHE 119.97 2.00 CG CD1 CE1
111S PHE 119.97 2.00 CG CD2 CE2
112S PHE 120.02 2.00 CD1 CE1 CZ
113S PHE 120.02 2.00 CD2 CE2 CZ
114S PHE 120.02 2.00 CE1 CZ CE2
115S PRO 103.00 1.10 N CA CB
116S PRO 111.80 2.00 N CA C
117S PRO 120.80 1.70 CA C O
118S PRO 110.10 1.90 C CA CB
119S PRO 104.53 2.00 CA CB CG
120S PRO 106.07 2.00 CB CG CD
121S PRO 103.18 2.00 CG CD N
122S PRO 112.03 2.00 CD N CA
123S SER 110.50 1.70 N CA CB
124S SER 111.20 2.00 N CA C
125S SER 120.80 1.70 CA C O
126S SER 110.10 1.90 C CA CB
127S SER 111.10 2.00 CA CB OG
128S THR 111.53 1.70 N CA CB
129S THR 111.20 2.00 N CA C
130S THR 120.80 1.70 CA C O
131S THR 109.11 2.20 C CA CB
132S THR 109.59 2.00 CA CB OG1
133S THR 110.49 2.00 CA CB CG2
134S THR 106.86 2.00 OG1 CB CG2
135S TRP 110.50 1.70 N CA CB
136S TRP 111.20 2.00 N CA C
137S TRP 120.80 1.70 CA C O
138S TRP 110.10 1.90 C CA CB
139S TRP 113.62 2.00 CA CB CG
140S TRP 126.92 2.00 CB CG CD1
141S TRP 126.81 2.00 CB CG CD2
142S TRP 110.17 2.00 CG CD1 NE1
143S TRP 108.93 2.00 CD1 NE1 CE2
144S TRP 107.41 2.00 NE1 CE2 CD2
145S TRP 130.29 2.00 NE1 CE2 CZ2
146S TRP 117.48 2.00 CE2 CZ2 CH2
147S TRP 107.23 2.00 CE2 CD2 CG
148S TRP 118.79 2.00 CE2 CD2 CE3
149S TRP 106.28 2.00 CD1 CG CD2
150S TRP 118.57 2.00 CD2 CE3 CZ3
151S TRP 121.14 2.00 CE3 CZ3 CH2
152S TRP 121.40 2.00 CZ3 CH2 CZ2
153S TRP 122.38 2.00 CD2 CE2 CZ2
154S TRP 134.00 2.00 CG CD2 CE3
155S TYR 110.50 1.70 N CA CB
156S TYR 111.20 2.00 N CA C
157S TYR 120.80 1.70 CA C O
158S TYR 110.10 1.90 C CA CB
159S TYR 113.91 2.00 CA CB CG
160S TYR 120.79 2.00 CB CG CD1
161S TYR 120.79 2.00 CB CG CD2
162S TYR 118.38 2.00 CD1 CG CD2
163S TYR 118.79 2.00 CG CD1 CE1
164S TYR 118.79 2.00 CG CD2 CE2
165S TYR 119.57 2.00 CD1 CE1 CZ
166S TYR 119.57 2.00 CD2 CE2 CZ
167S TYR 120.19 2.00 CE1 CZ CE2
168S TYR 119.91 2.00 CE1 CZ OH
169S TYR 119.91 2.00 CE2 CZ OH
170S VAL 111.50 1.70 N CA CB
171S VAL 111.20 2.00 N CA C
172S VAL 120.80 1.70 CA C O
173S VAL 109.10 2.20 C CA CB
174S VAL 110.49 2.00 CA CB CG1
175S VAL 110.49 2.00 CA CB CG2
176S VAL 110.80 2.00 CG1 CB CG2
177S * 116.20 2.00 CA C N+
178S * 123.00 1.60 O C N+
179S * 121.70 1.80 C N+ CA+
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