source: trunk/GSASIImacros/bonds.mac @ 812

Last change on this file since 812 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: 4.1 KB
Line 
1!standard bond restraints for amino acids - Engh & Huber
2F 0.3
3S * 1.329 .01 C N              !peptide chain
4S * 1.249 .01 C OXT
5S ALA 1.458 .01 N CA             !alanine
6S ALA 1.525 .01 CA C
7S ALA 1.231 .01 C O
8S ALA 1.521 .01 CA CB
9S ARG 1.458 .01 N CA              !arginine
10S ARG 1.525 .01 CA C
11S ARG 1.231 .01 C O
12S ARG 1.530 .01 CA CB
13S ARG 1.520 .01 CB CG
14S ARG 1.520 .01 CG CD
15S ARG 1.460 .01 CD NE
16S ARG 1.326 .01 NE CZ
17S ARG 1.326 .01 CZ NH1
18S ARG 1.326 .01 CZ NH2
19S ASN 1.458 .01 N CA                !aspargine
20S ASN 1.525 .01 CA C
21S ASN 1.231 .01 C O
22S ASN 1.530 .01 CA CB
23S ASN 1.516 .01 CB CG
24S ASN 1.328 .01 CG ND2
25S ASN 1.231 .01 CG OD1
26S ASP 1.458 .01 N CA              !aspartate
27S ASP 1.525 .01 CA C
28S ASP 1.231 .01 C O
29S ASP 1.530 .01 CA CB
30S ASP 1.516 .01 CB CG
31S ASP 1.249 .01 CG OD1
32S ASP 1.249 .01 CG OD2
33S CYS 1.458 .01 N CA             !cysteine
34S CYS 1.525 .01 CA C
35S CYS 1.231 .01 C O
36S CYS 1.530 .01 CA CB
37S CYS 1.808 .01 CB SG
38S CYS 2.031 .01 SG SG
39S GLN 1.458 .01 N CA                 !glutamine
40S GLN 1.525 .01 CA C
41S GLN 1.231 .01 C O
42S GLN 1.530 .01 CA CB
43S GLN 1.520 .01 CB CG
44S GLN 1.516 .01 CG CD
45S GLN 1.231 .01 CD OE1
46S GLN 1.328 .01 CD NE2
47S GLU 1.458 .01 N CA                 !glutamate
48S GLU 1.525 .01 CA C
49S GLU 1.231 .01 C O
50S GLU 1.530 .01 CA CB
51S GLU 1.520 .01 CB CG
52S GLU 1.516 .01 CG CD
53S GLU 1.249 .01 CD OE1
54S GLU 1.249 .01 CD OE2
55S GLY 1.451 .01 N CA               !glycine
56S GLY 1.516 .01 CA C
57S GLY 1.231 .01 O C
58S HIS 1.458 .01 N CA             !histidine
59S HIS 1.525 .01 CA C
60S HIS 1.231 .01 C O
61S HIS 1.530 .01 CA CB
62S HIS 1.497 .01 CB CG
63S HIS 1.378 .01 CG ND1
64S HIS 1.321 .01 ND1 CE1
65S HIS 1.321 .01 CE1 NE2
66S HIS 1.374 .01 CD2 NE2
67S HIS 1.354 .01 CG CD2
68S ILE 1.458 .01 N CA                  !isoleucine
69S ILE 1.525 .01 CA C
70S ILE 1.231 .01 C O
71S ILE 1.540 .01 CA CB
72S ILE 1.530 .01 CB CG1
73S ILE 1.521 .01 CB CG2
74S ILE 1.513 .01 CG1 CD1
75S LEU 1.458 .01 N CA                !leucine
76S LEU 1.525 .01 CA C
77S LEU 1.231 .01 C O
78S LEU 1.530 .01 CA CB
79S LEU 1.530 .01 CB CG
80S LEU 1.521 .01 CG CD1
81S LEU 1.521 .01 CG CD2
82S LYS 1.458 .01 N CA                 !lysine
83S LYS 1.525 .01 CA C
84S LYS 1.231 .01 C O
85S LYS 1.530 .01 CA CB
86S LYS 1.520 .01 CB CG
87S LYS 1.520 .01 CG CD
88S LYS 1.520 .01 CD CE
89S LYS 1.489 .01 CE NZ
90S MET 1.458 .01 N CA               !methionine
91S MET 1.525 .01 CA C
92S MET 1.231 .01 C O
93S MET 1.530 .01 CA CB
94S MET 1.520 .01 CB CG
95S MET 1.803 .01 CG SD
96S MET 1.791 .01 SD CE
97S PHE 1.458 .01 N CA               !phenylalanine
98S PHE 1.525 .01 CA C
99S PHE 1.231 .01 C O
100S PHE 1.530 .01 CA CB
101S PHE 1.520 .01 CB CG
102S PHE 1.384 .01 CG CD1
103S PHE 1.384 .01 CG CD2
104S PHE 1.382 .01 CD1 CE1
105S PHE 1.382 .01 CD2 CE2
106S PHE 1.382 .01 CE1 CZ
107S PHE 1.382 .01 CE2 CZ
108S PRO 1.466 .01 N CA                 !proline
109S PRO 1.525 .01 CA C
110S PRO 1.231 .01 C O
111S PRO 1.473 .01 N CD
112S PRO 1.530 .01 CA CB
113S PRO 1.492 .01 CB CG
114S PRO 1.503 .01 CD CG
115S SER 1.458 .01 N CA              !serine
116S SER 1.525 .01 CA C
117S SER 1.231 .01 C O
118S SER 1.530 .01 CA CB
119S SER 1.417 .01 CB OG
120S THR 1.458 .01 N CA             !threonine
121S THR 1.525 .01 CA C
122S THR 1.231 .01 C O
123S THR 1.540 .01 CA CB
124S THR 1.433 .01 CB OG1
125S THR 1.521 .01 CB CG2
126S TRP 1.458 .01 N CA               !tryptophan
127S TRP 1.525 .01 CA C
128S TRP 1.231 .01 C O
129S TRP 1.530 .01 CA CB
130S TRP 1.498 .01 CB CG
131S TRP 1.365 .01 CG CD1
132S TRP 1.433 .01 CG CD2
133S TRP 1.374 .01 CD1 NE1
134S TRP 1.398 .01 CD2 CE3
135S TRP 1.409 .01 CD2 CE2
136S TRP 1.370 .01 NE1 CE2
137S TRP 1.394 .01 CE2 CZ2
138S TRP 1.382 .01 CE3 CZ3
139S TRP 1.368 .01 CZ2 CH2
140S TRP 1.400 .01 CZ3 CH2
141S TYR 1.458 .01 N CA                   !tyrosine
142S TYR 1.525 .01 CA C
143S TYR 1.231 .01 C O
144S TYR 1.530 .01 CA CB
145S TYR 1.512 .01 CB CG
146S TYR 1.389 .01 CG CD2
147S TYR 1.389 .01 CG CD1
148S TYR 1.382 .01 CD2 CE2
149S TYR 1.382 .01 CD1 CE1
150S TYR 1.378 .01 CE2 CZ
151S TYR 1.378 .01 CE1 CZ
152S TYR 1.376 .01 CZ OH
153S VAL 1.458 .01 N CA                 !valine
154S VAL 1.525 .01 CA C
155S VAL 1.231 .01 C O
156S VAL 1.540 .01 CA CB
157S VAL 1.521 .01 CB CG2
158S VAL 1.521 .01 CB CG1
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