source: trunk/GSASIImacros/bonds.mac

Last change on this file was 815, checked in by vondreele, 9 years ago

another hot key
more restraint development

File size: 4.1 KB
Line 
1!standard bond restraints for amino acids - Engh & Huber
2F 0.3
3!peptide chain
4S * 1.329 .01 C N             
5S * 1.249 .01 C OXT
6!alanine
7S ALA 1.458 .01 N CA             
8S ALA 1.525 .01 CA C
9S ALA 1.231 .01 C O
10S ALA 1.521 .01 CA CB
11!arginine
12S ARG 1.458 .01 N CA             
13S ARG 1.525 .01 CA C
14S ARG 1.231 .01 C O
15S ARG 1.530 .01 CA CB
16S ARG 1.520 .01 CB CG
17S ARG 1.520 .01 CG CD
18S ARG 1.460 .01 CD NE
19S ARG 1.326 .01 NE CZ
20S ARG 1.326 .01 CZ NH1
21S ARG 1.326 .01 CZ NH2
22!aspargine
23S ASN 1.458 .01 N CA               
24S ASN 1.525 .01 CA C
25S ASN 1.231 .01 C O
26S ASN 1.530 .01 CA CB
27S ASN 1.516 .01 CB CG
28S ASN 1.328 .01 CG ND2
29S ASN 1.231 .01 CG OD1
30!aspartate
31S ASP 1.458 .01 N CA             
32S ASP 1.525 .01 CA C
33S ASP 1.231 .01 C O
34S ASP 1.530 .01 CA CB
35S ASP 1.516 .01 CB CG
36S ASP 1.249 .01 CG OD1
37S ASP 1.249 .01 CG OD2
38!cystine
39S CYS 1.458 .01 N CA             
40S CYS 1.525 .01 CA C
41S CYS 1.231 .01 C O
42S CYS 1.530 .01 CA CB
43S CYS 1.808 .01 CB SG
44S CYS 2.031 .01 SG SG
45!glutamine
46S GLN 1.458 .01 N CA                 
47S GLN 1.525 .01 CA C
48S GLN 1.231 .01 C O
49S GLN 1.530 .01 CA CB
50S GLN 1.520 .01 CB CG
51S GLN 1.516 .01 CG CD
52S GLN 1.231 .01 CD OE1
53S GLN 1.328 .01 CD NE2
54!glutamate
55S GLU 1.458 .01 N CA                 
56S GLU 1.525 .01 CA C
57S GLU 1.231 .01 C O
58S GLU 1.530 .01 CA CB
59S GLU 1.520 .01 CB CG
60S GLU 1.516 .01 CG CD
61S GLU 1.249 .01 CD OE1
62S GLU 1.249 .01 CD OE2
63!glycine
64S GLY 1.451 .01 N CA               
65S GLY 1.516 .01 CA C
66S GLY 1.231 .01 O C
67!histidine
68S HIS 1.458 .01 N CA             
69S HIS 1.525 .01 CA C
70S HIS 1.231 .01 C O
71S HIS 1.530 .01 CA CB
72S HIS 1.497 .01 CB CG
73S HIS 1.378 .01 CG ND1
74S HIS 1.321 .01 ND1 CE1
75S HIS 1.321 .01 CE1 NE2
76S HIS 1.374 .01 CD2 NE2
77S HIS 1.354 .01 CG CD2
78!isoleucine
79S ILE 1.458 .01 N CA                 
80S ILE 1.525 .01 CA C
81S ILE 1.231 .01 C O
82S ILE 1.540 .01 CA CB
83S ILE 1.530 .01 CB CG1
84S ILE 1.521 .01 CB CG2
85S ILE 1.513 .01 CG1 CD1
86!leucine
87S LEU 1.458 .01 N CA               
88S LEU 1.525 .01 CA C
89S LEU 1.231 .01 C O
90S LEU 1.530 .01 CA CB
91S LEU 1.530 .01 CB CG
92S LEU 1.521 .01 CG CD1
93S LEU 1.521 .01 CG CD2
94!lysine
95S LYS 1.458 .01 N CA                 
96S LYS 1.525 .01 CA C
97S LYS 1.231 .01 C O
98S LYS 1.530 .01 CA CB
99S LYS 1.520 .01 CB CG
100S LYS 1.520 .01 CG CD
101S LYS 1.520 .01 CD CE
102S LYS 1.489 .01 CE NZ
103!methionine
104S MET 1.458 .01 N CA               
105S MET 1.525 .01 CA C
106S MET 1.231 .01 C O
107S MET 1.530 .01 CA CB
108S MET 1.520 .01 CB CG
109S MET 1.803 .01 CG SD
110S MET 1.791 .01 SD CE
111!phenylalanine
112S PHE 1.458 .01 N CA               
113S PHE 1.525 .01 CA C
114S PHE 1.231 .01 C O
115S PHE 1.530 .01 CA CB
116S PHE 1.520 .01 CB CG
117S PHE 1.384 .01 CG CD1
118S PHE 1.384 .01 CG CD2
119S PHE 1.382 .01 CD1 CE1
120S PHE 1.382 .01 CD2 CE2
121S PHE 1.382 .01 CE1 CZ
122S PHE 1.382 .01 CE2 CZ
123!proline
124S PRO 1.466 .01 N CA                 
125S PRO 1.525 .01 CA C
126S PRO 1.231 .01 C O
127S PRO 1.473 .01 N CD
128S PRO 1.530 .01 CA CB
129S PRO 1.492 .01 CB CG
130S PRO 1.503 .01 CD CG
131!serine
132S SER 1.458 .01 N CA             
133S SER 1.525 .01 CA C
134S SER 1.231 .01 C O
135S SER 1.530 .01 CA CB
136S SER 1.417 .01 CB OG
137!threonine
138S THR 1.458 .01 N CA             
139S THR 1.525 .01 CA C
140S THR 1.231 .01 C O
141S THR 1.540 .01 CA CB
142S THR 1.433 .01 CB OG1
143S THR 1.521 .01 CB CG2
144!tryptophan
145S TRP 1.458 .01 N CA               
146S TRP 1.525 .01 CA C
147S TRP 1.231 .01 C O
148S TRP 1.530 .01 CA CB
149S TRP 1.498 .01 CB CG
150S TRP 1.365 .01 CG CD1
151S TRP 1.433 .01 CG CD2
152S TRP 1.374 .01 CD1 NE1
153S TRP 1.398 .01 CD2 CE3
154S TRP 1.409 .01 CD2 CE2
155S TRP 1.370 .01 NE1 CE2
156S TRP 1.394 .01 CE2 CZ2
157S TRP 1.382 .01 CE3 CZ3
158S TRP 1.368 .01 CZ2 CH2
159S TRP 1.400 .01 CZ3 CH2
160!tyrosine
161S TYR 1.458 .01 N CA                   
162S TYR 1.525 .01 CA C
163S TYR 1.231 .01 C O
164S TYR 1.530 .01 CA CB
165S TYR 1.512 .01 CB CG
166S TYR 1.389 .01 CG CD2
167S TYR 1.389 .01 CG CD1
168S TYR 1.382 .01 CD2 CE2
169S TYR 1.382 .01 CD1 CE1
170S TYR 1.378 .01 CE2 CZ
171S TYR 1.378 .01 CE1 CZ
172S TYR 1.376 .01 CZ OH
173!valine
174S VAL 1.458 .01 N CA                 
175S VAL 1.525 .01 CA C
176S VAL 1.231 .01 C O
177S VAL 1.540 .01 CA CB
178S VAL 1.521 .01 CB CG2
179S VAL 1.521 .01 CB CG1
Note: See TracBrowser for help on using the repository browser.