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Frank
Delaglio, Ph.D.
Software Science Consultant
13840 Grey Colt Drive
North Potomac MD 20878 USA
Tel: 301 806-0867
Fax: 301 309-8717
E-mail: delaglio@nmrscience.com
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NMRWish Built-In TCL Functions
dynSetChi: Set the protein sidechain angles for selected residues.
| Flag |
Argument |
Default |
Description |
-src |
pdbSrc |
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Source of Structure Data. |
-res |
resID |
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Residue ID. |
-chain |
chain |
|
Chain Name. |
-seg |
seg |
|
Seg Name. |
-store |
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Store New Coords (Default). |
-nostore |
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Don`t Store New Data. |
Chi-Angle Specification, Also -chi3 etc ...
-chi1 |
chi |
|
Chi-1 Angle in Degrees. |
-chi2 |
chi |
|
Chi-2 Angle in Degrees. |
Notes:
Use dynGetChi -verb to list atoms which define the chi angles of each residue type.
Angle Defintions:
1. ALA Chi1 N CA CB HB1
2. ARG Chi1 N CA CB CG
3. ARG Chi2 CA CB CG CD
4. ARG Chi3 CB CG CD NE
5. ARG Chi4 CG CD NE CZ
6. ARG Chi5 CD NE CZ NH1
7. ARG Chi6 NE CZ NH1 HH11
8. ARG Chi7 NE CZ NH2 HH21
9. ASN Chi1 N CA CB CG
10. ASN Chi2 CA CB CG OD1
11. ASN Chi3 CB CG ND2 HD21
12. ASP Chi1 N CA CB CG
13. ASP Chi2 CA CB CG OD1
14. CYS Chi1 N CA CB SG
15. CYS Chi2 CA CB SG HG
16. GLN Chi1 N CA CB CG
17. GLN Chi2 CA CB CG CD
18. GLN Chi3 CB CG CD OE1
19. GLN Chi4 CG CD NE2 HE21
20. GLU Chi1 N CA CB CG
21. GLU Chi2 CA CB CG CD
22. GLU Chi3 CB CG CD OE1
23. HIS Chi1 N CA CB CG
24. HIS Chi2 CA CB CG ND1
25. ILE Chi1 N CA CB CG1
26. ILE Chi2 CA CB CG1 CD|CD1
27. ILE Chi3 CB CG1 CD|CD1 HD1|HD11
28. LEU Chi1 N CA CB CG
29. LEU Chi2 CA CB CG CD1
30. LEU Chi3 CB CG CD1 HD11
31. LEU Chi4 CB CG CD2 HD21
32. LYS Chi1 N CA CB CG
33. LYS Chi2 CA CB CG CD
34. LYS Chi3 CB CG CD CE
35. LYS Chi4 CG CD CE NZ
36. LYS Chi5 CD CE NZ HZ1
37. MET Chi1 N CA CB CG
38. MET Chi2 CA CB CG SD
39. MET Chi3 CB CG SD CE
40. MET Chi4 CG SD CE HE1
41. PHE Chi1 N CA CB CG
42. PHE Chi2 CA CB CG CD1
43. PRO Chi1 N CA CB CG
44. PRO Chi2 CA CB CG CD
45. PRO Chi3 CB CG CD N
46. PRO Chi4 CG CD N CA
47. SER Chi1 N CA CB OG
48. SER Chi2 CA CB OG HG
49. THR Chi1 N CA CB OG1
50. THR Chi2 CA CB OG1 HG1
51. THR Chi3 CA CB CG2 HG21
52. TRP Chi1 N CA CB CG
53. TRP Chi2 CA CB CG CD1
54. TYR Chi1 N CA CB CG
55. TYR Chi2 CA CB CG CD1
56. VAL Chi1 N CA CB CG1
57. VAL Chi2 CA CB CG1 HG11
58. VAL Chi3 CA CB CG2 HG21
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last updated: Apr 20, 2011 / big frank
Contact site designer mimi at
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