Welcome: an Introduction to this Site
NMRPipe: a Comprehensive Software System for Biomolecular NMR
Special Applications: NMR Drug Screening, Automation, and so on
Dipolar Couplings, Chemical Shifts, and Protein Structure
Miscellaneous

Frank's CV, Recent Slides, and Thesis

 

 

 

  Frank Delaglio, Ph.D.

  Software Science Consultant
  325 Union Avenue #212
  Campbell CA 95008 USA


  Tel: 301 806-0867
  E-mail: delaglio@nmrscience.com



NMRWish Built-In TCL Functions
dynSetChi: Set the protein sidechain angles for selected residues.

Flag Argument Default Description
 -src pdbSrc Source of Structure Data.
 -res resID Residue ID.
 -chain chain Chain Name.
 -seg seg Seg Name.
 -store Store New Coords (Default).
 -nostore 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: Jul 4, 2012 / big frank

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