Index of /data_library/timedomain/1/bmr6011/timedomain_data/ipap/diff

Icon  Name                                                     Last modified      Size  Description
[DIR] Parent Directory                                                              -   
[   ] DNH                                                      19-Dec-2003 10:25  1.6K  
[   ] DNH.ps                                                   19-Dec-2003 10:25   16K  
[   ] DNH.tbl                                                  19-Dec-2003 10:25   23K  
[TXT] DNH.xmgr                                                 19-Dec-2003 10:25   13K  
[   ] DNH2.ps                                                  19-Dec-2003 10:25   25K  
[TXT] DNH2.xmgr                                                19-Dec-2003 10:25   10K  
[   ] J_align                                                  19-Dec-2003 10:25  1.7K  
[   ] J_dip                                                    19-Dec-2003 10:25  9.3K  
[   ] J_dip_52                                                 19-Dec-2003 10:25  8.5K  
[   ] J_dip_300                                                19-Dec-2003 10:25  9.3K  
[   ] J_dip_col                                                19-Dec-2003 10:25  1.7K  
[   ] J_dip_col_300                                            19-Dec-2003 10:25  1.7K  
[   ] J_dip_dimer                                              19-Dec-2003 10:25   18K  
[   ] J_dip_less                                               19-Dec-2003 10:25  8.5K  
[   ] J_dip_sec                                                19-Dec-2003 10:25  7.2K  
[   ] J_dipocoup                                               19-Dec-2003 10:25  2.0K  
[   ] J_dipocoup_sec                                           19-Dec-2003 10:25  2.0K  
[   ] J_iso                                                    19-Dec-2003 10:25  1.7K  
[   ] anis_NH_nico_tbl.awk                                     19-Dec-2003 10:25  591   
[   ] anis_NH_tbl.awk                                          19-Dec-2003 10:25  624   
[   ] b_DNH.tbl                                                19-Dec-2003 10:25   23K  
[   ] best185xplor.pdb                                         19-Dec-2003 10:25  131K  
[   ] convert_DC.tcl                                           19-Dec-2003 10:25  1.4K  
[TXT] diff.nb                                                  19-Dec-2003 10:25  156K  
[   ] diff_Jdip.tcl                                            19-Dec-2003 10:25  1.6K  
[   ] mstat.job                                                19-Dec-2003 10:25  309   
[   ] mstat_iso.job                                            19-Dec-2003 10:25  306   
[   ] out.DC_best185xplor                                      19-Dec-2003 10:25  8.6K  
[TXT] out.DC_best185xplor_all                                  19-Dec-2003 10:25  9.7K  
[   ] out.DC_dimer198                                          19-Dec-2003 10:25  8.6K  
[TXT] out.DC_dimer198_all                                      19-Dec-2003 10:25  9.6K  
[   ] out.pales_best185xplor_all                               19-Dec-2003 10:25   10K  
[   ] out.pales_dimer198_all                                   19-Dec-2003 10:25   10K  

*** RDC sign convention used by XPLOR:

1. all measured couplings (J_iso, J_align) are > 0
2. J_dip = J_align - J_iso


***

mstat.job - histogram

diff.nb - mathematica notebook to inspect correlation exp./calc. RDCs

diff_Jdip.tcl > J_dip_col

convert_DC.tcl J_dip_col mean.pdb > J_dip


****************************************************************************************************

anis_NH_tbl.awk J_dip_col 
anis_NH_tbl.awk J_dip_col_300 > b_DNH.tbl


DC -inD J_dip -pdb best185xplor.pdb -verb > out.DC_best185xplor_all
DATA N         105
DATA RMS       1.059
DATA Q_FACTOR  0.081
DATA CORR_R    0.995
DATA Da  6.134745e-04
DATA Dr  3.249720e-04
DATA Da_HN        13.242
DATA Rhombicity    0.530

pales -bestFit -inD J_dip -pdb best185xplor.pdb > out.pales_best185xplor_all
DATA CORNILESCU Q         0.098
DATA CORR R               0.995

DC -inD J_dip -pdb dimer198.pdb -verb > out.DC_dimer198_all
DATA N         105
DATA RMS       1.160
DATA Q_FACTOR  0.088
DATA CORR_R    0.994
DATA Da  6.228133e-04
DATA Dr  3.296047e-04
DATA Da_HN        13.444
DATA Rhombicity    0.529

pales -bestFit -inD J_dip -pdb dimer198.pdb > out.pales_dimer198_all
DATA CORR R               0.994
DATA CORNILESCU Q         0.108


*** for Hans Meiler's Dipocoup program

getCols J_dip J_dipocoup 0 1 2 6 -hdr
- put header from J_dipocoup_sec
- replace 0.000 with 0.001
- replace " N " with " C "
- modify sec. struct. letters: H-helix, S-sheet, C-coil, U-unknown

***