*** 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

***