*** 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

***
[ICO]NameLast modifiedSizeDescription
[PARENTDIR]Parent Directory  -  
[ ]J_dip_dimer2021-02-13 18:33 18K 
[ ]out.pales_dimer198_all2021-02-13 18:33 10K 
[ ]anis_NH_tbl.awk2021-02-13 18:33 624  
[TXT]README.txt2021-02-13 18:33 1.4K 
[ ]J_dip_col2021-02-13 18:33 1.7K 
[TXT]best185xplor.pdb2021-02-13 18:33 131K 
[ ]diff.nb2021-02-13 18:33 156K 
[ ]b_DNH.tbl2021-02-13 18:33 23K 
[ ]J_dip_col_3002021-02-13 18:33 1.7K 
[ ]anis_NH_nico_tbl.awk2021-02-13 18:33 591  
[ ]DNH.tbl2021-02-13 18:33 23K 
[ ]mstat_iso.job2021-02-13 18:33 306  
[ ]J_dip_less2021-02-13 18:33 8.5K 
[ ]DNH.ps2021-02-13 18:33 16K 
[ ]J_iso2021-02-13 18:33 1.7K 
[ ]DNH2021-02-13 18:33 1.6K 
[ ]DNH.xmgr2021-02-13 18:33 13K 
[ ]J_dip_522021-02-13 18:33 8.5K 
[ ]out.DC_best185xplor2021-02-13 18:33 8.6K 
[ ]DNH2.ps2021-02-13 18:33 25K 
[ ]mstat.job2021-02-13 18:33 309  
[ ]DNH2.xmgr2021-02-13 18:33 10K 
[ ]out.DC_dimer1982021-02-13 18:33 8.6K 
[ ]out.DC_dimer198_all2021-02-13 18:33 9.6K 
[ ]J_dip_sec2021-02-13 18:33 7.2K 
[TXT]diff_Jdip.tcl2021-02-13 18:33 1.6K 
[ ]J_dip_3002021-02-13 18:33 9.3K 
[ ]J_dipocoup_sec2021-02-13 18:32 2.0K 
[ ]out.pales_best185xplor_all2021-02-13 18:32 10K 
[ ]J_align2021-02-13 18:32 1.7K 
[TXT]convert_DC.tcl2021-02-13 18:32 1.4K 
[ ]J_dipocoup2021-02-13 18:32 2.0K 
[ ]out.DC_best185xplor_all2021-02-13 18:32 9.7K 
[ ]J_dip2021-02-13 18:32 9.3K 
*** 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

***