NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position program type
24882 2k5d 15829 cing 1-original 2 XPLOR/CNS dihedral angle


! Dihedral angle constraints from Talos (+/- 30 deg)
!
! ACO file produced by PDBStat
! Version:  5.0-Exp Compiled 2007-07-09 on (europa)
!
 dihedral
   assign (resid  17 and name C   )   (resid  18 and name N   )
          (resid  18 and name CA  )   (resid  18 and name C   )   1.0    -73.54    30.00   2 
   assign (resid  18 and name N   )   (resid  18 and name CA  )
          (resid  18 and name C   )   (resid  19 and name N   )   1.0    139.48    30.00   2 
   assign (resid  18 and name C   )   (resid  19 and name N   )
          (resid  19 and name CA  )   (resid  19 and name C   )   1.0   -103.86    30.00   2 
   assign (resid  19 and name N   )   (resid  19 and name CA  )
          (resid  19 and name C   )   (resid  20 and name N   )   1.0    139.77    30.00   2 
   assign (resid  19 and name C   )   (resid  20 and name N   )
          (resid  20 and name CA  )   (resid  20 and name C   )   1.0   -132.69    30.00   2 
   assign (resid  20 and name N   )   (resid  20 and name CA  )
          (resid  20 and name C   )   (resid  21 and name N   )   1.0    135.89    30.00   2 
   assign (resid  20 and name C   )   (resid  21 and name N   )
          (resid  21 and name CA  )   (resid  21 and name C   )   1.0    -81.49    30.00   2 
   assign (resid  21 and name N   )   (resid  21 and name CA  )
          (resid  21 and name C   )   (resid  22 and name N   )   1.0    131.11    30.00   2 
   assign (resid  23 and name C   )   (resid  24 and name N   )
          (resid  24 and name CA  )   (resid  24 and name C   )   1.0    -75.82    30.00   2 
   assign (resid  24 and name N   )   (resid  24 and name CA  )
          (resid  24 and name C   )   (resid  25 and name N   )   1.0    130.08    30.00   2 
   assign (resid  25 and name C   )   (resid  26 and name N   )
          (resid  26 and name CA  )   (resid  26 and name C   )   1.0   -146.46    30.00   2 
   assign (resid  26 and name N   )   (resid  26 and name CA  )
          (resid  26 and name C   )   (resid  27 and name N   )   1.0    154.83    30.00   2 
   assign (resid  26 and name C   )   (resid  27 and name N   )
          (resid  27 and name CA  )   (resid  27 and name C   )   1.0   -106.62    30.00   2 
   assign (resid  27 and name N   )   (resid  27 and name CA  )
          (resid  27 and name C   )   (resid  28 and name N   )   1.0    129.19    30.00   2 
   assign (resid  31 and name C   )   (resid  32 and name N   )
          (resid  32 and name CA  )   (resid  32 and name C   )   1.0    -83.04    30.00   2 
   assign (resid  32 and name N   )   (resid  32 and name CA  )
          (resid  32 and name C   )   (resid  33 and name N   )   1.0    146.62    30.00   2 
   assign (resid  32 and name C   )   (resid  33 and name N   )
          (resid  33 and name CA  )   (resid  33 and name C   )   1.0    -60.38    30.00   2 
   assign (resid  33 and name N   )   (resid  33 and name CA  )
          (resid  33 and name C   )   (resid  34 and name N   )   1.0    -26.18    30.00   2 
   assign (resid  42 and name C   )   (resid  43 and name N   )
          (resid  43 and name CA  )   (resid  43 and name C   )   1.0   -158.55    30.00   2 
   assign (resid  43 and name N   )   (resid  43 and name CA  )
          (resid  43 and name C   )   (resid  44 and name N   )   1.0    155.36    30.00   2 
   assign (resid  43 and name C   )   (resid  44 and name N   )
          (resid  44 and name CA  )   (resid  44 and name C   )   1.0   -137.84    30.00   2 
   assign (resid  44 and name N   )   (resid  44 and name CA  )
          (resid  44 and name C   )   (resid  45 and name N   )   1.0    141.67    30.00   2 
   assign (resid  44 and name C   )   (resid  45 and name N   )
          (resid  45 and name CA  )   (resid  45 and name C   )   1.0   -104.26    30.00   2 
   assign (resid  45 and name N   )   (resid  45 and name CA  )
          (resid  45 and name C   )   (resid  46 and name N   )   1.0    128.96    30.00   2 
   assign (resid  45 and name C   )   (resid  46 and name N   )
          (resid  46 and name CA  )   (resid  46 and name C   )   1.0   -116.66    30.00   2 
   assign (resid  46 and name N   )   (resid  46 and name CA  )
          (resid  46 and name C   )   (resid  47 and name N   )   1.0    141.44    30.00   2 
   assign (resid  46 and name C   )   (resid  47 and name N   )
          (resid  47 and name CA  )   (resid  47 and name C   )   1.0    -98.45    30.00   2 
   assign (resid  47 and name N   )   (resid  47 and name CA  )
          (resid  47 and name C   )   (resid  48 and name N   )   1.0    137.83    30.00   2 
   assign (resid  47 and name C   )   (resid  48 and name N   )
          (resid  48 and name CA  )   (resid  48 and name C   )   1.0   -138.81    30.00   2 
   assign (resid  48 and name N   )   (resid  48 and name CA  )
          (resid  48 and name C   )   (resid  49 and name N   )   1.0    151.64    30.00   2 
   assign (resid  48 and name C   )   (resid  49 and name N   )
          (resid  49 and name CA  )   (resid  49 and name C   )   1.0   -103.59    30.00   2 
   assign (resid  49 and name N   )   (resid  49 and name CA  )
          (resid  49 and name C   )   (resid  50 and name N   )   1.0    135.11    30.00   2 
   assign (resid  49 and name C   )   (resid  50 and name N   )
          (resid  50 and name CA  )   (resid  50 and name C   )   1.0   -100.24    30.00   2 
   assign (resid  50 and name N   )   (resid  50 and name CA  )
          (resid  50 and name C   )   (resid  51 and name N   )   1.0    135.78    30.00   2 
   assign (resid  52 and name C   )   (resid  53 and name N   )
          (resid  53 and name CA  )   (resid  53 and name C   )   1.0    -94.45    30.00   2 
   assign (resid  53 and name N   )   (resid  53 and name CA  )
          (resid  53 and name C   )   (resid  54 and name N   )   1.0     -1.85    30.00   2 
   assign (resid  53 and name C   )   (resid  54 and name N   )
          (resid  54 and name CA  )   (resid  54 and name C   )   1.0     74.99    30.00   2 
   assign (resid  54 and name N   )   (resid  54 and name CA  )
          (resid  54 and name C   )   (resid  55 and name N   )   1.0     22.18    30.00   2 
   assign (resid  54 and name C   )   (resid  55 and name N   )
          (resid  55 and name CA  )   (resid  55 and name C   )   1.0   -109.76    30.00   2 
   assign (resid  55 and name N   )   (resid  55 and name CA  )
          (resid  55 and name C   )   (resid  56 and name N   )   1.0    149.64    30.00   2 
   assign (resid  56 and name C   )   (resid  57 and name N   )
          (resid  57 and name CA  )   (resid  57 and name C   )   1.0   -125.65    30.00   2 
   assign (resid  57 and name N   )   (resid  57 and name CA  )
          (resid  57 and name C   )   (resid  58 and name N   )   1.0    144.89    30.00   2 
   assign (resid  57 and name C   )   (resid  58 and name N   )
          (resid  58 and name CA  )   (resid  58 and name C   )   1.0   -118.19    30.00   2 
   assign (resid  58 and name N   )   (resid  58 and name CA  )
          (resid  58 and name C   )   (resid  59 and name N   )   1.0    136.28    30.00   2 
   assign (resid  58 and name C   )   (resid  59 and name N   )
          (resid  59 and name CA  )   (resid  59 and name C   )   1.0   -124.80    30.00   2 
   assign (resid  59 and name N   )   (resid  59 and name CA  )
          (resid  59 and name C   )   (resid  60 and name N   )   1.0    128.04    30.00   2 
   assign (resid  59 and name C   )   (resid  60 and name N   )
          (resid  60 and name CA  )   (resid  60 and name C   )   1.0   -119.38    30.00   2 
   assign (resid  60 and name N   )   (resid  60 and name CA  )
          (resid  60 and name C   )   (resid  61 and name N   )   1.0    135.77    30.00   2 
   assign (resid  60 and name C   )   (resid  61 and name N   )
          (resid  61 and name CA  )   (resid  61 and name C   )   1.0   -121.33    30.00   2 
   assign (resid  61 and name N   )   (resid  61 and name CA  )
          (resid  61 and name C   )   (resid  62 and name N   )   1.0    137.28    30.00   2 
   assign (resid  75 and name C   )   (resid  76 and name N   )
          (resid  76 and name CA  )   (resid  76 and name C   )   1.0   -138.25    30.00   2 
   assign (resid  76 and name N   )   (resid  76 and name CA  )
          (resid  76 and name C   )   (resid  77 and name N   )   1.0    171.06    30.00   2 
   assign (resid  76 and name C   )   (resid  77 and name N   )
          (resid  77 and name CA  )   (resid  77 and name C   )   1.0   -133.76    30.00   2 
   assign (resid  77 and name N   )   (resid  77 and name CA  )
          (resid  77 and name C   )   (resid  78 and name N   )   1.0    149.29    30.00   2 
   assign (resid  81 and name N   )   (resid  81 and name CA  )
          (resid  81 and name C   )   (resid  82 and name N   )   1.0    149.11    20.00   2 
   assign (resid  81 and name C   )   (resid  82 and name N   )
          (resid  82 and name CA  )   (resid  82 and name C   )   1.0   -122.35    30.00   2 
   assign (resid  82 and name N   )   (resid  82 and name CA  )
          (resid  82 and name C   )   (resid  83 and name N   )   1.0    130.65    30.00   2 
   assign (resid  82 and name C   )   (resid  83 and name N   )
          (resid  83 and name CA  )   (resid  83 and name C   )   1.0    -95.57    30.00   2 
   assign (resid  83 and name N   )   (resid  83 and name CA  )
          (resid  83 and name C   )   (resid  84 and name N   )   1.0    129.71    30.00   2 
   assign (resid  98 and name C   )   (resid  99 and name N   )
          (resid  99 and name CA  )   (resid  99 and name C   )   1.0   -109.89    30.00   2 
   assign (resid  99 and name N   )   (resid  99 and name CA  )
          (resid  99 and name C   )   (resid 100 and name N   )   1.0    130.35    30.00   2 
   assign (resid  99 and name C   )   (resid 100 and name N   )
          (resid 100 and name CA  )   (resid 100 and name C   )   1.0   -114.94    30.00   2 
   assign (resid 100 and name N   )   (resid 100 and name CA  )
          (resid 100 and name C   )   (resid 101 and name N   )   1.0    135.01    30.00   2 
   assign (resid 101 and name C   )   (resid 102 and name N   )
          (resid 102 and name CA  )   (resid 102 and name C   )   1.0   -130.21    30.00   2 
   assign (resid 102 and name N   )   (resid 102 and name CA  )
          (resid 102 and name C   )   (resid 103 and name N   )   1.0    150.99    30.00   2 
   assign (resid 105 and name C   )   (resid 106 and name N   )
          (resid 106 and name CA  )   (resid 106 and name C   )   1.0   -123.24    30.00   2 
   assign (resid 106 and name N   )   (resid 106 and name CA  )
          (resid 106 and name C   )   (resid 107 and name N   )   1.0    150.25    30.00   2 
!
! TALOS constraints for S22 and K42 beta-bulges
!
   assign (resid  21 and name C   )   (resid  22 and name N   )
          (resid  22 and name CA  )   (resid  22 and name C   )   1.0   -103.68    30.00   2 
   assign (resid  22 and name N   )   (resid  22 and name CA  )
          (resid  22 and name C   )   (resid  23 and name N   )   1.0    -32.35    30.00   2 
   assign (resid  22 and name C   )   (resid  23 and name N   )
          (resid  23 and name CA  )   (resid  23 and name C   )   1.0   -127.99    30.00   2 
   assign (resid  23 and name N   )   (resid  23 and name CA  )
          (resid  23 and name C   )   (resid  24 and name N   )   1.0    155.89    30.00   2 
   assign (resid  41 and name C   )   (resid  42 and name N   )
          (resid  42 and name CA  )   (resid  42 and name C   )   1.0   -102.65    30.00   2 
   assign (resid  42 and name N   )   (resid  42 and name CA  )
          (resid  42 and name C   )   (resid  43 and name N   )   1.0    -27.33    30.00   2 
!
! additional chi1/chi2 for favourable rotamers (selected residues in secondary structural elements only)
! applied at final stage of structure refinement
!
   assign (resid  24 and name N   )   (resid  24 and name CA  )
          (resid  24 and name CB  )   (resid  24 and name CG  )   1.0    180.00    20.00   2 
   assign (resid  24 and name CA  )   (resid  24 and name CB  )
          (resid  24 and name CG  )   (resid  24 and name CD1 )   1.0     60.00    20.00   2 
   assign (resid  25 and name N   )   (resid  25 and name CA  )
          (resid  25 and name CB  )   (resid  25 and name CG  )   1.0    180.00    20.00   2 
   assign (resid  25 and name CA  )   (resid  25 and name CB  )
          (resid  25 and name CG  )   (resid  25 and name CD  )   1.0     60.00    20.00   2 
   assign (resid  26 and name N   )   (resid  26 and name CA  )
          (resid  26 and name CB  )   (resid  26 and name CG  )   1.0    180.00    20.00   2 
   assign (resid  26 and name CA  )   (resid  26 and name CB  )
          (resid  26 and name CG  )   (resid  26 and name CD  )   1.0    180.00    20.00   2 
   assign (resid  27 and name N   )   (resid  27 and name CA  )
          (resid  27 and name CB  )   (resid  27 and name CG  )   1.0    -60.00    20.00   2 
   assign (resid  27 and name CA  )   (resid  27 and name CB  )
          (resid  27 and name CG  )   (resid  27 and name CD  )   1.0    180.00    20.00   2 
   assign (resid  47 and name N   )   (resid  47 and name CA  )
          (resid  47 and name CB  )   (resid  47 and name CG  )   1.0    -60.00    20.00   2 
   assign (resid  47 and name CA  )   (resid  47 and name CB  )
          (resid  47 and name CG  )   (resid  47 and name OD1 )   1.0    -30.00    20.00   2 
   assign (resid  82 and name N   )   (resid  82 and name CA  )
          (resid  82 and name CB  )   (resid  82 and name CG1 )   1.0     60.00    20.00   2 
   assign (resid  82 and name CA  )   (resid  82 and name CB  )
          (resid  82 and name CG1 )   (resid  82 and name CD1 )   1.0    180.00    20.00   2 
   assign (resid  99 and name N   )   (resid  99 and name CA  )
          (resid  99 and name CB  )   (resid  99 and name CG  )   1.0    -60.00    20.00   2 
   assign (resid  99 and name CA  )   (resid  99 and name CB  )
          (resid  99 and name CG  )   (resid  99 and name CD1 )   1.0     60.00    20.00   2 
   assign (resid 100 and name N   )   (resid 100 and name CA  )
          (resid 100 and name CB  )   (resid 100 and name CG1 )   1.0    -60.00    20.00   2 
   assign (resid 100 and name CA  )   (resid 100 and name CB  )
          (resid 100 and name CG1 )   (resid 100 and name CD1 )   1.0    180.00    20.00   2 
   assign (resid 101 and name N   )   (resid 101 and name CA  )
          (resid 101 and name CB  )   (resid 101 and name CG  )   1.0    -60.00    20.00   2 
   assign (resid 101 and name CA  )   (resid 101 and name CB  )
          (resid 101 and name CG  )   (resid 101 and name CD  )   1.0    180.00    20.00   2 
   assign (resid 104 and name N   )   (resid 104 and name CA  )
          (resid 104 and name CB  )   (resid 104 and name CG  )   1.0    180.00    20.00   2 
   assign (resid 104 and name CA  )   (resid 104 and name CB  )
          (resid 104 and name CG  )   (resid 104 and name OD1 )   1.0     30.00    20.00   2 
   assign (resid 103 and name N   )   (resid 103 and name CA  )
          (resid 103 and name CB  )   (resid 103 and name CG  )   1.0    180.00    20.00   2 
   assign (resid 103 and name CA  )   (resid 103 and name CB  )
          (resid 103 and name CG  )   (resid 103 and name OD1 )   1.0     30.00    20.00   2 
   assign (resid  57 and name N   )   (resid  57 and name CA  )
          (resid  57 and name CB  )   (resid  57 and name CG1 )   1.0     60.00    20.00   2 
   assign (resid  57 and name CA  )   (resid  57 and name CB  )
          (resid  57 and name CG1 )   (resid  57 and name CD1 )   1.0    180.00    20.00   2 
   assign (resid 105 and name N   )   (resid 105 and name CA  )
          (resid 105 and name CB  )   (resid 105 and name CG1 )   1.0    -60.00    20.00   2 
   assign (resid 105 and name CA  )   (resid 105 and name CB  )
          (resid 105 and name CG1 )   (resid 105 and name CD1 )   1.0    180.00    20.00   2 
!  add TALOS P81 phi constraint in CNS 
   assign (resid  80 and name C   )   (resid  81 and name N   )
          (resid  81 and name CA  )   (resid  81 and name C   )   1.0    -60.00    20.00   2
 end


Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Thursday, March 28, 2024 5:06:50 PM GMT (wattos1)