Distance restraint file

The upper and lower distance limit files are used to enter distance constraints into the program CYANA. For each distance constraint there is a line with the following data: residue number, residue name and atom name of the first and second atom, respectively, the distance limit in Å, and, optionally, the relative weight of the constraint. The default relative weight is 1. Relative weights should be positive. The weight of a constraint in the target function equals the relative weight times the weight ing factor for the corresponding type of constraints.

# Upper distance limit
 91 THR  HB     93 GLN  H       5.50
 81 ILE  HB     82 PRO  HA      5.19
 80 SER  HB3    82 PRO  HD2     3.86
 27 GLU  HB2    28 VAL  HA      5.50
 28 VAL  HA     32 LEU  QD1     5.50
 81 ILE  HA     84 LEU  HB3     3.74
 81 ILE  HA     81 ILE  QG2     3.46
 81 ILE  HA     81 ILE  HG12    3.77
 81 ILE  HA     81 ILE  HG13    3.77
 28 VAL  HA     31 LEU  HB2     4.12
 28 VAL  HA     39 LEU  QD1     4.59
 28 VAL  HA     31 LEU  QD1     3.38
 28 VAL  HA     39 LEU  QD2     4.93
 28 VAL  HA     31 LEU  HB3     5.30
 28 VAL  HA     28 VAL  QG1     3.53
 32 LEU  QD2    52 SER  HB3     4.57
  8 GLU  QG      9 VAL  HA      5.50
  9 VAL  HA     10 GLN  QG      5.50
 33 VAL  HA     33 VAL  QG1     3.39
 33 VAL  HA     33 VAL  QG2     3.39
 43 SER  QB     46 LYS  HG2     5.50
 43 SER  QB     46 LYS  HG3     5.50
  9 VAL  HA      9 VAL  QG1     3.99
 99 SER  QB    101 VAL  H       5.50
 62 PHE  QE     99 SER  QB      4.71
 42 GLU  HA     43 SER  QB      5.50
 42 GLU  HG3    43 SER  QB      5.26
 43 SER  QB     48 GLU  HB2     4.43
 43 SER  QB     48 GLU  HB3     4.43
 43 SER  QB     46 LYS  QD      4.91
              ...
 95 LEU  H     101 VAL  QQG     4.75
 95 LEU  HG    101 VAL  QQG     5.23
 97 LYS  HA     97 LYS  QD      3.44
 99 SER  HA    101 VAL  QQG     4.62
 99 SER  QB    101 VAL  QQG     3.60
 99 SER  HG    101 VAL  QQG     4.20
100 GLY  H     101 VAL  QQG     4.87
101 VAL  H     101 VAL  QQG     2.96
101 VAL  HA    101 VAL  QQG     3.06
101 VAL  QQG   102 VAL  HA      5.44
101 VAL  QQG   102 VAL  HB      5.44
101 VAL  QQG   103 LEU  H       5.44
101 VAL  QQG   103 LEU  QD1     5.44
102 VAL  HB    104 HIS  QB      5.34
105 ARG  H     105 ARG  QG      4.99
105 ARG  QG    106 ALA  H       3.62
105 ARG  QD    106 ALA  H       5.34
106 ALA  H     107 VAL  QQG     5.44
106 ALA  HA    107 VAL  QQG     4.05
107 VAL  H     107 VAL  QQG     3.03
107 VAL  HA    107 VAL  QQG     2.99
107 VAL  HA    108 PRO  QG      5.11
107 VAL  QQG   108 PRO  QG      5.28
107 VAL  QQG   108 PRO  QD      3.51
107 VAL  QQG   109 SER  QB      5.28
108 PRO  QB    109 SER  H       3.46
108 PRO  QB    110 GLY  H       3.89
109 SER  H     109 SER  QB      3.02
109 SER  QB    110 GLY  H       3.53
110 GLY  QA    111 PRO  QG      4.18
110 GLY  QA    111 PRO  QD      2.70

# Lower distance limit
 81 ILE  O      85 ILE  H       1.80 
 81 ILE  O      85 ILE  N       2.70 
 82 PRO  O      86 ASP  H       1.80 
 82 PRO  O      86 ASP  N       2.70 
 83 LEU  O      87 HIS  H       1.80 
 83 LEU  O      87 HIS  N       2.70 
 84 LEU  O      88 LEU  H       1.80 
 84 LEU  O      88 LEU  N       2.70 
 85 ILE  O      89 LEU  H       1.80 
 85 ILE  O      89 LEU  N       2.70 
 86 ASP  O      90 SER  H       1.80 
 86 ASP  O      90 SER  N       2.70 
 87 HIS  O      91 THR  H       1.80 
 87 HIS  O      91 THR  N       2.70