Auto-relaxation and I(0) values: Difference between revisions

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The upper and lower distance limit files are used to enter distance constraints
The rho files are used to enter auto-relaxation and I(0) values
into the program CYANA. For each distance constraint there is a
into the program CYANA. For each spin there is a
line with the following data: residue number, residue name and atom
line with the following data: residue number, residue name and atom
name of the first and second atom, respectively, the distance limit in Å,
name, the rho and I(0) value, the flag  -1.0000 is used for keeping the fitted value.
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.


  # Specifying both auto-relaxation (rho) and I(0)
  # Specifying both auto-relaxation (rho) and I(0)

Revision as of 13:33, 17 January 2019

The rho files are used to enter auto-relaxation and I(0) values into the program CYANA. For each spin there is a line with the following data: residue number, residue name and atom name, the rho and I(0) value, the flag -1.0000 is used for keeping the fitted value. 


# Specifying both auto-relaxation (rho) and I(0)
# Assignment, auto-relaxation, I(0)
5    SER  HA       3.7067              752840293.0085
6    LYS  HD2      3.5576             1260683444.4590
6    LYS  QE       2.6034             2487355750.6458
7    LEU  H        5.0151              438936421.8380
7    LEU  HA       6.2201              224628629.6022
7    LEU  HB2      8.2344              164972110.8104

# Specifying rho only
# Assignment, auto-relaxation, I(0))
5    SER  HA       3.7067              -1.0000
6    LYS  HD2      3.5576              -1.0000
6    LYS  QE       2.6034              -1.0000
7    LEU  H        5.0151              -1.0000
7    LEU  HA       6.2201              -1.0000
7    LEU  HB2      8.2344              -1.0000

# Specifying I(0) only
# Assignment, auto-relaxation, I(0)
5    SER  HA       -1.0000              752840293.0085
6    LYS  HD2      -1.0000             1260683444.4590
6    LYS  QE       -1.0000             2487355750.6458
7    LEU  H        -1.0000              438936421.8380
7    LEU  HA       -1.0000              224628629.6022
7    LEU  HB2      -1.0000              164972110.8104
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