CYANA Command: enoe restraint: Difference between revisions
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== Parameters == | == Parameters == | ||
; errStereoFlag =''integer'': (default: ''1'') | ; errStereoFlag =''integer'': (default: ''1'') | ||
; errStereo =''real'': (default: ''-1'') | ; errStereo =''real'': (default: ''-1'') | ||
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; chiN =''real'': (default: ''-1'') | ; chiN =''real'': (default: ''-1'') | ||
; chiNc =''real'': (default: ''-1'') | ; chiNc =''real'': (default: ''-1'') | ||
== Description == | == Description == | ||
This command converts the experimental distances to restraints for structure calculation by applying tolerances where required | This command converts the experimental distances to restraints for structure calculation by applying tolerances where required. Furthermore, the automatic, internal expansion of distance restraints that involve pseudoatoms into ambiguous distance restraints with the corresponding hydrogen atoms is performed, in line with '''expand=1''', see * [[CYANA Variable: expand|expand]]. | ||
This variable controls the automatic, internal expansion of distance restraints that involve pseudoatoms into ambiguous distance restraints with the corresponding hydrogen atoms. | |||
The parameter '''errStereoFlag''' is set to change the default treatment of non-stereo specifically assigned restraints. errStereoFlag=1 is the default, errStereoFlag=0 turns this feature off. | The parameter '''errStereoFlag''' is set to change the default treatment of non-stereo specifically assigned restraints. errStereoFlag=1 is the default, errStereoFlag=0 turns this feature off. | ||
The parameter '''errStereo''' is set to override the automatically calculated values based on the difference in spin diffusion (errStereo=-1 , default) for non-stereo specifically assigned restraints, it may be set a user specific percentage. | The parameter '''errStereo''' is set to override the automatically calculated values based on the difference in spin diffusion (errStereo=-1 , default) for non-stereo specifically assigned restraints, it may be set a user specific percentage. | ||
Latest revision as of 15:57, 11 September 2019
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Parameters
- errStereoFlag =integer
- (default: 1)
- errStereo =real
- (default: -1)
- errUni =real
- (default: 20)
- errMeth =real
- (default: 8.5)
- errMethyleneQ =real
- (default: 5)
- errAro =real
- (default: 11)
- chiN =real
- (default: -1)
- chiNc =real
- (default: -1)
Description
This command converts the experimental distances to restraints for structure calculation by applying tolerances where required. Furthermore, the automatic, internal expansion of distance restraints that involve pseudoatoms into ambiguous distance restraints with the corresponding hydrogen atoms is performed, in line with expand=1, see * expand.
This variable controls the automatic, internal expansion of distance restraints that involve pseudoatoms into ambiguous distance restraints with the corresponding hydrogen atoms.
The parameter errStereoFlag is set to change the default treatment of non-stereo specifically assigned restraints. errStereoFlag=1 is the default, errStereoFlag=0 turns this feature off. The parameter errStereo is set to override the automatically calculated values based on the difference in spin diffusion (errStereo=-1 , default) for non-stereo specifically assigned restraints, it may be set a user specific percentage. The parameter errUni is set to change the default tolerance for uni-directional eNOEs, default is errUni=20. The parameter errMeth is set to change the default tolerance for methyl eNOEs, default is errMeth=8.5. The parameter errMethyleneQ is set to change the default tolerance for methylene pseudo eNOEs, default is errMethyleneQ=5. The parameter errAro is set to change the default tolerance for aromatic eNOEs normalized to a non-aromatic spin, default is errAro=11. The parameter chiN is set to select a fresh hold for goodness of fit for output of restraints (experimental fit not corrected for spin diffusion). The parameter chiNc is set to select a fresh hold for goodness of fit for output of restraints (experimental fit corrected for spin diffusion).