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Index
Macromolecular dictionary (mmCIF) version 2.0.09
_refine_ls_restr.type
Name:'_refine_ls_restr.type'
Definition:
The type of the parameter being restrained.
Explicit sets of data values are provided for the programs
PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with
RESTRAIN_). As computer programs change, these data values
are given as examples, not as an enumeration list. Computer
programs that convert a data block to a refinement table will
expect the exact form of the data values given here to be used.
Examples:
| p_angle_d
| bond angle expressed as a distance
|
| p_planar_d
| planar 1,4 distance
|
| p_xhbond_d
| X-H bond distance
|
| p_xhangle_d
| X-H bond angle expressed as a distance
|
| p_hydrog_d
| hydrogen distance
|
| p_special_d
| special distance
|
| p_singtor_nbd
| single-torsion non-bonded contact
|
| p_multtor_nbd
| multiple-torsion non-bonded contact
|
| p_xyhbond_nbd
| possible (X...Y) hydrogen bond
|
| p_xhyhbond_nbd
| possible (X-H...Y) hydrogen bond
|
| p_special_tor
| special torsion angle
|
| p_planar_tor
| planar torsion angle
|
| p_staggered_tor
| staggered torsion angle
|
| p_orthonormal_tor
| orthonormal torsion angle
|
| p_mcbond_it
| main-chain bond isotropic displacement parameter
|
| p_mcangle_it
| main-chain angle isotropic displacement parameter
|
| p_scbond_it
| side-chain bond isotropic displacement parameter
|
| p_scangle_it
| side-chain angle isotropic displacement parameter
|
| p_xhbond_it
| X-H bond isotropic displacement parameter
|
| p_xhangle_it
| X-H angle isotropic displacement parameter
|
| p_special_it
| special isotropic displacement parameter
|
| 'RESTRAIN_Distances < 2.12'
| The root-mean-square deviation
of the difference between the values calculated from the structures
used to compile the restraints dictionary parameters and the dictionary
values themselves in the distance range less than 2.12 Angstroms.
|
| 'RESTRAIN_Distances 2.12 < D < 2.625'
| The root-mean-square deviation
of the difference between the values calculated from the structures
used to compile the restraints dictionary parameters and the dictionary
values themselves in the distance range 2.12 - 2.625 Angstroms.
|
| 'RESTRAIN_Distances > 2.625'
| The root-mean-square deviation
of the difference between the values calculated from the structures
used to compile the restraints dictionary parameters and the dictionary
values themselves in the distance range greater than 2.625 Angstroms.
|
| 'RESTRAIN_Peptide Planes'
| The root-mean-square deviation
of the difference between the values calculated from the structures
used to compile the restraints dictionary parameters and the dictionary
values themselves for peptide planes.
|
| 'RESTRAIN_Ring and other planes'
| The root-mean-square deviation
of the difference between the values calculated from the structures
used to compile the restraints dictionary parameters and the dictionary
values themselves for rings and planes other than peptide planes.
|
| 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'
| .
|
| 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'
| .
|
| 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'
| .
|
| 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'
| .
|
| 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'
| .
|
| 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'
| .
|
Type: line
Mandatory item: yes
The following item(s) have an equivalent role in their respective categories:
_refine_ls_restr_type.type
Category: refine_ls_restr
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