Item _refine_ls_restr.type

Description

              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 will evolve, these data values
               are given as examples, and not as an enumeration list. Computer
               programs converting a data block to a refinement table will
               expect the exact form of the data values given here to be used.

Category

Item Examples

Example 1:

bond distance

p_bond_d

Example 2:

bond angle expressed as a distance

p_angle_d

Example 3:

planar 1,4 distance

p_planar_d

Example 4:

x-h bond distance

p_xhbond_d

Example 5:

x-h bond angle expressed as a distance

p_xhangle_d

Example 6:

hydrogen distance

p_hydrog_d

Example 7:

special distance

p_special_d

Example 8:

planes

p_planar

Example 9:

chiral centers

p_chiral

Example 10:

single-torsion non-bonded contact

p_singtor_nbd

Example 11:

multiple-torsion non-bonded contact

p_multtor_nbd

Example 12:

possible (x...y) hydrogen-bond

p_xyhbond_nbd

Example 13:

possible (x-h...y) hydrogen-bond

p_xhyhbond_nbd

Example 14:

special torsion angle

p_special_tor

Example 15:

planar torsion angle

p_planar_tor

Example 16:

staggered torsion angle

p_staggered_tor

Example 17:

orthonormal torsion angle

p_orthonormal_tor

Example 18:

main-chain bond isotropic thermal factor

p_mcbond_it

Example 19:

main-chain angle isotropic thermal factor

p_mcangle_it

Example 20:

side-chain bond isotropic thermal factor

p_scbond_it

Example 21:

side-chain angle isotropic thermal factor

p_scangle_it

Example 22:

x-h bond isotropic thermal factor

p_xhbond_it

Example 23:

x-h angle isotropic thermal factor

p_xhangle_it

Example 24:

special isotropic thermal factor

p_special_it

Example 25:

  For the program RESTRAIN, 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

Example 26:

  For the program RESTRAIN, 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 2.12 < D < 2.625

Example 27:

  For the program RESTRAIN, 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_Distances > 2.625

Example 28:

  For the program RESTRAIN, 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_Peptide Planes

Example 29:

  For the program RESTRAIN, 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_Ring and other planes

Example 30:

RESTRAIN_r.m.s. diffs for Uiso atoms at dist 1.2-1.4

Example 31:

RESTRAIN_r.m.s. diffs for Uiso atoms at dist 1.4-1.6

Example 32:

RESTRAIN_r.m.s. diffs for Uiso atoms at dist 1.8-2.0

Example 33:

RESTRAIN_r.m.s. diffs for Uiso atoms at dist 2.0-2.2

Example 34:

RESTRAIN_r.m.s. diffs for Uiso atoms at dist 2.2-2.4

Example 35:

RESTRAIN_r.m.s. diffs for Uiso atoms at dist >2.4

Mandatory Code

Data Type Code

Child Items

• _refine_ls_restr_type.type