NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	634837	6c0a	25902	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6c0a


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        14
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      14.3
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  21.4
    _Stereo_assign_list.Model_count          4
    _Stereo_assign_list.Total_e_low_states   20.305
    _Stereo_assign_list.Total_e_high_states  53.944
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1  7 GLN QB 14 no  100.0  99.9 2.562  2.565  0.004 1 0 no  0.093 0 0 
       1  9 MET QB 13 no  100.0  99.9 2.181  2.184  0.003 1 0 no  0.083 0 0 
       1 12 PHE QB 12 no  100.0  99.2 1.060  1.069  0.009 1 0 no  0.134 0 0 
       1 13 LYS QB 11 no  100.0  98.9 0.785  0.794  0.009 1 0 no  0.147 0 0 
       1 15 LEU QB 10 no  100.0  99.7 0.624  0.625  0.002 1 0 no  0.082 0 0 
       1 15 LEU QD  3 no   50.0 100.0 0.023  0.023  0.000 2 0 no  0.000 0 0 
       1 29 ARG QB  9 no  100.0  99.4 1.883  1.894  0.011 1 0 no  0.150 0 0 
       1 30 GLU QB  8 no  100.0  99.9 2.680  2.681  0.001 1 0 no  0.067 0 0 
       1 39 CYS QB  7 no  100.0  99.9 2.710  2.712  0.001 1 0 no  0.056 0 0 
       1 42 ARG QB  6 no  100.0  99.9 2.328  2.331  0.003 1 0 no  0.083 0 0 
       1 46 TYR QB  5 yes 100.0  53.8 7.318 13.595  6.277 1 0 yes 2.787 4 4 
       1 48 GLY QA  4 yes 100.0  48.1 9.296 19.343 10.047 1 0 yes 3.547 4 4 
       1 52 VAL QG  2 no   75.0   2.9 0.119  4.055  3.936 3 0 yes 2.071 4 4 
       1 65 LEU QD  1 no   50.0  96.2 0.070  0.073  0.003 8 0 no  0.081 0 0 
    stop_

save_

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