NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	481570	1etf	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1etf


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        11
    _Stereo_assign_list.Swap_count           5
    _Stereo_assign_list.Swap_percentage      45.5
    _Stereo_assign_list.Deassign_count       7
    _Stereo_assign_list.Deassign_percentage  63.6
    _Stereo_assign_list.Model_count          1
    _Stereo_assign_list.Total_e_low_states   2026.675
    _Stereo_assign_list.Total_e_high_states  2151.500
    _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  1 G Q2 11 yes 100.0   8.6 31.919 369.687 337.768 1 0 yes 18.378 1 1 
       1  4 C Q4  1 yes 100.0   6.5 25.805 395.544 369.739 4 0 yes 14.602 2 2 
       1  6 G Q2 10 yes 100.0   4.0  8.924 221.204 212.280 1 0 yes 14.570 1 1 
       1 11 C Q4  9 no  100.0   0.0  0.000   0.000   0.000 1 0 no   0.000 0 0 
       1 14 C Q4  8 no  100.0   0.0  0.000   0.000   0.000 1 0 no   0.000 0 0 
       1 15 G Q2  7 yes 100.0  99.9  1.493   1.495   0.002 1 0 no   0.047 0 0 
       1 18 A Q6  6 yes 100.0 100.0  2.196   2.196   0.000 1 0 no   0.002 0 0 
       1 28 A Q6  5 no  100.0   0.3  1.035 312.466 311.431 1 0 yes 17.647 1 1 
       1 29 C Q4  3 no  100.0   6.5 19.581 299.807 280.226 2 0 yes 12.380 2 2 
       1 31 G Q2  4 no  100.0   9.9 18.613 187.483 168.870 1 0 yes 12.995 1 1 
       1 34 C Q4  2 no  100.0   4.2 15.258 361.617 346.358 2 0 yes 13.193 2 2 
    stop_

save_

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