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
	372178	1d6d	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1d6d


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        13
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      23.1
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  38.5
    _Stereo_assign_list.Model_count          8
    _Stereo_assign_list.Total_e_low_states   1964.906
    _Stereo_assign_list.Total_e_high_states  1976.297
    _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

       2  1 DA Q2' 12 no  100.0  99.8 0.001   0.001   0.000  3 0 no   0.084  0  0 
       2  2 DA Q2'  8 yes 100.0   0.6 0.975 162.190 161.215  7 0 yes 10.503 16 16 
       2  2 DA Q6  13 yes 100.0   0.5 1.471 292.895 291.424  2 0 yes 13.358 16 16 
       2  3 DG Q2'  6 no  100.0 100.0 1.130   1.130   0.000 10 0 no   0.020  0  0 
       2  4 DG Q2'  5 no  100.0 100.0 1.330   1.330   0.000 10 0 no   0.000  0  0 
       2  5 DT Q2'  4 no  100.0  99.4 1.684   1.694   0.011 10 0 no   0.194  0  0 
       2  6 DT Q2'  3 no   75.0  96.1 0.415   0.432   0.017 10 0 no   0.270  0  0 
       2  7 DT Q2'  7 yes 100.0   0.1 0.465 848.808 848.343  8 0 yes 21.494 18 24 
       2  8 DT Q2' 11 no  100.0 100.0 0.780   0.780   0.000  5 0 no   0.000  0  0 
       2  9 DA Q2'  1 no  100.0 100.0 2.945   2.946   0.001 11 0 no   0.076  0  0 
       2 10 DA Q2'  2 no   62.5   0.0 0.006 401.751 401.745 10 0 yes 14.834 16 16 
       2 11 DG Q2' 10 no   87.5  63.1 0.037   0.058   0.022  5 0 no   0.277  0  0 
       2 12 DG Q2'  9 no   87.5   0.1 0.150 262.280 262.130  5 0 yes 12.507 16 16 
    stop_

save_

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