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
	628226	6by4	30386	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6by4


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      14.3
    _Stereo_assign_list.Deassign_count       13
    _Stereo_assign_list.Deassign_percentage  61.9
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   31.410
    _Stereo_assign_list.Total_e_high_states  109.889
    _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 Q5'  3 no   90.0  39.0  1.970  5.056 3.087 20  4 yes 1.437 20  80 
       1  2 G Q5' 12 yes  90.0  30.9  0.303  0.980 0.677  8  2 yes 1.802  3   8 
       1  3 C Q4   2 no  100.0  79.1 10.655 13.470 2.815 20  0 yes 1.145 30  61 
       1  4 A Q5' 21 no  100.0 100.0  0.000  0.000 0.000  2  0 no  0.057  0   0 
       1  4 A Q6  16 no  100.0  93.4  2.128  2.278 0.150  4  0 no  0.425  0   0 
       1  5 C Q4   5 no  100.0  93.6  8.191  8.749 0.558 14  0 no  0.493  0   0 
       1  5 C Q5' 10 no  100.0  64.4  4.516  7.016 2.500  9  0 yes 1.218 30  40 
       1  6 U Q5' 20 no  100.0 100.0  0.269  0.269 0.000  2  0 no  0.013  0   0 
       1  7 U Q5'  4 no  100.0  88.7 15.332 17.286 1.954 16  3 yes 0.983  0  60 
       1  8 C Q4   6 no  100.0  13.7  0.649  4.750 4.101 14  4 yes 1.406 20 100 
       1  8 C Q5'  1 no  100.0  24.1  1.937  8.025 6.088 36 10 yes 1.333 45 115 
       1  9 G Q5'  9 no   30.0   2.7  0.067  2.446 2.379 10  4 yes 1.010  3  45 
       1 10 G Q2  14 yes 100.0  86.4  1.614  1.868 0.254  7  0 no  0.687  0   5 
       1 10 G Q5' 17 no  100.0 100.0  2.724  2.725 0.000  3  0 no  0.073  0   0 
       1 11 U Q5' 13 yes 100.0  35.9  0.424  1.182 0.757  7  0 yes 0.694  0  20 
       1 12 G Q2  19 no  100.0 100.0  0.015  0.015 0.000  2  0 no  0.122  0   0 
       1 12 G Q5' 15 no  100.0  86.9 11.184 12.865 1.681  6  0 yes 1.146 20  40 
       1 13 C Q4   7 no  100.0  88.3  7.637  8.651 1.014 12  0 yes 1.073 10  20 
       1 13 C Q5' 11 no   80.0  47.0  2.274  4.837 2.563  8  0 yes 1.146 36  52 
       1 14 C Q4   8 no  100.0  89.0  6.313  7.096 0.783 10  0 yes 0.678  0  20 
       1 14 C Q5' 18 no  100.0  85.2  0.279  0.327 0.048  2  0 no  0.313  0   0 
    stop_

save_

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