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
	550423	2lia	17885	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2lia


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      10.0
    _Stereo_assign_list.Deassign_count       20
    _Stereo_assign_list.Deassign_percentage  100.0
    _Stereo_assign_list.Model_count          1
    _Stereo_assign_list.Total_e_low_states   284.553
    _Stereo_assign_list.Total_e_high_states  466.854
    _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 DG Q2' 18 no  100.0 64.4  4.340  6.739  2.399  7 0 yes 0.872 0 4 
       1  2 DA Q2' 17 no  100.0 58.5  4.616  7.888  3.272  7 0 yes 1.320 1 4 
       1  3 DG Q2' 14 no  100.0 29.2  1.407  4.821  3.414  8 0 yes 1.569 1 3 
       1  4 DA Q2' 20 no  100.0 45.9  2.259  4.919  2.660  6 0 yes 0.988 0 3 
       1  6 DC Q2' 13 no  100.0 49.8  4.897  9.840  4.942  8 0 yes 1.244 2 5 
       1  7 DG Q2'  8 no  100.0 29.6  2.411  8.135  5.725 10 0 yes 1.629 1 7 
       1  8 DC Q2'  4 no  100.0 24.0  3.271 13.604 10.333 11 0 yes 2.414 3 6 
       1  9 DT Q2'  7 yes 100.0 53.0 29.507 55.629 26.122 10 0 yes 3.141 5 6 
       1 10 DC Q2'  3 no  100.0 18.8 16.243 86.403 70.160 11 0 yes 5.109 6 9 
       1 11 DT Q2' 10 no  100.0 63.9 22.697 35.521 12.823  9 0 yes 2.075 4 6 
       2  1 DG Q2' 16 no  100.0 64.7  4.468  6.908  2.440  7 0 yes 0.908 0 3 
       2  2 DA Q2' 15 no  100.0 28.5  1.792  6.298  4.506  7 0 yes 1.682 1 4 
       2  3 DG Q2' 12 no  100.0 35.1  1.870  5.325  3.455  8 0 yes 1.395 1 3 
       2  4 DA Q2' 19 no  100.0 45.6  2.306  5.056  2.750  6 0 yes 1.052 1 3 
       2  6 DC Q2' 11 no  100.0 49.1  4.785  9.750  4.965  8 0 yes 1.254 2 5 
       2  7 DG Q2'  6 no  100.0 26.1  2.109  8.086  5.977 10 0 yes 1.712 1 7 
       2  8 DC Q2'  2 no  100.0 23.6  3.340 14.151 10.811 11 0 yes 2.445 3 6 
       2  9 DT Q2'  5 yes 100.0 54.2 31.319 57.771 26.452 10 0 yes 3.219 5 6 
       2 10 DC Q2'  1 no  100.0 19.2 16.122 84.164 68.042 11 0 yes 4.981 6 9 
       2 11 DT Q2'  9 no  100.0 62.9 22.542 35.847 13.305  9 0 yes 2.107 4 6 
    stop_

save_

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