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
	472397	2kye	17088	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2kye


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      15.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.007
    _Stereo_assign_list.Total_e_high_states  16.732
    _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  20 no  100.0 100.0 1.655 1.655 0.000  1 0 no 0.000 0 0 
       1  1 G Q5'  7 no  100.0   0.0 0.000 0.000 0.000  4 1 no 0.000 0 0 
       1  2 A Q5'  8 yes 100.0  99.9 0.407 0.408 0.000  4 2 no 0.042 0 0 
       1  2 A Q6  19 no  100.0 100.0 1.218 1.218 0.000  1 0 no 0.022 0 0 
       1  3 G Q2  18 no  100.0 100.0 1.605 1.605 0.000  1 0 no 0.005 0 0 
       1  3 G Q5' 17 no  100.0 100.0 0.001 0.001 0.000  1 0 no 0.098 0 0 
       1  4 A Q5' 16 no  100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1  4 A Q6  15 no  100.0 100.0 2.536 2.536 0.000  1 0 no 0.029 0 0 
       1  5 G Q2  14 no  100.0 100.0 1.681 1.681 0.000  1 0 no 0.019 0 0 
       1  5 G Q5'  9 yes 100.0  98.7 0.454 0.460 0.006  3 0 no 0.135 0 0 
       1  8 G Q5'  2 yes 100.0 100.0 1.027 1.027 0.000  9 2 no 0.025 0 0 
       1  9 G Q2  10 no  100.0 100.0 0.409 0.409 0.000  3 3 no 0.025 0 0 
       1  9 G Q5'  1 no  100.0 100.0 0.022 0.022 0.000 12 2 no 0.445 0 0 
       1 10 G Q5'  6 no  100.0   0.0 0.000 0.000 0.000  5 2 no 0.000 0 0 
       1 11 C Q4   3 no  100.0 100.0 2.239 2.239 0.000  7 0 no 0.025 0 0 
       1 11 C Q5' 13 no  100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 13 C Q4   5 no  100.0 100.0 1.419 1.419 0.000  5 0 no 0.017 0 0 
       1 13 C Q5' 12 no  100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 15 C Q4   4 no  100.0 100.0 2.053 2.053 0.000  5 0 no 0.000 0 0 
       1 15 C Q5' 11 no  100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
    stop_

save_

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