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
	625818	5n5c	34100	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_5n5c


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      9.5
    _Stereo_assign_list.Deassign_count       4
    _Stereo_assign_list.Deassign_percentage  19.0
    _Stereo_assign_list.Model_count          40
    _Stereo_assign_list.Total_e_low_states   1.889
    _Stereo_assign_list.Total_e_high_states  8.587
    _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 A Q5'  4 no   50.0  79.3 0.101 0.128 0.026 11 2 no  0.592  0  1 
       1  2 U Q5' 15 no   70.0  35.3 0.375 1.062 0.686  5 1 yes 1.718 10 19 
       1  3 U Q5' 21 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1  4 C Q4  11 no  100.0 100.0 0.652 0.652 0.000  7 0 no  0.000  0  0 
       1  4 C Q5' 18 no  100.0 100.0 0.267 0.267 0.000  3 0 no  0.000  0  0 
       1  5 C Q4   3 no  100.0 100.0 1.337 1.338 0.001 11 0 no  0.082  0  0 
       1  5 C Q5' 17 no  100.0  99.8 1.020 1.023 0.002  3 0 no  0.251  0  0 
       1  6 U Q5' 20 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1  8 A Q5' 10 no   92.5 100.0 0.401 0.401 0.000  7 0 no  0.000  0  0 
       1  9 A Q5'  1 no   67.5  62.6 0.016 0.025 0.009 12 3 no  0.355  0  0 
       1 10 A Q5'  5 no   72.5 100.0 0.049 0.049 0.000 10 2 no  0.000  0  0 
       1 11 U Q5'  6 no   10.0  94.6 0.005 0.006 0.000  9 0 no  0.083  0  0 
       1 12 U Q5'  2 no   72.5  73.8 0.417 0.564 0.148 11 0 yes 1.437  1  7 
       1 13 A Q5'  7 no   92.5   0.7 0.000 0.002 0.002  9 2 no  0.198  0  0 
       1 13 A Q6  19 yes 100.0  84.1 1.536 1.826 0.290  2 0 yes 0.550  0 40 
       1 14 A Q5' 14 yes 100.0 100.0 0.452 0.452 0.000  6 0 no  0.007  0  0 
       1 14 A Q6  13 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.000  0  0 
       1 15 G Q2   8 no  100.0 100.0 0.024 0.024 0.000  8 0 no  0.000  0  0 
       1 16 G Q2  16 no  100.0   0.0 0.000 0.000 0.000  3 0 no  0.000  0  0 
       1 17 A Q5' 12 no   10.0 100.0 0.000 0.000 0.000  6 0 no  0.000  0  0 
       1 19 U Q5'  9 no   42.5   5.7 0.044 0.767 0.724  8 1 yes 1.136  5 36 
    stop_

save_

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