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
	431781	2jr4	15319	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2jr4


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           9
    _Stereo_assign_list.Swap_percentage      45.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          11
    _Stereo_assign_list.Total_e_low_states   10.081
    _Stereo_assign_list.Total_e_high_states  266.485
    _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 C Q4  11 yes 100.0  90.1 16.322 18.123 1.801 13 5 no 0.025 0 0 
       1  1 C Q5' 19 no  100.0 100.0  1.806  1.806 0.000  7 0 no 0.014 0 0 
       1  2 C Q4   5 yes 100.0  86.0 17.488 20.330 2.842 17 6 no 0.068 0 0 
       1  2 C Q5'  8 no  100.0 100.0 16.807 16.807 0.000 15 2 no 0.024 0 0 
       1  3 U Q5'  7 no  100.0 100.0 16.454 16.455 0.001 15 2 no 0.031 0 0 
       1  4 C Q4   9 yes 100.0  81.3 16.493 20.299 3.806 15 7 no 0.122 0 0 
       1  4 C Q5'  6 no  100.0 100.0 15.429 15.430 0.001 15 2 no 0.033 0 0 
       1  5 C Q4  15 yes 100.0 100.0  8.939  8.940 0.001 10 5 no 0.037 0 0 
       1  5 C Q5' 18 no  100.0 100.0 14.196 14.196 0.000  8 2 no 0.001 0 0 
       1  8 U Q5' 20 no   45.5 100.0  0.373  0.373 0.000  1 0 no 0.014 0 0 
       1 13 G Q2  12 yes 100.0  92.9 20.575 22.139 1.564 12 4 no 0.048 0 0 
       1 13 G Q5' 16 no  100.0  99.8  1.655  1.657 0.003  9 0 no 0.088 0 0 
       1 14 G Q2  14 yes 100.0  99.9 10.741 10.748 0.006 11 4 no 0.080 0 0 
       1 14 G Q5'  4 no  100.0 100.0 15.949 15.949 0.000 17 2 no 0.018 0 0 
       1 15 A Q5'  3 no  100.0 100.0 15.253 15.256 0.003 17 2 no 0.048 0 0 
       1 15 A Q6  17 yes 100.0  99.8  9.763  9.782 0.019  9 3 no 0.122 0 0 
       1 16 G Q2  10 yes 100.0  99.8 16.017 16.047 0.031 13 4 no 0.082 0 0 
       1 16 G Q5'  2 no  100.0 100.0 15.308 15.308 0.000 17 2 no 0.010 0 0 
       1 17 G Q2  13 yes 100.0 100.0 11.495 11.496 0.002 11 4 no 0.037 0 0 
       1 17 G Q5'  1 no  100.0 100.0 15.342 15.342 0.000 17 2 no 0.013 0 0 
    stop_

save_

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