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
	512947	2rrc	11176	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2rrc


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        14
    _Stereo_assign_list.Swap_count           6
    _Stereo_assign_list.Swap_percentage      42.9
    _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   0.542
    _Stereo_assign_list.Total_e_high_states  38.888
    _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 14 no  100.0 98.4 3.134 3.184 0.050 1 0 no 0.241 0 0 
       1  2 G Q2 13 no  100.0 99.2 2.734 2.757 0.022 1 0 no 0.207 0 0 
       1  3 A Q6 12 no  100.0 99.2 2.440 2.461 0.021 1 0 no 0.196 0 0 
       1  4 C Q4 11 yes 100.0 99.0 2.979 3.010 0.031 1 0 no 0.210 0 0 
       1  5 C Q4 10 yes 100.0 98.6 2.864 2.906 0.042 1 0 no 0.226 0 0 
       1  6 C Q4  9 yes 100.0 97.5 2.936 3.010 0.075 1 0 no 0.302 0 0 
       1  8 C Q4  8 yes 100.0 98.5 3.130 3.176 0.046 1 0 no 0.231 0 0 
       1 11 C Q4  1 no   90.9 98.3 0.086 0.087 0.001 2 1 no 0.421 0 0 
       1 13 G Q2  7 no  100.0 98.8 3.162 3.199 0.037 1 0 no 0.215 0 0 
       1 15 G Q2  6 no  100.0 99.9 2.257 2.259 0.002 1 0 no 0.087 0 0 
       1 17 G Q2  5 no  100.0 98.2 2.993 3.047 0.054 1 0 no 0.246 0 0 
       1 18 G Q2  4 no  100.0 98.6 3.411 3.461 0.050 1 0 no 0.228 0 0 
       1 20 C Q4  3 yes 100.0 98.2 3.322 3.384 0.063 1 0 no 0.270 0 0 
       1 21 C Q4  2 yes 100.0 98.4 2.898 2.946 0.048 1 0 no 0.240 0 0 
    stop_

save_

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