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
	605751	2n6t	25781	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2n6t


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.013
    _Stereo_assign_list.Total_e_high_states  37.153
    _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  21 no 100.0 100.0 1.704 1.704 0.000 1 0 no 0.040 0 0 
       1  2 G Q2  20 no 100.0 100.0 1.781 1.782 0.001 1 0 no 0.069 0 0 
       1  8 G Q2  19 no 100.0 100.0 1.781 1.781 0.000 1 0 no 0.023 0 0 
       1 10 A Q6   8 no 100.0 100.0 1.743 1.743 0.000 3 0 no 0.000 0 0 
       1 12 A Q6  18 no 100.0 100.0 2.001 2.001 0.000 1 0 no 0.019 0 0 
       1 16 A Q6  17 no 100.0 100.0 2.286 2.287 0.001 1 0 no 0.063 0 0 
       1 17 G Q2  13 no 100.0  99.8 1.052 1.054 0.002 2 0 no 0.110 0 0 
       1 19 C Q4   4 no 100.0  99.9 3.467 3.470 0.003 5 0 no 0.102 0 0 
       1 21 U Q5' 12 no 100.0 100.0 0.381 0.381 0.000 2 0 no 0.000 0 0 
       1 22 C Q5' 10 no 100.0   0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 
       1 23 G Q2  14 no 100.0 100.0 1.033 1.033 0.000 2 1 no 0.000 0 0 
       1 23 G Q5'  9 no 100.0 100.0 0.892 0.892 0.000 3 1 no 0.000 0 0 
       1 24 G Q2  11 no 100.0 100.0 1.871 1.871 0.000 2 0 no 0.039 0 0 
       1 25 A Q6   3 no 100.0  99.9 1.730 1.732 0.001 5 0 no 0.093 0 0 
       1 26 C Q4   2 no 100.0  99.9 2.920 2.923 0.003 5 0 no 0.144 0 0 
       1 33 A Q6   6 no 100.0 100.0 2.470 2.470 0.001 4 0 no 0.044 0 0 
       1 35 A Q6   5 no 100.0 100.0 1.483 1.483 0.000 4 0 no 0.051 0 0 
       1 36 C Q4   1 no 100.0 100.0 1.956 1.956 0.000 5 0 no 0.053 0 0 
       1 39 A Q6  16 no 100.0 100.0 1.516 1.516 0.000 1 0 no 0.042 0 0 
       1 41 C Q4   7 no 100.0 100.0 3.166 3.166 0.000 3 0 no 0.023 0 0 
       1 42 C Q4  15 no 100.0 100.0 1.908 1.908 0.000 1 0 no 0.000 0 0 
    stop_

save_

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