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
	612490	5mjx	34071	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_5mjx


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        15
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      6.7
    _Stereo_assign_list.Deassign_count       13
    _Stereo_assign_list.Deassign_percentage  86.7
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   79.002
    _Stereo_assign_list.Total_e_high_states  104.569
    _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 DG Q2' 11 no  100.0  0.0  0.000  5.396  5.396 4 0 yes 2.003 20 20 
       1  2 DG Q2'  2 no  100.0  6.4  0.888 13.779 12.891 8 0 yes 2.537 35 53 
       1  4 DT Q2' 10 no  100.0 16.6  0.497  2.986  2.489 4 0 yes 1.393 10 20 
       1  5 DG Q2'  9 no  100.0 39.6  0.264  0.667  0.403 4 0 no  0.555  0  4 
       1  6 DG Q2'  6 yes 100.0 41.5  5.280 12.735  7.455 5 0 yes 1.707 33 40 
       1  7 DT Q2' 13 no  100.0 35.4  0.839  2.369  1.531 3 0 yes 1.253 10 10 
       1  8 DG Q2'  4 no  100.0 62.3 10.716 17.191  6.474 6 0 yes 2.060 20 45 
       1  9 DT Q2' 15 no  100.0 54.1  1.215  2.245  1.030 2 0 yes 0.992  0 10 
       1  9 DT Q5'  5 no  100.0  8.2  1.494 18.152 16.657 5 0 yes 2.979 32 50 
       1 10 DG Q2' 12 no  100.0 83.0  1.454  1.751  0.297 3 0 yes 0.587  0 10 
       1 11 DG Q2'  1 no  100.0  9.7  1.198 12.344 11.146 8 0 yes 2.503 31 43 
       1 12 DT Q2' 14 no  100.0  0.0  0.000  0.147  0.147 2 0 no  0.706  0  2 
       1 13 DT Q2'  3 no  100.0  5.0  0.550 10.980 10.430 6 0 yes 2.640 30 40 
       1 14 DG Q2'  8 no  100.0 40.1  0.313  0.782  0.469 4 0 yes 0.719  0 10 
       1 15 DG Q2'  7 no  100.0 28.2  0.860  3.047  2.188 4 0 yes 1.298 10 20 
    stop_

save_

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