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
	386306	1lkq	1344	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1lkq


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       2
    _Stereo_assign_list.Deassign_percentage  13.3
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   8.700
    _Stereo_assign_list.Total_e_high_states  15.264
    _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 12 SER QB 11 no   65.0  13.2 0.132  1.001 0.869  4 0 yes 0.924  0 29 
       1 13 LEU QD  6 no  100.0   0.0 0.000  0.000 0.000  6 0 no  0.000  0  0 
       1 14 TYR QB 10 no   90.0  16.6 0.005  0.033 0.027  4 0 no  0.260  0  0 
       1 16 LEU QD  5 no  100.0   0.0 0.000  0.000 0.000  6 0 no  0.000  0  0 
       1 20 CYS QB 14 no  100.0   0.0 0.000  0.002 0.002  2 0 no  0.081  0  0 
       1 21 ASN QD 15 yes  80.0  41.2 5.457 13.252 7.795  1 0 yes 5.549 18 19 
       2  2 VAL QG  7 no    5.0 100.0 0.001  0.001 0.000  5 0 no  0.000  0  0 
       2  6 LEU QD  4 no   70.0  34.5 0.004  0.011 0.007 10 0 no  0.321  0  0 
       2  9 SER QB 13 no  100.0   0.0 0.000  0.000 0.000  2 0 no  0.000  0  0 
       2 11 LEU QD  3 no   25.0 100.0 0.013  0.013 0.000 12 0 no  0.000  0  0 
       2 12 VAL QG  9 no    5.0 100.0 0.001  0.001 0.000  4 0 no  0.000  0  0 
       2 13 GLU QB 12 no  100.0   0.0 0.000  0.000 0.000  2 0 no  0.000  0  0 
       2 15 LEU QD  1 no   95.0 100.0 0.313  0.313 0.000 15 0 no  0.000  0  0 
       2 17 LEU QD  8 no   95.0 100.0 0.495  0.495 0.000  4 0 no  0.000  0  0 
       2 18 VAL QG  2 no   90.0 100.0 0.143  0.143 0.000 13 0 no  0.000  0  0 
    stop_

save_

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