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
	282873	2kou	16534	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2kou


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        15
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      13.3
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  20.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   6.573
    _Stereo_assign_list.Total_e_high_states  23.673
    _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  17 LEU QD 13 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000  0  0 
       1  34 VAL QG  6 yes  90.0  91.8 1.771 1.930 0.159  8 0 no  0.889  0  2 
       1  38 GLY QA 12 no  100.0   0.0 0.000 0.018 0.018  4 0 no  0.147  0  0 
       1  39 GLY QA  4 yes 100.0  99.6 1.366 1.372 0.006 12 0 no  0.123  0  0 
       1  59 LEU QD 11 no   50.0  44.2 1.149 2.598 1.449  4 0 yes 1.680 10 10 
       1  60 LEU QD  2 no   90.0  94.1 0.375 0.399 0.024 16 0 no  0.250  0  0 
       1  72 LEU QD  8 no  100.0 100.0 8.914 8.915 0.000  6 0 no  0.038  0  0 
       1  75 VAL QG  1 no   30.0  25.8 0.056 0.216 0.160 19 0 no  0.648  0  4 
       1  78 LEU QD  9 no   40.0  11.4 0.413 3.629 3.216  5 0 yes 2.227 12 18 
       1  81 LEU QD  3 no  100.0   0.0 0.000 0.000 0.000 14 0 no  0.038  0  0 
       1  82 GLY QA  5 no  100.0   0.0 0.000 0.001 0.001  8 0 no  0.065  0  0 
       1  83 VAL QG  7 no   70.0  99.5 0.215 0.216 0.001  6 0 no  0.075  0  0 
       1  88 LEU QD 15 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1  89 LEU QD 14 no   70.0  64.9 2.841 4.380 1.539  2 0 yes 2.115  6  6 
       1 100 LEU QD 10 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000  0  0 
    stop_

save_

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