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
	532490	2lby	17580	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2lby


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        23
    _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   0.171
    _Stereo_assign_list.Total_e_high_states  11.917
    _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 DT Q2'  3 no 100.0  99.9 0.413 0.413 0.000 8 0 no 0.039 0 0 
       1  2 DA Q2'  7 no 100.0 100.0 0.728 0.728 0.000 6 0 no 0.038 0 0 
       1  3 DG Q2'  4 no 100.0  99.1 0.712 0.718 0.007 7 0 no 0.120 0 0 
       1  4 DG Q2' 17 no 100.0 100.0 0.821 0.821 0.000 3 0 no 0.024 0 0 
       1  5 DG Q2' 21 no 100.0  99.9 0.507 0.507 0.000 2 0 no 0.058 0 0 
       1  6 DA Q2' 16 no 100.0 100.0 0.527 0.527 0.000 3 0 no 0.000 0 0 
       1  6 DA Q5' 20 no 100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1  7 DG Q2'  2 no 100.0  98.1 0.808 0.823 0.015 8 0 no 0.201 0 0 
       1  7 DG Q5' 13 no 100.0 100.0 0.370 0.370 0.000 4 0 no 0.000 0 0 
       1  8 DG Q2' 15 no 100.0  94.4 0.257 0.272 0.015 3 0 no 0.232 0 0 
       1  8 DG Q5'  6 no 100.0  91.2 0.259 0.284 0.025 6 0 no 0.186 0 0 
       1  9 DG Q2' 19 no 100.0  97.2 0.228 0.235 0.007 2 0 no 0.119 0 0 
       1 10 DT Q2' 12 no 100.0 100.0 0.335 0.335 0.000 4 0 no 0.000 0 0 
       1 12 DG Q2'  5 no 100.0  99.6 0.948 0.952 0.004 6 0 no 0.118 0 0 
       1 12 DG Q5' 23 no 100.0  99.9 0.917 0.918 0.001 1 0 no 0.055 0 0 
       1 13 DG Q2' 11 no 100.0  92.5 0.473 0.511 0.038 4 0 no 0.196 0 0 
       1 14 DG Q2' 10 no 100.0 100.0 0.435 0.435 0.000 4 0 no 0.012 0 0 
       1 15 DA Q2'  9 no 100.0  97.8 0.681 0.697 0.016 5 0 no 0.093 0 0 
       1 15 DA Q5' 22 no 100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       1 16 DG Q2'  8 no 100.0 100.0 0.609 0.609 0.000 5 0 no 0.000 0 0 
       1 16 DG Q5' 14 no  50.0  82.3 0.046 0.056 0.010 3 0 no 0.200 0 0 
       1 18 DG Q2'  1 no 100.0  99.8 1.648 1.652 0.004 8 0 no 0.159 0 0 
       1 19 DT Q5' 18 no  80.0  46.9 0.025 0.053 0.028 2 0 no 0.218 0 0 
    stop_

save_

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