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
	397447	1sy8	6186	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1sy8


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        12
    _Stereo_assign_list.Swap_count           6
    _Stereo_assign_list.Swap_percentage      50.0
    _Stereo_assign_list.Deassign_count       4
    _Stereo_assign_list.Deassign_percentage  33.3
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   3.320
    _Stereo_assign_list.Total_e_high_states  44.765
    _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'  4 yes 100.0 88.2 3.143 3.563 0.420  9 0 yes 0.691 0  8 
       1 1 DT Q5' 10 no  100.0 95.5 3.697 3.873 0.176  4 0 no  0.478 0  0 
       1 2 DG Q2'  6 yes 100.0 99.7 5.228 5.244 0.016  7 0 no  0.102 0  0 
       1 2 DG Q5'  9 no  100.0 92.6 1.998 2.158 0.160  4 0 no  0.402 0  0 
       1 3 DA Q2'  3 yes 100.0 93.0 2.934 3.154 0.221  9 0 no  0.446 0  0 
       1 3 DA Q5'  7 no  100.0 83.3 3.179 3.815 0.636  6 0 yes 0.593 0 10 
       1 4 DT Q2'  1 yes 100.0 87.7 4.625 5.274 0.649 12 0 yes 0.562 0 14 
       1 4 DT Q5' 12 no  100.0 97.5 1.813 1.860 0.047  2 0 no  0.221 0  0 
       1 5 DC Q2'  2 yes 100.0 84.2 4.849 5.757 0.908  9 0 yes 0.983 0 10 
       1 5 DC Q5' 11 no  100.0 99.5 3.732 3.750 0.018  3 0 no  0.157 0  0 
       1 6 DA Q2'  5 yes 100.0 99.0 2.142 2.164 0.022  7 0 no  0.109 0  0 
       1 6 DA Q5'  8 no  100.0 98.8 4.106 4.154 0.048  4 0 no  0.216 0  0 
    stop_

save_

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