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
	439167	2k65	15858	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2k65


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      4.8
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.248
    _Stereo_assign_list.Total_e_high_states  22.775
    _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 G Q2  21 no  100.0 100.0 2.202 2.202 0.000 1 0 no 0.015 0 0 
       1 1 G Q5' 12 no  100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1 2 G Q2   7 no  100.0  99.9 2.264 2.266 0.001 3 0 no 0.038 0 0 
       1 3 C Q4   1 no  100.0  97.6 0.594 0.609 0.015 8 0 no 0.098 0 0 
       1 3 C Q5' 20 no  100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       1 4 A Q5' 19 no  100.0 100.0 0.000 0.000 0.000 1 0 no 0.008 0 0 
       1 4 A Q6   5 no  100.0  97.6 1.689 1.731 0.042 4 0 no 0.215 0 0 
       1 5 C Q4   3 no  100.0  99.8 3.263 3.268 0.005 5 0 no 0.071 0 0 
       1 5 C Q5' 11 no  100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1 6 U Q5' 10 no  100.0 100.0 0.004 0.004 0.000 2 0 no 0.077 0 0 
       1 7 G Q2  18 no  100.0 100.0 0.932 0.932 0.000 1 0 no 0.012 0 0 
       2 1 C Q4   6 no  100.0 100.0 1.185 1.185 0.000 3 0 no 0.027 0 0 
       2 1 C Q5'  4 yes 100.0  53.0 0.151 0.285 0.134 4 0 no 0.411 0 0 
       2 2 A Q5' 17 no  100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       2 2 A Q6   9 no  100.0  99.7 5.338 5.353 0.015 2 0 no 0.106 0 0 
       2 3 G Q2  16 no  100.0  98.5 0.251 0.255 0.004 1 0 no 0.072 0 0 
       2 3 G Q5' 15 no  100.0 100.0 0.000 0.000 0.000 1 0 no 0.010 0 0 
       2 4 U Q5' 14 no  100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       2 5 G Q2  13 no  100.0 100.0 1.719 1.719 0.000 1 0 no 0.001 0 0 
       2 5 G Q5'  8 no  100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       2 7 C Q4   2 no  100.0  98.9 2.934 2.965 0.031 5 0 no 0.177 0 0 
    stop_

save_

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