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
	586319	2mlj	19823	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2mlj


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           5
    _Stereo_assign_list.Swap_percentage      29.4
    _Stereo_assign_list.Deassign_count       9
    _Stereo_assign_list.Deassign_percentage  52.9
    _Stereo_assign_list.Model_count          15
    _Stereo_assign_list.Total_e_low_states   88.161
    _Stereo_assign_list.Total_e_high_states  143.453
    _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 SER QB  4 yes 100.0  63.2  3.695  5.842  2.147 6 0 yes 1.189 15 33 
       1  2 ILE QG 11 yes 100.0  63.9  1.535  2.404  0.869 4 0 yes 0.955  0 15 
       1  3 GLY QA  8 yes 100.0  82.5  2.416  2.927  0.511 5 1 no  0.493  0  0 
       1  6 GLY QA 10 yes 100.0  22.1  0.375  1.696  1.321 4 0 yes 0.982  0 30 
       1  8 ARG QB  6 no  100.0  83.9  4.022  4.796  0.774 6 1 yes 0.876  0 15 
       1  8 ARG QD 17 no   80.0  75.8  0.051  0.068  0.016 1 0 no  0.224  0  0 
       1  8 ARG QG 13 no  100.0  24.5  0.240  0.980  0.740 3 1 yes 1.123  3 17 
       1  9 GLU QB  3 no  100.0  49.8  2.477  4.977  2.500 6 0 yes 1.220 15 45 
       1 10 SER QB  7 yes 100.0  18.1 15.795 87.491 71.696 5 0 yes 6.938 50 60 
       1 11 MET QG 16 no    6.7 100.0  0.000  0.000  0.000 1 0 no  0.000  0  0 
       1 12 SER QB 14 no   86.7   0.5  0.001  0.128  0.128 2 0 no  0.782  0  4 
       1 13 SER QB  9 no   73.3  11.3  0.491  4.329  3.838 4 0 yes 2.250 15 22 
       1 16 TYR QB  1 no  100.0  77.8  9.540 12.257  2.716 9 1 no  0.452  0  0 
       1 17 TRP QB  5 no  100.0  94.6  7.018  7.420  0.402 6 1 yes 0.599  0 15 
       1 18 PRO QB 12 no  100.0  92.6  2.121  2.290  0.169 3 1 no  0.389  0  0 
       1 18 PRO QD  2 no  100.0  93.9  5.059  5.386  0.327 9 4 no  0.541  0  1 
       1 18 PRO QG 15 no  100.0  98.7  0.457  0.463  0.006 2 2 no  0.066  0  0 
    stop_

save_

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