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
	515029	2ldc	17658	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2ldc


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        12
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       11
    _Stereo_assign_list.Deassign_percentage  91.7
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   122.522
    _Stereo_assign_list.Total_e_high_states  257.257
    _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  4 ILE QG 10 no  30.0  8.4  1.921 22.751 20.830 15  0 yes 4.000 33 45 
       1  5 LEU QB  5 no  90.0 40.3  9.397 23.305 13.908 24  7 yes 3.635 27 31 
       1  5 LEU QD  2 no  90.0 49.7 28.099 56.576 28.477 33 11 yes 3.985 62 84 
       1  6 HIS QB  4 no 100.0 67.2 24.714 36.790 12.076 25  9 yes 1.836 14 22 
       1  8 LEU QB  3 no 100.0 70.5 13.444 19.065  5.621 26  8 yes 2.626  8 18 
       1  8 LEU QD  6 no  90.0 66.0  9.996 15.150  5.154 20  8 yes 1.729 16 42 
       1  9 LEU QB  7 no 100.0 70.9  5.187  7.317  2.130 19  5 yes 0.952  0 14 
       1  9 LEU QD  1 no  70.0 45.4 17.485 38.552 21.067 34 15 yes 3.492 53 92 
       1 10 GLN QB  9 no 100.0 98.6  5.313  5.387  0.074 17  6 no  0.508  0  1 
       1 10 GLN QE 12 no 100.0 36.0  2.538  7.057  4.519 14  7 yes 1.395 10 29 
       1 11 ASP QB  8 no 100.0 80.7 16.213 20.085  3.872 17  5 yes 1.378  8 19 
       1 12 SER QB 11 no  90.0  8.2  0.427  5.220  4.793 15  3 yes 3.659 17 26 
    stop_

save_

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