NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	647214	6kn3	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6kn3


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        11
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      36.4
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  45.5
    _Stereo_assign_list.Model_count          23
    _Stereo_assign_list.Total_e_low_states   67.204
    _Stereo_assign_list.Total_e_high_states  96.469
    _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  2 PHE QB  3 yes 100.0  55.6 7.173 12.908  5.735  6 0 yes 2.676 23 23 
       1  3 ARG QB  4 no  100.0   0.0 0.000  0.000  0.000  6 2 no  0.000  0  0 
       1  3 ARG QD  2 no    8.7  56.5 0.017  0.030  0.013  8 3 no  0.249  0  0 
       1  3 ARG QG  1 no   56.5  11.4 3.872 34.037 30.164 10 3 yes 4.938 46 46 
       1  4 SER QB  8 no   52.2  22.1 2.449 11.077  8.629  2 0 yes 3.714 23 23 
       1  5 PRO QB 10 no  100.0  98.5 2.988  3.032  0.044  2 1 no  0.423  0  0 
       1  5 PRO QG  9 no  100.0  99.4 1.441  1.449  0.008  2 1 no  0.411  0  0 
       1  6 CYS QB  7 yes 100.0  34.7 5.175 14.896  9.722  2 0 yes 3.223 23 23 
       1  7 PRO QD 11 no   56.5 100.0 0.023  0.023  0.000  1 0 no  0.000  0  0 
       1  7 PRO QG  5 yes 100.0  26.9 4.734 17.571 12.837  3 0 yes 3.282 46 46 
       1 10 CYS QB  6 yes 100.0  96.4 1.393  1.445  0.052  3 2 no  0.423  0  0 
    stop_

save_

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