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
	653275	6l95	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6l95


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        14
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          15
    _Stereo_assign_list.Total_e_low_states   1.000
    _Stereo_assign_list.Total_e_high_states  33.214
    _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  8 VAL QG  4 no 100.0 97.7 4.943 5.060 0.117 8 0 no 0.379 0 0 
       1 11 PHE QD 12 no  80.0 95.4 0.289 0.303 0.014 2 1 no 0.434 0 0 
       1 11 PHE QE 14 no  46.7 99.5 0.109 0.109 0.000 1 0 no 0.055 0 0 
       1 12 VAL QG 10 no  93.3 97.1 1.706 1.758 0.051 3 1 no 0.434 0 0 
       1 15 VAL QG  3 no 100.0 99.9 2.784 2.788 0.004 8 0 no 0.132 0 0 
       1 16 LEU QD  7 no 100.0 98.3 2.551 2.596 0.045 7 1 no 0.259 0 0 
       1 20 LEU QD  6 no 100.0 95.7 5.348 5.587 0.239 7 1 no 0.431 0 0 
       2  8 VAL QG  2 no 100.0 96.5 4.690 4.860 0.170 8 0 no 0.431 0 0 
       2 11 PHE QD 11 no  73.3 99.9 0.719 0.719 0.001 2 1 no 0.066 0 0 
       2 11 PHE QE 13 no  46.7 95.7 0.016 0.017 0.001 1 0 no 0.102 0 0 
       2 12 VAL QG  9 no 100.0 99.4 1.601 1.610 0.009 3 1 no 0.333 0 0 
       2 15 VAL QG  1 no 100.0 97.7 2.904 2.973 0.069 8 0 no 0.836 0 1 
       2 16 LEU QD  5 no 100.0 97.8 3.521 3.601 0.080 7 1 no 0.638 0 1 
       2 20 LEU QD  8 no  80.0 83.9 1.035 1.234 0.199 5 1 no 0.913 0 2 
    stop_

save_

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