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
	570577	2m9v	19311	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2m9v


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  5.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.658
    _Stereo_assign_list.Total_e_high_states  4.922
    _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   7 LEU QD 16 no   5.0  12.0 0.003 0.024 0.021  4  4 no  0.413 0  0 
       1  14 LEU QD 15 no 100.0   0.0 0.000 0.000 0.000  4  4 no  0.000 0  0 
       1  30 VAL QG  2 no  90.0  50.6 0.003 0.007 0.003  9  8 no  0.284 0  0 
       1  34 LEU QD  9 no 100.0   0.0 0.000 0.000 0.000  5  1 no  0.000 0  0 
       1  39 LEU QD 20 no   5.0 100.0 0.001 0.001 0.000  1  1 no  0.000 0  0 
       1  64 VAL QG 14 no   5.0 100.0 0.002 0.002 0.000  4  4 no  0.000 0  0 
       1  69 VAL QG  7 no   5.0 100.0 0.013 0.013 0.000  6  6 no  0.000 0  0 
       1  81 LEU QD 10 no  80.0  48.0 0.028 0.058 0.030  5  3 no  0.796 0  2 
       1  82 VAL QG 17 no  95.0 100.0 0.048 0.048 0.000  3  2 no  0.000 0  0 
       1  89 VAL QG  5 no  10.0 100.0 0.003 0.003 0.000  6  2 no  0.000 0  0 
       1 108 LEU QD 13 no  20.0  92.9 0.281 0.302 0.021  4  4 no  0.413 0  0 
       1 116 LEU QD 19 no 100.0   0.0 0.000 0.000 0.000  2  2 no  0.000 0  0 
       1 119 VAL QG  6 no  85.0  41.5 0.004 0.009 0.005  6  6 no  0.318 0  0 
       1 132 LEU QD  4 no 100.0   0.0 0.000 0.000 0.000  7  7 no  0.000 0  0 
       1 141 VAL QG  1 no  35.0  93.7 0.140 0.150 0.009 10 10 no  0.318 0  0 
       1 143 VAL QG 12 no 100.0   0.0 0.000 0.000 0.000  4  4 no  0.000 0  0 
       1 144 LEU QD  3 no  20.0  81.8 0.030 0.037 0.007  7  2 no  0.284 0  0 
       1 146 VAL QG 18 no  95.0 100.0 0.638 0.638 0.000  2  2 no  0.000 0  0 
       1 160 LEU QD 11 no  80.0  84.7 3.035 3.581 0.546  4  0 yes 1.226 2 10 
       1 166 VAL QG  8 no  30.0  69.9 0.034 0.049 0.015  5  0 no  0.350 0  0 
    stop_

save_

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