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
	559789	2lzr	18770	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2lzr


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        22
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      4.5
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.572
    _Stereo_assign_list.Total_e_high_states  56.064
    _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  6 ILE QG 16 no  100.0 100.0 0.007 0.007 0.000  4 0 no 0.103 0 0 
       1  9 LEU QD  8 no  100.0  99.7 4.768 4.784 0.017 11 0 no 0.188 0 0 
       1 10 LEU QD 10 no  100.0  99.2 5.073 5.115 0.042  7 0 no 0.235 0 0 
       1 11 ILE QG 20 no  100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 12 ILE QG 19 no  100.0   0.0 0.000 0.019 0.019  2 0 no 0.154 0 0 
       1 14 VAL QG  5 no  100.0  99.9 7.861 7.865 0.004 19 1 no 0.096 0 0 
       1 15 ILE QG  9 yes 100.0 100.0 0.270 0.270 0.000  8 4 no 0.000 0 0 
       1 16 VAL QG  1 no  100.0  99.4 5.100 5.133 0.033 27 1 no 0.208 0 0 
       1 17 VAL QG  4 no  100.0  98.9 7.469 7.550 0.081 26 7 no 0.279 0 0 
       1 18 LEU QD  6 no  100.0  98.6 3.085 3.129 0.044 15 2 no 0.213 0 0 
       1 19 LEU QD  3 no  100.0  98.7 9.216 9.336 0.121 26 6 no 0.213 0 0 
       1 20 PHE QB 15 no  100.0 100.0 0.001 0.001 0.000  4 0 no 0.028 0 0 
       1 21 GLY QA 21 no  100.0   0.0 0.000 0.005 0.005  2 2 no 0.123 0 0 
       1 22 PRO QD 22 no  100.0 100.0 0.036 0.036 0.000  1 0 no 0.217 0 0 
       1 25 LEU QD  2 no  100.0  98.9 5.635 5.699 0.064 26 6 no 0.208 0 0 
       1 26 GLY QA 14 no  100.0  93.2 0.009 0.009 0.001  4 0 no 0.113 0 0 
       1 28 ILE QG 18 no  100.0 100.0 0.257 0.257 0.000  2 0 no 0.000 0 0 
       1 29 GLY QA 12 no  100.0  93.8 0.073 0.078 0.005  5 2 no 0.097 0 0 
       1 32 LEU QD  7 no  100.0  99.9 6.179 6.184 0.005 12 1 no 0.097 0 0 
       1 33 GLY QA 13 no   90.0  95.1 0.012 0.013 0.001  4 0 no 0.156 0 0 
       1 36 ILE QG 11 no  100.0  73.5 0.207 0.281 0.075  6 0 no 0.257 0 0 
       1 38 GLY QA 17 no  100.0  80.4 0.235 0.292 0.057  3 0 no 0.296 0 0 
    stop_

save_

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