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
	497691	2l63	17296	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2l63


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      10.5
    _Stereo_assign_list.Deassign_count       15
    _Stereo_assign_list.Deassign_percentage  78.9
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   61.097
    _Stereo_assign_list.Total_e_high_states  118.716
    _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  5 SER QB 16 yes 100.0 56.5  0.230  0.408  0.177  4 0 no  0.427  0  0 
       1  7 SER QB 13 no   90.0 63.8  1.655  2.596  0.941  6 0 yes 1.128  1 20 
       1 11 ASN QD 19 no  100.0  0.0  0.000  0.000  0.000  2 0 no  0.000  0  0 
       1 15 ASP QB 12 no   30.0  0.8  0.015  1.832  1.817  6 0 yes 0.840  0 30 
       1 16 ASN QB  7 no  100.0 61.3  5.329  8.688  3.359  9 4 yes 1.312 15 33 
       1 16 ASN QD  4 no  100.0 75.6 15.215 20.136  4.920 11 4 yes 2.109 23 40 
       1 17 LEU QB 14 no   60.0 61.7  4.413  7.152  2.740  6 1 yes 1.362 10 25 
       1 17 LEU QD 15 no   60.0 19.4  0.964  4.965  4.000  6 2 yes 2.374 10 15 
       1 20 ARG QD  6 no  100.0 59.9  6.524 10.889  4.365 10 1 yes 3.099  7 14 
       1 21 ASP QB 10 no  100.0 90.3  2.984  3.303  0.320  7 0 no  0.496  0  0 
       1 23 ILE QG  5 no  100.0 51.7  5.637 10.901  5.264 10 0 yes 2.795 14 14 
       1 24 ASN QB  9 no   60.0 16.8  0.988  5.894  4.906  8 5 yes 1.274  5 25 
       1 24 ASN QD 17 no  100.0 40.7  0.914  2.248  1.333  4 4 yes 0.571  0  8 
       1 25 TRP QB  3 no   60.0  2.5  0.257 10.369 10.111 11 0 yes 2.751 20 35 
       1 26 LEU QB  2 no  100.0 39.4  4.756 12.085  7.329 14 2 yes 2.150 32 37 
       1 26 LEU QD  1 yes 100.0 61.0  6.149 10.080  3.931 16 3 yes 1.975 10 23 
       1 27 ILE QG  8 no   70.0 36.9  0.356  0.965  0.608  8 0 yes 1.638  3  3 
       1 28 GLN QG 18 no   20.0 29.2  0.102  0.349  0.247  3 0 no  0.898  0  2 
       1 31 ILE QG 11 no   60.0 19.3  1.129  5.857  4.728  6 0 yes 2.360 19 20 
    stop_

save_

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