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
555055 2lx4 18658 cing 4-filtered-FRED Wattos check stereo assignment distance 

data_2lx4


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      6.3
    _Stereo_assign_list.Deassign_count       8
    _Stereo_assign_list.Deassign_percentage  50.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   11.954
    _Stereo_assign_list.Total_e_high_states  30.790
    _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  1 MET QB 14 no  100.0  99.6 0.636 0.639 0.003  4 0 no  0.100  0  0 
       1  2 GLY QA 13 no   80.0   1.8 0.063 3.448 3.385  4 0 yes 1.607 10 27 
       1  3 SER QB 15 no   70.0  49.8 0.757 1.520 0.762  4 1 yes 1.028  3  8 
       1  4 LEU QB 12 no   80.0  53.9 0.804 1.493 0.689  4 0 yes 0.983  0 12 
       1  4 LEU QD  9 no  100.0  63.7 2.743 4.307 1.564  5 1 yes 1.462  2 14 
       1  5 PHE QB  6 no   50.0  64.9 1.597 2.461 0.865  7 2 yes 1.250  1 11 
       1  6 ARG QB  5 no   60.0  19.3 0.006 0.031 0.025  8 1 no  0.481  0  0 
       1  7 SER QB  7 no  100.0  94.9 0.788 0.831 0.042  5 0 no  0.260  0  0 
       1  9 SER QB  8 no   60.0  99.8 0.975 0.977 0.002  5 1 no  0.111  0  0 
       1 10 MET QG 11 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000  0  0 
       1 11 CYS QB  4 no   50.0 100.0 0.021 0.021 0.000  8 0 no  0.000  0  0 
       1 14 GLN QB  2 no  100.0   9.8 0.212 2.159 1.946 11 2 yes 1.397 10 10 
       1 14 GLN QE  1 no  100.0  84.1 6.154 7.315 1.161 12 8 yes 1.193  9 10 
       1 14 GLN QG  3 no  100.0  82.6 0.590 0.714 0.124 10 4 no  0.341  0  0 
       1 15 LEU QD 10 yes 100.0   9.6 0.146 1.528 1.382  4 0 yes 0.793  0 30 
       1 17 LEU QD 16 no  100.0  99.9 3.344 3.348 0.005  4 2 no  0.073  0  0 
    stop_

save_

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