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
496910 2l5z 17292 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2l5z


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        35
    _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          21
    _Stereo_assign_list.Total_e_low_states   0.003
    _Stereo_assign_list.Total_e_high_states  10.600
    _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 G Q5'  7 no 100.0   0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 
       1  2 A Q5' 12 no 100.0  93.6 0.000 0.000 0.000 14 2 no 0.030 0 0 
       1  3 G Q5' 20 no 100.0   0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 
       1  4 C Q4  23 no 100.0 100.0 1.087 1.087 0.000 11 3 no 0.012 0 0 
       1  4 C Q5'  8 no 100.0   0.0 0.000 0.000 0.000 15 2 no 0.000 0 0 
       1  5 U Q5'  6 no 100.0   0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 
       1  6 G Q5'  4 no  57.1  97.6 0.019 0.019 0.000 17 1 no 0.033 0 0 
       1  7 C Q5'  3 no  47.6 100.0 0.016 0.016 0.000 21 6 no 0.000 0 0 
       1  8 A Q5'  9 no  38.1  88.4 0.001 0.002 0.000 15 3 no 0.023 0 0 
       1  9 G Q5'  2 no   4.8  91.4 0.001 0.001 0.000 21 5 no 0.017 0 0 
       1 10 C Q4  28 no 100.0 100.0 1.254 1.254 0.000  7 0 no 0.000 0 0 
       1 10 C Q5' 22 no 100.0   0.0 0.000 0.000 0.000 11 0 no 0.003 0 0 
       1 11 A Q5' 21 no 100.0   0.0 0.000 0.000 0.000 11 0 no 0.004 0 0 
       1 12 C Q4  32 no 100.0 100.0 1.332 1.332 0.000  4 0 no 0.000 0 0 
       1 12 C Q5' 25 no 100.0   0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 
       1 13 G Q2  35 no 100.0 100.0 1.155 1.155 0.000  1 0 no 0.000 0 0 
       1 13 G Q5' 16 no 100.0   0.0 0.000 0.000 0.000 13 1 no 0.029 0 0 
       1 14 A Q5' 13 no 100.0   0.0 0.000 0.000 0.000 14 4 no 0.006 0 0 
       1 15 A Q5'  1 no 100.0 100.0 0.646 0.646 0.000 21 5 no 0.000 0 0 
       1 16 A Q5' 27 no 100.0 100.0 0.560 0.560 0.000  9 0 no 0.011 0 0 
       1 16 A Q6  34 no 100.0 100.0 0.762 0.762 0.000  1 0 no 0.017 0 0 
       1 17 G Q5'  5 no 100.0  99.7 0.308 0.309 0.001 17 3 no 0.034 0 0 
       1 18 U Q5' 26 no 100.0   0.0 0.000 0.000 0.000  9 0 no 0.000 0 0 
       1 19 G Q5' 15 no 100.0   0.0 0.000 0.000 0.000 13 1 no 0.000 0 0 
       1 20 A Q5' 19 no 100.0   0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 
       1 20 A Q6  33 no 100.0 100.0 2.761 2.762 0.001  1 0 no 0.070 0 0 
       1 21 C Q4  29 no  95.2 100.0 0.633 0.633 0.000  6 1 no 0.019 0 0 
       1 21 C Q5' 11 no  19.0 100.0 0.003 0.003 0.000 14 2 no 0.000 0 0 
       1 22 G Q5' 24 no 100.0   0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 
       1 23 G Q5' 10 no 100.0   0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 
       1 24 C Q4  30 no  71.4 100.0 0.059 0.059 0.000  6 2 no 0.007 0 0 
       1 24 C Q5' 18 no 100.0   0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 
       1 25 U Q5' 14 no 100.0   0.0 0.000 0.000 0.000 13 1 no 0.000 0 0 
       1 26 C Q4  31 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.009 0 0 
       1 26 C Q5' 17 no 100.0   0.0 0.000 0.000 0.000 13 2 no 0.000 0 0 
    stop_

save_



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