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
586314 2mid 19674 cing 4-filtered-FRED Wattos check stereo assignment distance 

data_2mid


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      22.2
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  16.7
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   3.381
    _Stereo_assign_list.Total_e_high_states  12.065
    _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 ARG QB 12 yes  90.0  84.8 0.345 0.407 0.062 2 1 no  0.676 0 1 
       1  1 ARG QG 18 no   90.0  84.6 0.341 0.403 0.062 1 1 no  0.676 0 1 
       1  2 LEU QB  8 no   60.0  82.4 0.405 0.492 0.087 3 1 yes 1.264 3 4 
       1  3 VAL QG 16 no  100.0   0.0 0.000 0.000 0.000 1 0 no  0.000 0 0 
       1  4 PRO QB 13 no  100.0   0.0 0.000 0.000 0.000 2 2 no  0.000 0 0 
       1  4 PRO QG 17 no  100.0   0.0 0.000 0.000 0.000 1 1 no  0.000 0 0 
       1  5 SER QB 15 no  100.0   0.0 0.000 0.000 0.000 1 0 no  0.000 0 0 
       1  6 GLY QA  6 no   90.0  84.9 0.007 0.009 0.001 4 2 no  0.645 0 1 
       1  7 PRO QB  5 no  100.0 100.0 0.002 0.002 0.000 4 2 no  0.135 0 0 
       1  7 PRO QD 11 yes 100.0  76.9 0.267 0.347 0.080 3 3 no  0.645 0 1 
       1  7 PRO QG  7 no   80.0  57.9 0.561 0.969 0.408 4 3 no  0.000 0 0 
       1  8 ASN QB  2 yes  80.0  76.6 2.343 3.058 0.715 6 3 yes 2.218 1 6 
       1  9 PRO QB  4 no  100.0  99.6 0.159 0.160 0.001 4 2 no  0.071 0 0 
       1  9 PRO QD  9 no  100.0  96.5 1.412 1.463 0.051 3 2 no  0.280 0 0 
       1  9 PRO QG  1 no   50.0  20.0 0.171 0.854 0.683 7 5 no  0.837 0 3 
       1 10 LEU QB  3 yes  90.0  80.7 2.158 2.674 0.516 4 1 yes 1.270 3 4 
       1 11 HIS QB 14 no  100.0   0.0 0.000 0.000 0.000 1 0 no  0.000 0 0 
       1 12 ASN QB 10 no   50.0  41.7 0.512 1.227 0.715 3 3 no  0.759 0 2 
    stop_

save_

Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Monday, April 29, 2024 12:37:30 AM GMT (wattos1)