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
627424 6chc 30413 cing 4-filtered-FRED Wattos check stereo assignment distance 

data_6chc


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      5.9
    _Stereo_assign_list.Deassign_count       7
    _Stereo_assign_list.Deassign_percentage  41.2
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   259.944
    _Stereo_assign_list.Total_e_high_states  362.715
    _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 TRP QB  3 yes 100.0 54.8 54.670  99.760  45.090 13  5 yes 4.508  54  81 
       1  8 TRP QB 17 no  100.0  0.0  0.000   0.000   0.000  2  0 no  0.000   0   0 
       1 11 ASP QB 16 no  100.0  0.0  0.000   0.000   0.000  2  0 no  0.000   0   0 
       1 14 ARG QG  5 no  100.0  0.0  0.000   0.111   0.111 10  0 no  0.540   0   1 
       1 16 CYS QB  2 no  100.0 34.3 19.196  55.893  36.698 16  6 yes 5.195  39  39 
       1 17 CYS QB  8 no    0.0  0.0  0.000  10.575  10.575  4  2 no  0.382   0   0 
       1 18 GLU QB 15 no  100.0  0.0  0.000   0.000   0.000  2  0 no  0.000   0   0 
       1 20 LEU QB  4 no  100.0 15.5  2.756  17.825  15.069 12  9 yes 2.678  20  20 
       1 20 LEU QD  1 no  100.0 16.1 24.684 153.155 128.471 34 12 yes 4.305 165 192 
       1 21 ARG QG 14 no  100.0  0.0  0.000   0.022   0.022  2  0 no  0.434   0   0 
       1 22 CYS QB 13 no  100.0  0.0  0.000   0.000   0.000  2  0 no  0.000   0   0 
       1 24 LEU QB 12 no  100.0  0.0  0.000   0.000   0.000  2  0 no  0.000   0   0 
       1 25 TRP QB  6 no  100.0  8.8  1.465  16.594  15.129  6  0 yes 3.268  23  32 
       1 27 ARG QB 11 no  100.0  0.0  0.000   0.000   0.000  2  0 no  0.000   0   0 
       1 27 ARG QG  7 no  100.0  0.0  0.000   8.209   8.209  4  0 yes 3.279  20  20 
       1 28 LYS QB 10 no  100.0  0.0  0.000   0.000   0.000  2  0 no  0.000   0   0 
       1 28 LYS QG  9 no    0.0  0.0  0.000   0.571   0.571  2  0 yes 1.143   1   7 
    stop_

save_

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