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
396568 1sjq 6178 cing 4-filtered-FRED Wattos check stereo assignment distance 

data_1sjq


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _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          16
    _Stereo_assign_list.Total_e_low_states   0.024
    _Stereo_assign_list.Total_e_high_states  46.809
    _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 20 HIS QB 12 no  37.5 100.0  0.095  0.095 0.000  2 0 no 0.010 0 0 
       1 33 VAL QG  3 no 100.0 100.0  6.201  6.202 0.001 14 0 no 0.053 0 0 
       1 36 LEU QB  9 no  56.3  99.8  0.140  0.140 0.000  4 0 no 0.030 0 0 
       1 37 GLY QA 13 no 100.0   0.0  0.000  0.000 0.000  2 2 no 0.000 0 0 
       1 40 PHE QB  5 no 100.0  95.0  0.043  0.045 0.002  6 0 no 0.075 0 0 
       1 43 VAL QG  2 no 100.0 100.0 18.255 18.256 0.000 22 3 no 0.032 0 0 
       1 46 LEU QB 10 no  81.3 100.0  0.404  0.404 0.000  4 1 no 0.007 0 0 
       1 47 LEU QB  6 no 100.0 100.0  1.756  1.756 0.000  5 0 no 0.012 0 0 
       1 54 GLN QB  8 no  93.8 100.0  0.688  0.688 0.000  4 0 no 0.000 0 0 
       1 59 MET QB  7 no 100.0 100.0  0.271  0.271 0.000  4 0 no 0.017 0 0 
       1 60 ASN QB  4 no 100.0  97.6  0.837  0.858 0.021  7 0 no 0.191 0 0 
       1 68 MET QB 16 no 100.0   0.0  0.000  0.000 0.000  1 1 no 0.000 0 0 
       1 68 MET QG 15 no 100.0   0.0  0.000  0.000 0.000  1 1 no 0.000 0 0 
       1 69 VAL QG  1 no 100.0 100.0 17.495 17.495 0.000 24 0 no 0.014 0 0 
       1 83 PRO QG 14 no 100.0 100.0  0.000  0.000 0.000  1 0 no 0.010 0 0 
       1 88 PHE QB 11 no 100.0 100.0  0.600  0.600 0.000  2 0 no 0.028 0 0 
    stop_

save_

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