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
388594 1n89 4977 cing 4-filtered-FRED Wattos check stereo assignment distance 

data_1n89


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        14
    _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          9
    _Stereo_assign_list.Total_e_low_states   0.113
    _Stereo_assign_list.Total_e_high_states  3.918
    _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 10 CYS QB  9 no  11.1   0.0 0.000 0.007 0.007  8 0 no 0.098 0 0 
       1 23 GLU QB 12 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 27 ASN QD  5 no 100.0 100.0 1.488 1.488 0.000 10 0 no 0.013 0 0 
       1 31 GLN QE  7 no  88.9  99.8 1.021 1.022 0.002  9 0 no 0.070 0 0 
       1 32 GLN QE  3 no 100.0  99.5 0.399 0.401 0.002 11 0 no 0.082 0 0 
       1 34 CYS QB  6 no  33.3  38.2 0.021 0.054 0.033  9 0 no 0.161 0 0 
       1 41 ASP QB  8 no  55.6  99.9 0.255 0.256 0.000  8 0 no 0.031 0 0 
       1 46 GLN QE 14 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 47 TYR QB  2 no  88.9  94.8 0.507 0.535 0.028 11 0 no 0.164 0 0 
       1 50 SER QB 13 no 100.0  88.1 0.021 0.024 0.003  4 0 no 0.149 0 0 
       1 55 ASP QB 11 no 100.0  99.0 0.026 0.026 0.000  7 0 no 0.163 0 0 
       1 57 LEU QB  4 no  88.9  59.9 0.018 0.030 0.012 10 0 no 0.104 0 0 
       1 59 SER QB 10 no 100.0  82.0 0.026 0.032 0.006  7 0 no 0.167 0 0 
       1 60 CYS QB  1 no 100.0  53.3 0.023 0.043 0.020 12 0 no 0.174 0 0 
    stop_

save_

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