NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id cing in_recoord in_dress stage program type subtype subsubtype
376073 1fdm cing recoord dress 4-filtered-FRED Wattos check stereo assignment distance 

data_1fdm


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        13
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      7.7
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  15.4
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   6.930
    _Stereo_assign_list.Total_e_high_states  11.290
    _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 PRO QB 12 no  100.0   0.0 0.000 0.000 0.000 1 0 no  0.000  0  0 
       1  6 PRO QD  4 no  100.0  92.3 0.000 0.000 0.000 3 0 no  0.049  0  0 
       1 11 PHE QB  3 no  100.0   0.0 0.000 0.000 0.000 3 0 no  0.000  0  0 
       1 15 GLN QE  2 no   85.0  99.9 1.296 1.297 0.001 4 3 no  0.068  0  0 
       1 20 GLU QG 13 no   35.0  99.9 0.421 0.422 0.000 1 1 no  0.067  0  0 
       1 21 TYR QB  1 yes  90.0  73.6 0.524 0.711 0.188 6 0 no  0.728  0  9 
       1 21 TYR QD 11 no  100.0 100.0 0.001 0.001 0.000 1 0 no  0.086  0  0 
       1 21 TYR QE  8 no  100.0   0.0 0.000 0.001 0.001 2 2 no  0.068  0  0 
       1 24 TYR QB  7 no   50.0  13.7 0.743 5.437 4.694 2 0 yes 3.291 10 13 
       1 24 TYR QD  6 no   25.0  86.3 0.092 0.106 0.015 2 0 no  0.323  0  0 
       1 24 TYR QE 10 no   70.0  91.8 1.150 1.253 0.103 1 0 no  0.626  0  6 
       1 45 PHE QB  9 no  100.0   0.0 0.000 0.000 0.000 1 0 no  0.000  0  0 
       1 45 PHE QD  5 no   50.0   6.5 0.134 2.062 1.928 2 0 yes 2.814 10 12 
    stop_

save_

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