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
414797 2czy 6749 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2czy


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _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          20
    _Stereo_assign_list.Total_e_low_states   0.000
    _Stereo_assign_list.Total_e_high_states  89.185
    _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  2 VAL QG 14 no  45.0 100.0  0.228  0.228 0.000 12 0 no 0.046 0 0 
       1  4 VAL QG 13 no 100.0 100.0  5.971  5.971 0.000 14 2 no 0.005 0 0 
       1  8 LEU QD 15 no 100.0 100.0  4.817  4.817 0.000 10 3 no 0.000 0 0 
       1 11 LEU QD  2 no 100.0 100.0  9.012  9.012 0.000 24 7 no 0.002 0 0 
       1 14 VAL QG  4 no 100.0 100.0  4.044  4.044 0.000 23 5 no 0.008 0 0 
       1 29 LEU QD 11 no 100.0 100.0  3.513  3.513 0.000 16 3 no 0.007 0 0 
       1 45 VAL QG 10 no 100.0 100.0 10.896 10.896 0.000 17 2 no 0.005 0 0 
       1 49 VAL QG  1 no 100.0 100.0  6.086  6.086 0.000 25 0 no 0.014 0 0 
       1 52 LEU QD 12 no 100.0 100.0  2.674  2.674 0.000 15 0 no 0.008 0 0 
       1 59 LEU QD  3 no 100.0 100.0  5.844  5.844 0.000 23 4 no 0.005 0 0 
       1 61 VAL QG 16 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1 67 LEU QD  8 no 100.0 100.0  1.484  1.484 0.000 18 1 no 0.004 0 0 
       1 69 LEU QD 17 no  70.0 100.0  0.101  0.101 0.000  4 0 no 0.003 0 0 
       2  4 LEU QD  9 no 100.0 100.0 11.634 11.634 0.000 18 4 no 0.004 0 0 
       2  7 LEU QD  5 no 100.0 100.0 13.029 13.029 0.000 21 3 no 0.004 0 0 
       2 10 VAL QG  7 no 100.0 100.0  7.403  7.403 0.000 19 4 no 0.004 0 0 
       2 12 LEU QD  6 no 100.0 100.0  2.450  2.450 0.000 19 0 no 0.022 0 0 
    stop_

save_



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