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
604598 2n4m 25672 cing 4-filtered-FRED Wattos check stereo assignment distance 

data_2n4m


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  11.1
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   5.111
    _Stereo_assign_list.Total_e_high_states  53.751
    _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  1 DG Q2  18 no 100.0  99.7 3.126 3.135 0.009 1 0 no  0.103 0  0 
       1  3 DG Q2  17 no 100.0  99.9 3.003 3.006 0.004 1 0 no  0.101 0  0 
       1  4 DC Q4  16 no 100.0  98.3 3.393 3.451 0.058 1 0 no  0.258 0  0 
       1  7 DG Q2  15 no 100.0  99.8 3.216 3.222 0.005 1 0 no  0.112 0  0 
       1 11 DG Q2  14 no 100.0  99.8 3.051 3.058 0.008 1 0 no  0.109 0  0 
       2  1 DA Q6  13 no 100.0  99.7 2.878 2.886 0.009 1 0 no  0.151 0  0 
       2  2 DC Q4  12 no 100.0  99.8 2.887 2.894 0.007 1 0 no  0.108 0  0 
       2  3 DA Q6  11 no 100.0 100.0 2.588 2.588 0.000 1 0 no  0.034 0  0 
       2  4 DA Q6  10 no 100.0  99.8 2.804 2.810 0.006 1 0 no  0.177 0  0 
       2  5 DA Q6   9 no 100.0  99.9 2.750 2.753 0.003 1 0 no  0.123 0  0 
       2  6 DC Q4   8 no 100.0  99.8 2.992 2.998 0.006 1 0 no  0.169 0  0 
       2  7 DA Q2'  2 no 100.0   0.0 0.000 2.495 2.495 2 0 yes 1.735 9 19 
       2  7 DA Q6   7 no 100.0  97.8 3.550 3.632 0.082 1 0 no  0.331 0  0 
       2  9 DG Q2   6 no 100.0  97.7 3.819 3.908 0.088 1 0 no  0.314 0  0 
       2  9 DG Q5'  1 no 100.0   0.0 0.000 2.320 2.320 2 0 yes 1.617 9 10 
       2 10 DC Q4   5 no 100.0  99.9 2.838 2.841 0.002 1 0 no  0.058 0  0 
       2 11 DA Q6   4 no 100.0 100.0 2.672 2.673 0.001 1 0 no  0.054 0  0 
       2 12 DC Q4   3 no 100.0  99.7 3.074 3.082 0.008 1 0 no  0.164 0  0 
    stop_

save_

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