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
283094 2kru 16649 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kru


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        56
    _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   0.043
    _Stereo_assign_list.Total_e_high_states  131.908
    _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  4 LEU QB 11 no 100.0  98.7  0.177  0.179 0.002 26  4 no 0.105 0 0 
       1  4 LEU QD  6 no 100.0 100.0 13.613 13.617 0.003 58  8 no 0.071 0 0 
       1  9 GLU QB 23 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.023 0 0 
       1 11 GLU QB 39 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 11 GLU QG 15 no 100.0   0.0  0.000  0.000 0.000 16  0 no 0.006 0 0 
       1 12 LYS QG 56 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 13 MET QB 55 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 13 MET QG 22 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.007 0 0 
       1 14 LEU QB 26 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1 14 LEU QD  2 no 100.0 100.0  8.231  8.231 0.001 88 18 no 0.066 0 0 
       1 16 LYS QB 25 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1 16 LYS QG 54 no 100.0   0.0  0.000  0.002 0.002  4  0 no 0.091 0 0 
       1 17 VAL QG  3 no 100.0 100.0 15.441 15.442 0.001 70 24 no 0.059 0 0 
       1 18 PRO QB 14 no  90.0 100.0  0.675  0.675 0.000 20  4 no 0.033 0 0 
       1 18 PRO QD 12 no 100.0  99.9  1.040  1.041 0.001 22 14 no 0.058 0 0 
       1 19 PHE QB 53 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 20 PHE QB 29 no 100.0   0.0  0.000  0.000 0.000 12  8 no 0.000 0 0 
       1 21 VAL QG  5 no 100.0 100.0 22.122 22.132 0.010 66 22 no 0.110 0 0 
       1 22 ARG QB 16 no 100.0   0.0  0.000  0.001 0.001 16  4 no 0.071 0 0 
       1 23 LYS QG 52 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 24 LYS QG 51 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 25 VAL QG  8 no 100.0 100.0  7.770  7.771 0.001 36  2 no 0.078 0 0 
       1 26 ARG QB 24 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1 26 ARG QD 42 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.043 0 0 
       1 26 ARG QG 38 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.029 0 0 
       1 27 LYS QG 28 no 100.0   0.0  0.000  0.000 0.000 12  8 no 0.000 0 0 
       1 28 ASN QB 18 no 100.0   0.0  0.000  0.001 0.001 16  8 no 0.057 0 0 
       1 30 ASP QB 21 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.000 0 0 
       1 31 ASN QB 37 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 31 ASN QD 27 no  60.0 100.0  0.263  0.263 0.000 12  8 no 0.022 0 0 
       1 32 TYR QB 17 no 100.0   0.0  0.000  0.001 0.001 16  8 no 0.069 0 0 
       1 34 ARG QD 41 no 100.0   0.0  0.000  0.002 0.002  8  4 no 0.126 0 0 
       1 35 GLU QB 20 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.013 0 0 
       1 35 GLU QG 50 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 36 ILE QG 36 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 38 GLU QB 13 no  75.0 100.0  0.330  0.330 0.000 20  2 no 0.012 0 0 
       1 38 GLU QG 40 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.035 0 0 
       1 39 PRO QD 35 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 39 PRO QG 49 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 40 VAL QG  9 no 100.0 100.0 14.913 14.913 0.000 34  0 no 0.007 0 0 
       1 41 VAL QG  1 no 100.0 100.0 33.226 33.232 0.006 90 20 no 0.111 0 0 
       1 44 ASP QB 34 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 45 VAL QG  4 no 100.0 100.0 11.034 11.034 0.000 66 14 no 0.000 0 0 
       1 46 PHE QB 10 no  90.0 100.0  0.127  0.127 0.000 30  4 no 0.000 0 0 
       1 48 LYS QB 33 no 100.0   0.0  0.000  0.001 0.001  8  0 no 0.068 0 0 
       1 48 LYS QD 48 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.055 0 0 
       1 48 LYS QG 47 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 50 LYS QB 32 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 50 LYS QG 46 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 51 GLU QG 31 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 52 HIS QB 45 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 53 LEU QB 30 no 100.0   0.0  0.000  0.003 0.003  8  0 no 0.160 0 0 
       1 53 LEU QD  7 no 100.0  99.8  2.889  2.896 0.007 46 16 no 0.179 0 0 
       1 56 LEU QB 44 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 56 LEU QD 19 no  30.0  97.6  0.015  0.015 0.000 12  0 no 0.035 0 0 
       1 57 GLU QG 43 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
    stop_

save_



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