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
472086 2kzn 17008 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kzn


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        24
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  8.3
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   2.979
    _Stereo_assign_list.Total_e_high_states  695.416
    _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  12 LEU QD  5 no 100.0 99.5 19.105 19.193 0.088 60 22 no  0.356 0 0 
       1  13 ASN QD 16 no 100.0 97.8  1.511  1.545 0.034 24 18 no  0.356 0 0 
       1  16 GLN QE 19 no 100.0  0.0  0.000  0.014 0.014 14  6 no  0.190 0 0 
       1  19 VAL QG 10 no 100.0 99.7 62.515 62.682 0.167 50  6 no  0.270 0 0 
       1  22 ASN QD 23 no 100.0  0.0  0.000  0.001 0.001  4  0 no  0.041 0 0 
       1  41 LEU QD  3 no 100.0 99.1 34.258 34.572 0.313 68 30 no  0.582 0 2 
       1  43 VAL QG  8 no 100.0 99.8 69.850 69.958 0.107 52 16 no  0.322 0 0 
       1  46 VAL QG  6 no 100.0 99.6 55.483 55.711 0.229 56 22 no  0.365 0 0 
       1  51 LEU QD  9 no 100.0 99.7 38.714 38.831 0.117 52 24 no  0.312 0 0 
       1  75 VAL QG 12 no 100.0 99.7 44.401 44.526 0.125 46 24 no  0.374 0 0 
       1  79 LEU QD 18 no 100.0 99.8 30.548 30.604 0.055 20  0 no  0.266 0 0 
       1  90 VAL QG  1 no 100.0 99.7 42.995 43.133 0.138 76 32 no  0.287 0 0 
       1  99 LEU QD  4 no 100.0 99.2 33.849 34.121 0.272 64 32 yes 1.203 2 2 
       1 102 VAL QG  7 no 100.0 99.6 20.396 20.474 0.078 54 18 no  0.220 0 0 
       1 104 ASN QD 24 no 100.0  0.0  0.000  0.002 0.002  4  4 no  0.110 0 0 
       1 110 ASN QD 21 no   0.0  0.0  0.000  0.117 0.117  8  4 no  0.961 0 2 
       1 112 LEU QD 11 no 100.0 99.6 44.576 44.739 0.162 48 18 yes 1.044 2 2 
       1 117 ASN QD 20 no   0.0  0.0  0.000  0.005 0.005 10  6 no  0.165 0 0 
       1 121 LEU QD 15 no 100.0 99.1 23.155 23.354 0.199 40 12 no  0.366 0 0 
       1 124 VAL QG 13 no 100.0 99.9 89.261 89.317 0.055 44 18 no  0.359 0 0 
       1 129 LEU QD  2 no 100.0 98.9 26.326 26.623 0.296 70 26 no  0.286 0 0 
       1 138 LEU QD 14 no 100.0 99.0 33.427 33.763 0.336 42 14 no  0.582 0 2 
       1 140 LEU QD 17 no 100.0 99.7 22.065 22.132 0.067 22  8 no  0.244 0 0 
       1 144 LEU QD 22 no   0.0  0.0  0.000  0.003 0.003  4  0 no  0.141 0 0 
    stop_

save_



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