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
632437 5w77 27144 cing 4-filtered-FRED Wattos check stereo assignment distance


data_5w77


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          15
    _Stereo_assign_list.Total_e_low_states   1.728
    _Stereo_assign_list.Total_e_high_states  54.331
    _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 DT Q2'  8 no 100.0  97.4 3.566 3.662 0.096 20 6 no 0.296 0 0 
       1  1 DT Q5' 44 no 100.0  99.8 1.719 1.723 0.003  8 2 no 0.068 0 0 
       1  2 DG Q2' 18 no 100.0  30.5 0.063 0.208 0.144 18 8 no 0.360 0 0 
       1  2 DG Q5' 10 no 100.0  98.7 4.147 4.199 0.053 20 8 no 0.166 0 0 
       1  3 DA Q2' 43 no 100.0   0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 
       1  3 DA Q5' 17 no 100.0   0.0 0.000 0.017 0.017 18 8 no 0.151 0 0 
       1  4 DG Q2' 28 no 100.0   0.0 0.000 0.000 0.000 16 6 no 0.000 0 0 
       1  4 DG Q2  56 no 100.0  99.2 2.346 2.363 0.018  1 0 no 0.164 0 0 
       1  4 DG Q5' 39 no 100.0 100.0 0.036 0.036 0.000 12 4 no 0.249 0 0 
       1  5 DG Q2' 29 no 100.0   0.0 0.000 0.000 0.000 15 2 no 0.000 0 0 
       1  5 DG Q2  47 no 100.0  99.2 5.182 5.226 0.044  2 0 no 0.201 0 0 
       1  5 DG Q5' 42 no 100.0 100.0 0.189 0.189 0.000 10 4 no 0.000 0 0 
       1  6 DG Q2' 20 no 100.0   0.0 0.000 0.009 0.009 17 4 no 0.113 0 0 
       1  6 DG Q2  55 no 100.0  99.0 1.900 1.920 0.020  1 0 no 0.157 0 0 
       1  6 DG Q5' 30 no 100.0  95.5 0.027 0.028 0.001 15 4 no 0.083 0 0 
       1  7 DT Q2' 16 no 100.0   0.0 0.000 0.002 0.002 18 8 no 0.134 0 0 
       1  7 DT Q5' 27 no  66.7  45.5 0.056 0.123 0.067 16 4 no 0.447 0 0 
       1  8 DG Q2' 26 no 100.0   0.3 0.000 0.047 0.047 16 4 no 0.318 0 0 
       1  8 DG Q2  54 no 100.0  99.3 3.067 3.089 0.022  1 0 no 0.172 0 0 
       1  8 DG Q5' 15 no 100.0   0.0 0.000 0.008 0.008 18 8 no 0.250 0 0 
       1  9 DG Q2' 14 no  40.0   0.6 0.000 0.063 0.063 18 8 no 0.416 0 0 
       1  9 DG Q2  46 no 100.0  97.9 5.626 5.748 0.122  2 0 no 0.389 0 0 
       1  9 DG Q5' 38 no 100.0   0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 
       1 10 DG Q2' 41 no 100.0 100.0 0.003 0.003 0.000 10 2 no 0.000 0 0 
       1 10 DG Q2  53 no 100.0  99.1 2.911 2.937 0.026  1 0 no 0.180 0 0 
       1 10 DG Q5' 40 no 100.0  34.1 0.033 0.096 0.063 11 7 no 0.416 0 0 
       1 11 DT Q2' 34 no 100.0  93.1 0.009 0.009 0.001 13 2 no 0.278 0 0 
       1 11 DT Q5' 21 no  73.3  75.4 0.358 0.474 0.117 17 5 no 0.901 0 1 
       1 12 DA Q2' 13 no  33.3 100.0 0.102 0.102 0.000 18 8 no 0.000 0 0 
       1 12 DA Q5'  3 no  60.0  56.3 0.340 0.604 0.264 21 6 no 0.901 0 1 
       1 13 DG Q2'  6 no  20.0  37.5 0.060 0.160 0.100 21 8 no 0.412 0 0 
       1 13 DG Q2  52 no 100.0  99.5 2.306 2.317 0.011  1 0 no 0.131 0 0 
       1 13 DG Q5'  5 no  86.7  98.8 0.330 0.334 0.004 21 8 no 0.133 0 0 
       1 14 DG Q2' 33 no 100.0   0.0 0.000 0.003 0.003 14 4 no 0.130 0 0 
       1 14 DG Q2  45 no 100.0  98.5 5.991 6.085 0.094  2 0 no 0.322 0 0 
       1 14 DG Q5'  9 no 100.0   0.0 0.000 0.008 0.008 20 8 no 0.205 0 0 
       1 15 DG Q2' 37 no 100.0   0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 
       1 15 DG Q2  51 no 100.0  98.3 2.010 2.044 0.034  1 0 no 0.201 0 0 
       1 15 DG Q5' 32 no 100.0 100.0 0.032 0.032 0.000 14 4 no 0.000 0 0 
       1 16 DT Q2' 25 no 100.0   0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 
       1 16 DT Q5' 24 no 100.0 100.0 0.044 0.044 0.000 16 4 no 0.000 0 0 
       1 17 DG Q2'  7 no 100.0   0.0 0.000 0.113 0.113 20 4 no 0.391 0 0 
       1 17 DG Q2  50 no 100.0  99.5 3.074 3.090 0.017  1 0 no 0.143 0 0 
       1 17 DG Q5' 36 no 100.0   0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 
       1 18 DG Q2' 23 no 100.0   0.0 0.000 0.001 0.001 16 4 no 0.135 0 0 
       1 18 DG Q2  49 no 100.0  98.7 2.593 2.627 0.034  1 0 no 0.214 0 0 
       1 18 DG Q5' 35 no 100.0   0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 
       1 19 DG Q2' 11 no 100.0 100.0 1.177 1.177 0.000 19 6 no 0.000 0 0 
       1 19 DG Q2  48 no 100.0  98.8 2.782 2.815 0.033  1 0 no 0.192 0 0 
       1 19 DG Q5' 31 no 100.0 100.0 0.026 0.026 0.000 14 4 no 0.000 0 0 
       1 20 DT Q2'  1 no 100.0   0.0 0.000 0.008 0.008 24 8 no 0.134 0 0 
       1 20 DT Q5'  2 no  40.0   1.3 0.000 0.026 0.026 21 5 no 0.171 0 0 
       1 21 DA Q2'  4 no 100.0 100.0 0.496 0.496 0.000 21 8 no 0.000 0 0 
       1 21 DA Q5' 19 no  93.3   3.9 0.001 0.038 0.036 18 9 no 0.182 0 0 
       1 22 DA Q2' 22 no 100.0   0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 
       1 22 DA Q5' 12 no 100.0   0.0 0.000 0.000 0.000 19 8 no 0.000 0 0 
    stop_

save_



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