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
556590 2m03 18792 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2m03


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  25.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   7.111
    _Stereo_assign_list.Total_e_high_states  7.111
    _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 11 no 100.0 0.0 0.000 0.088 0.088  4 0 no  0.878  0  2 
       1  13 VAL QG  3 no 100.0 0.0 0.000 2.277 2.277  8 0 yes 1.628 15 36 
       1  21 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1  34 VAL QG 19 no 100.0 0.0 0.000 0.283 0.283  2 0 no  0.792  0 12 
       1  50 VAL QG 18 no 100.0 0.0 0.000 0.004 0.004  2 0 no  0.117  0  0 
       1  54 LEU QD 10 no   0.0 0.0 0.000 0.502 0.502  4 0 yes 1.465  4 10 
       1  72 LEU QD  5 no  95.0 0.0 0.000 0.300 0.300  6 4 yes 1.272  2  6 
       1  91 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1  94 LEU QD  4 no 100.0 0.0 0.000 0.007 0.007  7 4 no  0.210  0  0 
       1  99 VAL QG  9 no  90.0 0.0 0.000 1.734 1.734  4 0 yes 1.427  9 50 
       1 105 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1 114 LEU QD  8 no 100.0 0.0 0.000 0.000 0.000  4 0 no  0.000  0  0 
       1 119 VAL QG  7 no 100.0 0.0 0.000 0.000 0.000  4 0 no  0.000  0  0 
       1 125 VAL QG  6 no   0.0 0.0 0.000 0.004 0.004  4 0 no  0.147  0  0 
       1 126 LEU QD 15 no 100.0 0.0 0.000 0.001 0.001  2 0 no  0.102  0  0 
       1 127 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1 138 LEU QD  1 no  95.0 0.0 0.000 1.830 1.830 10 0 yes 1.101 20 39 
       1 142 LEU QD  2 no 100.0 0.0 0.000 0.083 0.083  8 0 no  0.398  0  0 
       1 156 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1 158 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
    stop_

save_



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