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
627611 6gif 34270 cing 4-filtered-FRED Wattos check stereo assignment distance 

data_6gif


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      6.3
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.132
    _Stereo_assign_list.Total_e_high_states  6.176
    _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 LYS QB 16 no  100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  5 HIS QB 15 no  100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  6 GLY QA 14 no  100.0   0.0 0.000 0.000 0.000  3 0 no 0.000 0 0 
       1  7 LYS QG 13 no   40.0 100.0 0.010 0.010 0.000  3 0 no 0.003 0 0 
       1  9 SER QB 12 no   60.0  79.7 0.167 0.209 0.042  3 0 no 0.479 0 0 
       1 10 TRP QB  3 no  100.0 100.0 0.737 0.737 0.000 10 0 no 0.000 0 0 
       1 11 LYS QB  6 no  100.0   0.0 0.000 0.000 0.000  8 1 no 0.000 0 0 
       1 14 TYR QB  1 no  100.0  97.7 0.184 0.189 0.004 19 1 no 0.081 0 0 
       1 16 LYS QB  7 no  100.0  91.3 0.018 0.020 0.002  7 0 no 0.159 0 0 
       1 18 SER QB  9 no   80.0  92.4 0.006 0.007 0.001  6 0 no 0.058 0 0 
       1 22 CYS QB  2 no  100.0  99.1 2.728 2.753 0.025 15 3 no 0.129 0 0 
       1 23 LYS QB  5 no  100.0  97.5 1.212 1.244 0.031  8 0 no 0.185 0 0 
       1 23 LYS QG 10 no  100.0   0.0 0.000 0.000 0.000  5 2 no 0.000 0 0 
       1 24 VAL QG  8 no  100.0  82.8 0.037 0.045 0.008  6 0 no 0.086 0 0 
       1 25 VAL QG  4 no  100.0  83.9 0.087 0.103 0.017 10 1 no 0.122 0 0 
       1 27 LEU QB 11 yes 100.0  99.7 0.857 0.860 0.002  3 0 no 0.053 0 0 
    stop_

save_

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