NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype
377962 1ghu cing recoord 4-filtered-FRED Wattos check stereo assignment distance 

data_1ghu


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      5.6
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  5.6
    _Stereo_assign_list.Model_count          24
    _Stereo_assign_list.Total_e_low_states   0.301
    _Stereo_assign_list.Total_e_high_states  9.967
    _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 PHE QB 14 no  100.0 100.0 0.072 0.072 0.000  5 0 no  0.000 0 0 
       1  5 PHE QB  9 no  100.0  98.7 0.237 0.241 0.003  7 0 no  0.066 0 0 
       1 10 ARG QB  7 no  100.0  99.0 0.534 0.539 0.005  8 0 no  0.125 0 0 
       1 20 GLN QE  6 no   87.5  21.8 0.067 0.306 0.240  8 0 yes 1.400 3 5 
       1 26 PHE QB  4 no  100.0  96.3 0.220 0.229 0.009 12 0 no  0.135 0 0 
       1 38 PHE QB  3 no  100.0  99.9 2.505 2.507 0.003 12 0 no  0.092 0 0 
       1 39 SER QB 13 no  100.0 100.0 0.097 0.097 0.000  5 0 no  0.000 0 0 
       1 40 LEU QB  2 no  100.0  99.6 0.625 0.628 0.002 13 1 no  0.070 0 0 
       1 41 SER QB  1 no  100.0  99.5 3.140 3.157 0.017 16 0 no  0.121 0 0 
       1 46 ASN QD 18 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 50 HIS QB 12 no  100.0  92.8 0.210 0.226 0.016  5 0 no  0.144 0 0 
       1 51 PHE QB  5 no  100.0  99.8 1.530 1.533 0.004 11 1 no  0.096 0 0 
       1 55 ARG QB 10 no  100.0  99.9 0.158 0.158 0.000  6 0 no  0.028 0 0 
       1 56 ASP QB 16 no    8.3 100.0 0.000 0.000 0.000  3 0 no  0.000 0 0 
       1 72 ASN QD 15 yes 100.0  98.6 0.158 0.160 0.002  4 0 no  0.204 0 0 
       1 74 LEU QB  8 no  100.0 100.0 0.083 0.083 0.000  7 0 no  0.005 0 0 
       1 87 GLN QB 11 no  100.0  99.7 0.030 0.030 0.000  5 0 no  0.036 0 0 
       1 87 GLN QE 17 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
    stop_

save_

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