NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype
372053 1d2j cing 4-filtered-FRED Wattos check stereo assignment distance


data_1d2j


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        41
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      2.4
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.105
    _Stereo_assign_list.Total_e_high_states  18.683
    _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 CYS QB 21 no   25.0  93.3 0.252 0.270 0.018  7 0 no 0.191 0 0 
       1  5 ARG QB 20 no   85.0  99.7 0.336 0.337 0.001  8 1 no 0.127 0 0 
       1  5 ARG QG 37 no   95.0  98.1 0.091 0.093 0.002  4 0 no 0.092 0 0 
       1  6 PRO QB 28 no  100.0   0.0 0.000 0.000 0.000  6 4 no 0.000 0 0 
       1  6 PRO QD 11 no  100.0   0.0 0.000 0.000 0.000 11 6 no 0.000 0 0 
       1  6 PRO QG 23 no  100.0   0.0 0.000 0.000 0.000  7 7 no 0.000 0 0 
       1  7 ASP QB 32 no   30.0  54.0 0.001 0.002 0.001  5 0 no 0.130 0 0 
       1  8 GLU QG  2 no  100.0  99.5 2.431 2.444 0.013 15 2 no 0.164 0 0 
       1  9 PHE QB 15 no   20.0  59.9 0.000 0.000 0.000 10 2 no 0.029 0 0 
       1 10 GLN QB 22 no  100.0 100.0 0.069 0.069 0.000  7 1 no 0.000 0 0 
       1 10 GLN QE 38 no  100.0   0.0 0.000 0.001 0.001  4 2 no 0.046 0 0 
       1 11 CYS QB 17 no  100.0  99.8 1.327 1.330 0.003  9 0 no 0.125 0 0 
       1 12 SER QB 27 no   55.0 100.0 0.055 0.055 0.000  6 0 no 0.000 0 0 
       1 13 ASP QB 26 no   15.0 100.0 0.019 0.019 0.000  6 0 no 0.005 0 0 
       1 14 GLY QA 36 no  100.0 100.0 0.000 0.000 0.000  4 0 no 0.009 0 0 
       1 15 ASN QB 31 no  100.0  97.7 0.161 0.165 0.004  5 0 no 0.174 0 0 
       1 15 ASN QD 40 no    5.0  75.7 0.011 0.014 0.003  2 1 no 0.115 0 0 
       1 16 CYS QB  4 no  100.0  96.3 0.292 0.303 0.011 14 2 no 0.135 0 0 
       1 17 ILE QG  1 no  100.0  99.2 1.853 1.868 0.015 15 2 no 0.187 0 0 
       1 18 HIS QB 14 no   85.0  93.0 0.013 0.014 0.001 10 0 no 0.083 0 0 
       1 19 GLY QA 13 yes 100.0 100.0 0.131 0.131 0.000 10 0 no 0.010 0 0 
       1 20 SER QB 35 no   25.0  98.2 0.009 0.009 0.000  4 0 no 0.044 0 0 
       1 21 ARG QB 12 no  100.0 100.0 0.003 0.003 0.000 10 0 no 0.083 0 0 
       1 22 GLN QB  7 no  100.0  99.9 4.174 4.178 0.004 12 6 no 0.104 0 0 
       1 22 GLN QE 39 no  100.0   0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1 22 GLN QG 10 no  100.0  99.6 0.909 0.913 0.003 11 6 no 0.098 0 0 
       1 23 CYS QB 34 no  100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 24 ASP QB 30 no  100.0  99.8 1.551 1.555 0.004  5 0 no 0.202 0 0 
       1 25 ARG QB 25 no  100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 28 ASP QB 16 no  100.0 100.0 0.096 0.096 0.000  9 0 no 0.000 0 0 
       1 29 CYS QB  3 no  100.0  99.8 0.635 0.636 0.001 14 1 no 0.082 0 0 
       1 31 ASP QB 29 no   25.0 100.0 0.036 0.036 0.000  5 0 no 0.000 0 0 
       1 32 LEU QB  9 no   25.0  91.0 0.097 0.107 0.010 11 4 no 0.109 0 0 
       1 32 LEU QD  5 no  100.0 100.0 1.430 1.430 0.000 14 3 no 0.016 0 0 
       1 33 SER QB 19 no  100.0 100.0 0.127 0.127 0.000  8 1 no 0.020 0 0 
       1 34 ASP QB  6 no  100.0  99.9 1.773 1.775 0.002 12 0 no 0.105 0 0 
       1 35 GLU QG 18 no   25.0  99.8 0.244 0.244 0.000  8 0 no 0.080 0 0 
       1 36 VAL QG  8 no   45.0 100.0 0.001 0.001 0.000 11 1 no 0.000 0 0 
       1 37 GLY QA 33 no  100.0 100.0 0.013 0.013 0.000  4 0 no 0.118 0 0 
       1 38 CYS QB 24 no   55.0  98.2 0.439 0.447 0.008  6 0 no 0.262 0 0 
       1 40 ASN QB 41 no  100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
    stop_

save_



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