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
500950 2rre 11250 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2rre


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        52
    _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          20
    _Stereo_assign_list.Total_e_low_states   0.004
    _Stereo_assign_list.Total_e_high_states  141.473
    _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 11 VAL QG 50 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 13 VAL QG 49 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 16 LYS QB 48 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.060 0 0 
       1 17 LEU QB 35 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 17 LEU QD  4 no 100.0 100.0 13.245 13.245 0.000 34 14 no 0.021 0 0 
       1 18 LYS QB  9 no 100.0 100.0  2.266  2.266 0.000 18  4 no 0.011 0 0 
       1 18 LYS QE 34 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 18 LYS QG  8 no 100.0 100.0  2.207  2.207 0.000 19  5 no 0.005 0 0 
       1 19 GLN QG 21 no 100.0 100.0  3.739  3.739 0.000  9  1 no 0.010 0 0 
       1 20 ARG QB 14 no 100.0 100.0  4.411  4.412 0.000 13  2 no 0.027 0 0 
       1 21 VAL QG  1 no 100.0 100.0 42.222 42.223 0.001 51 25 no 0.035 0 0 
       1 22 ILE QG 18 no 100.0 100.0  3.960  3.960 0.000 10  1 no 0.014 0 0 
       1 23 GLN QE 47 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 24 TYR QB 10 no 100.0 100.0  4.117  4.117 0.000 16  9 no 0.007 0 0 
       1 25 LEU QB 19 no 100.0 100.0  2.302  2.302 0.000 10  2 no 0.003 0 0 
       1 25 LEU QD  5 no 100.0 100.0  7.975  7.977 0.001 24  5 no 0.043 0 0 
       1 28 ASN QD 46 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.005 0 0 
       1 30 CYS QB 52 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.007 0 0 
       1 31 GLY QA 36 no 100.0 100.0  1.602  1.602 0.000  3  2 no 0.005 0 0 
       1 33 TYR QB 33 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.012 0 0 
       1 34 VAL QG 16 no   0.0   0.0  0.000  0.000 0.000 12  6 no 0.013 0 0 
       1 35 ASP QB 32 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.002 0 0 
       1 37 GLY QA 25 no 100.0 100.0  0.193  0.193 0.000  6  0 no 0.000 0 0 
       1 38 ILE QG 45 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 39 LEU QB 24 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.003 0 0 
       1 39 LEU QD 11 no   0.0   0.0  0.000  0.000 0.000 16 12 no 0.013 0 0 
       1 42 ASP QB 22 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.008 0 0 
       1 43 LEU QB  6 no 100.0 100.0  1.841  1.841 0.000 21 11 no 0.010 0 0 
       1 43 LEU QD  2 no 100.0 100.0 14.861 14.861 0.000 50 24 no 0.014 0 0 
       1 44 GLN QB 31 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 44 GLN QG 30 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 46 LEU QB 44 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.002 0 0 
       1 46 LEU QD 15 no 100.0 100.0  0.196  0.196 0.000 12  5 no 0.000 0 0 
       1 47 TYR QB 12 no 100.0 100.0  6.336  6.336 0.000 14  3 no 0.007 0 0 
       1 50 ASP QB 51 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.001 0 0 
       1 52 GLY QA 43 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.004 0 0 
       1 55 LYS QB 42 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 59 PHE QB 29 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 60 ARG QB 17 no 100.0 100.0  1.487  1.487 0.000 10  0 no 0.006 0 0 
       1 61 ILE QG 28 no 100.0 100.0  1.943  1.943 0.000  4  0 no 0.000 0 0 
       1 62 GLN QE 41 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 63 VAL QG  7 no 100.0   0.0  0.000  0.000 0.000 20  8 no 0.014 0 0 
       1 64 GLU QB 20 no 100.0 100.0  0.939  0.939 0.000  9  0 no 0.001 0 0 
       1 64 GLU QG 40 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.003 0 0 
       1 66 VAL QG  3 no 100.0 100.0 23.044 23.045 0.001 44 11 no 0.032 0 0 
       1 67 PHE QB 13 no 100.0 100.0  2.582  2.582 0.000 13  2 no 0.011 0 0 
       1 71 SER QB 27 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.008 0 0 
       1 73 GLU QB 23 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 73 GLU QG 39 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 75 GLU QB 26 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 75 GLU QG 38 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 76 LEU QD 37 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.003 0 0 
    stop_

save_



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