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
507516 2emv 10224 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2emv


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        38
    _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   0.005
    _Stereo_assign_list.Total_e_high_states  101.641
    _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  9 ARG QB 33 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 10 GLU QB 38 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 10 GLU QG 32 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.003 0 0 
       1 11 LYS QB 18 no 100.0 100.0  0.479  0.479 0.000 10  0 no 0.011 0 0 
       1 11 LYS QG 27 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 12 PRO QB 26 no 100.0 100.0  0.887  0.887 0.000  6  0 no 0.000 0 0 
       1 12 PRO QG 12 no 100.0 100.0  1.408  1.408 0.000 14  0 no 0.007 0 0 
       1 13 TYR QB  3 no 100.0 100.0  7.928  7.929 0.000 26  9 no 0.021 0 0 
       1 14 GLU QG 15 no 100.0  99.9  2.534  2.536 0.002 13  2 no 0.059 0 0 
       1 15 CYS QB  5 no 100.0 100.0  2.698  2.698 0.000 24  7 no 0.006 0 0 
       1 16 SER QB 37 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 17 GLU QG 25 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.010 0 0 
       1 18 CYS QB 21 no 100.0 100.0  2.300  2.300 0.000  9  1 no 0.007 0 0 
       1 19 GLY QA 19 no 100.0  99.9  1.898  1.899 0.002 10  3 no 0.059 0 0 
       1 20 LYS QB 10 no 100.0 100.0  0.773  0.773 0.000 17  5 no 0.000 0 0 
       1 20 LYS QD 36 no 100.0   0.0  0.000  0.001 0.001  2  0 no 0.098 0 0 
       1 20 LYS QG 24 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 22 PHE QB  2 no 100.0 100.0  4.230  4.230 0.000 28 12 no 0.045 0 0 
       1 23 ILE QG 31 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 24 ARG QB 16 no 100.0 100.0  2.670  2.670 0.000 11  5 no 0.007 0 0 
       1 25 ASN QB 22 no 100.0 100.0  0.473  0.473 0.000  9  2 no 0.000 0 0 
       1 25 ASN QD  8 no 100.0 100.0  2.982  2.982 0.000 20  8 no 0.010 0 0 
       1 27 GLN QB  9 no 100.0 100.0  1.010  1.010 0.000 18  6 no 0.003 0 0 
       1 27 GLN QE 23 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.020 0 0 
       1 27 GLN QG 14 no 100.0   0.0  0.000  0.000 0.000 14  4 no 0.014 0 0 
       1 28 LEU QB  4 no 100.0 100.0  2.233  2.233 0.000 25 11 no 0.008 0 0 
       1 28 LEU QD  1 no 100.0 100.0 37.115 37.115 0.000 52 18 no 0.006 0 0 
       1 29 ILE QG 11 no 100.0 100.0  3.930  3.930 0.000 15  4 no 0.006 0 0 
       1 30 VAL QG  6 no 100.0 100.0 16.527 16.527 0.000 21  1 no 0.000 0 0 
       1 31 HIS QB 13 no 100.0 100.0  2.000  2.000 0.000 14  2 no 0.010 0 0 
       1 32 GLN QB  7 no 100.0 100.0  3.868  3.868 0.000 20  4 no 0.007 0 0 
       1 32 GLN QE 29 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1 32 GLN QG 28 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1 33 ARG QB 30 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 33 ARG QG 20 no 100.0 100.0  1.195  1.195 0.000  9  0 no 0.011 0 0 
       1 35 HIS QB 17 no 100.0 100.0  2.500  2.500 0.000 10  0 no 0.009 0 0 
       1 38 GLU QB 35 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 40 GLY QA 34 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
    stop_

save_



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Contact the webmaster for help, if required. Thursday, July 16, 2020 1:26:10 AM GMT (wattos1)