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
461814 2e7k 11226 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2e7k


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        94
    _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   0.006
    _Stereo_assign_list.Total_e_high_states  182.576
    _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  7 GLY QA 91 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  8 ARG QG 79 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.004 0 0 
       1  9 MET QB 58 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.003 0 0 
       1  9 MET QG 78 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.067 0 0 
       1 10 VAL QG 25 no 100.0 100.0 12.483 12.483 0.000 11  0 no 0.000 0 0 
       1 11 GLY QA 57 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 12 ILE QG 90 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.001 0 0 
       1 13 ARG QB 56 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 14 LYS QB 49 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1 14 LYS QE 22 no 100.0   0.0  0.000  0.001 0.001 14  8 no 0.054 0 0 
       1 14 LYS QG 62 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1 17 GLY QA 89 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 18 GLU QG 41 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.003 0 0 
       1 20 LEU QB 64 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 20 LEU QD 24 no 100.0   0.0  0.000  0.000 0.000 12  8 no 0.001 0 0 
       1 21 GLY QA 81 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 22 VAL QG  2 no 100.0 100.0  6.686  6.686 0.000 39 11 no 0.010 0 0 
       1 24 PHE QB  6 no 100.0 100.0  2.507  2.507 0.000 27 15 no 0.008 0 0 
       1 25 ARG QB 63 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 25 ARG QD 34 no 100.0   0.0  0.000  0.000 0.000 10  8 no 0.016 0 0 
       1 26 VAL QG 55 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 27 GLU QB 77 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 27 GLU QG 76 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.026 0 0 
       1 30 GLU QB 75 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 30 GLU QG 40 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.002 0 0 
       1 31 LEU QB 12 no 100.0 100.0  1.550  1.550 0.000 17 10 no 0.000 0 0 
       1 31 LEU QD  1 no 100.0 100.0 21.743 21.743 0.000 47 19 no 0.011 0 0 
       1 32 VAL QG 48 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.004 0 0 
       1 33 ILE QG  7 no 100.0 100.0  3.838  3.838 0.000 23  7 no 0.000 0 0 
       1 35 ARG QG 39 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 36 ILE QG 16 no 100.0 100.0  1.203  1.203 0.000 15  3 no 0.004 0 0 
       1 37 LEU QB 61 no 100.0 100.0  1.450  1.450 0.000  6  2 no 0.000 0 0 
       1 37 LEU QD 88 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 38 HIS QB 87 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 40 GLY QA 74 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.003 0 0 
       1 41 MET QB 13 no 100.0 100.0  0.431  0.431 0.000 16  4 no 0.001 0 0 
       1 41 MET QG 31 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.003 0 0 
       1 42 VAL QG 30 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.000 0 0 
       1 44 GLN QG 38 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.029 0 0 
       1 45 GLN QB 46 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.016 0 0 
       1 45 GLN QE 94 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 45 GLN QG 45 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.015 0 0 
       1 47 LEU QB 32 no 100.0 100.0  2.445  2.445 0.000 10  4 no 0.001 0 0 
       1 47 LEU QD 15 no 100.0 100.0 11.931 11.931 0.000 16  9 no 0.000 0 0 
       1 48 LEU QB 18 no 100.0 100.0  0.758  0.758 0.000 15  5 no 0.000 0 0 
       1 48 LEU QD 11 no 100.0 100.0 21.782 21.782 0.000 17  8 no 0.022 0 0 
       1 49 HIS QB 73 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 50 VAL QG 37 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 51 GLY QA 65 no 100.0 100.0  1.518  1.518 0.000  5  0 no 0.000 0 0 
       1 52 ASP QB  4 no 100.0 100.0  4.721  4.721 0.000 30  7 no 0.005 0 0 
       1 53 ILE QG 72 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 54 ILE QG 21 no 100.0   0.0  0.000  0.000 0.000 14  4 no 0.000 0 0 
       1 55 LYS QB 33 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.035 0 0 
       1 55 LYS QE 51 no 100.0   0.0  0.000  0.000 0.000  8  8 no 0.035 0 0 
       1 55 LYS QG 86 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 56 GLU QB 29 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.000 0 0 
       1 57 VAL QG 54 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 58 ASN QB 93 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 58 ASN QD 60 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1 59 GLY QA 80 no 100.0 100.0  3.005  3.005 0.000  4  2 no 0.025 0 0 
       1 60 GLN QB 59 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1 60 GLN QG 92 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 61 PRO QB 85 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 61 PRO QD 47 no 100.0 100.0  1.005  1.005 0.000  8  4 no 0.000 0 0 
       1 62 VAL QG 10 no 100.0 100.0  3.669  3.669 0.000 20  5 no 0.030 0 0 
       1 65 ASP QB 71 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 66 PRO QB  9 no 100.0 100.0  4.225  4.225 0.000 21 11 no 0.023 0 0 
       1 66 PRO QD 70 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 66 PRO QG 23 no 100.0 100.0  0.296  0.296 0.000 13  5 no 0.003 0 0 
       1 67 ARG QG 44 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.001 0 0 
       1 69 LEU QB  8 no 100.0 100.0  4.108  4.108 0.000 22 11 no 0.004 0 0 
       1 69 LEU QD  3 no 100.0 100.0 17.493 17.493 0.000 35 15 no 0.002 0 0 
       1 70 GLN QE 84 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 70 GLN QG 36 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 71 GLU QB 69 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.032 0 0 
       1 72 LEU QB 27 no 100.0 100.0  1.507  1.508 0.000 11  5 no 0.025 0 0 
       1 72 LEU QD 17 no 100.0 100.0  3.256  3.256 0.000 15  4 no 0.008 0 0 
       1 73 LEU QB 26 no 100.0 100.0  1.733  1.733 0.000 11  4 no 0.007 0 0 
       1 73 LEU QD 14 no 100.0 100.0 23.597 23.597 0.000 16  6 no 0.000 0 0 
       1 74 ARG QD 28 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.033 0 0 
       1 74 ARG QG 35 no 100.0 100.0  1.791  1.791 0.000  9  0 no 0.000 0 0 
       1 75 ASN QD 83 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 77 SER QB 53 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 80 VAL QG  5 no 100.0 100.0 14.060 14.060 0.000 28  6 no 0.003 0 0 
       1 81 ILE QG 68 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.007 0 0 
       1 82 LEU QB 43 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.002 0 0 
       1 82 LEU QD 42 no 100.0 100.0  4.458  4.458 0.000  8  2 no 0.000 0 0 
       1 83 LYS QD 67 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.002 0 0 
       1 83 LYS QE 66 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 83 LYS QG 20 no 100.0 100.0  1.329  1.329 0.000 14  2 no 0.000 0 0 
       1 85 LEU QB 19 no 100.0  99.8  1.993  1.997 0.004 14  2 no 0.094 0 0 
       1 85 LEU QD 50 no 100.0   0.0  0.000  0.000 0.000  8  6 no 0.003 0 0 
       1 86 SER QB 82 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 87 GLY QA 52 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
    stop_

save_



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