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
523871 2kpn 16561 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kpn


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        97
    _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   0.027
    _Stereo_assign_list.Total_e_high_states  201.097
    _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  8 ASP QB 30 no  80.0  99.6  0.147  0.147 0.001 12  0 no 0.081 0 0 
       1  9 LEU QB 50 no 100.0 100.0  0.379  0.379 0.000  9  4 no 0.000 0 0 
       1  9 LEU QD 19 no 100.0 100.0  6.370  6.371 0.001 17  4 no 0.101 0 0 
       1 10 GLU QB 44 no  95.0  99.9  0.799  0.800 0.001 10  4 no 0.101 0 0 
       1 10 GLU QG 46 no 100.0   0.0  0.000  0.001 0.001 10  6 no 0.074 0 0 
       1 11 PRO QB 36 no 100.0   0.0  0.000  0.000 0.000 12  6 no 0.002 0 0 
       1 11 PRO QD 16 no  85.0  99.8  0.357  0.358 0.001 20  8 no 0.089 0 0 
       1 11 PRO QG 24 no 100.0 100.0  0.808  0.808 0.000 16  9 no 0.032 0 0 
       1 12 LYS QB 57 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 12 LYS QG 86 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 13 LEU QB 23 no 100.0  99.9  0.322  0.322 0.000 16  6 no 0.053 0 0 
       1 13 LEU QD  1 no 100.0 100.0 19.709 19.710 0.000 44  9 no 0.064 0 0 
       1 15 VAL QG  3 no 100.0 100.0 19.086 19.086 0.000 42 19 no 0.033 0 0 
       1 16 PRO QB 85 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.037 0 0 
       1 16 PRO QD 21 no 100.0  97.3  0.110  0.113 0.003 17 10 no 0.088 0 0 
       1 16 PRO QG 49 no 100.0 100.0  2.759  2.759 0.000  9  4 no 0.028 0 0 
       1 17 VAL QG 48 no 100.0 100.0  1.099  1.099 0.000  9  1 no 0.000 0 0 
       1 18 GLY QA 43 no 100.0  99.9  0.249  0.249 0.000 10  4 no 0.040 0 0 
       1 21 ILE QG 71 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1 22 HIS QB 84 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 23 VAL QG 11 no 100.0 100.0 14.605 14.606 0.000 29  2 no 0.054 0 0 
       1 25 ASP QB 56 no   0.0   0.0  0.000  0.000 0.000  8  0 no 0.040 0 0 
       1 27 PHE QB 55 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.015 0 0 
       1 28 VAL QG 12 no 100.0 100.0 20.716 20.719 0.003 24  4 no 0.137 0 0 
       1 29 PRO QB 59 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.026 0 0 
       1 29 PRO QD 41 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.000 0 0 
       1 29 PRO QG 27 no  80.0 100.0  0.422  0.422 0.000 14  6 no 0.032 0 0 
       1 30 MET QB 70 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1 30 MET QG 83 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 32 GLU QG 54 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.023 0 0 
       1 33 VAL QG  9 no 100.0 100.0  7.797  7.797 0.000 32  9 no 0.033 0 0 
       1 34 LEU QB 25 no  55.0  99.6  0.229  0.230 0.001 15  5 no 0.069 0 0 
       1 34 LEU QD 35 no 100.0   0.0  0.000  0.001 0.001 12  4 no 0.062 0 0 
       1 36 ILE QG 60 no 100.0 100.0  1.317  1.317 0.000  7  0 no 0.000 0 0 
       1 37 ASP QB 15 no 100.0  99.9  0.387  0.387 0.000 20  7 no 0.052 0 0 
       1 38 LYS QB 82 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 38 LYS QG 68 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 39 GLU QB 81 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 39 GLU QG 80 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 40 ASP QB 45 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.028 0 0 
       1 41 GLY QA 73 no 100.0 100.0  0.094  0.094 0.000  6  4 no 0.000 0 0 
       1 42 ASP QB 42 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1 43 LEU QB 72 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 43 LEU QD  6 no 100.0 100.0  8.232  8.234 0.002 37 13 no 0.075 0 0 
       1 45 SER QB 97 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 46 LYS QB 61 no 100.0 100.0  0.863  0.863 0.000  7  1 no 0.000 0 0 
       1 46 LYS QG 40 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.030 0 0 
       1 47 ILE QG 31 no 100.0 100.0  0.350  0.350 0.000 12  1 no 0.000 0 0 
       1 48 LYS QB 53 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 48 LYS QG 67 no 100.0   0.0  0.000  0.002 0.002  6  0 no 0.153 0 0 
       1 49 VAL QG 10 no 100.0 100.0  6.352  6.352 0.000 31  8 no 0.033 0 0 
       1 50 ASP QB 29 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.054 0 0 
       1 51 GLY QA 62 no 100.0 100.0  1.319  1.320 0.000  7  2 no 0.027 0 0 
       1 52 GLU QG 79 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 53 VAL QG  8 no 100.0 100.0 11.529 11.529 0.000 33  9 no 0.026 0 0 
       1 54 ASP QB 34 no 100.0   0.0  0.000  0.001 0.001 12  4 no 0.075 0 0 
       1 57 LYS QB 33 no 100.0   0.0  0.000  0.001 0.001 12  4 no 0.075 0 0 
       1 57 LYS QG 52 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 59 GLY QA 96 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 61 TYR QB 69 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.004 0 0 
       1 62 VAL QG 32 no 100.0 100.0  7.359  7.359 0.000 12  2 no 0.068 0 0 
       1 63 LEU QB 26 no  70.0 100.0  0.078  0.078 0.000 15  7 no 0.000 0 0 
       1 63 LEU QD  2 no 100.0 100.0 13.848 13.849 0.000 44 19 no 0.027 0 0 
       1 65 TYR QB 22 no  70.0 100.0  0.017  0.017 0.000 16  6 no 0.000 0 0 
       1 67 VAL QG  7 no 100.0 100.0  9.784  9.784 0.000 36 10 no 0.000 0 0 
       1 69 ASP QB 58 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.057 0 0 
       1 71 LYS QB 66 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 71 LYS QG 78 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 72 GLY QA 87 no  95.0 100.0  0.658  0.658 0.000  3  0 no 0.006 0 0 
       1 74 GLU QB 47 no 100.0  99.9  0.143  0.143 0.000  9  0 no 0.039 0 0 
       1 74 GLU QG 39 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1 75 VAL QG 13 no   0.0   0.0  0.000  0.000 0.000 24 12 no 0.056 0 0 
       1 78 LYS QB 18 no 100.0 100.0  0.396  0.396 0.000 17  2 no 0.000 0 0 
       1 78 LYS QG 28 no 100.0 100.0  0.130  0.130 0.000 12  0 no 0.000 0 0 
       1 79 GLN QB 20 no 100.0  99.9  2.965  2.967 0.003 17  9 no 0.088 0 0 
       1 79 GLN QE 14 no  75.0  99.3  0.082  0.083 0.001 24 17 no 0.067 0 0 
       1 79 GLN QG 37 no 100.0 100.0  0.543  0.543 0.000 11  5 no 0.000 0 0 
       1 81 VAL QG  4 no 100.0 100.0 15.827 15.827 0.000 39 12 no 0.000 0 0 
       1 83 VAL QG  5 no 100.0 100.0 14.363 14.363 0.000 37  3 no 0.000 0 0 
       1 84 LYS QB 38 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1 85 VAL QG 17 no 100.0 100.0  8.469  8.471 0.002 18  1 no 0.071 0 0 
       1 86 ARG QB 65 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 86 ARG QG 64 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.005 0 0 
       1 87 GLU QB 77 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 88 GLU QB 95 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 89 VAL QG 51 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 90 LYS QB 63 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 90 LYS QG 76 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 93 LYS QB 94 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 93 LYS QG 93 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 94 PRO QB 92 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 94 PRO QD 91 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 95 ILE QG 75 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.006 0 0 
       1 96 LEU QB 90 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 96 LEU QD 74 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.042 0 0 
       1 97 GLU QB 89 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 97 GLU QG 88 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
    stop_

save_



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