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
471006 2kz6 16999 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kz6


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        91
    _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   0.296
    _Stereo_assign_list.Total_e_high_states  103.197
    _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 LEU QB 24 no 100.0 100.0  1.205  1.205 0.000 15  4 no 0.000 0 0 
       1   4 LEU QD  4 no 100.0  99.8  4.409  4.416 0.007 30  4 no 0.178 0 0 
       1   5 LEU QD 18 no 100.0   0.0  0.000  0.001 0.001 20  4 no 0.125 0 0 
       1   6 HIS QB 62 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1   7 SER QB 64 no 100.0   0.0  0.000  0.004 0.004  6  2 no 0.145 0 0 
       1   8 VAL QG 15 no 100.0   0.0  0.000  0.000 0.000 20  0 no 0.000 0 0 
       1  11 PRO QD 30 no  90.0 100.0  1.299  1.300 0.000 12  2 no 0.065 0 0 
       1  11 PRO QG 91 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  12 ARG QB 37 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.047 0 0 
       1  12 ARG QG 36 no 100.0   0.0  0.000  0.004 0.004 10  0 no 0.274 0 0 
       1  13 GLY QA 90 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  14 GLU QG 47 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  15 ILE QG 21 no 100.0 100.0  0.439  0.439 0.000 16  2 no 0.000 0 0 
       1  16 LEU QB 19 no 100.0 100.0  0.485  0.485 0.000 17  6 no 0.030 0 0 
       1  16 LEU QD  8 no 100.0  99.9 16.153 16.164 0.010 26 10 no 0.145 0 0 
       1  17 ASN QD 65 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.039 0 0 
       1  18 VAL QG 12 no 100.0   0.0  0.000  0.023 0.023 22  4 no 0.241 0 0 
       1  19 SER QB 78 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.038 0 0 
       1  20 GLU QG 14 no 100.0  98.7  1.448  1.466 0.019 21  4 no 0.243 0 0 
       1  21 GLN QB 77 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  21 GLN QE 89 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  22 GLU QB 29 no 100.0 100.0  0.182  0.182 0.000 12  2 no 0.028 0 0 
       1  22 GLU QG 26 no 100.0   0.0  0.000  0.023 0.023 14  8 no 0.241 0 0 
       1  24 ARG QD 88 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  24 ARG QG 23 no 100.0 100.0  1.240  1.240 0.000 15  0 no 0.024 0 0 
       1  25 ASP QB 46 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  26 VAL QG  6 no 100.0 100.0 11.877 11.877 0.000 27  8 no 0.028 0 0 
       1  27 PHE QB  7 no 100.0  99.8  0.106  0.106 0.000 26  5 no 0.065 0 0 
       1  28 GLY QA 40 no 100.0 100.0  1.518  1.518 0.000  9  1 no 0.033 0 0 
       1  31 GLU QB 87 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  31 GLU QG 76 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  32 GLN QB 75 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  32 GLN QE 86 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  34 ILE QG 43 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  36 ASP QB 35 no 100.0  98.2  0.828  0.843 0.015 10  0 no 0.211 0 0 
       1  38 ARG QG 74 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.035 0 0 
       1  39 LYS QG 45 no 100.0   0.0  0.000  0.007 0.007  8  2 no 0.153 0 0 
       1  43 LEU QB 31 no  95.0 100.0  0.779  0.779 0.000 12  3 no 0.045 0 0 
       1  43 LEU QD 13 no 100.0  99.7  7.376  7.396 0.021 22  5 no 0.286 0 0 
       1  44 GLN QB 34 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  44 GLN QE 85 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  46 LEU QB 80 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  46 LEU QD  2 no 100.0  99.9 19.819 19.832 0.013 31  7 no 0.203 0 0 
       1  48 ILE QG 33 no 100.0 100.0  0.572  0.572 0.000 11  0 no 0.000 0 0 
       1  49 GLU QB 16 no 100.0  99.9  2.076  2.077 0.001 20  1 no 0.118 0 0 
       1  49 GLU QG 28 no 100.0   0.0  0.000  0.016 0.016 12  2 no 0.203 0 0 
       1  51 ASP QB 61 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  52 GLU QB 60 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  52 GLU QG 25 no 100.0   0.0  0.000  0.000 0.000 14  0 no 0.000 0 0 
       1  53 ARG QD 52 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.001 0 0 
       1  54 LEU QB 51 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  54 LEU QD 22 no 100.0   0.0  0.000  0.000 0.000 16  4 no 0.071 0 0 
       1  55 ARG QD 73 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  58 ASP QB 59 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  59 TRP QB 72 no 100.0 100.0  0.092  0.092 0.000  4  0 no 0.000 0 0 
       1  61 GLN QB 71 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  61 GLN QE 32 no 100.0   0.0  0.000  0.002 0.002 12  4 no 0.167 0 0 
       1  61 GLN QG 42 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  63 GLN QE 84 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  64 ASP QB 70 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  65 VAL QG  3 no 100.0  99.7  2.232  2.240 0.008 31  8 no 0.209 0 0 
       1  66 VAL QG 58 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  67 LEU QB  9 no 100.0  99.7  1.955  1.961 0.006 25 10 no 0.197 0 0 
       1  67 LEU QD  1 no 100.0  99.8 10.606 10.627 0.021 51 14 no 0.198 0 0 
       1  70 ASP QB 57 no 100.0   0.0  0.000  0.006 0.006  6  0 no 0.142 0 0 
       1  71 GLN QB 10 no 100.0 100.0  2.920  2.920 0.000 24 11 no 0.000 0 0 
       1  71 GLN QE 38 no  65.0  99.5  0.397  0.399 0.002 10  5 no 0.143 0 0 
       1  72 LYS QD 27 no 100.0  98.5  1.930  1.959 0.029 12  0 no 0.235 0 0 
       1  72 LYS QE 53 no 100.0   0.0  0.000  0.005 0.005  8  6 no 0.209 0 0 
       1  72 LYS QG 69 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  75 TRP QB 50 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  77 LYS QG 68 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  78 TYR QB 56 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  80 GLN QB 49 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  80 GLN QE 20 no 100.0  98.5  0.895  0.909 0.014 17  8 no 0.283 0 0 
       1  80 GLN QG 83 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  82 LEU QB 67 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  82 LEU QD  5 no 100.0   0.0  0.000  0.021 0.021 28  8 no 0.298 0 0 
       1  83 ARG QB 63 no   0.0   0.0  0.000  0.001 0.001  6  2 no 0.064 0 0 
       1  83 ARG QD 79 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.077 0 0 
       1  83 ARG QG 82 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  84 ASP QB 66 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  95 ILE QG 81 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.047 0 0 
       1  96 VAL QG 55 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  97 TRP QB 48 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.011 0 0 
       1  98 PRO QB 41 no 100.0   0.0  0.000  0.001 0.001  8  0 no 0.133 0 0 
       1 100 LEU QD 17 no 100.0   0.0  0.000  0.001 0.001 20  2 no 0.124 0 0 
       1 101 PRO QB 54 no  50.0 100.0  0.029  0.029 0.000  6  0 no 0.000 0 0 
       1 101 PRO QD 11 no 100.0  99.3  1.293  1.302 0.009 22  2 no 0.182 0 0 
       1 101 PRO QG 39 no 100.0 100.0  1.192  1.192 0.000  9  1 no 0.000 0 0 
       1 102 VAL QG 44 no 100.0 100.0  7.547  7.550 0.004  8  1 no 0.166 0 0 
    stop_

save_



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