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
438718 2k5d 15829 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2k5d


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        131
    _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   0.059
    _Stereo_assign_list.Total_e_high_states  99.835
    _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   3 ARG QB  54 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1   4 LEU QB 102 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1   4 LEU QD  16 no 100.0  99.6  1.378  1.383 0.005 14  4 no 0.153 0 0 
       1   6 ASN QB 128 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1   7 GLY QA 127 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1   8 ILE QG  53 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1   9 VAL QG  92 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  10 LEU QD  34 no   0.0   0.0  0.000  0.003 0.003  8  0 no 0.118 0 0 
       1  11 ASP QB  91 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.054 0 0 
       1  12 LYS QG  52 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.075 0 0 
       1  16 PHE QB  98 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  17 GLY QA  90 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  18 GLU QG  89 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  19 LEU QB 131 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  19 LEU QD   4 no 100.0 100.0  8.800  8.800 0.000 27  7 no 0.026 0 0 
       1  20 LYS QB 126 no 100.0   0.0  0.000  0.001 0.001  2  0 no 0.072 0 0 
       1  20 LYS QD 125 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  20 LYS QG  88 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  21 PHE QB  31 no  80.0 100.0  0.144  0.144 0.000  9  3 no 0.000 0 0 
       1  22 SER QB  60 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  24 LEU QB  44 no  75.0 100.0  0.376  0.376 0.000  8  5 no 0.000 0 0 
       1  24 LEU QD   1 no 100.0  99.9  0.912  0.912 0.001 36 11 no 0.069 0 0 
       1  25 ARG QD  51 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.007 0 0 
       1  25 ARG QG  87 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  26 ARG QB  43 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  26 ARG QD  61 no 100.0   0.0  0.000  0.000 0.000  6  6 no 0.000 0 0 
       1  26 ARG QG  30 no 100.0  99.6  1.060  1.064 0.004  9  2 no 0.110 0 0 
       1  27 GLU QB  23 no 100.0  99.9  0.259  0.259 0.000 11  1 no 0.048 0 0 
       1  27 GLU QG  18 no 100.0 100.0  1.541  1.542 0.001 13  5 no 0.068 0 0 
       1  28 VAL QG  10 no 100.0 100.0  8.266  8.266 0.000 21  4 no 0.038 0 0 
       1  29 ARG QB  37 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  29 ARG QG  86 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.026 0 0 
       1  30 ILE QG  20 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.000 0 0 
       1  31 GLN QB  33 no  90.0 100.0  0.034  0.034 0.000  8  0 no 0.000 0 0 
       1  31 GLN QE  99 no 100.0 100.0  1.646  1.647 0.000  4  3 no 0.039 0 0 
       1  31 GLN QG  15 no  30.0  99.9  0.015  0.015 0.000 15  5 no 0.017 0 0 
       1  32 ASN QB  25 no 100.0 100.0  0.445  0.445 0.000 11  2 no 0.000 0 0 
       1  32 ASN QD  27 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.086 0 0 
       1  33 GLU QG  85 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  34 ASP QB  84 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  35 GLY QA  62 no  50.0 100.0  0.077  0.077 0.000  5  4 no 0.000 0 0 
       1  36 SER QB  83 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  37 VAL QG   8 no 100.0 100.0 10.140 10.144 0.004 22  8 no 0.136 0 0 
       1  38 SER QB   7 no 100.0  99.9  0.982  0.983 0.001 24  4 no 0.056 0 0 
       1  39 ASP QB  82 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  40 GLU QG  32 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  41 ILE QG  81 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  42 LYS QB  42 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  42 LYS QD  41 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.060 0 0 
       1  42 LYS QG  50 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  43 GLU QB 124 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  43 GLU QG  80 no 100.0   0.0  0.000  0.005 0.005  4  0 no 0.139 0 0 
       1  44 ARG QB 130 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  44 ARG QD  97 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.025 0 0 
       1  44 ARG QG 123 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  46 TYR QB  96 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  47 ASP QB  22 no 100.0 100.0  1.094  1.094 0.000 12  5 no 0.014 0 0 
       1  48 LEU QB 101 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  48 LEU QD   3 no 100.0 100.0  8.833  8.833 0.000 30 11 no 0.038 0 0 
       1  49 LYS QB 122 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  49 LYS QD 121 no   0.0   0.0  0.000  0.000 0.000  2  0 no 0.052 0 0 
       1  49 LYS QE 100 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  49 LYS QG  59 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  50 SER QB 129 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  51 LYS QB  79 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  51 LYS QG  49 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  53 GLN QG  78 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  55 ARG QB  77 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  55 ARG QG 120 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  56 MET QB 119 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  56 MET QG 118 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  57 ILE QG 117 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  58 GLN QB 116 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  58 GLN QG 115 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  59 VAL QG   9 no 100.0 100.0  3.514  3.514 0.000 21  3 no 0.017 0 0 
       1  60 SER QB  76 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  61 ILE QG  75 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  62 PRO QB  45 no  75.0  99.7  0.081  0.081 0.000  7  1 no 0.056 0 0 
       1  62 PRO QD  36 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  62 PRO QG  95 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  64 SER QB  74 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  65 VAL QG  11 no 100.0 100.0  5.563  5.563 0.000 21  7 no 0.044 0 0 
       1  66 PRO QB 114 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  66 PRO QD  94 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  66 PRO QG 113 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  67 LEU QB  40 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  67 LEU QD  12 no 100.0  99.9  5.031  5.036 0.006 21  9 no 0.231 0 0 
       1  68 LYS QB  24 no 100.0  99.4  0.950  0.956 0.006 11  2 no 0.163 0 0 
       1  68 LYS QE  48 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.084 0 0 
       1  68 LYS QG 112 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  69 GLU QB  55 no 100.0  99.1  0.640  0.646 0.006  6  1 no 0.163 0 0 
       1  70 PHE QB  73 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  71 ASP QB  47 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.044 0 0 
       1  72 TYR QB 111 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  73 ASN QB 110 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  73 ASN QD 109 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.007 0 0 
       1  75 ARG QB  39 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.003 0 0 
       1  75 ARG QD  58 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  75 ARG QG  72 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.060 0 0 
       1  76 VAL QG   2 no 100.0 100.0  2.936  2.936 0.000 30  6 no 0.034 0 0 
       1  77 GLU QB  35 no 100.0   0.0  0.000  0.001 0.001  8  2 no 0.049 0 0 
       1  77 GLU QG  21 no 100.0   0.0  0.000  0.000 0.000 12  2 no 0.029 0 0 
       1  78 LEU QB  93 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  78 LEU QD   5 no 100.0 100.0 12.426 12.432 0.006 25  6 no 0.122 0 0 
       1  79 ILE QG  28 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.030 0 0 
       1  80 ASN QB  56 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.008 0 0 
       1  80 ASN QD 108 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.031 0 0 
       1  81 PRO QD 107 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.030 0 0 
       1  82 ILE QG  71 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  84 ASP QB  70 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  86 VAL QG  19 no 100.0   0.0  0.000  0.001 0.001 12  0 no 0.148 0 0 
       1  91 TYR QB  69 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  92 GLN QB  68 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  92 GLN QE 106 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  95 ASP QB  67 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  96 VAL QG  46 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.027 0 0 
       1  98 TRP QB 105 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  99 TYR QB  66 no 100.0   0.0  0.000  0.001 0.001  4  0 no 0.071 0 0 
       1 100 ILE QG  65 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 101 LYS QB  64 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 101 LYS QG  29 no 100.0 100.0  0.382  0.382 0.000  9  0 no 0.000 0 0 
       1 103 ASP QB  17 no 100.0 100.0  1.759  1.759 0.000 13  2 no 0.017 0 0 
       1 104 ASP QB  14 no 100.0   0.0  0.000  0.000 0.000 16  6 no 0.046 0 0 
       1 105 ILE QG 104 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 106 VAL QG   6 no 100.0 100.0 18.429 18.429 0.000 25  8 no 0.016 0 0 
       1 107 LEU QB  57 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 107 LEU QD  13 no 100.0 100.0  1.656  1.656 0.000 20  5 no 0.034 0 0 
       1 109 LEU QB  38 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1 109 LEU QD  26 no 100.0  99.2  0.408  0.411 0.003 11  4 no 0.164 0 0 
       1 110 GLU QB 103 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 110 GLU QG  63 no 100.0   0.0  0.000  0.001 0.001  4  0 no 0.109 0 0 
    stop_

save_



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