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
444697 2ki8 16267 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2ki8


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        132
    _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   0.510
    _Stereo_assign_list.Total_e_high_states  380.560
    _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  14 ARG QB 110 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.031 0 0 
       1  16 ASN QB 131 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  17 LEU QB  89 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  17 LEU QD  42 no 100.0   0.0  0.000  0.026 0.026 12  4 no 0.275 0 0 
       1  18 TYR QB 109 no 100.0   0.0  0.000  0.001 0.001  4  0 no 0.088 0 0 
       1  20 GLN QB  55 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  20 GLN QE  88 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  24 LEU QB  34 no 100.0 100.0  0.493  0.493 0.000 14  7 no 0.018 0 0 
       1  24 LEU QD  13 no 100.0  99.9  8.195  8.203 0.008 26  3 no 0.162 0 0 
       1  25 GLU QB 108 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  25 GLU QG  83 no 100.0   0.0  0.000  0.020 0.020  6  2 no 0.216 0 0 
       1  26 VAL QG   3 no 100.0 100.0 23.654 23.655 0.000 45  8 no 0.060 0 0 
       1  27 GLU QG  30 no 100.0   0.0  0.000  0.000 0.000 14  4 no 0.000 0 0 
       1  29 ILE QG  52 no 100.0   0.0  0.000  0.002 0.002 10  0 no 0.123 0 0 
       1  30 SER QB  63 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  31 GLY QA 130 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  32 ARG QB 107 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.051 0 0 
       1  34 LEU QD 106 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  36 GLN QB 129 no   0.0   0.0  0.000  0.006 0.006  2  0 no 0.255 0 0 
       1  40 VAL QG  79 no 100.0   0.0  0.000  0.009 0.009  6  0 no 0.163 0 0 
       1  43 LYS QG 105 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  44 LEU QD  62 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.019 0 0 
       1  47 GLU QB  78 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  47 GLU QG 128 no 100.0   0.0  0.000  0.002 0.002  2  0 no 0.117 0 0 
       1  48 TYR QB  77 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.005 0 0 
       1  49 PHE QB  76 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  50 ASN QD 104 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.029 0 0 
       1  52 VAL QG   8 no 100.0 100.0 16.986 16.989 0.002 39 10 no 0.073 0 0 
       1  53 ASN QB 117 no  95.0 100.0  0.263  0.263 0.000  3  2 no 0.000 0 0 
       1  54 TYR QB  87 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.024 0 0 
       1  56 GLU QB  44 no 100.0 100.0  0.561  0.561 0.000 12  5 no 0.021 0 0 
       1  56 GLU QG  28 no 100.0  99.7  0.390  0.391 0.001 14  3 no 0.097 0 0 
       1  57 ILE QG  27 no 100.0 100.0  2.244  2.244 0.000 14  0 no 0.052 0 0 
       1  58 ASN QB 114 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.007 0 0 
       1  58 ASN QD  39 no 100.0  96.0  4.593  4.781 0.189 12  0 no 0.799 0 4 
       1  59 GLU QB 103 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.040 0 0 
       1  59 GLU QG  54 no   0.0   0.0  0.000  0.006 0.006 10  4 no 0.120 0 0 
       1  60 GLU QG  51 no 100.0   0.0  0.000  0.001 0.001 10  0 no 0.052 0 0 
       1  61 ASP QB 102 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  62 TRP QB 127 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  63 ASN QD  69 no   0.0   0.0  0.000  0.000 0.000  8  4 no 0.068 0 0 
       1  65 LEU QB  33 no 100.0   0.0  0.000  0.000 0.000 14  6 no 0.031 0 0 
       1  65 LEU QD  15 no 100.0 100.0 11.911 11.915 0.003 25  4 no 0.074 0 0 
       1  67 LEU QB  43 no 100.0 100.0  0.801  0.801 0.000 12  5 no 0.000 0 0 
       1  67 LEU QD   2 no 100.0 100.0 33.047 33.055 0.007 49 14 no 0.159 0 0 
       1  68 GLN QB  50 no  90.0  99.7  2.039  2.044 0.005 11  4 no 0.130 0 0 
       1  68 GLN QE 116 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  68 GLN QG  75 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.111 0 0 
       1  72 ARG QB  82 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.003 0 0 
       1  72 ARG QD  81 no   0.0   0.0  0.000  0.001 0.001  6  2 no 0.066 0 0 
       1  73 VAL QG  11 no 100.0 100.0 24.023 24.024 0.001 32  2 no 0.086 0 0 
       1  74 LYS QB  47 no  75.0  96.6  0.103  0.107 0.004 11  1 no 0.265 0 0 
       1  74 LYS QD 126 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  74 LYS QE 113 no 100.0   0.0  0.000  0.003 0.003  4  2 no 0.116 0 0 
       1  74 LYS QG 101 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  75 VAL QG  24 no 100.0 100.0 13.519 13.519 0.000 16  0 no 0.033 0 0 
       1  76 LYS QB  74 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.036 0 0 
       1  78 GLU QB 100 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  78 GLU QG  38 no 100.0   0.0  0.000  0.001 0.001 12  0 no 0.095 0 0 
       1  79 PHE QB  61 no 100.0 100.0  1.109  1.109 0.000  8  0 no 0.000 0 0 
       1  80 GLY QA  99 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  81 GLU QB  46 no 100.0 100.0  1.597  1.597 0.000 11  0 no 0.023 0 0 
       1  81 GLU QG  98 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.051 0 0 
       1  82 VAL QG   9 no 100.0  99.9 11.599 11.610 0.011 36 12 no 0.119 0 0 
       1  83 VAL QG   4 no 100.0  99.9 21.922 21.938 0.016 43 12 no 0.144 0 0 
       1  84 VAL QG   7 no 100.0 100.0 32.870 32.872 0.002 40  5 no 0.080 0 0 
       1  85 PHE QB 125 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  87 LYS QB  32 no  95.0   0.0  0.000  0.014 0.014 14  6 no 0.166 0 0 
       1  87 LYS QD 124 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.058 0 0 
       1  87 LYS QE  56 no 100.0   0.0  0.000  0.022 0.022 10  8 no 0.166 0 0 
       1  87 LYS QG  19 no 100.0  99.5  0.563  0.566 0.003 19  8 no 0.134 0 0 
       1  88 LYS QB  45 no 100.0   0.0  0.000  0.008 0.008 12  8 no 0.401 0 0 
       1  88 LYS QD  68 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.049 0 0 
       1  88 LYS QE  20 no 100.0  97.6  0.349  0.358 0.009 18  8 no 0.401 0 0 
       1  88 LYS QG  41 no 100.0   0.0  0.000  0.001 0.001 12  4 no 0.070 0 0 
       1  89 GLY QA  86 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.020 0 0 
       1  90 ASP QB  97 no 100.0   0.0  0.000  0.001 0.001  4  0 no 0.078 0 0 
       1  91 VAL QG   6 no 100.0 100.0 29.030 29.031 0.001 41 16 no 0.097 0 0 
       1  92 PRO QB 123 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  92 PRO QD  35 no 100.0 100.0  0.627  0.627 0.000 13  6 no 0.029 0 0 
       1  94 GLY QA 112 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  95 MET QB  66 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.029 0 0 
       1  95 MET QG  37 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.018 0 0 
       1  96 ILE QG  73 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  97 PHE QB  85 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  98 ILE QG  96 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.013 0 0 
       1  99 PRO QB  48 no 100.0  99.8  0.911  0.913 0.002 11  2 no 0.078 0 0 
       1  99 PRO QD  26 no 100.0 100.0  0.543  0.543 0.000 14  0 no 0.020 0 0 
       1 101 GLY QA  84 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 102 PRO QB 115 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1 102 PRO QD  23 no 100.0  99.7  1.817  1.822 0.005 17  6 no 0.133 0 0 
       1 102 PRO QG  18 no 100.0 100.0  0.461  0.461 0.000 19  7 no 0.040 0 0 
       1 103 TYR QB  90 no 100.0   0.0  0.000  0.000 0.000  6  6 no 0.000 0 0 
       1 105 ASN QB  72 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.075 0 0 
       1 105 ASN QD  58 no 100.0  99.8  3.251  3.257 0.007  9  0 no 0.154 0 0 
       1 106 MET QB  95 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 106 MET QG  21 no 100.0  99.5  0.520  0.522 0.003 18 10 no 0.111 0 0 
       1 107 VAL QG  12 no 100.0 100.0 17.798 17.799 0.000 27  2 no 0.051 0 0 
       1 108 ILE QG  60 no 100.0   0.0  0.000  0.001 0.001  8  0 no 0.055 0 0 
       1 109 ASP QB  36 no 100.0  99.9  1.918  1.919 0.001 12  0 no 0.062 0 0 
       1 110 PRO QD  59 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.030 0 0 
       1 113 ASP QB 122 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 117 MET QB 132 no 100.0   0.0  0.000  0.001 0.001  2  2 no 0.143 0 0 
       1 117 MET QG  65 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.041 0 0 
       1 118 PRO QD  53 no  95.0  98.9  0.350  0.354 0.004 10  4 no 0.143 0 0 
       1 119 GLN QE 121 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 119 GLN QG  71 no 100.0   0.0  0.000  0.002 0.002  6  0 no 0.146 0 0 
       1 121 LYS QB  94 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 122 GLY QA  17 no 100.0  99.6  1.392  1.398 0.006 21  4 no 0.181 0 0 
       1 124 LYS QG  70 no 100.0   0.0  0.000  0.002 0.002  6  0 no 0.146 0 0 
       1 125 GLY QA 120 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 127 VAL QG  22 no 100.0 100.0 21.595 21.596 0.001 17  3 no 0.065 0 0 
       1 128 GLU QB  93 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 128 GLU QG 119 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.081 0 0 
       1 129 LYS QB  80 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.052 0 0 
       1 129 LYS QD 111 no   0.0   0.0  0.000  0.000 0.000  4  2 no 0.055 0 0 
       1 131 ASP QB  92 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 132 GLU QB  49 no 100.0 100.0  0.349  0.349 0.000 11  4 no 0.051 0 0 
       1 133 LYS QB  91 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.018 0 0 
       1 134 VAL QG   5 no 100.0 100.0 25.045 25.048 0.003 42  7 no 0.099 0 0 
       1 135 LEU QB  25 no 100.0  99.9  1.181  1.181 0.001 15  9 no 0.080 0 0 
       1 135 LEU QD  16 no 100.0  99.7 11.473 11.507 0.033 24  7 no 0.207 0 0 
       1 136 SER QB 118 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 137 VAL QG  10 no 100.0 100.0 13.698 13.699 0.002 34  8 no 0.069 0 0 
       1 138 LYS QB  67 no 100.0 100.0  0.411  0.411 0.000  8  3 no 0.028 0 0 
       1 138 LYS QG  31 no 100.0   0.0  0.000  0.001 0.001 14  6 no 0.103 0 0 
       1 139 GLU QB  40 no 100.0 100.0  2.363  2.363 0.000 12  3 no 0.000 0 0 
       1 140 LEU QD   1 no 100.0  99.8 11.280 11.307 0.028 52 17 no 0.126 0 0 
       1 141 LEU QB  64 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1 141 LEU QD  14 no 100.0  99.9 20.579 20.591 0.013 26  9 no 0.210 0 0 
       1 142 GLU QG  29 no 100.0  99.9  0.243  0.244 0.000 14  4 no 0.056 0 0 
       1 144 ILE QG  57 no 100.0  98.9  0.385  0.389 0.004  9  0 no 0.118 0 0 
    stop_

save_



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