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
415657 2dbj 10300 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2dbj


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        111
    _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   0.029
    _Stereo_assign_list.Total_e_high_states  209.949
    _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   9 ILE QG 111 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  10 LEU QD 110 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  15 GLU QB 109 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  18 PRO QB  66 no 100.0   0.0  0.000  0.008 0.008  6  0 no 0.105 0 0 
       1  18 PRO QD  41 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.004 0 0 
       1  19 SER QB  91 no 100.0   0.0  0.000  0.001 0.001  4  2 no 0.067 0 0 
       1  20 VAL QG   8 no 100.0 100.0  2.759  2.759 0.000 23  8 no 0.012 0 0 
       1  22 PRO QB  20 no 100.0 100.0  1.645  1.645 0.000 16  3 no 0.006 0 0 
       1  22 PRO QD  42 no 100.0 100.0  0.718  0.718 0.000 10  1 no 0.032 0 0 
       1  22 PRO QG  90 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  23 LEU QD  12 no 100.0   0.0  0.000  0.003 0.003 20  8 no 0.145 0 0 
       1  24 ASN QB   7 no 100.0  99.9  6.171  6.177 0.007 23  7 no 0.145 0 0 
       1  24 ASN QD  65 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  25 VAL QG   4 no 100.0 100.0 19.143 19.143 0.000 29  9 no 0.005 0 0 
       1  27 VAL QG  44 no 100.0 100.0  6.964  6.964 0.000 10  2 no 0.000 0 0 
       1  28 PHE QB  38 no 100.0   0.0  0.000  0.000 0.000 12  6 no 0.000 0 0 
       1  29 LEU QB  74 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  29 LEU QD   6 no 100.0 100.0  9.900  9.900 0.000 25  9 no 0.003 0 0 
       1  30 ASN QB 108 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  31 GLU QB 107 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  31 GLU QG 106 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  35 ASN QD  89 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  36 VAL QG  64 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  37 ASP QB  36 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.002 0 0 
       1  38 ILE QG  15 no 100.0 100.0  2.959  2.959 0.000 17  1 no 0.012 0 0 
       1  39 ARG QB 105 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.015 0 0 
       1  39 ARG QD  63 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.030 0 0 
       1  40 TRP QB  21 no 100.0 100.0  2.220  2.220 0.000 16  4 no 0.000 0 0 
       1  41 MET QB  14 no 100.0 100.0  1.812  1.813 0.000 18  4 no 0.029 0 0 
       1  42 LYS QB  71 no 100.0   0.0  0.000  0.001 0.001  6  2 no 0.078 0 0 
       1  42 LYS QG  70 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  43 PRO QB  17 no 100.0 100.0  2.686  2.687 0.000 17  9 no 0.035 0 0 
       1  43 PRO QD  13 no 100.0 100.0  1.302  1.302 0.000 19  6 no 0.004 0 0 
       1  43 PRO QG  62 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.006 0 0 
       1  44 PRO QD  22 no 100.0 100.0  2.267  2.267 0.000 16 12 no 0.025 0 0 
       1  46 LYS QB 104 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  48 GLN QB 103 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  49 ASP QB  49 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.017 0 0 
       1  51 GLU QB  92 no 100.0 100.0  0.975  0.975 0.000  3  0 no 0.034 0 0 
       1  51 GLU QG  52 no 100.0 100.0  0.659  0.659 0.000  8  2 no 0.018 0 0 
       1  52 LEU QB  61 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.010 0 0 
       1  52 LEU QD  18 no 100.0   0.0  0.000  0.000 0.000 16  2 no 0.067 0 0 
       1  53 VAL QG   3 no 100.0 100.0 12.578 12.578 0.000 31  4 no 0.009 0 0 
       1  54 GLY QA  88 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  55 TYR QB  69 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.001 0 0 
       1  56 ARG QD  87 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  57 ILE QG  27 no 100.0 100.0  1.928  1.928 0.000 14  4 no 0.000 0 0 
       1  58 SER QB  51 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.009 0 0 
       1  59 HIS QB  35 no 100.0 100.0  1.184  1.184 0.000 12  4 no 0.003 0 0 
       1  60 VAL QG  86 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.063 0 0 
       1  61 TRP QB  16 no 100.0 100.0  3.453  3.453 0.000 17  6 no 0.006 0 0 
       1  62 GLN QB  24 no 100.0 100.0  2.456  2.456 0.000 15  3 no 0.005 0 0 
       1  62 GLN QG  39 no 100.0 100.0  1.428  1.428 0.000 11  3 no 0.003 0 0 
       1  63 SER QB   9 no 100.0 100.0  3.951  3.951 0.000 22  4 no 0.013 0 0 
       1  65 GLY QA 102 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.018 0 0 
       1  66 ILE QG 101 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  67 SER QB  37 no 100.0 100.0  1.514  1.514 0.000 12  6 no 0.004 0 0 
       1  68 LYS QB  68 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.022 0 0 
       1  70 LEU QB  48 no 100.0 100.0  0.792  0.792 0.000  8  0 no 0.000 0 0 
       1  70 LEU QD  34 no   0.0   0.0  0.000  0.001 0.001 12  4 no 0.117 0 0 
       1  71 LEU QD  60 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.001 0 0 
       1  72 GLU QB  26 no 100.0 100.0  2.198  2.198 0.000 15  6 no 0.004 0 0 
       1  72 GLU QG 100 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  73 GLU QB  57 no 100.0 100.0  1.104  1.104 0.000  7  2 no 0.000 0 0 
       1  73 GLU QG  99 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  74 VAL QG   1 no 100.0 100.0 17.165 17.165 0.000 38  8 no 0.004 0 0 
       1  75 GLY QA  98 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  76 GLN QB  85 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  76 GLN QG  84 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.062 0 0 
       1  78 GLY QA  97 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.001 0 0 
       1  80 ARG QG  83 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.050 0 0 
       1  82 ARG QB  46 no 100.0 100.0  0.946  0.946 0.000  9  0 no 0.007 0 0 
       1  82 ARG QD  96 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  83 ILE QG  29 no 100.0 100.0  4.537  4.537 0.000 13  2 no 0.005 0 0 
       1  84 SER QB  95 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  85 VAL QG   2 no 100.0 100.0 33.402 33.402 0.000 35  3 no 0.025 0 0 
       1  86 GLN QB  45 no  95.0 100.0  1.076  1.076 0.000 10  5 no 0.038 0 0 
       1  86 GLN QE  25 no 100.0 100.0  1.568  1.568 0.000 15  6 no 0.012 0 0 
       1  86 GLN QG  59 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.079 0 0 
       1  87 VAL QG   5 no 100.0 100.0  9.855  9.855 0.000 26 12 no 0.038 0 0 
       1  88 HIS QB  23 no 100.0 100.0  3.912  3.912 0.000 15  1 no 0.012 0 0 
       1  89 ASN QB  28 no 100.0 100.0  1.097  1.097 0.000 13  1 no 0.011 0 0 
       1  89 ASN QD  94 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  92 CYS QB  43 no 100.0 100.0  1.603  1.603 0.000 10  2 no 0.008 0 0 
       1  94 VAL QG  11 no 100.0 100.0 19.162 19.162 0.000 21  5 no 0.003 0 0 
       1  95 ARG QB  10 no 100.0 100.0  3.153  3.153 0.000 22  7 no 0.006 0 0 
       1  95 ARG QG  82 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  96 ILE QG  33 no 100.0 100.0  1.421  1.421 0.000 12  4 no 0.000 0 0 
       1  99 VAL QG  31 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.009 0 0 
       1 101 ARG QB  81 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 101 ARG QG  67 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.029 0 0 
       1 103 GLY QA  80 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 104 VAL QG  93 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 105 GLY QA  73 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 106 PRO QB  79 no 100.0 100.0  1.723  1.723 0.000  4  0 no 0.006 0 0 
       1 106 PRO QD  54 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1 106 PRO QG  76 no 100.0 100.0  2.437  2.437 0.000  5  0 no 0.000 0 0 
       1 107 PHE QB  30 no 100.0 100.0  1.860  1.860 0.000 13  4 no 0.010 0 0 
       1 108 SER QB  50 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1 109 ASP QB  72 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.038 0 0 
       1 110 PRO QB  56 no 100.0  99.9  3.024  3.025 0.002  7  0 no 0.061 0 0 
       1 110 PRO QD  53 no 100.0 100.0  1.478  1.478 0.000  8  4 no 0.038 0 0 
       1 110 PRO QG  75 no 100.0 100.0  0.931  0.931 0.000  5  0 no 0.010 0 0 
       1 111 VAL QG  58 no 100.0   0.0  0.000  0.004 0.004  6  0 no 0.106 0 0 
       1 112 LYS QB  40 no 100.0 100.0  1.307  1.307 0.000 10  0 no 0.036 0 0 
       1 112 LYS QG  78 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 113 ILE QG  77 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.003 0 0 
       1 114 PHE QB  47 no 100.0 100.0  0.733  0.733 0.000  8  0 no 0.002 0 0 
       1 115 ILE QG  19 no 100.0 100.0  2.228  2.228 0.000 16  3 no 0.000 0 0 
       1 116 PRO QB  55 no 100.0 100.0  0.539  0.539 0.000  7  0 no 0.001 0 0 
       1 116 PRO QD  32 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.004 0 0 
    stop_

save_



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