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
451989 2rq1 11065 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2rq1


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        114
    _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   0.020
    _Stereo_assign_list.Total_e_high_states  150.092
    _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 MET QG 112 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1   5 ASP QB 111 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1   6 PRO QD  36 no 100.0 100.0  0.403  0.403 0.000  6  0 no 0.001 0 0 
       1   8 GLN QB  77 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1   8 GLN QE 110 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1   9 LEU QB  79 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1   9 LEU QD  30 no 100.0 100.0  4.704  4.704 0.000  8  2 no 0.013 0 0 
       1  13 ILE QG  76 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  15 ARG QB  75 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  15 ARG QD 114 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  16 TYR QB  74 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  17 TYR QB 109 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  18 LEU QB  41 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  18 LEU QD  11 no 100.0 100.0  4.155  4.155 0.000 17  3 no 0.017 0 0 
       1  19 CYS QB 108 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  20 LEU QD  13 no 100.0 100.0  7.857  7.857 0.000 15  0 no 0.000 0 0 
       1  21 GLN QG  73 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  22 LEU QB  31 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  22 LEU QD  15 no 100.0   0.0  0.000  0.000 0.000 14  4 no 0.017 0 0 
       1  23 ARG QB  72 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  23 ARG QG 107 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  24 GLN QB 106 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  24 GLN QG  71 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.012 0 0 
       1  25 ASP QB 113 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.004 0 0 
       1  27 VAL QG   7 no 100.0 100.0  8.584  8.584 0.000 21  0 no 0.008 0 0 
       1  29 GLY QA  78 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  30 ARG QB  70 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  31 LEU QB  40 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  31 LEU QD   8 no 100.0 100.0  7.001  7.001 0.000 19  4 no 0.009 0 0 
       1  32 PRO QB 105 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  33 CYS QB  69 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.014 0 0 
       1  34 SER QB 104 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  35 PHE QB  68 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.002 0 0 
       1  38 LEU QB  39 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  38 LEU QD  12 no 100.0 100.0  2.638  2.638 0.000 16  2 no 0.012 0 0 
       1  40 LEU QB  67 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  40 LEU QD  17 no 100.0 100.0  7.862  7.862 0.000 13  2 no 0.002 0 0 
       1  41 LEU QB  44 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  41 LEU QD   4 no 100.0 100.0 10.543 10.543 0.000 33  9 no 0.012 0 0 
       1  42 GLY QA  20 no 100.0 100.0  2.334  2.334 0.000 11  5 no 0.011 0 0 
       1  43 SER QB  66 no   0.0   0.0  0.000  0.000 0.000  4  0 no 0.010 0 0 
       1  44 TYR QB  65 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  46 ILE QG  38 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  47 GLN QE  64 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  49 GLU QB  27 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  49 GLU QG  35 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  50 LEU QB  22 no 100.0  99.7  1.851  1.857 0.006 10  3 no 0.092 0 0 
       1  50 LEU QD   9 no 100.0  99.8  1.781  1.785 0.004 18  3 no 0.066 0 0 
       1  53 TYR QB 103 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  55 PRO QB 102 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.007 0 0 
       1  55 PRO QD 101 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  55 PRO QG 100 no  65.0 100.0  0.144  0.144 0.000  2  0 no 0.000 0 0 
       1  56 GLU QB  99 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  56 GLU QG  63 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  57 LEU QB  24 no 100.0 100.0  1.230  1.230 0.000  9  1 no 0.001 0 0 
       1  57 LEU QD  23 no 100.0 100.0  2.628  2.628 0.000  9  1 no 0.009 0 0 
       1  58 HIS QB  62 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  59 GLY QA  43 no 100.0   0.0  0.000  0.001 0.001  6  4 no 0.078 0 0 
       1  60 VAL QG  19 no  95.0  99.8  0.346  0.347 0.001 12  4 no 0.078 0 0 
       1  61 ASP QB  98 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  62 TYR QB  97 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  63 VAL QG   3 no 100.0 100.0  4.018  4.018 0.000 33  5 no 0.027 0 0 
       1  64 SER QB  61 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.011 0 0 
       1  65 ASP QB  96 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.005 0 0 
       1  66 PHE QB  29 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  67 LYS QG  60 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  68 LEU QB  37 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  68 LEU QD   5 no 100.0 100.0  4.907  4.907 0.000 32 16 no 0.027 0 0 
       1  70 PRO QD  34 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  70 PRO QG  25 no 100.0 100.0  1.768  1.768 0.000  9  2 no 0.001 0 0 
       1  71 ASN QB  59 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  72 GLN QB  58 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  72 GLN QG  14 no 100.0 100.0  2.488  2.488 0.000 14  4 no 0.013 0 0 
       1  74 LYS QB  95 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.031 0 0 
       1  75 GLU QB  57 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.004 0 0 
       1  75 GLU QG  33 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.008 0 0 
       1  76 LEU QB  56 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  76 LEU QD   1 no 100.0 100.0 18.905 18.905 0.000 42 11 no 0.028 0 0 
       1  77 GLU QB  94 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  77 GLU QG  93 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  78 GLU QB  80 no 100.0 100.0  0.594  0.594 0.000  3  0 no 0.000 0 0 
       1  78 GLU QG  92 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  79 LYS QD  91 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  79 LYS QG  55 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  80 VAL QG   2 no 100.0 100.0 13.631 13.631 0.000 34 11 no 0.006 0 0 
       1  81 MET QB  90 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  82 GLU QG  54 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  83 LEU QB  89 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  83 LEU QD  10 no 100.0 100.0 10.517 10.517 0.000 17  0 no 0.013 0 0 
       1  84 HIS QB  53 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  85 LYS QB  52 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  85 LYS QG  51 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  86 SER QB  88 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  90 MET QB  50 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  90 MET QG  21 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.016 0 0 
       1  92 PRO QG  87 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.036 0 0 
       1  94 GLN QB  86 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  94 GLN QE  85 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  96 ASP QB  84 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  97 LEU QB  28 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.006 0 0 
       1  97 LEU QD  18 no 100.0 100.0  5.085  5.085 0.000 12  2 no 0.015 0 0 
       1  98 GLU QG  49 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.028 0 0 
       1  99 PHE QB  48 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 100 LEU QB  42 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 100 LEU QD   6 no 100.0 100.0 20.901 20.901 0.000 24  7 no 0.018 0 0 
       1 101 GLU QB  47 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 102 ASN QB  26 no 100.0  99.9  0.954  0.955 0.001  9  4 no 0.040 0 0 
       1 102 ASN QD  46 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.009 0 0 
       1 104 LYS QB  83 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 104 LYS QD  82 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.019 0 0 
       1 105 LYS QG  45 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 106 LEU QD  16 no 100.0  99.7  2.244  2.250 0.006 13  1 no 0.084 0 0 
       1 108 MET QB  81 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 108 MET QG  32 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
    stop_

save_



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