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
420164 2eed 10163 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2eed


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        110
    _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   0.004
    _Stereo_assign_list.Total_e_high_states  422.027
    _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 SER QB  41 no 100.0   0.0  0.000  0.000 0.000 14  8 no 0.002 0 0 
       1  10 ASP QB  54 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1  13 LYS QB  45 no 100.0 100.0  0.408  0.408 0.000 12  0 no 0.006 0 0 
       1  13 LYS QD 109 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  13 LYS QG  53 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.020 0 0 
       1  14 VAL QG  12 no 100.0 100.0 15.446 15.446 0.000 26  3 no 0.000 0 0 
       1  16 SER QB  29 no 100.0 100.0  1.013  1.013 0.000 16  7 no 0.003 0 0 
       1  17 LYS QB  80 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.001 0 0 
       1  17 LYS QG  92 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  20 GLY QA  46 no 100.0 100.0  1.957  1.957 0.000 12  1 no 0.027 0 0 
       1  21 LEU QB  59 no 100.0 100.0  0.884  0.885 0.000 11  5 no 0.077 0 0 
       1  21 LEU QD   4 no 100.0 100.0 10.919 10.919 0.000 37 15 no 0.000 0 0 
       1  22 SER QB  60 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.083 0 0 
       1  23 LYS QD 108 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  25 PHE QB  39 no 100.0 100.0  0.513  0.513 0.000 14  5 no 0.042 0 0 
       1  26 VAL QG  14 no 100.0 100.0 26.281 26.281 0.000 25  9 no 0.000 0 0 
       1  27 GLY QA  69 no 100.0 100.0  1.209  1.209 0.000  8  3 no 0.002 0 0 
       1  28 GLN QB  49 no 100.0 100.0  1.279  1.280 0.000 12  3 no 0.037 0 0 
       1  28 GLN QE  96 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.042 0 0 
       1  29 LYS QB  62 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.002 0 0 
       1  29 LYS QG  34 no 100.0   0.0  0.000  0.000 0.000 14  2 no 0.001 0 0 
       1  30 SER QB  18 no 100.0 100.0  2.310  2.310 0.000 21  3 no 0.004 0 0 
       1  31 SER QB  36 no 100.0 100.0  2.754  2.754 0.000 14  3 no 0.011 0 0 
       1  32 PHE QB  43 no 100.0 100.0  1.177  1.177 0.000 13  4 no 0.003 0 0 
       1  33 LEU QD  38 no 100.0   0.0  0.000  0.000 0.000 14  4 no 0.000 0 0 
       1  34 VAL QG  20 no 100.0 100.0 12.658 12.658 0.000 21  7 no 0.000 0 0 
       1  35 ASP QB  91 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  36 CYS QB  66 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  37 SER QB  95 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  38 LYS QB 107 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  38 LYS QG  79 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  40 GLY QA  71 no  55.0 100.0  0.320  0.320 0.000  7  0 no 0.000 0 0 
       1  41 SER QB  90 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  42 ASN QB  28 no 100.0 100.0  2.889  2.889 0.000 16  6 no 0.057 0 0 
       1  42 ASN QD  85 no 100.0   0.0  0.000  0.000 0.000  6  6 no 0.057 0 0 
       1  43 MET QB 106 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.011 0 0 
       1  44 LEU QB  63 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  44 LEU QD   9 no 100.0 100.0 17.258 17.258 0.000 29 10 no 0.000 0 0 
       1  45 LEU QB  52 no 100.0 100.0  1.962  1.962 0.000 12  4 no 0.002 0 0 
       1  45 LEU QD  21 no 100.0   0.0  0.000  0.000 0.000 20  8 no 0.015 0 0 
       1  46 ILE QG  40 no 100.0   0.0  0.000  0.000 0.000 14  6 no 0.002 0 0 
       1  47 GLY QA  67 no 100.0 100.0  0.504  0.504 0.000  8  1 no 0.018 0 0 
       1  48 VAL QG  24 no 100.0 100.0  4.424  4.425 0.000 19  5 no 0.025 0 0 
       1  49 HIS QB  83 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  51 PRO QD  70 no 100.0 100.0  0.000  0.000 0.000  7  0 no 0.002 0 0 
       1  54 PRO QB 105 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  54 PRO QD 104 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  54 PRO QG 103 no 100.0   0.0  0.000  0.001 0.001  2  0 no 0.065 0 0 
       1  56 GLU QB  94 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  56 GLU QG  61 no 100.0   0.0  0.000  0.001 0.001 10  2 no 0.095 0 0 
       1  57 GLU QB 102 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.046 0 0 
       1  58 VAL QG   7 no 100.0 100.0 36.192 36.192 0.000 32 11 no 0.014 0 0 
       1  60 MET QB  55 no 100.0 100.0  0.495  0.495 0.000 12  6 no 0.004 0 0 
       1  61 LYS QB  32 no 100.0 100.0  1.416  1.416 0.000 15  6 no 0.062 0 0 
       1  61 LYS QD  68 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.062 0 0 
       1  61 LYS QG  65 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.006 0 0 
       1  62 HIS QB  78 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  63 VAL QG  13 no 100.0 100.0 21.680 21.680 0.000 25  9 no 0.001 0 0 
       1  64 GLY QA 101 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  65 ASN QB  84 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.001 0 0 
       1  66 GLN QB  48 no 100.0 100.0  1.748  1.748 0.000 12  2 no 0.002 0 0 
       1  66 GLN QG  77 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  67 GLN QB  26 no 100.0 100.0  1.387  1.387 0.000 18  6 no 0.002 0 0 
       1  67 GLN QG  25 no 100.0 100.0  1.394  1.394 0.000 18  6 no 0.001 0 0 
       1  68 TYR QB  44 no 100.0 100.0  1.036  1.036 0.000 13  5 no 0.000 0 0 
       1  69 ASN QB  27 no 100.0 100.0  1.405  1.405 0.000 18  8 no 0.001 0 0 
       1  69 ASN QD  31 no 100.0 100.0  1.377  1.377 0.000 15  5 no 0.000 0 0 
       1  70 VAL QG   1 no 100.0 100.0 41.206 41.206 0.000 48 14 no 0.004 0 0 
       1  72 TYR QB  33 no 100.0 100.0  1.266  1.266 0.000 15  7 no 0.024 0 0 
       1  73 VAL QG   8 no 100.0 100.0 32.422 32.422 0.000 31  9 no 0.013 0 0 
       1  74 VAL QG   6 no 100.0 100.0 31.408 31.408 0.000 32  4 no 0.006 0 0 
       1  75 LYS QB  76 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.013 0 0 
       1  75 LYS QG  75 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  76 GLU QG  74 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.004 0 0 
       1  77 ARG QB  56 no 100.0   0.0  0.000  0.000 0.000 12 10 no 0.000 0 0 
       1  77 ARG QD  64 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.002 0 0 
       1  77 ARG QG  82 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.006 0 0 
       1  78 GLY QA 100 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  79 ASP QB  89 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  80 TYR QB  51 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1  81 VAL QG  16 no 100.0 100.0 15.152 15.152 0.000 22  6 no 0.001 0 0 
       1  82 LEU QB  23 no 100.0 100.0  2.180  2.180 0.000 20 12 no 0.000 0 0 
       1  82 LEU QD   5 no 100.0 100.0 22.318 22.318 0.000 33 12 no 0.000 0 0 
       1  84 VAL QG  15 no 100.0 100.0 18.889 18.889 0.000 24 10 no 0.000 0 0 
       1  85 LYS QB  10 no 100.0 100.0  3.656  3.656 0.000 29 12 no 0.006 0 0 
       1  85 LYS QD  97 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  85 LYS QE  19 no 100.0 100.0  0.807  0.807 0.000 21  7 no 0.000 0 0 
       1  85 LYS QG  35 no 100.0 100.0  2.891  2.891 0.000 14  3 no 0.000 0 0 
       1  86 TRP QB  50 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1  87 GLY QA  57 no 100.0 100.0  0.621  0.621 0.000 11  0 no 0.003 0 0 
       1  88 GLU QB  93 no 100.0 100.0  0.386  0.386 0.000  4  2 no 0.005 0 0 
       1  88 GLU QG  88 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  89 GLU QB  42 no 100.0 100.0  1.026  1.026 0.000 13  0 no 0.000 0 0 
       1  89 GLU QG  47 no 100.0 100.0  0.626  0.626 0.000 12  2 no 0.002 0 0 
       1  90 HIS QB  58 no 100.0 100.0  6.021  6.021 0.000 11  3 no 0.028 0 0 
       1  91 ILE QG  17 no 100.0 100.0  2.432  2.432 0.000 22 10 no 0.002 0 0 
       1  92 PRO QB  99 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  92 PRO QD  30 no 100.0 100.0  0.887  0.887 0.000 15  3 no 0.002 0 0 
       1  92 PRO QG  87 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  93 GLY QA  86 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  94 SER QB  11 no 100.0 100.0  6.200  6.200 0.000 27  9 no 0.016 0 0 
       1  95 PRO QB  81 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  95 PRO QD  98 no 100.0 100.0  2.477  2.477 0.000  2  0 no 0.000 0 0 
       1  95 PRO QG 110 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  96 PHE QB  22 no 100.0 100.0  4.302  4.302 0.000 20 10 no 0.000 0 0 
       1  97 HIS QB  73 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  98 VAL QG   2 no 100.0 100.0 34.668 34.668 0.000 37 10 no 0.001 0 0 
       1 100 VAL QG   3 no 100.0 100.0 15.884 15.884 0.000 37 11 no 0.001 0 0 
       1 101 PRO QD  37 no 100.0   0.0  0.000  0.000 0.000 14  4 no 0.000 0 0 
       1 101 PRO QG  72 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
    stop_

save_



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