NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype
469899 1aj3 cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1aj3


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        90
    _Stereo_assign_list.Swap_count           27
    _Stereo_assign_list.Swap_percentage      30.0
    _Stereo_assign_list.Deassign_count       16
    _Stereo_assign_list.Deassign_percentage  17.8
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   4.716
    _Stereo_assign_list.Total_e_high_states  22.018
    _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  11 GLN QB 34 no   90.0  80.9 0.359 0.444 0.085  3 2 no  0.977 0 2 
       1  12 PHE QB 52 no  100.0   0.0 0.000 0.000 0.000  2 2 no  0.000 0 0 
       1  13 PHE QB 33 yes  95.0 100.0 0.586 0.586 0.000  3 2 no  0.059 0 0 
       1  14 ARG QB 86 no   20.0  92.8 0.006 0.007 0.000  1 0 no  0.094 0 0 
       1  15 ASP QB  9 yes  95.0  80.6 0.160 0.199 0.039  5 0 no  0.879 0 1 
       1  16 MET QB 15 no  100.0 100.0 0.050 0.050 0.000  4 0 no  0.827 0 1 
       1  17 ASP QB 17 yes  75.0  83.2 0.339 0.408 0.069  4 1 yes 1.169 1 1 
       1  18 ASP QB 16 no   90.0  98.4 0.078 0.079 0.001  4 1 no  0.826 0 2 
       1  19 GLU QB 50 no   65.0  21.7 0.075 0.347 0.272  2 1 yes 1.172 4 7 
       1  20 GLU QB 28 no   80.0  44.1 0.055 0.124 0.069  3 1 yes 1.099 1 3 
       1  21 SER QB 41 no   40.0  28.0 0.006 0.023 0.017  2 0 no  0.666 0 1 
       1  22 TRP QB  8 no   15.0  79.6 0.001 0.001 0.000  5 0 no  0.069 0 0 
       1  24 LYS QB 85 yes  80.0  96.5 0.565 0.585 0.020  1 0 no  0.573 0 1 
       1  25 GLU QB 23 no   65.0  69.0 0.047 0.068 0.021  3 0 no  0.493 0 0 
       1  26 LYS QB  1 no   90.0  97.8 1.842 1.884 0.042 14 0 no  0.468 0 0 
       1  27 LYS QB 84 no   20.0  32.4 0.030 0.092 0.062  1 0 no  0.868 0 2 
       1  28 LEU QB 27 no   20.0  99.9 0.004 0.004 0.000  3 1 no  0.008 0 0 
       1  28 LEU QD 22 no   50.0  99.7 0.006 0.006 0.000  3 0 no  0.017 0 0 
       1  29 LEU QB 49 no  100.0  99.7 0.100 0.100 0.000  2 1 yes 1.075 1 2 
       1  30 VAL QG 26 no   85.0  96.5 0.111 0.115 0.004  3 1 no  0.247 0 0 
       1  31 SER QB 48 yes  85.0  63.7 0.333 0.523 0.190  2 1 yes 1.465 1 3 
       1  32 SER QB 25 yes  80.0  82.2 0.500 0.608 0.108  3 1 yes 1.187 1 2 
       1  37 ARG QB 40 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1  37 ARG QD 90 no   80.0  67.3 0.867 1.287 0.420  1 1 yes 1.285 3 3 
       1  38 ASP QB 83 no  100.0   0.0 0.000 0.000 0.000  1 0 no  0.000 0 0 
       1  39 LEU QB 47 no   70.0  81.9 1.905 2.326 0.420  2 1 yes 1.674 4 4 
       1  39 LEU QD 39 no   40.0  53.6 0.020 0.037 0.017  2 0 no  0.400 0 0 
       1  41 GLY QA  2 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.000 0 0 
       1  44 ASN QB 82 no  100.0   0.0 0.000 0.000 0.000  1 0 no  0.000 0 0 
       1  45 LEU QB 46 yes  95.0 100.0 0.348 0.349 0.000  2 1 no  0.025 0 0 
       1  45 LEU QD 12 no   15.0  97.9 0.014 0.014 0.000  5 3 no  0.077 0 0 
       1  46 ARG QB 81 yes  95.0  99.9 0.179 0.179 0.000  1 0 no  0.047 0 0 
       1  47 LYS QB 21 no   60.0  10.1 0.015 0.149 0.134  3 0 no  0.781 0 6 
       1  47 LYS QD 32 no   50.0  99.9 0.045 0.045 0.000  3 2 no  0.022 0 0 
       1  47 LYS QE 80 no   20.0  39.5 0.064 0.161 0.098  1 0 no  0.984 0 3 
       1  47 LYS QG 31 no   60.0  52.1 0.248 0.476 0.228  3 2 yes 1.111 1 6 
       1  48 LYS QB 79 yes  95.0  96.8 0.209 0.216 0.007  1 0 no  0.371 0 0 
       1  49 HIS QB 30 no   50.0   2.6 0.005 0.188 0.183  3 2 no  0.950 0 5 
       1  50 LYS QB 78 yes  95.0 100.0 0.573 0.573 0.000  1 0 no  0.019 0 0 
       1  50 LYS QE 89 no  100.0   0.0 0.000 0.000 0.000  1 1 no  0.000 0 0 
       1  50 LYS QG 18 no   35.0  13.8 0.018 0.134 0.116  4 2 no  0.950 0 3 
       1  51 ARG QB 77 no   15.0  34.3 0.005 0.015 0.010  1 0 no  0.357 0 0 
       1  51 ARG QG 88 no  100.0 100.0 0.000 0.000 0.000  1 1 no  0.048 0 0 
       1  52 LEU QB 11 no   95.0  95.6 0.092 0.096 0.004  5 2 no  0.787 0 4 
       1  53 GLU QB  7 yes  85.0  77.9 0.566 0.727 0.161  5 0 yes 1.524 1 2 
       1  55 GLU QB 45 no   65.0  20.0 0.020 0.100 0.080  2 1 no  0.822 0 2 
       1  56 LEU QB 76 no   70.0  49.2 0.102 0.207 0.105  1 0 yes 1.014 1 5 
       1  59 HIS QB 38 no   95.0  27.8 0.029 0.104 0.075  2 0 no  0.954 0 3 
       1  60 GLU QB 44 yes  85.0  90.8 0.610 0.672 0.062  2 1 no  0.737 0 3 
       1  61 PRO QB 75 yes 100.0  99.6 1.529 1.535 0.006  1 0 no  0.163 0 0 
       1  64 GLN QB 74 yes  90.0  99.7 0.187 0.187 0.001  1 0 no  0.086 0 0 
       1  65 GLY QA 14 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1  66 VAL QG 43 no  100.0   0.0 0.000 0.000 0.000  2 1 no  0.000 0 0 
       1  67 LEU QB 73 no   20.0  25.1 0.014 0.055 0.041  1 0 no  0.826 0 1 
       1  68 ASP QB  6 no  100.0   0.0 0.000 0.000 0.000  5 0 no  0.000 0 0 
       1  70 GLY QA 37 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1  71 LYS QB 72 no   60.0  80.4 0.024 0.030 0.006  1 0 no  0.640 0 1 
       1  72 LYS QB 71 yes 100.0 100.0 0.144 0.144 0.000  1 0 no  0.000 0 0 
       1  73 LEU QB 70 no  100.0 100.0 0.019 0.019 0.000  1 0 no  0.389 0 0 
       1  74 SER QB 69 yes  95.0  97.5 0.514 0.527 0.013  1 0 no  0.510 0 1 
       1  75 ASP QB 68 yes  85.0  65.9 0.546 0.828 0.282  1 0 yes 1.434 3 3 
       1  76 ASP QB 13 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1  79 ILE QG 36 no    5.0 100.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1  80 GLY QA 67 no  100.0   0.0 0.000 0.000 0.000  1 0 no  0.000 0 0 
       1  82 GLU QB 66 no  100.0   0.0 0.000 0.000 0.000  1 0 no  0.000 0 0 
       1  85 GLN QB 65 no   90.0  77.7 0.078 0.100 0.022  1 0 no  0.776 0 5 
       1  85 GLN QG 24 no  100.0   0.0 0.000 0.000 0.000  3 1 no  0.000 0 0 
       1  86 GLN QB 64 yes  90.0  72.4 0.178 0.246 0.068  1 0 yes 1.165 1 1 
       1  86 GLN QG 87 no  100.0   0.0 0.000 0.000 0.000  1 1 no  0.000 0 0 
       1  87 ARG QB 29 yes  95.0 100.0 0.145 0.145 0.000  3 2 no  0.004 0 0 
       1  88 LEU QB 63 no   95.0  78.9 0.014 0.017 0.004  1 0 no  0.589 0 1 
       1  88 LEU QD 62 no   45.0   8.7 0.024 0.273 0.249  1 0 yes 1.322 2 5 
       1  90 GLN QB 61 yes  95.0  96.5 0.438 0.454 0.016  1 0 no  0.561 0 1 
       1  91 PHE QB  5 no   20.0 100.0 0.006 0.006 0.000  5 0 no  0.000 0 0 
       1  92 VAL QG 20 yes  80.0  33.6 0.212 0.631 0.419  3 0 yes 1.823 3 4 
       1  93 ASP QB  4 no   90.0 100.0 0.286 0.286 0.000  5 0 no  0.000 0 0 
       1  94 HIS QB 60 yes 100.0 100.0 0.413 0.413 0.000  1 0 no  0.000 0 0 
       1  95 TRP QB 59 no   30.0 100.0 0.012 0.012 0.000  1 0 no  0.000 0 0 
       1  96 LYS QB 58 no   75.0   9.9 0.011 0.114 0.103  1 0 no  0.975 0 3 
       1  97 GLU QB  3 no   75.0  37.0 0.188 0.507 0.320  5 0 yes 1.384 4 4 
       1  98 LEU QB 35 yes 100.0 100.0 0.134 0.134 0.000  2 0 no  0.000 0 0 
       1  99 LYS QB 57 no   85.0  48.9 0.010 0.021 0.010  1 0 no  0.512 0 1 
       1 100 GLN QB 56 yes  95.0  89.6 0.249 0.279 0.029  1 0 no  0.763 0 1 
       1 100 GLN QG 42 no  100.0   0.0 0.000 0.000 0.000  2 1 no  0.000 0 0 
       1 101 LEU QB 10 yes  90.0  99.9 0.115 0.115 0.000  5 2 no  0.037 0 0 
       1 101 LEU QD 51 no   15.0  87.6 0.002 0.002 0.000  2 2 no  0.077 0 0 
       1 105 ARG QB 55 yes  90.0  95.6 0.137 0.144 0.006  1 0 no  0.355 0 0 
       1 105 ARG QG 54 no  100.0   0.0 0.000 0.000 0.000  1 0 no  0.000 0 0 
       1 106 GLY QA 19 no  100.0   0.0 0.000 0.000 0.000  3 0 no  0.000 0 0 
       1 107 GLN QB 53 yes  95.0 100.0 0.486 0.487 0.000  1 0 no  0.067 0 0 
    stop_

save_



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