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
400817 1v5q 10109 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1v5q


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        111
    _Stereo_assign_list.Swap_count           35
    _Stereo_assign_list.Swap_percentage      31.5
    _Stereo_assign_list.Deassign_count       25
    _Stereo_assign_list.Deassign_percentage  22.5
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   83.934
    _Stereo_assign_list.Total_e_high_states  292.397
    _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  10 GLN QB  91 no   35.0  76.0  0.014  0.018 0.004  5  0 no  0.149  0   0 
       1  11 VAL QG  79 no   75.0  55.4  2.985  5.393 2.407  6  0 yes 2.194 16  25 
       1  12 VAL QG  11 yes 100.0  99.1  8.137  8.213 0.076 17  6 no  0.325  0   0 
       1  13 HIS QB  90 yes 100.0 100.0  0.267  0.267 0.000  5  0 no  0.025  0   0 
       1  15 GLU QB  50 yes 100.0  30.8  0.304  0.987 0.683  9  2 no  0.027  0   0 
       1  15 GLU QG  45 no   80.0  88.0  0.615  0.698 0.083  9  1 no  0.704  0   4 
       1  18 GLU QB  96 yes  75.0  65.2  0.296  0.454 0.158  4  0 no  0.960  0   3 
       1  18 GLU QG  69 no   35.0  96.1  0.002  0.002 0.000  7  0 no  0.036  0   0 
       1  19 VAL QG  29 yes  75.0  50.6  2.538  5.015 2.477 12  3 yes 2.207 10  16 
       1  20 VAL QG  17 no   45.0  26.9  1.023  3.796 2.773 14  0 yes 1.383 24  49 
       1  21 LEU QB  20 no  100.0 100.0  4.048  4.048 0.000 14  9 no  0.031  0   0 
       1  21 LEU QD   2 yes  85.0  74.5 13.729 18.422 4.693 28 13 yes 2.611 23  32 
       1  24 ASP QB   5 yes 100.0  29.0  1.654  5.698 4.043 20 11 no  0.293  0   0 
       1  25 PRO QB  98 yes 100.0  17.2  1.306  7.616 6.309  4  2 no  0.140  0   0 
       1  25 PRO QD  66 no  100.0 100.0  0.000  0.000 0.000  8  4 no  0.024  0   0 
       1  26 VAL QG  33 no   70.0  84.7 11.647 13.750 2.103 11  2 yes 2.480 83  84 
       1  28 GLY QA  60 yes 100.0 100.0  0.804  0.804 0.000  8  1 no  0.000  0   0 
       1  29 PHE QB  34 no  100.0  35.8  0.421  1.175 0.755 11  3 no  0.020  0   0 
       1  30 GLY QA  71 yes 100.0 100.0  0.493  0.493 0.000  7  2 no  0.000  0   0 
       1  31 ILE QG  44 no  100.0 100.0  0.224  0.224 0.000  9  1 no  0.017  0   0 
       1  32 GLN QB  30 yes 100.0 100.0  1.471  1.471 0.000 12  6 no  0.135  0   0 
       1  32 GLN QE  97 no    5.0 100.0  0.000  0.000 0.000  4  2 no  0.000  0   0 
       1  33 LEU QB  31 no   85.0   8.2  0.573  6.976 6.402 12  7 yes 3.083  8   8 
       1  33 LEU QD   4 no   60.0  48.1  9.008 18.727 9.719 21  9 yes 2.651 87 122 
       1  34 GLN QE 104 no  100.0   0.0  0.000  0.000 0.000  3  2 no  0.000  0   0 
       1  34 GLN QG  75 no   90.0  44.9  0.065  0.144 0.079  7  4 no  0.625  0   4 
       1  35 GLY QA  95 no    5.0  35.2  0.001  0.004 0.002  4  0 no  0.216  0   0 
       1  36 SER QB  57 no   60.0  82.4  0.052  0.063 0.011  8  0 no  0.521  0   1 
       1  37 VAL QG  56 no   80.0  76.0  1.885  2.481 0.596  8  0 yes 1.957  5  11 
       1  38 PHE QB  94 no   20.0  48.2  0.006  0.012 0.006  4  0 no  0.238  0   0 
       1  41 GLU QB  78 no   40.0  97.6  0.026  0.027 0.001  6  0 no  0.065  0   0 
       1  43 LEU QB  65 no   55.0  36.0  0.054  0.150 0.096  8  3 no  0.484  0   0 
       1  43 LEU QD   9 no   55.0  21.9  1.527  6.985 5.458 18  9 yes 2.488 31  57 
       1  46 PRO QB  99 no  100.0   0.0  0.000  0.000 0.000  4  4 no  0.000  0   0 
       1  46 PRO QD 110 no  100.0 100.0  0.000  0.000 0.000  2  0 no  0.016  0   0 
       1  46 PRO QG 109 no  100.0 100.0  0.073  0.073 0.000  2  0 no  0.000  0   0 
       1  47 PRO QB  72 yes  90.0  92.1  0.427  0.464 0.036  7  3 no  0.248  0   0 
       1  47 PRO QD  39 no  100.0  59.6  3.628  6.084 2.456 10  5 no  0.022  0   0 
       1  47 PRO QG  35 no  100.0  52.1  2.967  5.697 2.730 10  2 no  0.008  0   0 
       1  48 LEU QB  22 no  100.0  96.6  2.175  2.251 0.076 13  8 no  0.074  0   0 
       1  48 LEU QD   6 yes  90.0  89.9 11.374 12.656 1.282 19 13 yes 1.656  4   5 
       1  49 ILE QG  64 no   40.0  18.2  0.501  2.761 2.260  8  3 no  0.357  0   0 
       1  50 SER QB  62 yes 100.0  95.5  2.865  3.000 0.135  8  2 no  0.625  0   4 
       1  51 TYR QB  54 yes 100.0  99.6  0.803  0.806 0.003  9  4 no  0.135  0   0 
       1  52 ILE QG  42 yes 100.0 100.0  0.112  0.112 0.000  9  0 no  0.000  0   0 
       1  53 GLU QG  25 no   70.0  35.8  0.284  0.794 0.510 12  0 yes 1.100  8  14 
       1  55 ASP QB  93 no  100.0 100.0  0.020  0.020 0.000  4  0 no  0.389  0   0 
       1  56 SER QB  16 no  100.0  48.8  0.505  1.035 0.530 15  5 no  0.044  0   0 
       1  57 PRO QB  38 yes 100.0  63.6  1.266  1.989 0.723 10  5 no  0.056  0   0 
       1  57 PRO QD  18 yes 100.0  99.8  2.034  2.038 0.004 14  6 no  0.068  0   0 
       1  57 PRO QG  51 yes 100.0 100.0  1.641  1.642 0.001  9  3 no  0.073  0   0 
       1  59 GLU QB  24 yes 100.0 100.0  0.345  0.345 0.000 12  0 no  0.010  0   0 
       1  60 ARG QB  49 yes 100.0 100.0  0.894  0.894 0.000  9  2 no  0.000  0   0 
       1  60 ARG QD  83 yes  95.0  98.8  0.484  0.490 0.006  6  2 no  0.336  0   0 
       1  60 ARG QG  68 no   85.0  99.9  0.008  0.008 0.000  7  0 no  0.012  0   0 
       1  61 CYS QB  53 no   75.0  48.4  0.657  1.359 0.702  9  4 no  0.991  0   4 
       1  62 GLY QA 108 no  100.0  99.0  0.071  0.072 0.001  2  0 no  0.317  0   0 
       1  63 VAL QG  28 no  100.0  97.8  2.715  2.777 0.062 12  3 no  0.991  0   1 
       1  64 LEU QB  27 no  100.0  99.9  0.028  0.028 0.000 12  3 no  0.000  0   0 
       1  64 LEU QD  12 no   95.0  93.4 17.889 19.163 1.274 16  5 yes 2.522  6   8 
       1  65 GLN QB  89 no  100.0  96.5  0.015  0.016 0.001  5  0 no  0.168  0   0 
       1  65 GLN QE 111 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0   0 
       1  66 ILE QG  32 no  100.0  99.4  1.329  1.337 0.008 11  0 no  0.131  0   0 
       1  67 GLY QA  40 yes 100.0  94.0  0.331  0.352 0.021 10  7 no  0.109  0   0 
       1  68 ASP QB  14 no   75.0  10.9  0.124  1.140 1.016 15  2 yes 1.466  7  20 
       1  69 ARG QB  61 no   35.0  41.2  0.164  0.397 0.233  8  2 yes 0.568  0  11 
       1  69 ARG QD  48 yes 100.0  66.8  1.179  1.765 0.586  9  2 yes 0.554  0  16 
       1  69 ARG QG  67 no  100.0  63.8  0.009  0.014 0.005  7  0 no  0.188  0   0 
       1  70 VAL QG   8 yes  95.0  97.0 13.536 13.954 0.418 18  4 yes 1.447  3   8 
       1  71 MET QB  82 yes 100.0 100.0  1.619  1.619 0.000  6  2 no  0.041  0   0 
       1  71 MET QG  47 no   70.0  93.4  0.503  0.538 0.035  9  2 yes 1.082  2  11 
       1  73 ILE QG  63 yes 100.0 100.0  0.100  0.100 0.000  8  3 no  0.000  0   0 
       1  74 ASN QB  85 no   80.0  57.5  0.038  0.065 0.028  6  4 no  0.510  0   1 
       1  74 ASN QD  76 no   85.0  98.6  0.911  0.924 0.013  7  5 no  0.300  0   0 
       1  75 GLY QA 107 no  100.0  93.2  0.008  0.009 0.001  2  0 no  0.170  0   0 
       1  76 ILE QG  80 no   80.0  69.5  0.026  0.037 0.011  6  1 no  0.345  0   0 
       1  77 PRO QD  70 no   85.0  89.5  0.237  0.264 0.028  7  1 no  0.345  0   0 
       1  77 PRO QG 102 no  100.0 100.0  0.022  0.022 0.000  3  0 no  0.000  0   0 
       1  80 ASP QB 106 no   65.0  86.7  0.100  0.115 0.015  2  0 no  0.607  0   6 
       1  81 SER QB  52 no   55.0  85.5  0.870  1.018 0.147  9  4 no  0.895  0   2 
       1  83 PHE QB  74 no   95.0  88.3  0.065  0.074 0.009  7  4 no  0.079  0   0 
       1  83 PHE QE 103 yes  80.0  76.4  9.052 11.853 2.801  3  2 yes 2.944  9   9 
       1  84 GLU QB  92 no   95.0 100.0  0.142  0.142 0.000  4  0 no  0.000  0   0 
       1  84 GLU QG  88 no   40.0  75.6  0.140  0.185 0.045  5  0 no  0.772  0   1 
       1  85 GLU QB  21 no   95.0  89.9  0.966  1.075 0.108 13  5 no  0.792  0   1 
       1  87 ASN QB  37 yes  95.0  24.3  1.860  7.653 5.792 10  4 no  0.623  0   1 
       1  87 ASN QD  84 no  100.0 100.0  0.689  0.689 0.000  6  3 no  0.000  0   0 
       1  88 GLN QB  43 no   90.0  85.2  0.009  0.011 0.002  9  1 no  0.199  0   0 
       1  88 GLN QE 105 no   30.0  27.8  0.045  0.161 0.116  2  0 no  0.943  0   3 
       1  89 LEU QB  10 no  100.0  99.9  0.021  0.021 0.000 17  5 no  0.202  0   0 
       1  89 LEU QD   3 yes 100.0  99.2 16.780 16.920 0.139 24 10 yes 1.154  1   3 
       1  90 LEU QD  15 no   95.0  97.6  6.027  6.177 0.150 15  5 yes 1.251  2   2 
       1  91 ARG QG  55 no  100.0  95.5  0.087  0.091 0.004  8  0 no  0.403  0   0 
       1  92 ASP QB  59 no   25.0  99.6  0.008  0.008 0.000  8  1 no  0.000  0   0 
       1  95 ILE QG  77 no  100.0 100.0  0.052  0.052 0.000  6  0 no  0.265  0   0 
       1  97 SER QB  41 no   95.0  99.9  0.157  0.157 0.000  9  0 no  0.031  0   0 
       1  99 VAL QG   1 no  100.0  79.3 12.891 16.261 3.370 31 15 yes 1.246  3   3 
       1 101 LEU QB  13 yes 100.0  46.4  1.436  3.093 1.656 16  9 yes 2.068  5  10 
       1 101 LEU QD  19 no   60.0  60.2  2.954  4.905 1.951 14  7 yes 2.153 36  60 
       1 102 GLU QB  58 no   55.0  91.6  0.271  0.296 0.025  8  1 yes 1.108  1   5 
       1 102 GLU QG  26 no   85.0   6.6  0.110  1.663 1.554 12  2 no  0.153  0   0 
       1 103 ILE QG  36 yes 100.0  62.8  0.805  1.283 0.478 10  4 no  0.031  0   0 
       1 104 GLU QB  46 yes 100.0  99.9  0.512  0.513 0.000  9  2 no  0.043  0   0 
       1 104 GLU QG  23 no  100.0  99.9  0.821  0.822 0.001 12  0 no  0.091  0   0 
       1 105 PHE QB 101 no  100.0 100.0  0.941  0.941 0.000  3  0 no  0.000  0   0 
       1 106 ASP QB  73 yes  80.0  89.1  0.119  0.133 0.014  7  4 no  0.325  0   0 
       1 107 VAL QG   7 no   90.0  89.5 11.188 12.502 1.315 18  3 yes 2.336  8  12 
       1 109 GLU QB  81 yes  75.0  54.4  0.117  0.215 0.098  6  2 no  0.518  0   1 
       1 111 VAL QG 100 no   70.0  89.4  0.047  0.052 0.006  3  0 no  0.262  0   0 
       1 112 ILE QG  87 no   50.0  77.5  0.018  0.023 0.005  5  0 no  0.266  0   0 
       1 113 PRO QD  86 no  100.0  99.8  0.069  0.069 0.000  5  0 no  0.431  0   0 
    stop_

save_



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