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
495527 2l6p 17319 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2l6p


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        149
    _Stereo_assign_list.Swap_count           34
    _Stereo_assign_list.Swap_percentage      22.8
    _Stereo_assign_list.Deassign_count       51
    _Stereo_assign_list.Deassign_percentage  34.2
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   304.882
    _Stereo_assign_list.Total_e_high_states  554.907
    _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   2 MET QG  51 no   60.0  89.9  0.982   1.092  0.111 12  3 yes 1.675  7  13 
       1   3 ARG QD  55 no   60.0  19.9  0.041   0.208  0.167 11  0 no  0.541  0   7 
       1   4 ILE QG  18 yes 100.0  87.5  0.593   0.677  0.084 17  6 no  0.788  0   2 
       1   5 PRO QB 114 no   90.0  73.6  0.436   0.592  0.156  6  0 no  0.823  0   4 
       1   5 PRO QD  44 no  100.0 100.0  0.332   0.332  0.000 12  1 no  0.000  0   0 
       1   5 PRO QG 103 yes 100.0 100.0  0.295   0.295  0.000  7  1 no  0.000  0   0 
       1   6 SER QB 122 no   90.0  53.1  0.054   0.101  0.048  5  0 no  0.646  0   2 
       1   8 ILE QG 117 no  100.0  69.5  3.101   4.458  1.358  6  1 yes 1.465  6  15 
       1   9 GLN QB  24 no  100.0  95.3  1.634   1.714  0.080 15  2 no  0.454  0   0 
       1   9 GLN QE  93 no   45.0  73.9  0.011   0.015  0.004  8  2 no  0.205  0   0 
       1  10 LEU QB 109 yes  85.0  75.5  0.113   0.149  0.037  7  3 no  0.172  0   0 
       1  10 LEU QD  14 no   65.0  18.3  2.752  15.069 12.316 18 10 yes 4.286 40  53 
       1  11 HIS QB  35 no  100.0  92.4  2.111   2.284  0.173 14  1 yes 1.071  1   5 
       1  12 LYS QB 121 yes 100.0 100.0  0.517   0.518  0.000  5  0 no  0.056  0   0 
       1  12 LYS QG  92 no   90.0  86.6  0.069   0.080  0.011  8  2 no  0.431  0   0 
       1  14 SER QB 139 no   45.0  14.4  0.069   0.480  0.411  4  1 yes 1.187  1   4 
       1  15 LYS QB  63 yes  90.0  42.8  0.176   0.410  0.235 11  5 yes 1.082  1   7 
       1  15 LYS QD  83 no   40.0  57.6  0.200   0.347  0.147  9  6 yes 1.265  1   2 
       1  15 LYS QE 110 no   60.0  30.0  0.167   0.556  0.389  7  6 no  0.887  0  12 
       1  15 LYS QG  81 no   70.0  12.1  0.021   0.178  0.157  9  5 no  0.812  0   5 
       1  17 LEU QB  53 yes  75.0  28.4  0.833   2.933  2.100 12  8 yes 1.108  2  19 
       1  17 LEU QD  31 yes  80.0  66.0  3.757   5.691  1.934 15  8 yes 1.428  3  14 
       1  19 LEU QB  26 yes 100.0  93.3  1.188   1.273  0.085 15  4 no  0.598  0   3 
       1  19 LEU QD   9 no   70.0  81.9 24.884  30.402  5.518 24  9 yes 2.425 38  70 
       1  20 ARG QB  50 yes 100.0  90.8  0.847   0.933  0.086 12  3 no  0.367  0   0 
       1  20 ARG QD 108 no   60.0  30.8  0.512   1.659  1.147  7  3 yes 1.532 11  17 
       1  20 ARG QG  88 no   60.0  81.3  0.030   0.037  0.007  8  0 no  0.196  0   0 
       1  21 TYR QB 120 no  100.0 100.0  0.098   0.098  0.000  5  0 no  0.524  0   2 
       1  22 GLY QA  89 no  100.0  77.0  1.045   1.358  0.313  8  1 no  0.932  0   9 
       1  23 GLU QB  94 no   55.0   7.6  0.036   0.481  0.445  8  3 no  0.932  0  10 
       1  23 GLU QG 129 no   75.0   2.8  0.000   0.009  0.009  5  2 no  0.152  0   0 
       1  24 ASP QB  87 no  100.0  82.8  1.034   1.249  0.214  8  0 no  0.616  0   9 
       1  25 SER QB 113 no   75.0  48.6  0.009   0.018  0.009  6  0 no  0.169  0   0 
       1  26 TYR QB 102 no   80.0  92.2  0.029   0.032  0.002  7  1 no  0.402  0   0 
       1  27 ASP QB  86 no   55.0  59.3  0.648   1.092  0.444  8  0 yes 1.046  1  14 
       1  28 LEU QB  39 yes 100.0  87.0  1.422   1.635  0.213 14  9 no  0.808  0   8 
       1  28 LEU QD  11 no   55.0  19.7  0.925   4.689  3.764 22  9 yes 1.788 36  70 
       1  29 PRO QB  66 yes 100.0  99.6  1.305   1.311  0.006 10  2 no  0.081  0   0 
       1  29 PRO QD  34 no  100.0  66.0  1.125   1.705  0.580 15  9 no  0.646  0   3 
       1  29 PRO QG 147 no  100.0 100.0  0.462   0.462  0.000  2  0 no  0.001  0   0 
       1  31 GLU QB 106 no   80.0  95.7  0.032   0.033  0.001  7  2 no  0.113  0   0 
       1  31 GLU QG  99 yes  85.0  85.1  0.535   0.629  0.094  7  0 yes 1.284  1   1 
       1  32 PHE QB  71 no  100.0  99.8  0.678   0.679  0.002 10  4 no  0.066  0   0 
       1  33 LEU QB  30 no  100.0  90.7  4.726   5.211  0.486 15  7 yes 1.608  5   6 
       1  33 LEU QD  12 no   65.0  20.9  1.561   7.450  5.890 22 11 yes 3.289 32  49 
       1  34 ARG QB  85 no   90.0  99.7  0.185   0.185  0.000  8  0 no  0.093  0   0 
       1  34 ARG QD 138 no   75.0  55.4  0.358   0.646  0.288  4  1 yes 1.071  1   2 
       1  35 VAL QG  13 yes 100.0  99.9  7.595   7.604  0.009 21  3 no  0.127  0   0 
       1  36 HIS QB  80 no   25.0  40.5  0.068   0.167  0.099  9  4 no  0.594  0   4 
       1  37 SER QB  62 no   70.0  63.1  0.991   1.569  0.578 11  5 yes 1.104  3   8 
       1  38 PRO QB 142 yes  80.0  92.3  0.362   0.392  0.030  3  0 no  0.684  0   1 
       1  38 PRO QD  27 yes  90.0  83.6  2.066   2.470  0.404 15  5 yes 1.262  2   8 
       1  38 PRO QG 146 no  100.0   0.0  0.000   0.000  0.000  2  0 no  0.000  0   0 
       1  39 SER QB  54 no   55.0  15.6  0.078   0.501  0.423 11  0 yes 1.213  2  13 
       1  41 GLU QB 135 no  100.0  99.7  0.301   0.302  0.001  4  0 no  0.069  0   0 
       1  41 GLU QG 149 no   25.0 100.0  0.009   0.009  0.000  1  0 no  0.000  0   0 
       1  43 GLN QE 134 yes 100.0  88.5  3.101   3.504  0.403  4  0 yes 1.513  3   8 
       1  44 GLY QA 133 no   45.0  74.7  0.300   0.401  0.102  4  0 no  0.660  0   5 
       1  45 HIS QB 112 no   90.0  95.8  0.010   0.011  0.000  6  0 no  0.170  0   0 
       1  46 GLY QA 132 yes  75.0   9.1  1.109  12.133 11.023  4  0 yes 5.665 16  19 
       1  47 ASN QB  82 no   50.0  47.4  0.138   0.291  0.153  9  6 no  0.630  0   1 
       1  47 ASN QD 128 no   95.0  99.4  0.136   0.137  0.001  5  2 no  0.091  0   0 
       1  48 PRO QB 148 no   85.0  98.7  0.103   0.104  0.001  1  0 no  0.071  0   0 
       1  48 PRO QD  95 no  100.0  85.3  0.468   0.549  0.081  8  4 no  0.630  0   1 
       1  50 LEU QB  91 no   85.0  91.2  0.064   0.071  0.006  8  2 no  0.176  0   0 
       1  50 LEU QD   5 yes  75.0  59.8  4.274   7.153  2.879 28 11 yes 1.822 15  27 
       1  51 GLN QB 105 no   85.0  99.5  0.025   0.025  0.000  7  2 no  0.052  0   0 
       1  51 GLN QE  57 no  100.0  70.8  1.887   2.663  0.776 11  1 yes 1.506  7  13 
       1  51 GLN QG  75 no   70.0  40.8  0.092   0.226  0.134  9  1 no  0.630  0   6 
       1  52 TYR QB  38 no   40.0  27.4  0.435   1.590  1.155 14  8 no  0.598  0   3 
       1  53 GLY QA 101 no   35.0  24.9  0.097   0.392  0.294  7  1 yes 1.016  1   8 
       1  54 LYS QB 125 no   65.0  73.8  0.214   0.290  0.076  5  1 no  0.435  0   0 
       1  54 LYS QD 145 no   80.0  63.8  0.084   0.132  0.048  2  0 no  0.586  0   6 
       1  55 LEU QB  33 no   55.0  39.7  0.155   0.391  0.236 15  9 no  0.698  0   2 
       1  55 LEU QD  19 no   55.0  12.4  0.530   4.266  3.736 17 10 yes 2.145 29  60 
       1  56 ASN QB 127 no  100.0   0.0  0.000   0.000  0.000  5  2 no  0.000  0   0 
       1  56 ASN QD  20 no   65.0  20.8  0.343   1.648  1.305 17 13 yes 1.341  2   5 
       1  57 VAL QG   7 no   70.0  74.3 12.304  16.559  4.255 26  9 yes 1.915 25  45 
       1  58 GLY QA  23 no   55.0   2.9  0.041   1.399  1.358 16 10 no  0.868  0   5 
       1  59 LEU QB  29 no  100.0   9.6  1.180  12.283 11.104 15  7 yes 2.205  7  37 
       1  59 LEU QD   6 no   50.0   3.4  0.147   4.269  4.121 27  7 yes 1.766 26  41 
       1  60 VAL QG   8 no  100.0  98.2 11.674  11.886  0.212 25 10 no  0.879  0   4 
       1  61 GLY QA  70 yes 100.0  82.9  1.014   1.223  0.209 10  4 no  0.085  0   0 
       1  63 GLU QB 116 yes  90.0  79.3  0.505   0.637  0.132  6  1 no  0.648  0   2 
       1  63 GLU QG  98 no   85.0  90.3  0.060   0.067  0.006  7  0 no  0.143  0   0 
       1  66 GLY QA  47 yes 100.0  98.4  1.630   1.657  0.027 12  2 no  0.512  0   1 
       1  67 GLN QB  65 no   90.0  89.1  1.763   1.979  0.215 10  1 yes 1.252  2   3 
       1  67 GLN QE 137 no   95.0  99.9  1.794   1.796  0.001  4  1 no  0.079  0   0 
       1  68 TYR QB  41 yes  90.0  93.2  0.297   0.318  0.022 13  0 no  0.450  0   0 
       1  70 LEU QB 131 no   90.0 100.0  0.370   0.370  0.000  4  0 no  0.001  0   0 
       1  70 LEU QD  21 no   65.0  10.0  0.671   6.729  6.058 16  2 yes 2.220 47  85 
       1  71 LYS QB  42 no   50.0   2.3  0.066   2.863  2.797 13  4 yes 1.589  1   9 
       1  71 LYS QD 136 no   45.0  98.8  0.037   0.037  0.000  4  1 no  0.028  0   0 
       1  71 LYS QG 115 yes  95.0  48.0  5.886  12.261  6.375  6  1 yes 4.583 16  17 
       1  72 LEU QB  28 no  100.0   7.8  0.808  10.418  9.610 15  6 yes 3.764 28  38 
       1  72 LEU QD   2 no   60.0  37.9  5.685  15.006  9.321 35 17 yes 2.859 49  96 
       1  73 SER QB  17 no  100.0  97.9  3.349   3.419  0.070 17  6 no  0.241  0   0 
       1  74 PHE QB 104 yes 100.0  76.7  1.206   1.572  0.366  7  2 no  0.017  0   0 
       1  75 ASP QB  79 no   70.0  20.6  0.099   0.479  0.380  9  4 yes 1.307  3   8 
       1  76 ASP QB 118 no   95.0  17.5  0.000   0.002  0.002  6  2 no  0.144  0   0 
       1  78 HIS QB 141 no  100.0   0.0  0.000   0.029  0.029  3  0 no  0.293  0   0 
       1  80 SER QB 126 no   65.0   1.9  1.653  87.806 86.153  5  2 yes 5.981 44  46 
       1  81 GLY QA 143 no   65.0  18.6  1.847   9.937  8.090  3  1 yes 4.039 31  32 
       1  83 PHE QB  68 no   70.0   4.8  0.146   3.075  2.928 10  3 no  0.621  0   1 
       1  83 PHE QE  40 no   70.0  54.7 60.755 111.112 50.358 14 11 yes 9.720 88 116 
       1  85 TRP QB  15 yes 100.0  90.1  0.949   1.053  0.104 17  2 no  0.768  0   3 
       1  86 ASP QB 130 no   75.0   2.5  0.001   0.026  0.026  4  0 no  0.358  0   0 
       1  87 TYR QB 119 no  100.0 100.0  1.873   1.873  0.000  5  0 no  0.072  0   0 
       1  88 LEU QB  46 no  100.0  33.0  0.327   0.991  0.665 12  2 no  0.013  0   0 
       1  90 GLU QB  56 yes 100.0  99.8  1.809   1.813  0.004 11  1 no  0.080  0   0 
       1  91 LEU QB  61 no   95.0  73.6  0.816   1.109  0.292 11  4 no  0.147  0   0 
       1  91 LEU QD   4 no  100.0  96.2 14.412  14.982  0.570 29 11 no  0.820  0   7 
       1  94 ARG QB  73 yes 100.0  93.1  0.212   0.228  0.016 10  5 no  0.000  0   0 
       1  94 ARG QD  64 no   20.0  10.3  0.037   0.359  0.322 11  7 yes 1.157  1   1 
       1  94 ARG QG  84 no   70.0  95.4  0.091   0.096  0.004  8  0 no  0.672  0   4 
       1  95 LYS QB  60 no  100.0  96.4  0.954   0.989  0.035 11  3 no  0.626  0   1 
       1  95 LYS QD  72 yes  80.0  97.3  0.238   0.244  0.007 10  5 no  0.196  0   0 
       1  95 LYS QE  74 no   40.0   3.9  0.082   2.101  2.019 10  7 yes 2.073 10  23 
       1  95 LYS QG  45 no  100.0  99.9  0.774   0.775  0.001 12  2 no  0.068  0   0 
       1  96 ASP QB 124 no   70.0  87.0  0.700   0.805  0.105  5  1 no  0.295  0   0 
       1  97 GLN QB  49 no   50.0  50.7  0.150   0.296  0.146 12  3 yes 1.185  1   2 
       1  97 GLN QE  59 yes  80.0   9.0  0.608   6.733  6.125 11  3 yes 1.558  5  21 
       1  98 LEU QB  16 no   55.0  44.4  0.162   0.364  0.202 17  4 no  0.736  0   4 
       1  98 LEU QD   1 no   60.0  15.5  2.036  13.145 11.110 37 16 yes 2.907 65 138 
       1  99 TRP QB 100 yes 100.0  99.4  1.345   1.353  0.008  7  1 no  0.212  0   0 
       1 101 ASP QB  90 no   65.0   2.1  0.052   2.443  2.391  8  2 no  0.323  0   0 
       1 102 TYR QB  97 no  100.0  98.1  0.069   0.071  0.001  7  0 no  0.426  0   0 
       1 103 LEU QB  52 no   75.0  52.7  0.011   0.020  0.010 12  4 no  0.089  0   0 
       1 103 LEU QD  10 no   65.0  19.8  1.061   5.344  4.284 23  6 yes 2.230 33  77 
       1 105 GLU QB  25 yes 100.0  94.1  0.567   0.602  0.035 15  4 no  0.239  0   0 
       1 105 GLU QG  67 no   40.0   4.9  0.023   0.466  0.444 10  3 no  0.528  0   1 
       1 106 LEU QB  76 no  100.0  84.4  0.009   0.011  0.002  9  2 no  0.167  0   0 
       1 106 LEU QD   3 no   80.0  30.7  1.967   6.409  4.443 30  9 yes 3.146 29  41 
       1 108 SER QB 111 no   75.0  79.2  1.855   2.341  0.486  6  0 yes 1.140  2  11 
       1 111 LYS QB  78 no  100.0  98.1  1.824   1.860  0.035  9  4 no  0.081  0   0 
       1 111 LYS QD  96 no  100.0 100.0  0.400   0.400  0.000  7  0 no  0.000  0   0 
       1 111 LYS QE  69 no   80.0  52.8  0.066   0.125  0.059 10  4 no  0.503  0   1 
       1 111 LYS QG  36 yes 100.0  98.9  0.689   0.697  0.008 14  6 no  0.257  0   0 
       1 112 SER QB  22 yes  95.0  98.5  1.658   1.683  0.025 16  8 no  0.482  0   0 
       1 113 ARG QB  58 no   95.0  90.4  1.280   1.415  0.135 11  3 yes 1.009  1   1 
       1 113 ARG QD 107 no   55.0   0.6  0.014   2.179  2.165  7  3 yes 1.019  1   2 
       1 113 ARG QG  48 yes 100.0  49.4  0.174   0.353  0.179 12  3 yes 1.165  1   3 
       1 114 ASP QB  43 no  100.0  93.6  1.577   1.685  0.108 13 10 no  0.698  0   2 
       1 115 PRO QB 123 no  100.0  99.9  2.442   2.444  0.002  5  1 no  0.060  0   0 
       1 115 PRO QD  32 no  100.0  79.1  2.008   2.539  0.531 15  9 no  0.067  0   0 
       1 115 PRO QG  77 no  100.0  97.8  2.655   2.716  0.061  9  4 no  0.827  0   1 
       1 116 ASP QB 140 no   50.0 100.0  0.001   0.001  0.000  3  0 no  0.000  0   0 
       1 117 GLU QB  37 no   70.0  94.5  0.073   0.077  0.004 14  7 no  0.280  0   0 
       1 117 GLU QG 144 no   55.0  29.1  0.017   0.060  0.042  2  0 no  0.475  0   0 
    stop_

save_



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