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
623570 6bnh 30373 cing 4-filtered-FRED Wattos check stereo assignment distance


data_6bnh


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        176
    _Stereo_assign_list.Swap_count           86
    _Stereo_assign_list.Swap_percentage      48.9
    _Stereo_assign_list.Deassign_count       99
    _Stereo_assign_list.Deassign_percentage  56.3
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   173.055
    _Stereo_assign_list.Total_e_high_states  1079.006
    _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  1 SER QB  94 yes  95.0  62.8  2.519  4.013  1.494 11  6 yes 2.417  9  17 
       1  2 GLU QB 116 yes  95.0  90.3  1.334  1.477  0.143  8  4 yes 1.091  1   3 
       1  2 GLU QG 155 no   55.0  58.0  0.850  1.466  0.616  4  2 yes 1.140  5  17 
       1  3 GLU QB 148 yes 100.0  93.3  0.173  0.185  0.012  4  0 no  0.157  0   0 
       1  3 GLU QG 168 no   30.0  34.8  0.147  0.422  0.275  2  0 yes 1.167  3   9 
       1  4 GLU QB 139 no   60.0  62.8  0.496  0.789  0.293  5  0 yes 0.998  0  21 
       1  4 GLU QG 174 no   70.0  64.7  0.498  0.769  0.271  1  0 yes 1.336  9  13 
       1  5 ASP QB  86 no   50.0  20.6  0.557  2.709  2.151 12  6 yes 1.581 16  37 
       1  6 LYS QB  96 yes 100.0  79.1  0.499  0.632  0.132 11  7 no  0.552  0   4 
       1  6 LYS QD 156 no   55.0  67.0  0.729  1.088  0.359  4  3 no  0.552  0   3 
       1  6 LYS QG 123 no   50.0   6.9  0.013  0.190  0.177  7  2 no  0.685  0   5 
       1  7 CYS QB  57 yes 100.0  85.9 11.484 13.377  1.893 16 10 no  0.172  0   0 
       1  8 LYS QB 154 yes  75.0  96.3  1.232  1.279  0.047  4  2 no  0.642  0   1 
       1  8 LYS QD 164 no   65.0  69.1  0.816  1.181  0.365  3  2 no  0.854  0  10 
       1  8 LYS QE 161 no   50.0   2.8  0.016  0.550  0.535  3  1 no  0.971  0  12 
       1  8 LYS QG 146 no   45.0  26.8  0.233  0.870  0.636  5  3 yes 1.052  2  16 
       1  9 PRO QB 105 no  100.0 100.0  1.410  1.411  0.001 10  6 no  0.050  0   0 
       1  9 PRO QD  60 no  100.0  85.2  5.409  6.350  0.941 16 12 no  0.854  0  10 
       1  9 PRO QG  93 no  100.0 100.0  0.741  0.741  0.000 11  6 no  0.034  0   0 
       1 10 MET QB  27 yes 100.0  94.3  4.411  4.680  0.268 20  9 yes 1.773 20  22 
       1 10 MET QG  51 yes 100.0  99.3  5.235  5.269  0.034 17 12 yes 0.775  0  40 
       1 11 SER QB 138 no   40.0   2.8  0.019  0.691  0.671  5  0 yes 1.253  7  12 
       1 12 TYR QB 102 no  100.0  99.9  1.258  1.259  0.001 10  4 yes 0.852  0  20 
       1 12 TYR QD  31 no  100.0  99.4 33.925 34.136  0.210 20 16 yes 1.255 20  20 
       1 12 TYR QE  68 no  100.0  99.9 39.283 39.306  0.023 15 12 no  0.558  0   2 
       1 13 GLU QB 109 no  100.0  99.8  1.944  1.947  0.003  9  5 yes 0.851  0  21 
       1 13 GLU QG 147 no  100.0  98.5  0.499  0.507  0.008  5  5 yes 1.597 31  60 
       1 14 GLU QB  75 no   75.0  83.3  4.381  5.262  0.881 13  3 yes 1.151  5  39 
       1 14 GLU QG  89 yes  90.0  88.6  2.715  3.065  0.350 11  2 yes 1.840  1   8 
       1 15 LYS QB  92 no  100.0  76.5  4.192  5.483  1.291 11  6 yes 1.101 20  60 
       1 15 LYS QD  35 no  100.0  98.8  5.509  5.574  0.065 19 12 yes 1.960 20  40 
       1 15 LYS QE  11 yes 100.0  60.5  4.769  7.877  3.108 28 19 yes 1.480 20  41 
       1 15 LYS QG  20 yes 100.0  93.6  5.714  6.106  0.391 24 14 yes 2.193 40  40 
       1 16 ARG QB  85 yes 100.0  94.5  4.806  5.084  0.278 12  6 yes 0.826  0  19 
       1 16 ARG QD  61 no   55.0  13.6  0.149  1.098  0.949 16 14 yes 1.525  8  23 
       1 16 ARG QG  38 yes 100.0  92.4  1.629  1.763  0.134 18  8 no  0.329  0   0 
       1 17 GLN QB  90 yes 100.0  87.4  1.693  1.937  0.244 11  4 no  0.254  0   0 
       1 17 GLN QE 113 no  100.0  98.7  3.280  3.324  0.044  9  7 no  0.421  0   0 
       1 17 GLN QG 104 yes 100.0 100.0  1.368  1.368  0.000 10  5 no  0.018  0   0 
       1 18 LEU QB  84 yes 100.0  97.6  8.480  8.686  0.206 12  5 yes 2.129 20  60 
       1 18 LEU QD   9 no  100.0  72.8 17.337 23.825  6.488 29 15 yes 1.109 18  86 
       1 19 SER QB 101 yes  75.0  94.4  1.898  2.011  0.113 10  4 no  0.874  0   5 
       1 20 LEU QB  55 no  100.0  99.7  6.931  6.951  0.020 16  7 no  0.128  0   0 
       1 20 LEU QD  25 no  100.0  96.9 37.361 38.558  1.197 21 13 no  0.421  0   0 
       1 21 ASP QB  45 yes 100.0  19.0  0.226  1.186  0.960 17  6 yes 2.094 32  59 
       1 22 ILE QG  83 yes 100.0  99.1  3.110  3.139  0.029 12  3 no  0.186  0   0 
       1 23 ASN QB  50 yes 100.0  86.1 12.529 14.554  2.025 17 10 no  0.509  0   1 
       1 23 ASN QD 145 yes 100.0  99.8  0.367  0.368  0.001  5  3 no  0.123  0   0 
       1 24 LYS QB  95 no  100.0  72.2  1.934  2.679  0.745 11  7 yes 0.866  0  48 
       1 24 LYS QD 136 yes  90.0  92.1  2.459  2.670  0.212  6  5 yes 1.248  2  12 
       1 24 LYS QE 112 yes  90.0  90.7  1.888  2.082  0.194  9  7 yes 1.299  1  19 
       1 24 LYS QG  58 yes 100.0  53.2  2.608  4.900  2.291 16 11 yes 1.289 21  62 
       1 25 LEU QB  37 no  100.0  99.3  0.970  0.977  0.007 18  5 no  0.507  0   2 
       1 25 LEU QD   4 no  100.0  62.2 12.223 19.653  7.429 32 24 yes 1.240 20  42 
       1 26 PRO QB  74 no  100.0  99.7  2.424  2.433  0.008 14 11 yes 0.867  0  20 
       1 26 PRO QD   8 yes 100.0  82.5 11.705 14.180  2.475 30 20 yes 1.588 20  40 
       1 26 PRO QG  52 yes 100.0 100.0  7.941  7.941  0.000 17 13 no  0.630  0   8 
       1 27 GLY QA  91 yes 100.0  85.7  8.595 10.033  1.437 11  5 yes 1.569 60  61 
       1 28 GLU QB 135 yes 100.0  96.6  0.571  0.591  0.020  6  2 no  0.271  0   0 
       1 28 GLU QG  82 yes  95.0  74.3  1.079  1.452  0.373 13 10 yes 2.782 20  41 
       1 29 LYS QB  59 yes 100.0  89.0  6.496  7.297  0.802 16 12 yes 1.157 18  60 
       1 29 LYS QD  32 yes 100.0  91.2  6.824  7.479  0.656 20 17 yes 1.011  1  45 
       1 29 LYS QE  41 yes 100.0  48.9  3.515  7.196  3.681 18 15 yes 0.541  0  20 
       1 29 LYS QG   2 yes 100.0  76.2 15.540 20.402  4.861 36 32 no  0.469  0   0 
       1 30 LEU QB  15 yes 100.0  82.5 13.537 16.412  2.875 25 17 yes 1.310 21  60 
       1 30 LEU QD  10 no  100.0  35.7  5.325 14.904  9.578 28 16 yes 1.192 21  72 
       1 31 GLY QA  98 no  100.0  97.3  3.980  4.092  0.112 10  2 yes 1.460 19  38 
       1 32 ARG QB  48 no  100.0  96.2  6.571  6.830  0.260 17  9 yes 0.656  0  33 
       1 32 ARG QD  67 yes  90.0  71.0  3.700  5.209  1.509 15  8 yes 2.599 53  84 
       1 32 ARG QG  19 yes 100.0  75.2 11.844 15.759  3.915 24 13 no  0.127  0   0 
       1 33 VAL QG  12 no  100.0  92.0 41.445 45.041  3.596 27 13 yes 1.791 21  60 
       1 34 VAL QG  49 no   95.0  81.9  5.653  6.899  1.246 17 10 yes 1.678  4  55 
       1 35 HIS QB  99 yes  95.0  98.6  2.224  2.256  0.032 10  3 no  0.533  0   2 
       1 36 ILE QG  34 yes 100.0  87.7 12.406 14.144  1.738 19  7 yes 1.054  1   1 
       1 37 ILE QG 159 yes 100.0 100.0  0.215  0.215  0.000  3  0 no  0.000  0   0 
       1 38 GLN QB  36 no  100.0  99.9  5.631  5.637  0.006 18  5 no  0.111  0   0 
       1 38 GLN QE 119 yes 100.0  69.5  1.254  1.804  0.550  7  1 yes 0.845  0  18 
       1 38 GLN QG  22 yes 100.0  48.0  2.441  5.088  2.647 23 11 no  0.549  0   3 
       1 39 SER QB  44 yes 100.0  99.3  1.923  1.937  0.014 17  5 no  0.119  0   0 
       1 40 ARG QB  54 no  100.0  59.7  7.174 12.011  4.836 16  5 yes 0.949  0  76 
       1 40 ARG QD  72 yes  95.0  91.1  2.235  2.453  0.217 14  7 yes 1.334  1   4 
       1 40 ARG QG  43 yes 100.0  86.1  4.841  5.623  0.782 17  4 no  0.496  0   0 
       1 41 GLU QB  26 no  100.0  82.3  4.602  5.589  0.987 20  9 no  0.095  0   0 
       1 41 GLU QG  65 yes 100.0  99.9  3.504  3.506  0.002 15  7 yes 1.632 20  22 
       1 42 PRO QB 125 yes 100.0  96.0  1.287  1.340  0.054  7  3 no  0.519  0   4 
       1 42 PRO QD 100 no   80.0  12.4  0.145  1.167  1.022 10  4 no  0.519  0   4 
       1 42 PRO QG 170 no   80.0  47.1  0.082  0.175  0.092  2  1 no  0.698  0   4 
       1 43 SER QB 132 no   75.0  24.7  0.015  0.063  0.047  6  1 no  0.392  0   0 
       1 44 LEU QB  29 yes 100.0  88.7  4.978  5.612  0.634 20 12 no  0.498  0   0 
       1 44 LEU QD  81 no  100.0  97.5  9.366  9.610  0.244 13  8 yes 0.723  0  22 
       1 45 LYS QB  88 yes 100.0  96.8  4.302  4.442  0.140 11  2 no  0.988  0   3 
       1 45 LYS QD 153 no   80.0  83.2  1.368  1.644  0.276  4  2 yes 1.689  1   1 
       1 45 LYS QE 165 no   30.0  13.6  0.071  0.522  0.451  3  3 no  0.988  0   6 
       1 45 LYS QG 129 yes  95.0  85.4  1.728  2.024  0.296  7  4 yes 1.502  1   7 
       1 46 ASN QB 141 yes  85.0  86.6  0.759  0.877  0.118  5  1 yes 1.154 10  13 
       1 46 ASN QD 137 yes  95.0  85.2  0.700  0.822  0.122  6  6 yes 1.535 20  38 
       1 47 SER QB  64 yes  90.0  75.7  3.215  4.245  1.030 15  6 yes 0.827  0  39 
       1 48 ASN QB  39 yes 100.0  65.4  3.878  5.933  2.055 18 10 no  0.339  0   0 
       1 48 ASN QD 130 no  100.0  91.2  3.122  3.424  0.301  7  6 no  0.301  0   0 
       1 49 PRO QB 108 yes 100.0  82.0  1.917  2.337  0.420  9  4 yes 1.551 19  36 
       1 49 PRO QD  79 yes  95.0  56.6  0.976  1.725  0.749 13  7 yes 1.490  4  21 
       1 49 PRO QG 152 yes 100.0  99.5  0.253  0.254  0.001  4  2 no  0.091  0   0 
       1 50 ASP QB 107 yes  75.0  80.7  4.041  5.007  0.966  9  4 yes 1.251  5  29 
       1 51 GLU QB  40 yes  95.0  52.9  3.009  5.689  2.680 18 11 yes 1.615  5  14 
       1 51 GLU QG 111 no   55.0  32.4  0.282  0.870  0.588  9  7 yes 1.581  7  25 
       1 52 ILE QG  53 no  100.0  98.1  1.893  1.929  0.037 16  3 no  0.588  0   1 
       1 53 GLU QB 106 yes 100.0  97.0  4.579  4.721  0.142  9  4 no  0.977  0   3 
       1 53 GLU QG  28 no   75.0  73.3  4.048  5.523  1.475 20 11 yes 1.743 11  23 
       1 54 ILE QG  33 yes 100.0  98.7  1.589  1.609  0.020 19  7 yes 0.574  0  11 
       1 55 ASP QB 131 no   55.0  13.2  0.145  1.102  0.956  6  1 yes 1.202 10  33 
       1 56 PHE QB 151 no  100.0 100.0  0.003  0.003  0.000  4  1 no  0.188  0   0 
       1 56 PHE QD 144 no  100.0  89.1  1.086  1.219  0.133  5  3 no  0.396  0   0 
       1 56 PHE QE  18 no  100.0  75.7 28.899 38.188  9.290 24 13 yes 2.994 81 102 
       1 57 GLU QB 118 no  100.0  97.0  1.177  1.213  0.037  7  0 no  0.248  0   0 
       1 57 GLU QG  70 no  100.0  99.9  3.820  3.823  0.003 14  5 no  0.131  0   0 
       1 59 LEU QB  16 yes 100.0  82.4  5.251  6.370  1.119 24  8 yes 1.142 59  60 
       1 59 LEU QD   5 no  100.0  93.2 24.110 25.859  1.749 31 13 yes 2.200 20  60 
       1 60 LYS QB 110 yes 100.0  99.4  5.617  5.651  0.034  9  6 no  0.150  0   0 
       1 60 LYS QD 128 no  100.0  90.6  0.299  0.331  0.031  7  4 no  0.277  0   0 
       1 60 LYS QE 140 no   95.0  75.5  0.300  0.397  0.097  5  1 yes 1.135  1   1 
       1 60 LYS QG  97 yes 100.0  69.1  1.488  2.153  0.665 11  8 no  0.057  0   0 
       1 61 PRO QB 127 yes 100.0  99.3  1.148  1.156  0.008  7  4 no  0.090  0   0 
       1 61 PRO QD  30 yes 100.0  64.6  7.300 11.294  3.994 20 14 no  0.622  0   9 
       1 61 PRO QG  76 yes 100.0  33.4  0.473  1.414  0.941 13  5 no  0.095  0   0 
       1 62 SER QB  63 yes 100.0  99.5  1.482  1.490  0.008 15  6 no  0.149  0   0 
       1 64 LEU QB  56 yes 100.0  97.0  5.720  5.898  0.178 16  8 yes 1.228 20  20 
       1 64 LEU QD   1 no  100.0  64.1 26.994 42.095 15.100 55 29 yes 1.087 29 150 
       1 65 ARG QB  47 no  100.0  88.6  6.272  7.077  0.804 17  8 no  0.114  0   0 
       1 65 ARG QD  46 yes  95.0  86.7  3.962  4.568  0.606 17  7 yes 1.024  1   5 
       1 65 ARG QG  66 yes 100.0  99.6  3.910  3.926  0.016 15  8 no  0.538  0   1 
       1 66 GLU QB  42 yes 100.0  93.3  9.489 10.166  0.677 17  3 no  0.860  0  11 
       1 66 GLU QG 134 yes  90.0  95.7  2.362  2.469  0.106  6  2 yes 0.922  0  17 
       1 67 LEU QB  14 no  100.0  91.8 10.363 11.285  0.921 25 11 yes 0.940  0  40 
       1 67 LEU QD   3 no  100.0  95.1 28.858 30.332  1.474 32 14 yes 0.840  0  36 
       1 68 GLU QB  78 no  100.0  74.8  4.206  5.626  1.420 13  7 yes 1.429 20  71 
       1 68 GLU QG  69 no   65.0  54.0  1.363  2.525  1.162 14  5 yes 2.394 33  79 
       1 69 ARG QB  62 yes 100.0  52.7  2.510  4.757  2.248 15  6 no  0.341  0   0 
       1 69 ARG QD  80 yes 100.0  99.4  3.660  3.683  0.023 13  8 no  0.224  0   0 
       1 69 ARG QG  71 yes 100.0  73.6  0.807  1.097  0.290 14  7 no  0.519  0   2 
       1 70 TYR QB  21 no  100.0  98.3  8.823  8.972  0.149 23 10 yes 1.151 20  48 
       1 70 TYR QD  24 no  100.0  95.8 25.424 26.535  1.111 21 10 yes 2.000 20  61 
       1 70 TYR QE  23 no  100.0  87.2 14.586 16.732  2.146 23 15 yes 2.391 60  62 
       1 71 VAL QG   7 no  100.0  75.0 16.256 21.677  5.421 30 16 yes 1.142 15  60 
       1 73 SER QB  87 yes 100.0  97.8  6.019  6.153  0.134 11  2 no  0.436  0   0 
       1 74 CYS QB  17 yes 100.0  87.1  8.211  9.431  1.220 24  9 yes 1.325 49  67 
       1 75 LEU QB 103 no  100.0  99.0  3.286  3.320  0.034 10  5 yes 1.132 20  20 
       1 75 LEU QD   6 no  100.0  77.1 18.512 24.009  5.497 31 19 yes 1.070  2  13 
       1 76 ARG QB 115 no  100.0  84.0  3.131  3.726  0.595  8  3 yes 1.306 20  20 
       1 76 ARG QD 114 yes  95.0  83.0  2.408  2.902  0.494  8  3 yes 1.231  2   7 
       1 76 ARG QG 122 yes 100.0  98.9  3.805  3.845  0.041  7  2 no  0.446  0   0 
       1 77 LYS QB 121 yes 100.0  95.4  4.193  4.396  0.203  7  2 yes 1.418  2   3 
       1 77 LYS QD 173 no   65.0  48.8  0.058  0.119  0.061  1  0 no  0.722  0   2 
       1 77 LYS QE 160 no   60.0  29.0  0.234  0.805  0.571  3  1 yes 1.505  5  12 
       1 77 LYS QG 150 no   95.0  91.9  1.195  1.301  0.106  4  1 no  0.985  0   2 
       1 78 LYS QB 133 yes  95.0  99.2  1.489  1.501  0.012  6  2 no  0.206  0   0 
       1 78 LYS QD 172 no   40.0  37.2  0.240  0.645  0.405  1  0 yes 1.369  8   8 
       1 78 LYS QG 149 yes 100.0  99.3  1.237  1.246  0.009  4  1 no  0.203  0   0 
       1 79 ARG QB 120 yes  90.0  76.5  1.386  1.812  0.426  7  2 yes 1.373  1   6 
       1 79 ARG QD 171 yes  85.0  42.7  0.142  0.334  0.191  2  2 yes 1.467 14  20 
       1 79 ARG QG 158 no   90.0  77.2  0.857  1.109  0.252  3  0 yes 1.576  2   2 
       1 80 LYS QB 176 no   65.0  76.7  0.130  0.170  0.039  1  1 yes 1.165  1   1 
       1 81 PRO QB 169 no   70.0  99.6  0.219  0.220  0.001  2  1 yes 0.970  0  10 
       1 81 PRO QD 124 yes 100.0  69.0  3.535  5.123  1.588  7  3 yes 1.134  1   4 
       1 81 PRO QG 167 no   70.0  67.7  0.270  0.399  0.129  2  0 yes 1.212  1   4 
       2  1 LYS QB 163 no   25.0  50.1  0.032  0.064  0.032  3  2 no  0.749  0   1 
       2  1 LYS QD 143 no    5.0 100.0  0.000  0.000  0.000  5  3 no  0.000  0   0 
       2  2 TRP QB 166 yes 100.0 100.0  0.280  0.280  0.000  2  0 no  0.000  0   0 
       2  7 LEU QB 126 no   75.0  50.1  0.079  0.158  0.079  7  4 no  0.000  0   0 
       2  7 LEU QD  13 no  100.0  73.4  1.797  2.447  0.650 27 14 no  0.576  0   6 
       2  8 LYS QE 157 no   80.0  86.9  0.447  0.514  0.067  4  4 no  0.234  0   0 
       2  8 LYS QG 117 no   85.0  47.4  0.626  1.320  0.694  8  8 yes 1.762 15  40 
       2  9 ARG QD 175 no   55.0  25.4  0.241  0.950  0.709  1  1 no  0.858  0   7 
       2 11 TYR QB 142 no   70.0  87.5  0.015  0.017  0.002  5  3 yes 0.891  0  17 
       2 11 TYR QD  77 no  100.0  97.8 25.156 25.733  0.577 13  7 yes 0.794  0  18 
       2 11 TYR QE  73 no  100.0  98.7 29.329 29.727  0.398 14  9 yes 1.589 20  20 
       2 12 ARG QD 162 no   45.0  24.9  0.174  0.698  0.524  3  2 no  0.822  0   2 
    stop_

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