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
542498 2ltt 18496 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2ltt


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        186
    _Stereo_assign_list.Swap_count           76
    _Stereo_assign_list.Swap_percentage      40.9
    _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   30.477
    _Stereo_assign_list.Total_e_high_states  495.125
    _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  4 LYS QB  167 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  5 LEU QB   51 no   80.0  60.4  0.027  0.045 0.018  9  3 no 0.426 0 0 
       1  5 LEU QD    2 no  100.0  99.1 11.899 12.004 0.105 40 15 no 0.287 0 0 
       1  6 LYS QB  114 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  6 LYS QE  166 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  6 LYS QG   60 yes 100.0 100.0  0.325  0.325 0.000  8  1 no 0.000 0 0 
       1  8 GLU QG  165 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  9 ILE QG   34 yes 100.0 100.0  0.189  0.189 0.000 11  2 no 0.000 0 0 
       1 10 ILE QG   24 yes 100.0  99.7  2.940  2.949 0.009 16  5 no 0.043 0 0 
       1 11 GLU QB   41 yes 100.0  73.2  1.583  2.162 0.579 10  4 no 0.000 0 0 
       1 11 GLU QG  164 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 12 GLU QB   70 yes 100.0 100.0  0.147  0.147 0.000  7  0 no 0.000 0 0 
       1 12 GLU QG  113 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 13 LEU QB   54 yes 100.0 100.0  0.714  0.714 0.000  9  5 no 0.000 0 0 
       1 13 LEU QD   22 no  100.0 100.0 15.992 16.000 0.008 17  9 no 0.179 0 0 
       1 14 ILE QG   65 no   75.0  28.2  0.020  0.069 0.050  8  3 no 0.359 0 0 
       1 15 VAL QG   16 yes 100.0  99.9 41.548 41.591 0.043 21  4 no 0.222 0 0 
       1 16 LEU QB   79 yes 100.0  99.9  1.721  1.722 0.001  7  5 no 0.067 0 0 
       1 16 LEU QD    7 no  100.0 100.0  3.418  3.418 0.000 27  6 no 0.044 0 0 
       1 17 SER QB  163 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.041 0 0 
       1 18 GLU QB   48 yes 100.0  81.4  1.758  2.159 0.401  9  2 no 0.193 0 0 
       1 19 ASN QB  162 yes 100.0 100.0  0.277  0.277 0.000  2  0 no 0.000 0 0 
       1 21 LYS QB   59 no   90.0 100.0  0.015  0.015 0.000  8  1 no 0.000 0 0 
       1 21 LYS QD   91 yes 100.0  96.5  0.818  0.848 0.030  5  0 no 0.242 0 0 
       1 21 LYS QE  112 no  100.0   0.0  0.000  0.029 0.029  4  0 no 0.298 0 0 
       1 21 LYS QG   46 yes 100.0 100.0  0.144  0.144 0.000  9  1 no 0.000 0 0 
       1 22 GLY QA   97 yes 100.0 100.0  0.530  0.530 0.000  5  3 no 0.000 0 0 
       1 23 TRP QB   73 yes 100.0 100.0  0.600  0.600 0.000  7  1 no 0.054 0 0 
       1 24 ARG QB  127 yes 100.0 100.0  1.080  1.080 0.000  3  1 no 0.000 0 0 
       1 24 ARG QD  182 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 24 ARG QG  181 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.034 0 0 
       1 27 LEU QD    3 no  100.0  82.7 13.445 16.258 2.813 36 10 no 0.196 0 0 
       1 28 ASN QB  161 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 29 ARG QB   64 yes 100.0 100.0  0.579  0.579 0.000  8  3 no 0.000 0 0 
       1 29 ARG QD   82 no  100.0   0.0  0.000  0.002 0.002  6  0 no 0.133 0 0 
       1 29 ARG QG   28 yes 100.0  99.7  3.140  3.148 0.008 13  4 no 0.087 0 0 
       1 30 VAL QG   13 yes 100.0  99.4  9.678  9.733 0.056 23  3 no 0.000 0 0 
       1 33 ASN QB  180 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.029 0 0 
       1 33 ASN QD   30 no  100.0 100.0  1.499  1.499 0.000 13  5 no 0.043 0 0 
       1 36 GLU QB  111 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 37 PRO QB   21 yes 100.0  99.0  0.358  0.361 0.003 19  5 no 0.043 0 0 
       1 37 PRO QD  110 no  100.0 100.0  0.016  0.016 0.000  4  0 no 0.297 0 0 
       1 37 PRO QG   76 yes 100.0  99.9  1.133  1.134 0.001  7  2 no 0.093 0 0 
       1 38 LYS QE  160 no   70.0 100.0  0.002  0.002 0.000  2  0 no 0.000 0 0 
       1 38 LYS QG  109 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.041 0 0 
       1 39 TYR QB   89 no  100.0 100.0  0.025  0.025 0.000  6  4 no 0.315 0 0 
       1 40 ASP QB  159 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 41 ILE QG   36 yes 100.0  99.4  4.594  4.623 0.029 11  3 no 0.196 0 0 
       1 46 PRO QG  132 no  100.0 100.0  0.017  0.017 0.000  3  2 no 0.232 0 0 
       1 47 ASP QB  120 no  100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 49 GLU QB  118 no  100.0 100.0  0.029  0.029 0.000  4  1 no 0.206 0 0 
       1 49 GLU QG   32 yes 100.0  26.1  0.707  2.709 2.002 13  6 no 0.033 0 0 
       1 50 LYS QB   96 yes 100.0 100.0  2.877  2.877 0.000  5  3 no 0.033 0 0 
       1 50 LYS QD   85 yes 100.0  99.7  2.342  2.350 0.008  6  2 no 0.346 0 0 
       1 50 LYS QE  158 yes 100.0  96.4  0.400  0.415 0.015  2  0 no 0.239 0 0 
       1 50 LYS QG  131 no  100.0   0.0  0.000  0.000 0.000  3  2 no 0.000 0 0 
       1 54 GLY QA  157 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 55 ILE QG   58 yes 100.0  99.9  3.032  3.036 0.004  8  1 no 0.088 0 0 
       1 57 LEU QB   78 yes 100.0  96.8  0.738  0.762 0.024  7  3 no 0.315 0 0 
       1 57 LEU QD   19 no  100.0  89.9 21.139 23.503 2.364 20  6 no 0.149 0 0 
       1 58 SER QB  156 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 59 GLU QB   45 yes 100.0  75.5  1.685  2.231 0.546  9  1 no 0.000 0 0 
       1 59 GLU QG  108 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 60 GLU QB   87 yes 100.0 100.0  1.403  1.403 0.000  6  3 no 0.044 0 0 
       1 60 GLU QG  107 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.062 0 0 
       1 61 GLU QG  155 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 62 PHE QB  126 yes 100.0  99.7  1.314  1.318 0.003  3  1 no 0.149 0 0 
       1 63 GLY QA  130 yes 100.0 100.0  0.654  0.654 0.000  3  2 no 0.000 0 0 
       1 64 VAL QG   10 yes 100.0  97.3 44.410 45.661 1.250 26  8 no 0.263 0 0 
       1 65 LEU QB   50 yes 100.0 100.0  0.918  0.918 0.000  9  3 no 0.000 0 0 
       1 66 LEU QD   11 no  100.0  56.0  4.060  7.248 3.188 26  9 no 0.221 0 0 
       1 67 LYS QB   39 yes 100.0 100.0  1.087  1.087 0.000 11  6 no 0.000 0 0 
       1 67 LYS QD  179 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 67 LYS QG  106 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 68 GLU QB   38 yes 100.0  79.6  2.193  2.756 0.563 11  6 no 0.215 0 0 
       1 69 LEU QB   53 yes 100.0  93.0  0.363  0.390 0.027  9  5 no 0.000 0 0 
       1 69 LEU QD    6 no  100.0  88.3  9.858 11.164 1.307 28  9 no 0.290 0 0 
       1 70 GLY QA  178 yes 100.0 100.0  0.206  0.206 0.000  2  2 no 0.000 0 0 
       1 71 ASN QB  154 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 73 LEU QB   63 yes 100.0 100.0  2.451  2.451 0.000  8  3 no 0.026 0 0 
       1 73 LEU QD    9 no  100.0  95.7 21.099 22.037 0.938 27 15 no 0.306 0 0 
       1 74 GLU QB  153 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2  4 LYS QB  152 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2  5 LEU QB   49 no   85.0  42.6  0.018  0.042 0.024  9  3 no 0.284 0 0 
       2  5 LEU QD    1 no  100.0  99.1 11.735 11.838 0.103 40 15 no 0.307 0 0 
       2  6 LYS QB  105 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       2  6 LYS QE  151 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2  6 LYS QG   57 yes 100.0 100.0  0.370  0.370 0.000  8  1 no 0.000 0 0 
       2  7 PHE QD  185 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       2  7 PHE QE  150 no  100.0   0.0  0.000  0.035 0.035  2  0 no 0.298 0 0 
       2  8 GLU QG  149 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2  9 ILE QG   33 yes 100.0 100.0  0.208  0.208 0.000 11  2 no 0.000 0 0 
       2 10 ILE QG   23 yes 100.0  99.6  3.092  3.104 0.012 16  5 no 0.000 0 0 
       2 11 GLU QB   40 yes 100.0  72.4  1.636  2.260 0.625 10  4 no 0.000 0 0 
       2 11 GLU QG  148 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2 12 GLU QB   69 yes 100.0 100.0  0.134  0.134 0.000  7  0 no 0.000 0 0 
       2 12 GLU QG  104 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       2 13 LEU QB   66 yes 100.0 100.0  0.806  0.806 0.000  8  4 no 0.000 0 0 
       2 13 LEU QD   25 no  100.0 100.0 12.819 12.821 0.002 15  7 no 0.092 0 0 
       2 14 ILE QG   42 no  100.0  57.3  0.064  0.112 0.048 10  5 no 0.447 0 0 
       2 15 VAL QG   15 yes 100.0  99.9 42.646 42.697 0.051 21  4 no 0.229 0 0 
       2 16 LEU QB   75 yes 100.0  96.2  1.709  1.777 0.068  7  2 no 0.361 0 0 
       2 16 LEU QD   14 no  100.0  94.5  5.690  6.020 0.330 22  5 no 0.285 0 0 
       2 17 SER QB  147 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.022 0 0 
       2 18 GLU QB   47 yes 100.0  80.9  1.718  2.125 0.407  9  2 no 0.272 0 0 
       2 19 ASN QB  146 yes 100.0 100.0  0.279  0.279 0.000  2  0 no 0.000 0 0 
       2 21 LYS QB   56 no  100.0 100.0  0.011  0.011 0.000  8  1 no 0.000 0 0 
       2 21 LYS QD   90 yes 100.0  96.7  1.239  1.281 0.042  5  0 no 0.277 0 0 
       2 21 LYS QE  103 no  100.0   0.0  0.000  0.026 0.026  4  0 no 0.241 0 0 
       2 21 LYS QG   44 yes 100.0 100.0  0.461  0.461 0.000  9  1 no 0.000 0 0 
       2 22 GLY QA   95 yes 100.0 100.0  0.533  0.533 0.000  5  3 no 0.000 0 0 
       2 23 TRP QB   72 yes 100.0 100.0  0.564  0.564 0.000  7  1 no 0.064 0 0 
       2 24 ARG QB  125 yes 100.0 100.0  1.078  1.078 0.000  3  1 no 0.000 0 0 
       2 24 ARG QD  177 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       2 24 ARG QG  176 no  100.0   0.0  0.000  0.001 0.001  2  2 no 0.086 0 0 
       2 27 LEU QD    4 no  100.0  80.4 11.646 14.494 2.848 32  7 no 0.177 0 0 
       2 28 ASN QB  145 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2 29 ARG QB   62 yes 100.0 100.0  0.625  0.625 0.000  8  3 no 0.000 0 0 
       2 29 ARG QD   81 no  100.0   0.0  0.000  0.001 0.001  6  0 no 0.127 0 0 
       2 29 ARG QG   27 yes 100.0  99.7  3.045  3.055 0.010 13  4 no 0.041 0 0 
       2 30 VAL QG   12 yes 100.0  99.5  9.737  9.788 0.051 23  3 no 0.065 0 0 
       2 33 ASN QB  175 no  100.0   0.0  0.000  0.001 0.001  2  2 no 0.081 0 0 
       2 33 ASN QD   29 no  100.0 100.0  1.564  1.565 0.001 13  5 no 0.058 0 0 
       2 36 GLU QB  102 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       2 37 PRO QB   20 yes 100.0 100.0  0.319  0.319 0.000 19  5 no 0.000 0 0 
       2 37 PRO QD  101 no  100.0 100.0  0.022  0.022 0.000  4  0 no 0.319 0 0 
       2 37 PRO QG   74 yes 100.0  99.9  1.206  1.207 0.001  7  2 no 0.072 0 0 
       2 38 LYS QE  144 no   70.0 100.0  0.009  0.009 0.000  2  0 no 0.000 0 0 
       2 38 LYS QG  100 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.057 0 0 
       2 39 TYR QB   88 no  100.0 100.0  0.043  0.043 0.000  6  4 no 0.434 0 0 
       2 40 ASP QB  143 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2 41 ILE QG   35 yes 100.0  99.4  4.681  4.710 0.029 11  3 no 0.177 0 0 
       2 46 PRO QG  129 no  100.0 100.0  0.016  0.016 0.000  3  2 no 0.239 0 0 
       2 47 ASP QB  119 no  100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       2 49 GLU QB  117 no  100.0 100.0  0.032  0.032 0.000  4  1 no 0.218 0 0 
       2 49 GLU QG   31 yes 100.0  27.0  0.752  2.788 2.037 13  6 no 0.003 0 0 
       2 50 LYS QB   94 yes 100.0 100.0  2.915  2.915 0.000  5  3 no 0.003 0 0 
       2 50 LYS QD   84 yes 100.0  99.8  2.499  2.505 0.006  6  2 no 0.323 0 0 
       2 50 LYS QE  142 yes 100.0  97.1  0.399  0.411 0.012  2  0 no 0.253 0 0 
       2 50 LYS QG  128 no  100.0   0.0  0.000  0.000 0.000  3  2 no 0.000 0 0 
       2 55 ILE QG   71 yes 100.0 100.0  2.260  2.261 0.001  7  1 no 0.059 0 0 
       2 57 LEU QB   77 yes 100.0  94.5  0.731  0.774 0.042  7  3 no 0.434 0 0 
       2 57 LEU QD   18 no  100.0  91.1 21.609 23.721 2.112 20  6 no 0.113 0 0 
       2 58 SER QB  141 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2 59 GLU QB   43 yes 100.0  76.2  1.731  2.272 0.541  9  1 no 0.000 0 0 
       2 59 GLU QG   99 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       2 60 GLU QB   86 yes 100.0 100.0  1.237  1.237 0.000  6  3 no 0.000 0 0 
       2 60 GLU QG   98 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.016 0 0 
       2 61 GLU QG  140 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2 62 PHE QB  124 yes 100.0  99.9  1.161  1.162 0.001  3  1 no 0.113 0 0 
       2 62 PHE QD  174 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       2 63 GLY QA  168 yes 100.0 100.0  0.116  0.116 0.000  2  1 no 0.000 0 0 
       2 64 VAL QG    8 yes 100.0  90.2 27.953 30.984 3.031 27 12 no 0.224 0 0 
       2 65 LEU QB   52 yes 100.0 100.0  1.328  1.328 0.000  9  4 no 0.016 0 0 
       2 66 LEU QB  173 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       2 66 LEU QD   26 no   95.0  92.7  0.016  0.017 0.001 14  5 no 0.220 0 0 
       2 67 LYS QB   37 yes 100.0  99.3  3.455  3.478 0.023 11  6 no 0.222 0 0 
       2 67 LYS QD  172 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       2 67 LYS QE  186 yes 100.0 100.0  0.553  0.553 0.000  1  1 no 0.039 0 0 
       2 67 LYS QG   93 no  100.0   0.0  0.000  0.000 0.000  5  1 no 0.000 0 0 
       2 68 GLU QB  121 no   45.0   0.8  0.000  0.022 0.022  4  3 no 0.222 0 0 
       2 69 LEU QB   55 yes 100.0  99.9  3.161  3.165 0.003  9  6 no 0.100 0 0 
       2 69 LEU QD    5 no  100.0  99.4 11.643 11.711 0.068 30 13 no 0.362 0 0 
       2 70 GLY QA   80 yes 100.0 100.0  0.797  0.797 0.000  7  6 no 0.000 0 0 
       2 71 ASN QB  139 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2 72 LYS QB  171 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       2 72 LYS QE  138 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2 72 LYS QG  137 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       2 73 LEU QB   61 yes 100.0 100.0  3.173  3.174 0.001  8  3 no 0.055 0 0 
       2 73 LEU QD   17 no  100.0  88.7 10.392 11.714 1.322 21  9 no 0.606 0 1 
       3  1 DT  Q2'  92 no  100.0   0.0  0.000  0.000 0.000  5  1 no 0.000 0 0 
       3  2 DT  Q2' 184 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       3  2 DT  Q5' 136 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.034 0 0 
       3  3 DT  Q2' 170 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       3  4 DT  Q2' 116 no  100.0  95.3  0.292  0.307 0.015  4  1 no 0.185 0 0 
       3  5 DT  Q2'  68 no  100.0  83.3  0.196  0.235 0.039  8  5 no 0.287 0 0 
       3  6 DT  Q2' 123 no  100.0  99.9  0.831  0.831 0.001  3  0 no 0.078 0 0 
       3  7 DT  Q2' 135 no   70.0  99.4  0.768  0.773 0.005  2  0 no 0.237 0 0 
       3 11 DT  Q2'  83 no  100.0   0.0  0.000  0.000 0.000  6  1 no 0.097 0 0 
       3 12 DT  Q2' 183 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       3 12 DT  Q5' 134 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       3 13 DT  Q2' 169 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       3 14 DT  Q2' 115 no  100.0  93.6  0.220  0.235 0.015  4  1 no 0.207 0 0 
       3 15 DT  Q2'  67 no  100.0  82.4  0.160  0.194 0.034  8  5 no 0.307 0 0 
       3 16 DT  Q2' 122 no  100.0  99.9  0.862  0.863 0.001  3  0 no 0.093 0 0 
       3 17 DT  Q2' 133 no   40.0  99.5  0.489  0.492 0.003  2  0 no 0.125 0 0 
    stop_

save_



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