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
551258 2lhs 17160 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2lhs


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        243
    _Stereo_assign_list.Swap_count           44
    _Stereo_assign_list.Swap_percentage      18.1
    _Stereo_assign_list.Deassign_count       34
    _Stereo_assign_list.Deassign_percentage  14.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   60.001
    _Stereo_assign_list.Total_e_high_states  166.709
    _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 GLY QA 161 no  100.0 100.0  0.005  0.005 0.000  9  1 no  0.219  0  0 
       1   3 TYR QB 141 no  100.0   0.0  0.000  0.000 0.000 10  0 no  0.000  0  0 
       1   4 VAL QG  29 no  100.0   0.0  0.000  0.000 0.000 20  0 no  0.000  0  0 
       1   5 GLU QB  67 no  100.0  99.9  2.633  2.636 0.003 17  4 no  0.050  0  0 
       1   5 GLU QG  93 no  100.0  98.8  2.790  2.824 0.034 14  4 no  0.405  0  0 
       1   6 SER QB 140 no  100.0  94.4  0.034  0.036 0.002 10  0 no  0.049  0  0 
       1   7 PRO QB  51 no  100.0  58.8  0.062  0.106 0.044 19 13 no  0.314  0  0 
       1   7 PRO QD  71 no  100.0  60.9  0.076  0.125 0.049 17  9 no  0.314  0  0 
       1   7 PRO QG  23 yes 100.0  92.5  0.354  0.383 0.029 22 12 no  0.178  0  0 
       1   9 SER QB 160 no   85.0  84.5  0.001  0.001 0.000  9  0 no  0.097  0  0 
       1  10 ARG QB  68 yes 100.0 100.0  0.273  0.273 0.000 17  6 no  0.000  0  0 
       1  10 ARG QD 241 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1  10 ARG QG 183 yes 100.0 100.0  0.292  0.292 0.000  8  4 no  0.000  0  0 
       1  12 TYR QB 159 no  100.0   0.0  0.000  0.000 0.000  9  0 no  0.000  0  0 
       1  13 GLN QB  55 no  100.0 100.0  0.009  0.009 0.000 18 10 no  0.000  0  0 
       1  13 GLN QE 169 yes 100.0  48.6  0.267  0.551 0.283  9  6 yes 0.547  0 19 
       1  13 GLN QG  18 no  100.0 100.0  0.011  0.011 0.000 24 16 no  0.000  0  0 
       1  14 CYS QB  11 no  100.0  91.5  0.639  0.699 0.059 26 10 no  0.332  0  0 
       1  15 LYS QB  40 no  100.0  22.8  0.638  2.799 2.161 20  8 yes 0.937  0 40 
       1  15 LYS QD 207 no  100.0  32.7  0.512  1.564 1.052  6  3 yes 0.974  0 20 
       1  15 LYS QE 243 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1  15 LYS QG 167 no   45.0  13.8  0.012  0.086 0.074  9  5 no  0.302  0  0 
       1  16 LEU QB  15 no  100.0 100.0  0.002  0.002 0.000 24  8 no  0.149  0  0 
       1  16 LEU QD   6 yes 100.0 100.0  3.227  3.227 0.000 30 12 no  0.000  0  0 
       1  17 GLN QB  96 no  100.0  72.8  0.435  0.598 0.163 14  6 no  0.296  0  0 
       1  17 GLN QE 223 no  100.0 100.0  1.036  1.036 0.000  5  4 no  0.000  0  0 
       1  17 GLN QG 148 no  100.0  87.8  0.693  0.789 0.096 10  6 no  0.296  0  0 
       1  18 LEU QB  39 yes 100.0  88.9  0.151  0.170 0.019 20  8 no  0.109  0  0 
       1  18 LEU QD  38 no  100.0 100.0  0.256  0.256 0.000 20  8 no  0.000  0  0 
       1  19 ASN QB  30 yes 100.0  91.3  0.295  0.323 0.028 20  4 no  0.194  0  0 
       1  19 ASN QD 164 no  100.0 100.0  1.958  1.958 0.000  9  4 no  0.010  0  0 
       1  21 GLN QB  80 no   90.0   2.0  0.017  0.864 0.847 16  8 yes 0.625  0 40 
       1  21 GLN QE 198 no   95.0 100.0  0.191  0.191 0.000  7  6 no  0.000  0  0 
       1  21 GLN QG 168 yes  90.0  45.9  0.646  1.406 0.760  9  6 no  0.665  0  2 
       1  22 CYS QB  19 no  100.0  74.9  1.469  1.961 0.492 23 15 no  0.290  0  0 
       1  23 GLY QA 204 no  100.0 100.0  0.023  0.023 0.000  6  0 no  0.000  0  0 
       1  24 SER QB 215 no   95.0  97.6  0.009  0.010 0.000  5  0 no  0.068  0  0 
       1  25 VAL QG   1 no  100.0  92.8  0.187  0.202 0.015 34  8 no  0.254  0  0 
       1  26 GLN QB   2 no  100.0  40.0  1.786  4.466 2.680 34 24 yes 1.393 21 28 
       1  26 GLN QE 222 no   90.0  94.3  0.819  0.869 0.050  5  4 no  0.250  0  0 
       1  26 GLN QG  48 yes 100.0  72.0  0.512  0.711 0.199 19 10 no  0.439  0  0 
       1  27 TYR QB 158 no  100.0  11.9  0.000  0.000 0.000  9  0 no  0.014  0  0 
       1  28 GLU QB 100 no  100.0   0.0  0.000  0.000 0.000 14  8 no  0.000  0  0 
       1  28 GLU QG 150 no  100.0   0.0  0.000  0.000 0.000 10  8 no  0.000  0  0 
       1  29 PRO QB  82 no  100.0   0.0  0.000  0.000 0.000 16 11 no  0.000  0  0 
       1  29 PRO QD 122 no  100.0 100.0  0.112  0.112 0.000 12 10 no  0.000  0  0 
       1  29 PRO QG 186 no  100.0   0.0  0.000  0.000 0.000  8  5 no  0.000  0  0 
       1  30 GLN QB  75 no  100.0 100.0  0.033  0.033 0.000 17 12 no  0.000  0  0 
       1  30 GLN QE 190 no  100.0   0.0  0.000  0.000 0.000  8  8 no  0.000  0  0 
       1  30 GLN QG  60 no  100.0 100.0  0.030  0.030 0.000 18 12 no  0.000  0  0 
       1  31 SER QB 226 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  32 VAL QG 104 no  100.0   0.0  0.000  0.000 0.000 13  0 no  0.000  0  0 
       1  33 GLU QB 176 no  100.0   0.0  0.000  0.001 0.001  8  0 no  0.084  0  0 
       1  34 GLY QA 203 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1  35 LEU QB  92 no  100.0 100.0  0.015  0.015 0.000 14  4 no  0.144  0  0 
       1  35 LEU QD 182 no  100.0   0.0  0.000  0.000 0.000  8  4 no  0.000  0  0 
       1  36 LYS QB  24 no  100.0  27.2  0.045  0.167 0.121 22 14 no  0.412  0  0 
       1  36 LYS QD 218 no  100.0 100.0  0.007  0.007 0.000  5  3 no  0.209  0  0 
       1  36 LYS QE 189 no  100.0   0.0  0.000  0.025 0.025  8  6 no  0.711  0  1 
       1  36 LYS QG  50 no  100.0  21.4  0.036  0.167 0.131 19 11 no  0.412  0  0 
       1  37 GLY QA 157 no  100.0   0.0  0.000  0.000 0.000  9  0 no  0.000  0  0 
       1  38 PHE QB 202 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1  39 PRO QB  89 no  100.0  99.7  0.083  0.083 0.000 15  9 no  0.034  0  0 
       1  39 PRO QD  88 no  100.0  33.0  0.455  1.375 0.921 15  9 yes 0.975  0 20 
       1  39 PRO QG 135 no  100.0  99.6  0.069  0.069 0.000 11  8 no  0.020  0  0 
       1  40 GLN QB  44 no  100.0  26.7  0.272  1.016 0.744 20 12 no  0.325  0  0 
       1  40 GLN QE 149 no  100.0   0.0  0.000  0.286 0.286 10  8 yes 0.572  0 18 
       1  40 GLN QG  43 yes 100.0  23.6  0.190  0.807 0.617 20 12 yes 0.533  0 20 
       1  42 GLY QA 212 no  100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1  43 PRO QB   8 yes 100.0  33.7  4.293 12.749 8.456 29 19 yes 2.342 20 60 
       1  43 PRO QD 121 no  100.0   0.0  0.000  0.000 0.000 12 10 no  0.000  0  0 
       1  43 PRO QG  59 no  100.0  28.9  0.011  0.037 0.026 18 12 no  0.000  0  0 
       1  45 ASP QB  63 no   55.0   5.4  0.014  0.263 0.249 17  0 no  0.655  0  7 
       1  46 GLY QA  74 yes 100.0  86.7  1.962  2.264 0.302 17 11 yes 0.859  0 10 
       1  47 HIS QB  62 no  100.0   0.0  0.000  0.000 0.000 17  0 no  0.062  0  0 
       1  48 ILE QG 114 no  100.0 100.0  0.015  0.015 0.000 12  1 no  0.125  0  0 
       1  50 SER QB  76 no   95.0  33.2  0.056  0.168 0.112 16  3 no  0.371  0  0 
       1  52 ASP QB  69 yes 100.0  36.7  4.021 10.968 6.947 17  8 yes 0.698  0 20 
       1  53 LYS QB 211 no  100.0  79.4  1.591  2.004 0.413  6  4 no  0.478  0  0 
       1  53 LYS QD 217 yes 100.0  90.0  2.236  2.484 0.247  5  2 no  0.478  0  0 
       1  53 LYS QE 240 no  100.0  98.3  1.191  1.212 0.021  2  2 no  0.000  0  0 
       1  53 LYS QG 181 no  100.0  50.3  0.825  1.639 0.814  8  4 yes 0.608  0 20 
       1  54 SER QB 201 yes 100.0  32.0  0.115  0.359 0.244  6  0 no  0.526  0  4 
       1  56 PHE QB  64 no   95.0  22.4  0.402  1.798 1.396 17  3 yes 1.026  1 41 
       1  57 PHE QB 139 no  100.0   0.0  0.000  0.000 0.000 10  0 no  0.000  0  0 
       1  58 GLU QB  79 yes 100.0  87.6  0.207  0.236 0.029 16  8 no  0.136  0  0 
       1  58 GLU QG  78 no  100.0   0.0  0.000  0.000 0.000 16  8 no  0.024  0  0 
       1  59 LEU QB  66 no  100.0  92.4  0.410  0.443 0.034 17  4 no  0.192  0  0 
       1  59 LEU QD 108 no   95.0  91.1  0.046  0.050 0.004 13  5 no  0.239  0  0 
       1  60 ASP QB 175 no  100.0 100.0  0.194  0.194 0.000  8  0 no  0.000  0  0 
       1  61 GLN QB  54 no  100.0  96.4  0.828  0.859 0.031 18 10 no  0.151  0  0 
       1  61 GLN QE 185 no  100.0 100.0  0.410  0.410 0.000  8  5 no  0.000  0  0 
       1  61 GLN QG  49 no  100.0  85.4  0.228  0.267 0.039 19 11 no  0.235  0  0 
       1  62 GLN QB  52 no   75.0   6.8  0.002  0.034 0.032 18  8 no  0.202  0  0 
       1  62 GLN QE 221 no  100.0 100.0  0.008  0.008 0.000  5  4 no  0.000  0  0 
       1  62 GLN QG  77 no  100.0  95.7  0.028  0.029 0.001 16  8 no  0.183  0  0 
       1  64 PRO QB  22 no  100.0  11.6  0.098  0.842 0.744 22 12 no  0.221  0  0 
       1  64 PRO QD   5 no   95.0   3.7  0.040  1.096 1.056 30 12 yes 0.659  0 40 
       1  64 PRO QG  99 no   90.0   2.0  0.015  0.758 0.742 14  8 yes 0.651  0 11 
       1  66 ARG QB  16 no  100.0 100.0  0.005  0.005 0.000 24 12 no  0.000  0  0 
       1  66 ARG QD  98 no   20.0   0.5  0.002  0.429 0.427 14  8 yes 0.778  0 20 
       1  66 ARG QG  10 no   75.0 100.0  0.000  0.000 0.000 27 12 no  0.000  0  0 
       1  67 TRP QB 138 no  100.0   0.0  0.000  0.000 0.000 10  0 no  0.000  0  0 
       1  68 ASN QB 116 no   55.0   0.0  0.000  0.128 0.128 12  4 no  0.256  0  0 
       1  68 ASN QD 163 no  100.0   0.0  0.000  0.163 0.163  9  4 no  0.329  0  0 
       1  69 LYS QB  53 no   70.0   5.6  0.021  0.383 0.362 18 10 no  0.325  0  0 
       1  69 LYS QD 206 yes 100.0  57.2  0.511  0.892 0.381  6  3 no  0.285  0  0 
       1  69 LYS QE 188 no  100.0 100.0  0.014  0.014 0.000  8  6 no  0.139  0  0 
       1  69 LYS QG 132 yes 100.0  16.9  0.110  0.649 0.539 11  7 yes 0.646  0 40 
       1  70 LEU QB  37 no  100.0  76.0  1.042  1.370 0.328 20  8 no  0.425  0  0 
       1  70 LEU QD  14 no   95.0  92.0  0.070  0.076 0.006 25  8 no  0.342  0  0 
       1  71 ASN QB 118 no   95.0 100.0  0.003  0.003 0.000 12  5 no  0.000  0  0 
       1  71 ASN QD 128 no  100.0   0.0  0.000  0.000 0.000 11  5 no  0.000  0  0 
       1  72 LEU QB  36 no  100.0  19.3  0.101  0.522 0.421 20  8 yes 0.639  0 20 
       1  72 LEU QD  35 yes 100.0 100.0  0.271  0.271 0.000 20  8 no  0.000  0  0 
       1  73 LYS QB  86 no   65.0  29.3  0.256  0.874 0.617 15  7 yes 0.851  0 26 
       1  73 LYS QD 235 no  100.0 100.0  0.177  0.177 0.000  3  2 no  0.000  0  0 
       1  73 LYS QE 239 no   60.0   7.4  0.029  0.388 0.359  2  2 no  0.000  0  0 
       1  73 LYS QG 166 no  100.0  74.4  1.992  2.675 0.684  9  5 yes 0.658  0 20 
       1  75 GLY QA 232 yes 100.0 100.0  0.260  0.260 0.000  3  0 no  0.000  0  0 
       1  76 PRO QB  28 yes 100.0  30.7  0.699  2.279 1.580 21 15 yes 0.712  0 60 
       1  76 PRO QD  61 no  100.0  36.2  0.524  1.449 0.925 18 13 no  0.397  0  0 
       1  76 PRO QG  45 yes 100.0  26.0  0.326  1.254 0.928 20 14 yes 0.803  0 20 
       1  77 ASN QB  90 no  100.0  68.2  0.058  0.085 0.027 14  3 no  0.309  0  0 
       1  77 ASN QD 125 no  100.0   0.0  0.000  0.000 0.000 11  3 no  0.000  0  0 
       1  78 SER QB 177 yes 100.0  42.2  0.279  0.661 0.382  8  2 yes 0.648  0 20 
       1  79 PHE QB 156 no  100.0 100.0  0.075  0.075 0.000  9  0 no  0.286  0  0 
       1  81 TRP QB 107 no  100.0  98.0  0.070  0.072 0.001 13  2 no  0.759  0  1 
       1  82 LYS QB  95 yes 100.0  92.3  0.229  0.248 0.019 14  6 no  0.145  0  0 
       1  82 LYS QD 205 no  100.0 100.0  0.031  0.031 0.000  6  3 no  0.379  0  0 
       1  82 LYS QE 229 no  100.0   0.0  0.000  0.000 0.000  4  2 no  0.000  0  0 
       1  82 LYS QG 131 no  100.0  94.0  0.462  0.491 0.029 11  7 no  0.332  0  0 
       1  83 LEU QB  34 no   30.0 100.0  0.002  0.002 0.000 20  8 no  0.000  0  0 
       1  83 LEU QD  21 no  100.0 100.0  0.002  0.002 0.000 22  9 no  0.219  0  0 
       1  86 ARG QB  97 no   90.0 100.0  0.002  0.002 0.000 14  8 no  0.000  0  0 
       1  86 ARG QD 146 no   85.0  95.2  0.789  0.829 0.040 10  5 no  0.630  0  2 
       1  86 ARG QG 197 no   70.0 100.0  0.023  0.023 0.000  7  5 no  0.000  0  0 
       1  87 HIS QB 113 yes 100.0  98.7  0.110  0.111 0.001 12  0 no  0.133  0  0 
       1  88 SER QB 225 no  100.0 100.0  0.171  0.171 0.000  4  0 no  0.000  0  0 
       1  91 SER QB 103 yes 100.0  99.4  0.372  0.375 0.002 13  0 no  0.139  0  0 
       1  92 TRP QB 155 no  100.0   0.0  0.000  0.000 0.000  9  0 no  0.000  0  0 
       1  93 ARG QB 117 yes 100.0  77.5  0.155  0.200 0.045 12  5 no  0.365  0  0 
       1  93 ARG QD 238 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1  93 ARG QG 165 no  100.0  85.0  0.178  0.210 0.031  9  5 no  0.188  0  0 
       1  94 TYR QB 112 no  100.0   0.0  0.000  0.000 0.000 12  0 no  0.000  0  0 
       1  95 PHE QB 154 no    5.0 100.0  0.001  0.001 0.000  9  0 no  0.000  0  0 
       1  96 ILE QG 174 yes 100.0 100.0  0.207  0.207 0.000  8  0 no  0.000  0  0 
       1  98 LYS QB 145 no  100.0  90.0  0.358  0.398 0.040 10  5 no  0.190  0  0 
       1  98 LYS QD 228 yes 100.0  96.7  0.379  0.392 0.013  4  2 no  0.124  0  0 
       1  98 LYS QE 237 no  100.0  96.9  0.491  0.507 0.015  2  2 no  0.216  0  0 
       1  98 LYS QG 184 no   95.0   9.9  0.045  0.458 0.413  8  5 no  0.216  0  0 
       1  99 PRO QB  58 no  100.0  28.6  0.060  0.210 0.150 18 12 no  0.337  0  0 
       1  99 PRO QD 130 no  100.0 100.0  0.000  0.000 0.000 11  7 no  0.009  0  0 
       1  99 PRO QG  73 no  100.0   2.1  0.011  0.529 0.518 17 11 yes 0.646  0 20 
       1 100 ASN QB 143 yes 100.0  24.7  0.102  0.412 0.310 10  2 yes 0.561  0 20 
       1 100 ASN QD 234 no  100.0   0.0  0.000  0.000 0.000  3  2 no  0.000  0  0 
       1 101 TRP QB  85 no   65.0  30.3  0.016  0.052 0.037 15  2 no  0.259  0  0 
       1 102 ASP QB 153 no   95.0   8.3  0.035  0.420 0.385  9  0 no  0.454  0  0 
       1 104 SER QB 102 no  100.0  72.9  0.799  1.096 0.297 13  0 no  0.416  0  0 
       1 105 GLN QB 127 no  100.0  38.3  0.051  0.133 0.082 11  5 no  0.337  0  0 
       1 105 GLN QE 178 yes 100.0  69.5  0.218  0.313 0.096  8  3 no  0.333  0  0 
       1 105 GLN QG 210 yes 100.0 100.0  0.847  0.847 0.000  6  4 no  0.000  0  0 
       1 106 PRO QB  25 no  100.0  19.2  0.105  0.548 0.443 22 16 yes 0.607  0 20 
       1 106 PRO QD 147 no  100.0  55.4  0.042  0.075 0.034 10  6 no  0.162  0  0 
       1 106 PRO QG 120 no  100.0  32.6  0.473  1.449 0.976 12  9 no  0.480  0  0 
       1 107 LEU QB  33 no  100.0  88.8  0.374  0.421 0.047 20  8 no  0.249  0  0 
       1 107 LEU QD  12 no  100.0 100.0  0.039  0.039 0.000 26 16 no  0.212  0  0 
       1 109 ARG QB  81 no   50.0   3.3  0.006  0.178 0.172 16  9 no  0.445  0  0 
       1 109 ARG QD 230 no  100.0   0.0  0.000  0.000 0.000  4  4 no  0.000  0  0 
       1 109 ARG QG  72 no  100.0   0.0  0.000  0.000 0.000 17 11 no  0.000  0  0 
       1 111 SER QB 124 no   30.0  64.0  0.085  0.134 0.048 11  2 no  0.907  0  4 
       1 112 PHE QB 137 no   45.0  31.2  0.004  0.012 0.008 10  0 no  0.099  0  0 
       1 113 ASP QB 195 no  100.0 100.0  0.046  0.046 0.000  7  0 no  0.219  0  0 
       1 114 LEU QB  32 no  100.0 100.0  0.078  0.078 0.000 20  8 no  0.000  0  0 
       1 114 LEU QD  31 no   95.0  83.3  0.029  0.034 0.006 20  8 no  0.315  0  0 
       1 116 PRO QB 119 no  100.0  66.0  0.726  1.101 0.374 12  6 no  0.249  0  0 
       1 116 PRO QD 180 no  100.0  41.0  0.267  0.652 0.384  8  4 no  0.500  0  2 
       1 116 PRO QG 187 yes 100.0  52.0  0.199  0.383 0.184  8  6 no  0.363  0  0 
       1 117 PHE QB 200 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1 118 CYS QB 136 yes 100.0  96.2  0.192  0.200 0.008 10  0 no  0.122  0  0 
       1 119 GLN QB  42 no  100.0  96.8  0.401  0.415 0.013 20 12 no  0.191  0  0 
       1 119 GLN QE 134 no  100.0  49.7  0.213  0.428 0.215 11  8 yes 1.019  1  1 
       1 119 GLN QG  41 no  100.0  99.9  0.234  0.234 0.000 20 12 no  0.018  0  0 
       1 120 PHE QB 101 no  100.0  94.8  0.246  0.260 0.013 13  0 no  0.260  0  0 
       1 121 ASN QB  91 yes 100.0  92.9  1.135  1.222 0.087 14  4 no  0.276  0  0 
       1 121 ASN QD 209 no  100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1 122 ASP QB  46 no  100.0  97.2  1.258  1.295 0.036 19  0 no  0.264  0  0 
       1 123 GLY QA 194 no  100.0  99.9  0.933  0.934 0.001  7  0 no  0.150  0  0 
       1 124 GLY QA 224 no  100.0 100.0  0.010  0.010 0.000  4  0 no  0.000  0  0 
       1 126 ILE QG 173 no  100.0 100.0  0.275  0.275 0.000  8  0 no  0.004  0  0 
       1 127 PRO QB 144 no  100.0  36.4  0.077  0.213 0.135 10  4 no  0.075  0  0 
       1 127 PRO QD 242 no  100.0 100.0  0.000  0.000 0.000  1  0 no  0.001  0  0 
       1 127 PRO QG 220 yes 100.0  96.5  0.131  0.135 0.005  5  4 no  0.075  0  0 
       1 130 GLN QB 179 no  100.0  86.1  2.767  3.215 0.448  8  4 no  0.085  0  0 
       1 130 GLN QE 216 no  100.0 100.0  1.143  1.143 0.000  5  2 no  0.000  0  0 
       1 130 GLN QG  94 yes 100.0  43.8  0.345  0.787 0.442 14  6 yes 0.628  0 20 
       1 131 VAL QG  47 no  100.0  99.0  0.061  0.062 0.001 19  2 no  0.110  0  0 
       1 133 HIS QB 123 yes 100.0  99.7  0.914  0.917 0.002 11  0 no  0.089  0  0 
       1 134 GLN QB  70 no  100.0  34.1  0.592  1.737 1.145 17  9 yes 0.628  0 40 
       1 134 GLN QE 213 no  100.0   0.0  0.000  0.000 0.000  6  6 no  0.000  0  0 
       1 134 GLN QG 129 no  100.0  26.1  0.287  1.101 0.814 11  7 no  0.221  0  0 
       1 135 CYS QB 111 no  100.0  57.0  0.308  0.541 0.233 12  0 no  0.515  0  3 
       1 136 ASN QB 106 yes 100.0  98.4  0.859  0.874 0.014 13  2 no  0.149  0  0 
       1 136 ASN QD 227 no  100.0   0.0  0.000  0.000 0.000  4  2 no  0.000  0  0 
       1 137 ILE QG  84 no  100.0   0.0  0.000  0.000 0.000 15  0 no  0.000  0  0 
       1 138 PRO QB  87 yes 100.0  25.7  0.169  0.660 0.491 15  9 yes 0.575  0 20 
       1 138 PRO QD   9 no  100.0  62.0  0.238  0.384 0.146 27  9 no  0.408  0  0 
       1 138 PRO QG 133 no  100.0  11.3  0.073  0.644 0.571 11  8 no  0.502  0  1 
       1 140 ASP QB 172 no  100.0 100.0  0.097  0.097 0.000  8  0 no  0.004  0  0 
       1 141 ARG QB  17 no  100.0  11.0  0.054  0.496 0.442 24 16 no  0.159  0  0 
       1 141 ARG QD  27 no  100.0  58.0  0.134  0.231 0.097 21 13 no  0.276  0  0 
       1 141 ARG QG  26 yes 100.0  79.2  0.911  1.150 0.239 21 13 no  0.489  0  0 
       1 142 SER QB 162 no   85.0  52.9  1.328  2.510 1.182  9  4 no  0.451  0  0 
       1 143 GLY QA 199 yes 100.0  98.9  1.791  1.810 0.019  6  0 no  0.154  0  0 
       1 144 SER QB 152 no  100.0  98.4  0.019  0.019 0.000  9  0 no  0.020  0  0 
       1 145 HIS QB 126 no  100.0  20.9  0.048  0.229 0.181 11  4 no  0.470  0  0 
       1 146 VAL QG   7 no   95.0  89.9  0.155  0.172 0.017 29  8 no  0.584  0  1 
       1 147 ILE QG 110 no  100.0  97.7  1.270  1.300 0.030 12  0 no  0.176  0  0 
       1 148 LEU QB  20 no  100.0  43.5  0.304  0.699 0.395 22  8 yes 0.620  0 20 
       1 148 LEU QD   3 no  100.0   0.0  0.000  0.000 0.000 33  8 no  0.000  0  0 
       1 150 VAL QG  83 no  100.0   0.0  0.000  0.000 0.000 15  0 no  0.000  0  0 
       1 151 TRP QB 193 no  100.0   0.0  0.000  0.000 0.000  7  0 no  0.000  0  0 
       1 152 ASP QB 192 no  100.0   0.0  0.000  0.000 0.000  7  0 no  0.000  0  0 
       1 153 ILE QG 151 no  100.0   0.0  0.000  0.000 0.000  9  0 no  0.000  0  0 
       1 155 ASP QB 171 no  100.0 100.0  0.000  0.000 0.000  8  0 no  0.005  0  0 
       1 158 ASN QB 142 no  100.0   0.0  0.000  0.000 0.000 10  2 no  0.000  0  0 
       1 158 ASN QD 233 no  100.0   0.0  0.000  0.000 0.000  3  2 no  0.000  0  0 
       1 160 PHE QB 231 no  100.0 100.0  0.033  0.033 0.000  3  0 no  0.186  0  0 
       1 161 TYR QB 214 no  100.0   0.0  0.000  0.000 0.000  5  0 no  0.000  0  0 
       1 162 GLN QB 115 no  100.0   0.0  0.000  0.000 0.000 12  4 no  0.000  0  0 
       1 162 GLN QE 196 no  100.0  50.0  0.103  0.206 0.103  7  4 no  0.446  0  0 
       1 164 ILE QG 191 no  100.0  99.0  0.667  0.674 0.007  7  0 no  0.092  0  0 
       1 165 ASP QB 109 no  100.0  59.5  1.640  2.755 1.115 12  0 yes 1.294 11 20 
       1 166 VAL QG  65 no  100.0  99.2 21.249 21.430 0.181 17  4 no  0.470  0  0 
       1 167 ASN QB 105 yes 100.0  19.7  0.492  2.497 2.005 13  2 yes 1.281 20 40 
       1 167 ASN QD 236 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1 168 LEU QB   4 yes 100.0  65.4  2.930  4.480 1.550 30 12 yes 1.367  4 42 
       1 168 LEU QD  13 no  100.0  93.1  0.308  0.330 0.023 25  8 no  0.283  0  0 
       1 169 SER QB 170 no  100.0  43.5  0.156  0.358 0.202  8  0 no  0.500  0  1 
       1 170 LYS QB  57 no  100.0   0.0  0.000  0.000 0.000 18 12 no  0.000  0  0 
       1 170 LYS QD 208 no  100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1 170 LYS QE 219 no  100.0 100.0  1.407  1.407 0.000  5  4 no  0.018  0  0 
       1 170 LYS QG  56 no  100.0  98.0  0.325  0.332 0.007 18 12 no  0.095  0  0 
    stop_

save_



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