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
590346 2mok 19945 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2mok


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        237
    _Stereo_assign_list.Swap_count           75
    _Stereo_assign_list.Swap_percentage      31.6
    _Stereo_assign_list.Deassign_count       229
    _Stereo_assign_list.Deassign_percentage  96.6
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   34919.863
    _Stereo_assign_list.Total_e_high_states  39242.285
    _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   3 ILE QG  22 no  100.0  5.7  11.769  207.335  195.566  44  6 yes  7.112  333  341 
       1   5 GLY QA 112 no  100.0 35.8  50.063  140.013   89.950  22  3 yes  6.294   80   80 
       1   6 ILE QG  88 no  100.0  4.7   8.843  188.237  179.394  26  3 yes  7.221  200  204 
       1   7 PHE QB  52 yes 100.0  6.8   9.271  136.949  127.677  31  6 yes  6.252  160  165 
       1   8 PHE QB  57 no   45.0  0.3   0.529  159.400  158.871  30  2 yes  9.499   66   82 
       1   9 GLY QA 164 yes  90.0 12.6   3.088   24.593   21.505  16  0 yes  4.956   28   60 
       1  10 SER QB 163 yes  95.0 15.4  17.654  114.641   96.987  16  0 yes  7.707   73   78 
       1  11 ASP QB 227 no  100.0  0.0   0.000    0.000    0.000   8  0 no   0.000    0    0 
       1  13 GLY QA 208 no   70.0  1.9   1.198   62.872   61.674  12  2 yes  5.367   80   80 
       1  14 ASN QB 155 no  100.0 13.1  10.828   82.762   71.933  18  8 yes  6.220   40   40 
       1  14 ASN QD 201 yes 100.0 77.0   3.143    4.083    0.940  13  9 yes  1.003    1   15 
       1  16 GLU QB 220 no   70.0  0.5   0.233   42.574   42.341  10  1 yes  5.947   40   40 
       1  16 GLU QG 132 no   75.0  5.3   3.124   58.489   55.365  20  8 yes  8.505   89  101 
       1  17 ASN QB 145 no   90.0  8.3   6.215   74.764   68.549  19  7 yes  7.432   42   50 
       1  17 ASN QD  71 no   90.0  7.6  15.008  197.352  182.344  29  9 yes  9.548   80   89 
       1  18 ILE QG 100 yes 100.0 10.4  23.318  224.300  200.983  24  3 yes  7.509  184  220 
       1  20 LYS QB 216 yes 100.0 33.9  21.033   62.118   41.085  11  4 yes  8.106   20   40 
       1  20 LYS QD 200 no   60.0 13.9  25.037  180.171  155.134  13  7 yes  8.175  131  138 
       1  20 LYS QE 147 no   70.0  0.8   0.847  111.832  110.986  19 15 yes  6.523  110  115 
       1  20 LYS QG  97 yes 100.0  9.6  21.553  224.734  203.181  26 14 yes  7.337  141  161 
       1  21 MET QB  82 no  100.0  3.8   6.298  163.682  157.385  27  7 yes  7.054  120  127 
       1  21 MET QG  30 no  100.0 13.8  12.642   91.467   78.825  40 14 yes  5.042   76   97 
       1  22 ILE QG  69 no   50.0  0.2   0.386  170.452  170.066  29  8 yes  6.896  100  106 
       1  23 GLN QB 128 yes  90.0  8.2   8.913  108.163   99.249  20  2 yes  6.622   99  100 
       1  23 GLN QE  36 no  100.0  2.0   6.913  343.121  336.209  36 19 yes 10.027  181  189 
       1  23 GLN QG  95 yes 100.0 21.3  50.361  235.890  185.529  26 11 yes  8.100  106  113 
       1  24 LYS QB 189 no   65.0 17.9  18.209  101.582   83.373  14  4 yes  6.143  109  111 
       1  24 LYS QD 221 no   65.0 17.4  34.245  197.203  162.959  10  6 yes 11.267   81   95 
       1  24 LYS QE 210 no   35.0  2.4   2.650  108.663  106.013  12  9 yes  9.191   93   98 
       1  24 LYS QG 117 no   70.0 12.1  20.412  168.591  148.179  22  7 yes  9.171  162  187 
       1  25 GLN QB  65 yes 100.0 17.9  25.205  141.006  115.801  30 14 yes  7.800   80   82 
       1  25 GLN QE  13 no   85.0  9.2  46.185  502.707  456.521  60 36 yes  9.068  412  478 
       1  25 GLN QG 124 yes  90.0 32.2  23.781   73.888   50.107  21 10 yes  6.804   41   64 
       1  26 LEU QB  34 yes  75.0  1.5   5.602  384.990  379.388  36 15 yes 10.549  315  331 
       1  26 LEU QD  29 no   55.0  0.0   0.122  284.811  284.689  41 14 yes  7.761  318  366 
       1  27 GLY QA  62 no  100.0  7.3  26.885  368.892  342.008  30 10 yes  8.017  167  176 
       1  28 LYS QB 191 no   85.0 20.3   6.377   31.406   25.029  14  7 yes  4.843   38   74 
       1  28 LYS QD 199 no   60.0  1.6   1.187   74.307   73.120  13  6 yes  6.624   98   99 
       1  28 LYS QE 228 no   45.0  2.8   3.928  139.785  135.857   8  5 yes 11.584   80   83 
       1  28 LYS QG  64 no   70.0  1.1   3.175  281.291  278.116  30 13 yes 13.270  144  155 
       1  29 ASP QB 152 yes 100.0  2.3   1.602   70.124   68.522  18  4 yes  6.304   40   40 
       1  30 VAL QG  28 no  100.0 18.9  79.407  421.207  341.800  42 19 yes  7.606  417  501 
       1  32 ASP QB 224 yes  85.0 66.8   0.107    0.159    0.053   9  1 no   0.232    0    0 
       1  33 VAL QG  14 no  100.0 17.7  39.800  224.971  185.172  57 16 yes  7.990  140  153 
       1  34 HIS QB 121 no  100.0 14.7   9.548   64.896   55.348  21  2 yes  4.819   73   77 
       1  35 ASP QB 150 no  100.0 32.0  15.811   49.346   33.535  18  3 yes  4.549   54   69 
       1  36 ILE QG  59 yes 100.0 30.8  26.865   87.125   60.260  30  7 yes  4.412   80  101 
       1  38 LYS QB 144 no   40.0  4.7   3.487   73.888   70.401  19  7 yes  6.570   75   77 
       1  38 LYS QD 171 no   65.0  6.2   7.123  113.968  106.845  16  7 yes  6.851  182  201 
       1  38 LYS QE 180 yes  80.0  2.5   3.572  143.867  140.295  15 10 yes  9.260  138  165 
       1  38 LYS QG 172 no   60.0  1.6   0.246   15.365   15.119  16  9 yes  2.377   41   57 
       1  39 SER QB  49 no   90.0 29.9  94.524  316.258  221.734  32 10 yes  8.844  221  229 
       1  40 SER QB 102 no   90.0  2.5   3.231  130.070  126.839  24  5 yes  8.467   61   66 
       1  41 LYS QB 209 no   95.0 82.5   1.081    1.309    0.228  12  5 no   0.384    0    0 
       1  41 LYS QD 190 no   95.0 19.3   6.343   32.889   26.545  14  6 yes  4.798   47   62 
       1  41 LYS QE  56 no   55.0  6.0   8.711  145.946  137.235  31 17 yes  9.640  121  146 
       1  41 LYS QG  55 no   90.0 16.9  27.939  165.215  137.277  31 13 yes  8.592  142  147 
       1  42 GLU QB 167 no  100.0 12.3  14.094  114.616  100.522  16  4 yes  6.056  116  119 
       1  42 GLU QG 178 yes  90.0 14.7  19.093  130.018  110.926  15  5 yes  7.954   60   65 
       1  43 ASP QB  94 no  100.0 19.6  15.081   76.970   61.889  26  9 yes  6.766   40   54 
       1  44 LEU QB 129 no  100.0 21.0  22.308  106.381   84.074  20  4 yes  5.446  100  100 
       1  44 LEU QD   2 no   70.0  3.0  12.574  412.739  400.165  88 32 yes  8.957  363  454 
       1  45 GLU QB 204 no   95.0 35.7  11.406   31.904   20.499  12  0 yes  5.204   22   26 
       1  45 GLU QG  99 yes  80.0 11.6  14.865  128.659  113.793  24  3 yes  9.590   80   93 
       1  47 TYR QB  39 yes 100.0 23.4  29.718  126.793   97.076  34  8 yes  5.607  127  150 
       1  48 ASP QB 184 yes 100.0 84.7   1.152    1.359    0.208  14  0 no   0.467    0    0 
       1  49 ILE QG  54 no   25.0  1.3   4.282  331.159  326.877  31  8 yes  8.417  257  261 
       1  50 LEU QB  24 no  100.0  8.0  18.131  227.478  209.347  43 17 yes  7.271  140  140 
       1  50 LEU QD  12 no   60.0  7.6  27.616  363.449  335.833  62 29 yes  8.136  343  400 
       1  51 LEU QB  21 no   60.0  0.1   0.331  470.210  469.880  48 12 yes  8.429  320  320 
       1  51 LEU QD  11 yes  95.0 16.9  62.560  369.865  307.305  63 11 yes  8.055  266  323 
       1  52 LEU QB  91 no  100.0 26.8  22.231   83.028   60.797  26  7 yes  4.904  134  144 
       1  52 LEU QD  17 no  100.0 20.0  66.301  331.309  265.009  55 20 yes  8.327  307  342 
       1  53 GLY QA  86 no  100.0 22.7  42.066  185.148  143.082  26  0 yes  7.801  100  100 
       1  54 ILE QG 233 no  100.0 26.7  42.411  158.710  116.300   5  0 yes  7.107   80   81 
       1  55 PRO QB 139 no  100.0 18.4   8.579   46.725   38.147  19  3 yes  4.507   90   94 
       1  55 PRO QD 223 no  100.0 38.0  52.114  137.174   85.060   9  1 yes  8.560   41   41 
       1  55 PRO QG 237 yes 100.0 37.8   3.476    9.205    5.730   2  2 yes  2.268   20   20 
       1  57 TRP QB 219 no  100.0 24.3  12.028   49.444   37.416  10  0 yes  5.401   80   80 
       1  58 TYR QB 195 yes  85.0 25.3   3.918   15.482   11.564  13  2 yes  2.663   40   42 
       1  59 TYR QB 194 no   70.0  5.4   3.771   70.412   66.641  13  1 yes  8.285   76   77 
       1  60 GLY QA 151 yes 100.0 43.6  13.224   30.311   17.087  18  4 yes  4.688   20   22 
       1  61 GLU QB 232 no   65.0 27.3   3.320   12.183    8.863   5  0 yes  3.914   28   39 
       1  61 GLU QG 107 no   50.0  6.1  21.289  347.964  326.675  23  3 yes  9.748  225  235 
       1  64 CYS QB 212 no  100.0 31.4   1.465    4.664    3.199  11  0 yes  2.812   19   20 
       1  65 ASP QB 148 no   80.0 29.0   8.558   29.544   20.986  18  0 yes  3.620   65   72 
       1  66 TRP QB  74 no   55.0  1.2   2.224  184.626  182.402  28  0 yes  9.436  120  123 
       1  67 ASP QB  78 no  100.0 12.9   7.941   61.726   53.785  27  0 yes  4.298   80   87 
       1  68 ASP QB 158 yes 100.0  7.8   8.582  110.250  101.667  17  0 yes  5.914  103  138 
       1  69 PHE QB 149 yes  85.0  8.2   1.578   19.237   17.659  18  2 yes  3.451   40   40 
       1  70 PHE QB 101 no  100.0 23.4  42.732  182.850  140.118  24  4 yes  6.514  120  120 
       1  71 PRO QB 157 yes 100.0 14.2   2.430   17.057   14.628  18 10 yes  2.752   20   20 
       1  71 PRO QD  27 yes 100.0  5.2   8.881  171.026  162.145  42 19 yes  7.435  145  180 
       1  71 PRO QG 156 no  100.0 21.3  12.790   60.111   47.321  18  9 yes  4.200   60   60 
       1  73 LEU QB  26 yes 100.0 10.2  18.350  179.031  160.681  42 10 yes  8.639  148  178 
       1  73 LEU QD   9 yes  95.0 14.1  49.699  352.237  302.538  67 10 yes  9.209  302  348 
       1  74 GLU QB 226 yes  95.0 41.3   5.327   12.912    7.585   8  0 yes  3.507   24   31 
       1  74 GLU QG  75 yes 100.0  3.1   4.316  137.650  133.334  28  1 yes  7.008  126  138 
       1  75 GLU QB 198 no  100.0 49.4  16.334   33.094   16.760  13  6 yes  3.590   40   40 
       1  75 GLU QG 113 no   80.0  5.4   7.348  136.542  129.194  22  4 yes  7.432  116  130 
       1  76 ILE QG  81 no  100.0 11.3  12.648  111.862   99.213  27  6 yes  8.122  114  158 
       1  77 ASP QB 193 no  100.0 33.4  30.122   90.110   59.988  13  1 yes  6.192   43   45 
       1  78 PHE QB  44 no   80.0  5.2   3.807   72.602   68.795  32  4 yes  7.169   60   60 
       1  79 ASN QB  96 no   80.0  9.4   8.302   88.752   80.449  26 13 yes  6.659   85  115 
       1  79 ASN QD 162 no   25.0  3.4   0.989   29.146   28.156  17 10 yes  8.573   21   30 
       1  80 GLY QA 215 no   25.0 29.6   0.099    0.333    0.234  11  3 no   0.192    0    0 
       1  81 LYS QB 177 yes 100.0 18.9   5.064   26.844   21.781  15  2 yes  4.657   22   71 
       1  81 LYS QD 123 yes  75.0  5.7  10.804  189.331  178.527  21  6 yes  8.672  153  172 
       1  81 LYS QE 235 no   80.0  7.8   8.453  108.434   99.981   4  1 yes  8.301   78   80 
       1  81 LYS QG 106 no   70.0  6.3   9.124  144.329  135.206  23  1 yes  8.153   80   90 
       1  82 LEU QB  23 no  100.0  9.6  42.451  440.751  398.300  44 16 yes  8.623  271  329 
       1  82 LEU QD  20 no   85.0 29.1 147.462  507.360  359.898  48 12 yes  7.966  423  455 
       1  83 VAL QG  16 no  100.0 19.4 123.783  638.057  514.274  55  9 yes  8.440  481  500 
       1  85 LEU QB  61 no   80.0  5.3  13.769  258.379  244.610  30  8 yes  7.496  180  194 
       1  85 LEU QD 122 yes  80.0 18.6  28.813  155.298  126.485  21  5 yes  7.246  100  136 
       1  86 PHE QB  79 no   40.0  1.8   2.420  136.683  134.263  27  3 yes  6.954  102  104 
       1  87 GLY QA  50 no   95.0  1.9   2.618  141.359  138.741  32 11 yes  6.421  187  195 
       1  88 CYS QB 170 yes  75.0 18.2  39.880  218.864  178.984  16  5 yes 11.885   83   85 
       1  89 GLY QA 214 no  100.0 25.5  19.597   76.915   57.318  11  2 yes  4.428   60   60 
       1  90 ASP QB 211 no   85.0 11.6   3.423   29.517   26.094  11  0 yes  8.667   30   38 
       1  91 GLN QB 114 no   65.0  3.6  13.253  370.911  357.658  22  5 yes 11.171  200  200 
       1  91 GLN QE 134 no   80.0  8.9  15.911  179.127  163.216  20 17 yes 10.575   81   89 
       1  91 GLN QG  60 no   60.0  0.9   3.003  331.854  328.851  30  8 yes  9.104  272  301 
       1  92 GLU QB  51 yes 100.0 20.6  38.222  185.916  147.694  31  6 yes 11.124  114  127 
       1  92 GLU QG 207 no   65.0  5.5   1.155   21.021   19.867  12  1 yes  4.983   39   44 
       1  93 ASP QB 203 no  100.0 11.3   9.883   87.275   77.392  12  0 yes  7.749   60   67 
       1  94 TYR QB 183 no  100.0 35.2  28.799   81.825   53.026  14  0 yes  7.956   40   40 
       1  96 GLU QB 108 no   80.0  7.1   6.509   91.835   85.326  23  4 yes  6.615  100  114 
       1  96 GLU QG  67 no   70.0  0.9   0.921  101.392  100.472  29  6 yes  6.032  148  174 
       1  97 TYR QB 111 yes 100.0 16.7  14.981   89.613   74.632  22  2 yes  6.548  100  100 
       1  98 PHE QB 176 no   95.0 98.9   0.360    0.364    0.004  15  0 no   0.281    0    0 
       1  99 CYS QB 161 yes  95.0  0.8   0.293   36.648   36.355  17  7 yes  3.470   40   41 
       1 100 ASP QB  72 no   95.0  8.4  10.435  123.800  113.365  29 11 yes  7.228  100  113 
       1 102 LEU QB  33 no  100.0 14.7  45.776  310.962  265.187  36 13 yes  6.999  300  300 
       1 102 LEU QD   1 no   90.0  8.7  67.651  780.405  712.755 104 45 yes  8.775  796  880 
       1 103 GLY QA  93 yes 100.0  7.3   7.703  106.146   98.443  26  9 yes  7.176  100  100 
       1 105 ILE QG  25 yes 100.0 23.6  68.592  291.061  222.469  42  0 yes  8.769  208  221 
       1 106 ARG QB  63 no  100.0 25.3  24.177   95.473   71.296  30 13 yes  5.859  100  102 
       1 106 ARG QD  73 no   90.0  5.7   4.702   82.316   77.614  29 17 yes  8.429   73   78 
       1 106 ARG QG 119 no  100.0  6.9  12.465  181.403  168.938  22 11 yes  8.041  137  140 
       1 107 ASP QB 138 no  100.0 31.1  15.203   48.830   33.627  19  3 yes  5.314   60   60 
       1 108 ILE QG 126 yes 100.0 13.8  10.983   79.345   68.362  20  0 yes  6.556   60   60 
       1 109 ILE QG 182 no  100.0 10.5  21.781  207.955  186.174  14  0 yes  9.025  100  100 
       1 110 GLU QB  90 no  100.0 27.3  42.325  154.974  112.649  26  7 yes  6.009  120  120 
       1 110 GLU QG 142 no   95.0  6.7   7.770  115.955  108.186  19  6 yes  6.983  105  127 
       1 111 PRO QB 133 yes 100.0  9.9  20.636  208.989  188.353  20 11 yes  7.394  192  193 
       1 111 PRO QD  19 no  100.0  5.4  17.810  327.436  309.626  50 23 yes  8.306  343  398 
       1 111 PRO QG 146 no  100.0 13.5  20.235  150.024  129.789  19 11 yes  6.557  190  196 
       1 112 ARG QB  47 no  100.0 36.1  43.581  120.822   77.241  32  8 yes  5.752  118  127 
       1 112 ARG QD  32 no   65.0  3.5   9.479  269.822  260.343  37 13 yes 10.612  198  248 
       1 112 ARG QG  43 no   70.0 19.5  33.934  174.164  140.230  33 11 yes  7.561  211  249 
       1 113 GLY QA  98 no  100.0 21.4  22.633  105.868   83.235  25 11 yes  7.294   68   83 
       1 116 ILE QG  58 no   55.0  2.2   5.836  262.262  256.426  30  4 yes  7.511  271  280 
       1 117 VAL QG   4 yes 100.0 11.3  79.381  701.236  621.854  80 15 yes  9.487  446  548 
       1 118 GLY QA  46 yes 100.0 14.1  22.952  162.512  139.560  32  5 yes  7.250   80   80 
       1 119 HIS QB 202 no   65.0 24.0  13.186   54.909   41.723  12  0 yes  6.220   46   53 
       1 120 TRP QB  42 yes 100.0  5.8  10.947  188.684  177.737  33  4 yes  8.369  140  140 
       1 121 PRO QB 109 yes  75.0 16.0   9.836   61.316   51.480  23  7 yes  5.667   60   62 
       1 121 PRO QD 110 no  100.0 14.3  19.436  135.889  116.452  23 11 yes  6.941  100  106 
       1 121 PRO QG 225 no   75.0  8.4   3.659   43.748   40.089   9  5 yes  5.594   40   40 
       1 124 GLY QA 222 no   65.0  5.2   0.471    8.985    8.514   9  1 yes  2.953   20   21 
       1 125 TYR QB 135 no   45.0  8.8   2.058   23.350   21.292  19  0 yes  5.246   20   20 
       1 126 HIS QB 181 no  100.0  0.0   0.000    0.118    0.118  14  0 no   0.777    0    3 
       1 127 PHE QB  87 yes 100.0 31.6  19.499   61.747   42.248  26  1 yes  7.311   47   51 
       1 128 GLU QB  76 no   95.0 20.1  42.448  210.747  168.299  28  6 yes  6.954  250  274 
       1 128 GLU QG  80 yes  90.0 19.8  56.079  282.953  226.873  27  6 yes 11.331  205  242 
       1 130 SER QB  48 no   80.0  5.0   4.168   82.962   78.794  32 10 yes  7.831   68   79 
       1 131 LYS QB  89 no   65.0  6.5   6.180   95.685   89.505  26  7 yes  8.152   81   83 
       1 131 LYS QD 231 no   65.0 18.8  14.360   76.263   61.903   7  5 yes  5.646   82   92 
       1 131 LYS QE 217 no   80.0 20.4  14.881   72.998   58.117  11  8 yes  5.057  140  146 
       1 131 LYS QG 154 no   95.0  8.2  14.637  178.595  163.957  18  8 yes  7.790  164  165 
       1 132 GLY QA  37 no   85.0  1.4   2.885  202.886  200.001  35 20 yes  6.189  140  140 
       1 133 LEU QB  70 yes 100.0 24.7  45.355  183.519  138.163  29  9 yes  6.935  137  165 
       1 133 LEU QD  10 no   95.0  4.2   4.865  116.703  111.838  64 17 yes  6.773  218  308 
       1 135 ASP QB 175 no  100.0 29.2  10.163   34.800   24.637  15  0 yes  4.123   40   40 
       1 136 ASP QB 192 yes 100.0 36.4   3.496    9.614    6.118  13  0 yes  2.468   20   20 
       1 137 ASP QB 218 no   20.0  5.3   6.702  125.424  118.722  10  0 yes  8.571   82   98 
       1 138 HIS QB 174 no   90.0 19.6   3.791   19.347   15.557  15  0 yes  5.257   20   26 
       1 139 PHE QB  38 yes  80.0  2.6   4.863  185.942  181.080  34  5 yes  6.880  180  180 
       1 140 VAL QG   7 no   90.0 11.0  54.345  496.102  441.757  74 32 yes  8.877  391  437 
       1 141 GLY QA 169 yes 100.0 22.5  11.131   49.422   38.291  16  5 yes  5.191   40   40 
       1 142 LEU QB 103 no  100.0 33.8  23.168   68.574   45.406  24  8 yes  6.573   40   40 
       1 142 LEU QD  15 yes 100.0 10.1  15.360  152.713  137.353  57 19 yes  6.843  121  135 
       1 144 ILE QG 185 yes  85.0 23.1  22.364   96.687   74.323  14  1 yes  8.347   91  101 
       1 145 ASP QB 115 no   85.0  5.7  16.005  278.752  262.747  22  6 yes  9.322  203  214 
       1 146 GLU QB 206 no   75.0  5.8   5.366   91.801   86.435  12  1 yes 11.264   52   57 
       1 147 ASP QB 205 no   70.0  4.9   2.645   53.987   51.342  12  1 yes  7.753   40   40 
       1 148 ARG QB 213 no   95.0 26.1   4.742   18.135   13.393  11  1 yes  3.038   45   57 
       1 148 ARG QD 197 no   70.0 39.0   0.254    0.650    0.396  13  5 yes  1.056    4   12 
       1 149 GLN QB 229 yes 100.0 22.0  30.076  136.773  106.697   7  0 yes  6.834   98   99 
       1 149 GLN QG 165 no   40.0  0.0   0.031  328.017  327.986  16  2 yes  9.477  165  173 
       1 150 PRO QB 186 yes 100.0 18.0  24.642  137.220  112.579  14  2 yes  8.272  127  133 
       1 150 PRO QD 236 no   55.0  4.5   0.641   14.255   13.614   4  3 yes  2.305   44   44 
       1 150 PRO QG 234 yes  85.0 22.1  13.096   59.325   46.229   5  4 yes  6.454   80   80 
       1 151 GLU QB 141 no   60.0  1.3   5.340  406.396  401.056  19  5 yes 10.692  220  224 
       1 151 GLU QG 116 no   75.0  9.0  16.702  185.444  168.743  22  7 yes  8.738  132  163 
       1 152 LEU QB 166 yes 100.0 23.7  20.597   87.047   66.451  16  4 yes  5.873  126  141 
       1 152 LEU QD  41 no   85.0  3.9  11.896  304.500  292.604  34 15 yes 10.096  306  333 
       1 155 GLU QB 130 yes  95.0  3.9   9.111  233.860  224.749  20  5 yes  8.223  146  154 
       1 155 GLU QG  83 no   50.0  1.4   4.271  298.582  294.311  27  9 yes  9.112  215  238 
       1 156 ARG QB 159 no  100.0 37.4  12.792   34.201   21.409  17  4 yes  5.550   61   73 
       1 156 ARG QD 131 yes 100.0 10.3  21.293  207.026  185.734  20  6 yes  8.938   80   82 
       1 156 ARG QG 187 no   55.0  0.7   0.545   82.656   82.111  14  3 yes  6.551  114  139 
       1 157 VAL QG   8 no   50.0  7.9  38.012  480.264  442.252  69 13 yes  9.342  418  473 
       1 158 GLU QB 179 yes 100.0 17.6  49.561  281.271  231.709  15  6 yes  6.165  220  222 
       1 158 GLU QG  53 yes  80.0  6.0  27.065  451.671  424.606  31  8 yes  8.625  289  333 
       1 159 LYS QB 188 no   60.0  2.4   1.057   43.547   42.489  14  4 yes  6.151   40   43 
       1 159 LYS QD 230 no   60.0  7.3   1.596   21.820   20.224   7  2 yes  4.857   42   42 
       1 159 LYS QE 173 no   65.0  9.4  12.030  128.542  116.512  16 13 yes  9.086   94  124 
       1 159 LYS QG  92 yes  90.0  3.5   4.051  116.378  112.326  26  9 yes  6.066  102  130 
       1 160 TRP QB  45 no  100.0 30.8  92.247  299.092  206.845  32  5 yes  7.217  220  220 
       1 161 VAL QG   5 yes 100.0 10.3  27.975  271.660  243.685  80 27 yes  6.956  401  568 
       1 162 LYS QB 143 no  100.0 26.3  55.933  212.565  156.632  19  7 yes  6.776  100  100 
       1 162 LYS QD 168 no  100.0 33.5  75.812  226.620  150.808  16  5 yes 11.002   66   79 
       1 162 LYS QE 125 no   70.0  9.0   9.673  106.918   97.245  21 16 yes  7.227  114  124 
       1 162 LYS QG  35 no  100.0  5.8   7.405  126.643  119.238  36 19 yes  5.661  168  208 
       1 163 GLN QB 105 no   90.0 13.6  22.967  168.677  145.709  23  0 yes  7.170  160  180 
       1 163 GLN QG 120 no   85.0  3.2   4.145  127.986  123.842  21  0 yes  7.127  113  141 
       1 164 ILE QG  31 no   85.0  5.7  17.348  304.722  287.374  38  3 yes  6.768  302  313 
       1 165 SER QB 104 yes  85.0  0.3   0.818  272.311  271.493  24 12 yes  9.306  123  138 
       1 166 GLU QB 136 yes 100.0  4.0   7.173  177.592  170.419  19  2 yes  6.099  182  205 
       1 166 GLU QG 127 no   55.0  0.4   1.135  283.736  282.601  20  2 yes  8.296  198  218 
       1 167 GLU QB 140 yes 100.0 57.3  16.141   28.180   12.039  19  5 yes  2.496   40   40 
       1 167 GLU QG 137 no   65.0 10.7  12.317  115.447  103.130  19  3 yes  6.916   60   73 
       1 168 LEU QB  77 no  100.0  8.8  21.472  244.961  223.488  28 13 yes  9.556  182  194 
       1 168 LEU QD   6 yes  80.0 10.6  87.489  825.856  738.367  77 15 yes  8.199  684  722 
       1 169 HIS QB  68 yes  90.0 24.6   6.241   25.407   19.166  29  8 yes  4.887   56  104 
       1 170 LEU QB  40 yes  90.0  2.5  10.686  422.982  412.296  34 13 yes 11.952  324  349 
       1 170 LEU QD   3 no   95.0  4.2  44.546 1069.617 1025.071  84 19 yes  9.326 1010 1158 
       1 171 ASP QB 118 no  100.0 15.4  12.772   82.907   70.135  22 11 yes  6.926   89  151 
       1 172 GLU QB 160 no  100.0 38.1  64.583  169.313  104.729  17  6 yes  6.125  100  101 
       1 172 GLU QG 196 no   35.0  5.2   0.342    6.619    6.277  13  5 no   0.962    0   29 
       1 173 ILE QG  66 yes  90.0 10.4  10.324   99.307   88.983  29  2 yes  6.488  177  184 
       1 174 LEU QB  84 yes 100.0 15.2  19.899  130.552  110.653  27 13 yes  6.142  165  200 
       1 174 LEU QD  18 no   95.0  3.8  31.428  829.768  798.339  55 25 yes 11.103  682  706 
       1 175 ASN QB 153 yes  90.0 90.6   4.505    4.973    0.468  18  8 yes  0.773    0   14 
       1 175 ASN QD  85 yes 100.0  2.6   8.223  313.624  305.401  27 21 yes 10.403  135  191 
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