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
451181 2ro5 11034 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2ro5


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        184
    _Stereo_assign_list.Swap_count           60
    _Stereo_assign_list.Swap_percentage      32.6
    _Stereo_assign_list.Deassign_count       7
    _Stereo_assign_list.Deassign_percentage  3.8
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   43.812
    _Stereo_assign_list.Total_e_high_states  545.833
    _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 LYS QB 133 no   70.0  77.1  0.714  0.926 0.212 12 11 no  0.307 0  0 
       1  2 LYS QD 172 no   30.0  88.1  0.214  0.243 0.029  4  3 no  0.290 0  0 
       1  2 LYS QE 182 no   80.0  55.4  0.024  0.043 0.019  2  2 no  0.654 0  1 
       1  2 LYS QG 168 no   30.0   7.5  0.013  0.180 0.167  5  5 no  0.720 0  3 
       1  5 GLY QA  46 no  100.0  95.2  1.826  1.919 0.093 24 19 no  0.450 0  0 
       1  6 ILE QG  70 no   80.0  10.8  0.062  0.576 0.514 20 12 no  0.450 0  0 
       1  7 VAL QG   4 no  100.0  99.0 24.434 24.672 0.238 44 26 no  0.255 0  0 
       1  8 ARG QB  57 no   70.0  22.6  0.038  0.167 0.129 23 22 no  0.545 0  2 
       1  8 ARG QD  11 no   80.0  43.1  1.580  3.664 2.084 37 34 no  0.717 0  3 
       1  8 ARG QG  41 no   90.0  55.7  0.139  0.250 0.111 26 26 no  0.381 0  0 
       1  9 ARG QB  78 no  100.0  99.6  4.596  4.612 0.016 19 15 no  0.166 0  0 
       1  9 ARG QD 144 no   40.0  39.6  0.241  0.609 0.368 10 10 no  0.606 0  2 
       1  9 ARG QG  31 yes 100.0  94.4  3.754  3.975 0.221 29 25 no  0.092 0  0 
       1 10 ILE QG  24 yes 100.0  85.6  2.415  2.821 0.406 30 21 no  0.717 0  1 
       1 11 ASP QB 113 no  100.0  91.4  0.399  0.437 0.037 14 13 no  0.256 0  0 
       1 12 ASP QB 177 no   10.0  26.8  0.010  0.038 0.028  4  4 no  0.333 0  0 
       1 13 LEU QB  79 no  100.0  94.5  1.438  1.522 0.084 19 17 no  0.137 0  0 
       1 13 LEU QD  36 no  100.0 100.0  8.649  8.652 0.002 26 19 no  0.094 0  0 
       1 14 GLY QA  20 yes 100.0  69.1  1.318  1.907 0.589 32 29 no  0.407 0  0 
       1 15 ARG QB  39 yes 100.0  92.8  0.174  0.188 0.014 26 24 no  0.219 0  0 
       1 15 ARG QD   9 no  100.0  43.3  0.646  1.492 0.846 39 37 yes 1.358 2  4 
       1 15 ARG QG  51 no   80.0  49.0  0.021  0.043 0.022 24 23 no  0.247 0  0 
       1 16 VAL QG  69 no  100.0   0.0  0.000  0.000 0.000 21 21 no  0.000 0  0 
       1 17 VAL QG   1 no  100.0  99.7 15.006 15.055 0.048 55 45 no  0.306 0  0 
       1 18 ILE QG 123 no   90.0  97.3  0.007  0.007 0.000 12  8 no  0.219 0  0 
       1 19 PRO QB  61 no  100.0  70.9  1.098  1.549 0.450 22 18 no  0.617 0  1 
       1 19 PRO QD  49 no  100.0  89.4  3.534  3.953 0.419 24 22 no  0.225 0  0 
       1 19 PRO QG 125 no  100.0  99.7  2.272  2.278 0.007 12  9 no  0.108 0  0 
       1 20 LYS QB 154 no  100.0  58.4  0.081  0.139 0.058  8  7 no  0.401 0  0 
       1 20 LYS QD 122 no   90.0  20.0  0.144  0.719 0.575 13 13 no  0.651 0  1 
       1 20 LYS QE 155 no  100.0   8.0  0.000  0.000 0.000  8  8 no  0.061 0  0 
       1 20 LYS QG 143 yes 100.0 100.0  2.073  2.073 0.000 10  8 no  0.039 0  0 
       1 21 GLU QB 148 yes 100.0 100.0  0.181  0.181 0.000  9  7 no  0.000 0  0 
       1 21 GLU QG  48 no   40.0   4.1  0.009  0.228 0.218 24 21 no  0.968 0  2 
       1 22 ILE QG  26 yes 100.0  97.8  3.067  3.135 0.068 30 22 no  0.654 0  1 
       1 23 ARG QB  83 no  100.0  86.0  3.104  3.608 0.504 18 14 no  0.346 0  0 
       1 23 ARG QD  90 no   10.0  29.7  0.058  0.197 0.138 17 15 no  0.376 0  0 
       1 23 ARG QG 104 no   90.0  68.5  0.236  0.345 0.109 15 14 no  0.652 0  1 
       1 24 ARG QB 145 no  100.0  91.5  1.125  1.229 0.104  9  6 no  0.128 0  0 
       1 24 ARG QD 105 no   50.0  40.6  0.557  1.372 0.815 15 15 yes 1.262 2 11 
       1 24 ARG QG  97 yes 100.0  97.6  2.396  2.455 0.059 16 15 no  0.175 0  0 
       1 26 LEU QB  76 yes 100.0  99.6  8.272  8.304 0.031 19 11 no  0.171 0  0 
       1 26 LEU QD   6 no  100.0  99.8  9.665  9.683 0.018 39 28 no  0.086 0  0 
       1 27 ARG QB 132 no  100.0  98.2  2.776  2.828 0.052 12 11 no  0.215 0  0 
       1 27 ARG QD 176 no   80.0  61.8  0.079  0.128 0.049  4  4 no  0.432 0  0 
       1 27 ARG QG 181 no   10.0  66.0  0.043  0.066 0.022  2  2 no  0.336 0  0 
       1 28 ILE QG 152 no  100.0 100.0  1.378  1.378 0.000  8  1 no  0.013 0  0 
       1 29 ARG QB 151 no   10.0  17.0  0.001  0.003 0.003  9  9 no  0.121 0  0 
       1 29 ARG QD 138 no   40.0  21.6  0.143  0.660 0.518 11 11 no  0.624 0  1 
       1 29 ARG QG 178 no   70.0   5.5  0.000  0.008 0.007  3  2 no  0.179 0  0 
       1 30 GLU QB 147 no  100.0 100.0  1.113  1.113 0.000  9  7 no  0.000 0  0 
       1 30 GLU QG  75 no  100.0  76.6  0.660  0.862 0.202 20 20 no  0.333 0  0 
       1 31 GLY QA  67 yes 100.0  98.7  7.305  7.398 0.094 21 17 no  0.233 0  0 
       1 32 ASP QB  23 yes 100.0  87.0  4.235  4.867 0.632 30 21 no  0.415 0  0 
       1 33 PRO QB  47 yes 100.0  98.2  6.293  6.408 0.115 24 21 no  0.444 0  0 
       1 33 PRO QD  30 yes 100.0  95.0  4.049  4.262 0.213 29 24 no  0.688 0  4 
       1 33 PRO QG  35 yes 100.0  77.7  3.921  5.045 1.124 27 26 yes 1.432 2  5 
       1 34 LEU QB  59 no  100.0  43.0  0.722  1.679 0.957 22 16 no  0.203 0  0 
       1 34 LEU QD   3 no  100.0  95.6 13.950 14.589 0.639 47 41 no  0.381 0  0 
       1 35 GLU QB  21 yes 100.0  83.3  2.177  2.614 0.437 31 28 no  0.276 0  0 
       1 35 GLU QG 171 no  100.0  75.5  0.070  0.093 0.023  4  3 no  0.415 0  0 
       1 36 ILE QG 106 no  100.0  92.9  0.150  0.162 0.012 14 11 no  0.302 0  0 
       1 37 PHE QB  34 no  100.0  77.2  0.367  0.476 0.108 28 24 no  0.252 0  0 
       1 38 VAL QG   2 no  100.0  99.9 33.196 33.239 0.043 49 34 no  0.147 0  0 
       1 39 ASP QB  15 no  100.0  93.0 10.430 11.209 0.779 35 30 no  0.720 0  7 
       1 40 ARG QB 164 yes 100.0  98.8  1.699  1.720 0.020  5  3 no  0.236 0  0 
       1 40 ARG QD 159 no   40.0   2.0  0.007  0.323 0.316  7  7 no  0.844 0  3 
       1 40 ARG QG 120 no  100.0  92.2  0.561  0.609 0.048 13 12 no  0.345 0  0 
       1 41 ASP QB 128 no   60.0   3.4  0.011  0.310 0.300 12 10 no  0.591 0  4 
       1 42 GLY QA 103 no  100.0  80.2  1.059  1.320 0.261 15 14 no  0.068 0  0 
       1 43 GLU QB  72 yes 100.0  99.3  3.251  3.275 0.024 20 16 no  0.250 0  0 
       1 43 GLU QG  99 no  100.0  98.3  1.496  1.522 0.025 15 11 no  0.302 0  0 
       1 44 VAL QG  19 no  100.0  99.9  5.522  5.530 0.008 32 27 no  0.110 0  0 
       1 45 ILE QG  52 yes 100.0  99.1  4.218  4.256 0.038 23 15 no  0.203 0  0 
       1 46 LEU QB  96 no  100.0  81.2  1.218  1.500 0.282 16 13 no  0.049 0  0 
       1 46 LEU QD  58 no  100.0 100.0 11.963 11.965 0.003 22 15 no  0.106 0  0 
       1 47 LYS QB  95 no  100.0  87.5  0.686  0.784 0.098 16 13 no  0.444 0  0 
       1 47 LYS QD  94 no  100.0  93.3  2.692  2.885 0.193 16 13 no  0.450 0  0 
       1 47 LYS QE  80 yes  90.0  33.1  0.249  0.753 0.504 19 19 no  0.591 0  5 
       1 48 LYS QB  22 yes 100.0  71.2  5.773  8.114 2.340 31 29 no  0.688 0  4 
       1 48 LYS QD 119 yes 100.0  90.5  2.939  3.249 0.310 13 12 no  0.225 0  0 
       1 48 LYS QE 142 no  100.0  96.1  0.795  0.827 0.032 10  8 no  0.224 0  0 
       1 48 LYS QG  86 yes 100.0  76.7  2.061  2.688 0.627 18 16 no  0.415 0  0 
       1 49 TYR QB   8 yes 100.0  74.1  5.704  7.699 1.995 39 32 no  0.348 0  0 
       1 50 SER QB 107 no   80.0  72.6  1.235  1.702 0.467 14 12 yes 1.240 2  2 
       1 51 PRO QB 118 yes 100.0  94.6  0.859  0.907 0.049 13 12 no  0.414 0  0 
       1 51 PRO QD 112 no   60.0  60.4  0.052  0.086 0.034 14 13 no  0.414 0  0 
       1 52 ILE QG  98 yes 100.0  82.0  1.112  1.357 0.245 15 10 no  0.935 0  3 
       1 53 SER QB 163 no   70.0  13.4  0.057  0.424 0.367  6  6 no  0.935 0  5 
       1 54 GLU QB 166 no   90.0  71.1  0.092  0.130 0.038  5  4 no  0.787 0  2 
       1 54 GLU QG 184 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000 0  0 
       1 55 LEU QD 161 no  100.0  99.8  6.194  6.204 0.009  6  4 no  0.156 0  0 
       2  2 LYS QB 135 yes  90.0  83.6  0.756  0.905 0.148 11 10 no  0.256 0  0 
       2  2 LYS QD 170 no   30.0  85.0  0.163  0.192 0.029  4  3 no  0.290 0  0 
       2  2 LYS QE 175 no   60.0  75.5  0.039  0.052 0.013  4  4 no  0.654 0  1 
       2  2 LYS QG 156 yes 100.0  64.0  0.298  0.465 0.167  7  5 no  0.720 0  3 
       2  5 GLY QA  55 yes 100.0  91.8  1.665  1.814 0.149 23 20 no  0.450 0  0 
       2  6 ILE QG  88 yes 100.0  37.8  0.264  0.698 0.434 17 13 no  0.450 0  0 
       2  7 VAL QG   5 no  100.0  99.0 19.651 19.857 0.207 39 25 no  0.141 0  0 
       2  8 ARG QB  56 no   80.0  50.4  0.170  0.337 0.167 23 22 no  0.545 0  2 
       2  8 ARG QD  18 yes 100.0  84.4  2.973  3.521 0.548 33 31 no  0.717 0  2 
       2  8 ARG QG  40 yes 100.0  85.9  0.676  0.786 0.111 26 26 no  0.381 0  0 
       2  9 ARG QB  54 yes 100.0  75.6  5.743  7.596 1.853 23 19 no  0.181 0  0 
       2  9 ARG QD 137 no   40.0  54.1  0.571  1.055 0.484 11 11 yes 1.340 5  8 
       2  9 ARG QG  32 no  100.0  73.4  3.003  4.090 1.087 29 26 no  0.115 0  0 
       2 10 ILE QG  37 yes 100.0  87.0  1.794  2.061 0.267 26 21 no  0.717 0  1 
       2 11 ASP QB 111 yes 100.0  98.5  0.557  0.566 0.009 14 13 no  0.209 0  0 
       2 12 ASP QB 167 yes  90.0  84.1  0.146  0.174 0.028  5  5 no  0.333 0  0 
       2 13 LEU QB  89 yes 100.0  99.4  0.899  0.904 0.005 17 15 no  0.137 0  0 
       2 13 LEU QD  25 no  100.0 100.0  8.600  8.602 0.002 30 22 no  0.091 0  0 
       2 14 GLY QA  17 yes 100.0  67.8  3.219  4.748 1.529 34 32 no  0.407 0  0 
       2 15 ARG QB  63 no  100.0  96.6  0.191  0.198 0.007 22 20 no  0.219 0  0 
       2 15 ARG QD  16 no   80.0   0.9  0.002  0.192 0.191 34 32 no  0.775 0  2 
       2 15 ARG QG  50 no   70.0  62.1  0.028  0.044 0.017 24 23 no  0.247 0  0 
       2 16 VAL QG  87 no  100.0   0.0  0.000  0.000 0.000 18 18 no  0.000 0  0 
       2 17 VAL QG   7 no  100.0  99.9 13.142 13.160 0.019 39 30 no  0.209 0  0 
       2 18 ILE QG 149 no  100.0  97.3  0.007  0.007 0.000  9  8 no  0.219 0  0 
       2 19 PRO QB  60 no  100.0  74.6  0.975  1.308 0.333 22 18 no  0.617 0  1 
       2 19 PRO QD  45 yes 100.0  72.8  1.109  1.523 0.414 25 23 no  0.225 0  0 
       2 19 PRO QG 115 yes 100.0  99.7  2.295  2.303 0.007 13 10 no  0.104 0  0 
       2 20 LYS QB 146 yes 100.0  98.3  0.582  0.593 0.010  9  7 no  0.297 0  0 
       2 20 LYS QD 114 yes 100.0  42.7  1.059  2.481 1.422 14 14 no  0.651 0  1 
       2 20 LYS QE 158 no   80.0  95.8  0.000  0.000 0.000  7  7 no  0.061 0  0 
       2 20 LYS QG 141 yes 100.0  97.3  2.361  2.428 0.067 10  8 no  0.013 0  0 
       2 21 GLU QB 140 yes 100.0  92.7  0.605  0.652 0.047 10  7 no  0.000 0  0 
       2 21 GLU QG  73 no   40.0  36.5  0.147  0.403 0.256 20 18 no  0.968 0  6 
       2 22 ILE QG  42 no  100.0  94.5  2.200  2.328 0.127 25 18 no  0.654 0  3 
       2 23 ARG QB  82 no  100.0  85.5  2.968  3.473 0.505 18 14 no  0.363 0  0 
       2 23 ARG QD  85 yes 100.0  89.4  1.188  1.330 0.141 18 16 no  0.376 0  0 
       2 23 ARG QG 110 no   90.0  66.9  0.238  0.356 0.118 14 13 no  0.718 0  1 
       2 24 ARG QB 139 yes 100.0  95.7  2.327  2.431 0.104 10  6 no  0.128 0  0 
       2 24 ARG QD 121 no   50.0  63.6  0.753  1.184 0.431 13 13 no  0.651 0  1 
       2 24 ARG QG 101 no  100.0  98.6  2.470  2.505 0.036 15 13 no  0.282 0  0 
       2 26 LEU QB  92 no  100.0  99.7  8.730  8.760 0.030 16 10 no  0.175 0  0 
       2 26 LEU QD  43 no  100.0  99.7  6.508  6.525 0.017 25 20 no  0.068 0  0 
       2 27 ARG QB 131 yes 100.0  97.3  1.908  1.961 0.052 12 11 no  0.215 0  0 
       2 27 ARG QD 174 no  100.0 100.0  0.038  0.038 0.000  4  4 no  0.432 0  0 
       2 27 ARG QG 180 yes  90.0  95.2  0.441  0.463 0.022  2  2 no  0.336 0  0 
       2 28 ILE QG 160 no  100.0 100.0  1.520  1.520 0.000  6  1 no  0.000 0  0 
       2 29 ARG QB 150 no   20.0  60.9  0.004  0.007 0.003  9  9 no  0.121 0  0 
       2 29 ARG QD 136 no   40.0  18.6  0.123  0.660 0.537 11 11 yes 1.138 1  3 
       2 29 ARG QG 179 no   70.0  11.3  0.001  0.008 0.007  3  3 no  0.179 0  0 
       2 30 GLU QB 134 yes 100.0 100.0  0.319  0.319 0.000 11  9 no  0.000 0  0 
       2 30 GLU QG  64 yes 100.0  73.9  0.562  0.761 0.198 22 22 no  0.213 0  0 
       2 31 GLY QA  66 no  100.0  97.2  6.584  6.776 0.192 21 16 no  0.138 0  0 
       2 32 ASP QB  33 no  100.0  96.9  5.519  5.693 0.174 28 19 no  0.224 0  0 
       2 33 PRO QB  62 no  100.0  94.3  5.381  5.704 0.323 22 19 no  0.545 0  2 
       2 33 PRO QD  38 no  100.0  93.5  3.093  3.307 0.214 26 24 no  0.688 0  4 
       2 33 PRO QG  74 no  100.0  89.9  0.977  1.087 0.110 20 19 no  0.000 0  0 
       2 34 LEU QB  65 yes 100.0  98.1  1.616  1.648 0.032 21 16 no  0.203 0  0 
       2 34 LEU QD  14 no  100.0  95.4 13.023 13.654 0.631 35 30 no  0.381 0  0 
       2 35 GLU QB  28 yes 100.0  88.0  0.962  1.094 0.131 30 28 no  0.170 0  0 
       2 35 GLU QG 169 no  100.0  21.6  0.020  0.093 0.073  4  3 no  0.415 0  0 
       2 36 ILE QG 100 no   90.0  88.3  0.088  0.099 0.012 15 12 no  0.302 0  0 
       2 37 PHE QB  27 no  100.0  73.9  0.410  0.554 0.144 30 24 no  0.252 0  0 
       2 38 VAL QG  12 no  100.0  99.8 31.380 31.428 0.048 36 22 no  0.300 0  0 
       2 39 ASP QB  13 yes 100.0  93.8  8.156  8.695 0.538 35 30 no  0.720 0  7 
       2 40 ARG QB 153 no  100.0  96.7  2.079  2.150 0.071  8  5 no  0.236 0  0 
       2 40 ARG QD 157 no   50.0  14.4  0.047  0.323 0.276  7  7 no  0.844 0  3 
       2 40 ARG QG 117 no   80.0  95.9  0.725  0.756 0.031 13 12 no  0.345 0  0 
       2 41 ASP QB 127 yes  90.0  53.1  0.339  0.639 0.300 12 10 no  0.591 0  4 
       2 42 GLY QA 109 yes 100.0  99.8  0.723  0.725 0.002 14 13 no  0.089 0  0 
       2 43 GLU QB  53 no  100.0  97.6  3.615  3.702 0.087 23 16 no  0.250 0  0 
       2 43 GLU QG  81 yes 100.0  98.2  1.277  1.301 0.024 18 13 no  0.260 0  0 
       2 44 VAL QG  29 no  100.0  99.9  5.423  5.430 0.007 29 24 no  0.126 0  0 
       2 45 ILE QG  71 no  100.0  98.4  3.433  3.487 0.055 20 14 no  0.203 0  0 
       2 46 LEU QB 116 yes 100.0  99.9  1.558  1.559 0.001 13 11 no  0.049 0  0 
       2 46 LEU QD  77 no  100.0 100.0 12.156 12.161 0.005 19 14 no  0.098 0  0 
       2 47 LYS QB  84 no  100.0  28.9  0.053  0.182 0.130 18 16 no  0.545 0  2 
       2 47 LYS QD  93 yes 100.0  94.9  4.775  5.029 0.254 16 12 no  0.450 0  0 
       2 47 LYS QE  91 no  100.0  92.8  2.384  2.567 0.184 17 17 no  0.539 0  1 
       2 48 LYS QB  44 no   50.0  10.9  0.029  0.268 0.238 25 23 no  0.688 0  4 
       2 48 LYS QD 130 yes 100.0  97.7  1.596  1.633 0.038 12 11 no  0.237 0  0 
       2 48 LYS QE 126 no  100.0  95.7  0.708  0.740 0.032 12 10 no  0.224 0  0 
       2 48 LYS QG  68 no  100.0  71.4  3.271  4.581 1.310 21 19 no  0.415 0  0 
       2 49 TYR QB  10 yes 100.0  95.0  2.537  2.671 0.134 37 30 no  0.316 0  0 
       2 50 SER QB 129 no   80.0  66.3  1.131  1.705 0.574 12 11 yes 1.528 2  2 
       2 51 PRO QB 102 yes 100.0  92.3  2.385  2.585 0.200 15 14 no  0.121 0  0 
       2 51 PRO QD 108 no   80.0  92.3  0.035  0.038 0.003 14 13 no  0.090 0  0 
       2 52 ILE QG 124 no   90.0  75.9  0.753  0.992 0.239 12  9 no  0.935 0  3 
       2 53 SER QB 162 no   50.0  75.8  0.279  0.367 0.089  6  6 no  0.935 0  5 
       2 54 GLU QB 173 no   90.0  74.4  0.097  0.130 0.033  4  4 no  0.787 0  2 
       2 54 GLU QG 183 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000 0  0 
       2 55 LEU QD 165 no  100.0  99.9  7.254  7.263 0.009  5  4 no  0.193 0  0 
    stop_

save_



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