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
398932 1ttv 6248 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1ttv


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        176
    _Stereo_assign_list.Swap_count           6
    _Stereo_assign_list.Swap_percentage      3.4
    _Stereo_assign_list.Deassign_count       9
    _Stereo_assign_list.Deassign_percentage  5.1
    _Stereo_assign_list.Model_count          18
    _Stereo_assign_list.Total_e_low_states   33.194
    _Stereo_assign_list.Total_e_high_states  420.640
    _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 HIS QB 172 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1   3 ILE QG 144 no   11.1 100.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1   7 ASP QB  92 no   50.0  92.0  0.092  0.100 0.008  4  0 no  0.377  0  0 
       1   8 GLN QB 113 no   11.1  98.3  0.001  0.001 0.000  3  0 no  0.019  0  0 
       1   8 GLN QG  95 no   83.3  86.9  0.179  0.205 0.027  4  1 no  0.533  0  2 
       1   9 GLU QB 143 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1   9 GLU QG  91 no    5.6  99.9  0.004  0.004 0.000  4  0 no  0.005  0  0 
       1  10 LYS QB 171 no   88.9  99.6  0.374  0.375 0.002  1  0 no  0.101  0  0 
       1  10 LYS QD 170 no   83.3  99.9  0.875  0.876 0.001  1  0 no  0.066  0  0 
       1  10 LYS QG 169 no   44.4  87.3  0.001  0.001 0.000  1  0 no  0.040  0  0 
       1  11 LEU QB  90 no   33.3  99.5  0.072  0.073 0.000  4  0 no  0.054  0  0 
       1  11 LEU QD  23 no   33.3  24.3  0.125  0.516 0.391  8  1 yes 0.593  0 12 
       1  12 VAL QG  26 no  100.0 100.0  6.175  6.178 0.003  8  2 no  0.164  0  0 
       1  13 GLN QB  89 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  13 GLN QG  94 no  100.0  99.9  0.419  0.420 0.000  4  1 no  0.034  0  0 
       1  14 PRO QB 149 no   88.9  27.0  0.008  0.029 0.021  2  1 no  0.375  0  0 
       1  14 PRO QD  75 no  100.0 100.0  0.000  0.000 0.000  5  2 no  0.025  0  0 
       1  14 PRO QG 121 no   38.9  65.7  0.004  0.007 0.002  3  3 no  0.081  0  0 
       1  16 PRO QB 142 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  16 PRO QD 117 no   16.7 100.0  0.012  0.012 0.000  3  1 no  0.000  0  0 
       1  16 PRO QG 168 no  100.0  95.9  0.004  0.004 0.000  1  0 no  0.023  0  0 
       1  17 LEU QB 112 no  100.0   0.0  0.000  0.000 0.000  3  0 no  0.000  0  0 
       1  17 LEU QD  19 no  100.0  99.2  5.238  5.279 0.041  9  1 no  0.495  0  0 
       1  18 LEU QB  66 no  100.0 100.0  0.000  0.000 0.000  5  0 no  0.003  0  0 
       1  18 LEU QD  32 no  100.0 100.0  4.244  4.244 0.000  7  1 no  0.000  0  0 
       1  19 LEU QB  44 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1  19 LEU QD   5 no  100.0  97.8  3.075  3.145 0.069 13  3 no  0.378  0  0 
       1  20 SER QB 141 no   44.4  99.8  0.015  0.015 0.000  2  0 no  0.024  0  0 
       1  21 LEU QB  69 yes 100.0  99.7  0.224  0.224 0.001  5  1 no  0.000  0  0 
       1  21 LEU QD  18 no  100.0  93.5  2.144  2.292 0.149 10  6 no  0.399  0  0 
       1  22 LEU QB  25 no   77.8  93.1  0.025  0.027 0.002  8  2 no  0.046  0  0 
       1  22 LEU QD   3 no  100.0  98.9  3.260  3.295 0.035 15  6 no  0.375  0  0 
       1  23 LYS QB 111 no  100.0 100.0  0.002  0.002 0.000  3  0 no  0.057  0  0 
       1  23 LYS QD  88 no   66.7  98.8  0.086  0.087 0.001  4  0 no  0.125  0  0 
       1  23 LYS QE 150 no   88.9 100.0  0.869  0.869 0.000  2  2 no  0.007  0  0 
       1  23 LYS QG  65 no   38.9  95.5  0.032  0.033 0.001  5  0 no  0.085  0  0 
       1  24 SER QB  52 no  100.0   0.0  0.000  3.427 3.427  6  2 no  0.000  0  0 
       1  26 GLY QA  87 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  28 GLN QB 140 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  28 GLN QE 139 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  28 GLN QG 138 no   16.7 100.0  0.004  0.004 0.000  2  0 no  0.003  0  0 
       1  29 LYS QB  30 no  100.0  99.9  0.243  0.243 0.000  7  0 no  0.019  0  0 
       1  29 LYS QD 167 no   22.2  98.4  0.000  0.000 0.000  1  0 no  0.008  0  0 
       1  29 LYS QE  74 no  100.0 100.0  0.395  0.395 0.000  5  2 no  0.009  0  0 
       1  29 LYS QG  86 no  100.0 100.0  0.000  0.000 0.000  4  0 no  0.006  0  0 
       1  30 GLU QB  64 no  100.0 100.0  0.000  0.000 0.000  5  0 no  0.002  0  0 
       1  30 GLU QG 166 no    5.6  99.6  0.000  0.000 0.000  1  0 no  0.002  0  0 
       1  32 PHE QB  28 no  100.0 100.0  0.225  0.225 0.000  8  4 no  0.029  0  0 
       1  32 PHE QD   2 no  100.0 100.0 74.501 74.502 0.001 17 11 no  0.036  0  0 
       1  32 PHE QE  27 no  100.0  99.7 18.795 18.854 0.059  8  4 no  0.378  0  0 
       1  34 MET QB 165 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1  34 MET QG  55 no   77.8  99.6  0.394  0.396 0.002  6  3 no  0.078  0  0 
       1  35 LYS QB  34 no   94.4  99.9  0.407  0.407 0.000  7  2 no  0.031  0  0 
       1  35 LYS QD 137 no   50.0  88.8  0.007  0.008 0.001  2  0 no  0.062  0  0 
       1  35 LYS QE 120 no   94.4  99.9  0.678  0.679 0.001  3  2 no  0.089  0  0 
       1  36 GLU QB  16 no   88.9  98.5  0.050  0.050 0.001 10  3 no  0.047  0  0 
       1  36 GLU QG 110 no   94.4  99.9  0.108  0.108 0.000  3  0 no  0.015  0  0 
       1  37 VAL QG  15 no  100.0  99.8  3.810  3.816 0.006 10  3 no  0.208  0  0 
       1  38 LEU QB  63 no  100.0  99.4  0.229  0.230 0.001  5  0 no  0.052  0  0 
       1  38 LEU QD   8 no   66.7  20.8  0.630  3.037 2.406 11  3 yes 2.498  7 18 
       1  39 TYR QB  14 no  100.0 100.0  0.000  0.000 0.000 10  2 no  0.025  0  0 
       1  39 TYR QD  51 no   61.1  42.2  0.878  2.079 1.201  6  2 yes 1.736  7 10 
       1  39 TYR QE 176 no   61.1  31.7  0.054  0.169 0.115  1  1 no  0.975  0  4 
       1  40 HIS QB  13 no  100.0 100.0  0.714  0.714 0.000 10  1 no  0.000  0  0 
       1  41 LEU QB  43 no  100.0 100.0  0.000  0.000 0.000  6  0 no  0.005  0  0 
       1  41 LEU QD  54 no  100.0  96.8  5.829  6.019 0.190  6  3 no  0.435  0  0 
       1  42 GLY QA  22 no   11.1  75.2  0.010  0.013 0.003  8  0 no  0.170  0  0 
       1  43 GLN QB 109 no  100.0   0.0  0.000  0.000 0.000  3  0 no  0.000  0  0 
       1  43 GLN QG  46 no  100.0  86.1  1.049  1.218 0.169  6  1 no  0.975  0  4 
       1  44 TYR QB   7 no  100.0  99.9  0.592  0.592 0.000 11  2 no  0.032  0  0 
       1  44 TYR QD  10 no   88.9  85.7 17.151 20.020 2.868 11  5 yes 3.332 11 14 
       1  44 TYR QE  11 no   88.9  89.2 52.940 59.338 6.398 11  6 yes 4.194 14 14 
       1  45 ILE QG 116 yes  94.4  23.1  0.367  1.588 1.221  3  1 no  0.017  0  0 
       1  46 MET QB 108 no  100.0   0.0  0.000  0.000 0.000  3  0 no  0.000  0  0 
       1  46 MET QG 164 no  100.0 100.0  0.135  0.135 0.000  1  0 no  0.011  0  0 
       1  48 LYS QB  42 no  100.0 100.0  0.000  0.000 0.000  6  0 no  0.016  0  0 
       1  48 LYS QD  68 no  100.0  33.1  0.209  0.631 0.422  5  1 no  0.012  0  0 
       1  48 LYS QE 148 no   33.3  94.5  0.366  0.388 0.021  2  1 no  0.000  0  0 
       1  48 LYS QG 136 no  100.0  99.2  0.227  0.229 0.002  2  0 no  0.085  0  0 
       1  49 GLN QB 175 no  100.0 100.0  1.198  1.198 0.000  1  1 no  0.015  0  0 
       1  49 GLN QE 107 no  100.0 100.0  0.800  0.800 0.000  3  0 no  0.004  0  0 
       1  49 GLN QG 147 no  100.0 100.0  1.342  1.342 0.000  2  1 no  0.000  0  0 
       1  50 LEU QB  85 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  50 LEU QD  53 no  100.0 100.0  0.689  0.689 0.000  6  3 no  0.000  0  0 
       1  51 TYR QB  24 no  100.0 100.0  0.000  0.000 0.000  8  2 no  0.002  0  0 
       1  51 TYR QD  20 no  100.0 100.0 35.483 35.484 0.001  9  2 no  0.133  0  0 
       1  51 TYR QE  36 no  100.0 100.0 49.832 49.832 0.000  7  3 no  0.015  0  0 
       1  52 ASP QB   6 no  100.0  98.3  0.008  0.008 0.000 11  0 no  0.202  0  0 
       1  53 GLU QB  62 no  100.0   0.0  0.000  0.000 0.000  5  0 no  0.006  0  0 
       1  53 GLU QG 115 no   88.9 100.0  0.654  0.654 0.000  3  1 no  0.000  0  0 
       1  54 LYS QB 163 no    5.6  95.7  0.008  0.008 0.000  1  0 no  0.069  0  0 
       1  54 LYS QD 162 no   83.3 100.0  0.148  0.148 0.000  1  0 no  0.019  0  0 
       1  54 LYS QG  84 no   38.9  93.4  0.025  0.027 0.002  4  0 no  0.107  0  0 
       1  55 GLN QB  73 no   44.4  97.3  0.030  0.031 0.001  5  2 no  0.048  0  0 
       1  55 GLN QG  83 no   77.8  99.4  0.060  0.061 0.000  4  0 no  0.036  0  0 
       1  56 GLN QB  61 no  100.0   0.0  0.000  0.000 0.000  5  0 no  0.000  0  0 
       1  56 GLN QE  38 no  100.0 100.0  0.164  0.164 0.000  7  4 no  0.008  0  0 
       1  56 GLN QG  29 no  100.0 100.0  3.395  3.395 0.000  8  5 no  0.019  0  0 
       1  57 HIS QB  41 no    5.6  35.4  0.052  0.146 0.094  6  0 yes 1.301  1  1 
       1  58 ILE QG  50 no   94.4  99.6  0.252  0.253 0.001  6  2 no  0.056  0  0 
       1  59 VAL QG   4 no  100.0  91.0  5.329  5.854 0.525 13  3 no  0.312  0  0 
       1  60 HIS QB 135 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  61 CYS QB  76 no  100.0 100.0  0.428  0.428 0.000  5  3 no  0.000  0  0 
       1  62 SER QB 134 no   33.3 100.0  0.002  0.002 0.000  2  0 no  0.001  0  0 
       1  63 ASN QB 100 no   50.0 100.0  0.024  0.024 0.000  4  4 no  0.002  0  0 
       1  63 ASN QD  99 no   77.8 100.0  0.054  0.054 0.000  4  4 no  0.002  0  0 
       1  64 ASP QB  31 no   44.4  99.8  0.002  0.002 0.000  7  1 no  0.007  0  0 
       1  65 PRO QB  21 no   66.7   7.9  0.003  0.035 0.033  9  6 no  0.241  0  0 
       1  65 PRO QD  35 no  100.0  75.7  0.025  0.033 0.008  7  3 no  0.105  0  0 
       1  65 PRO QG 146 no  100.0   0.0  0.000  0.000 0.000  2  1 no  0.000  0  0 
       1  66 LEU QB  45 no   38.9  62.9  0.901  1.432 0.531  6  1 no  0.008  0  0 
       1  66 LEU QD 106 no  100.0 100.0  0.770  0.770 0.000  3  0 no  0.010  0  0 
       1  67 GLY QA  40 no  100.0 100.0  0.000  0.000 0.000  6  0 no  0.006  0  0 
       1  68 GLU QB 161 no   94.4  99.9  0.839  0.840 0.000  1  0 no  0.041  0  0 
       1  68 GLU QG  60 no  100.0  99.9  0.448  0.448 0.000  5  0 no  0.028  0  0 
       1  69 LEU QB 133 no  100.0 100.0  0.000  0.000 0.000  2  0 no  0.026  0  0 
       1  69 LEU QD  17 no  100.0 100.0  2.425  2.426 0.000 10  4 no  0.056  0  0 
       1  70 PHE QB   9 no  100.0 100.0  0.000  0.000 0.000 11  4 no  0.013  0  0 
       1  70 PHE QD  72 no  100.0 100.0  9.125  9.125 0.000  5  2 no  0.008  0  0 
       1  70 PHE QE 145 no  100.0 100.0  6.371  6.371 0.000  2  1 no  0.008  0  0 
       1  71 GLY QA  82 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  72 VAL QG  33 no  100.0 100.0  0.687  0.687 0.000  7  2 no  0.000  0  0 
       1  73 GLN QB 160 no   77.8 100.0  0.141  0.141 0.000  1  0 no  0.000  0  0 
       1  73 GLN QG  81 no  100.0  99.9  0.420  0.420 0.000  4  0 no  0.033  0  0 
       1  74 GLU QB  80 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  74 GLU QG 132 no   16.7 100.0  0.005  0.005 0.000  2  0 no  0.000  0  0 
       1  75 PHE QB  49 no  100.0   0.0  0.000  0.000 0.000  6  2 no  0.000  0  0 
       1  75 PHE QD  97 yes  88.9  85.9  3.260  3.794 0.534  4  2 yes 2.209  2  2 
       1  75 PHE QE  71 yes  88.9  87.3 22.463 25.724 3.262  5  2 yes 3.507  7 16 
       1  76 SER QB  79 no   27.8 100.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  77 VAL QG   1 no  100.0  75.2 16.719 22.219 5.499 18  1 yes 2.653  2  2 
       1  78 LYS QB 105 no   50.0 100.0  0.003  0.003 0.000  3  0 no  0.000  0  0 
       1  78 LYS QD 159 no   16.7 100.0  0.006  0.006 0.000  1  0 no  0.002  0  0 
       1  78 LYS QG 158 no   44.4 100.0  0.061  0.061 0.000  1  0 no  0.000  0  0 
       1  79 GLU QB 131 no  100.0 100.0  0.000  0.000 0.000  2  0 no  0.003  0  0 
       1  79 GLU QG 130 no   11.1 100.0  0.005  0.005 0.000  2  0 no  0.000  0  0 
       1  80 HIS QB 157 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1  81 ARG QG 156 no   11.1  99.9  0.013  0.013 0.000  1  0 no  0.017  0  0 
       1  82 ARG QB  59 no  100.0 100.0  0.000  0.000 0.000  5  0 no  0.001  0  0 
       1  82 ARG QD 129 no   16.7 100.0  0.001  0.001 0.000  2  0 no  0.000  0  0 
       1  82 ARG QG 155 no   38.9 100.0  0.033  0.033 0.000  1  0 no  0.000  0  0 
       1  83 ILE QG 128 no  100.0 100.0  0.000  0.000 0.000  2  0 no  0.004  0  0 
       1  84 TYR QB 127 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  84 TYR QD  93 no   44.4  10.6  0.219  2.064 1.845  4  1 no  0.809  0  8 
       1  84 TYR QE 174 no   44.4  55.0  0.156  0.284 0.128  1  1 no  0.713  0  5 
       1  86 MET QB  58 no   61.1  99.9  0.543  0.544 0.000  5  0 no  0.036  0  0 
       1  86 MET QG  78 no   77.8  92.0  0.035  0.038 0.003  4  0 no  0.129  0  0 
       1  87 ILE QG 154 no   94.4 100.0  0.032  0.032 0.000  1  0 no  0.000  0  0 
       1  89 ARG QB 114 no  100.0  99.8  0.554  0.555 0.001  3  1 no  0.110  0  0 
       1  89 ARG QD  48 no  100.0 100.0  1.457  1.457 0.000  6  2 no  0.047  0  0 
       1  89 ARG QG 126 no  100.0  99.9  1.153  1.155 0.002  2  0 no  0.115  0  0 
       1  90 ASN QB  39 no   94.4   0.7  0.000  0.001 0.001  7  5 no  0.087  0  0 
       1  90 ASN QD  12 no   94.4  99.9  0.934  0.935 0.001 11  7 no  0.087  0  0 
       1  91 LEU QB  57 no  100.0 100.0  0.000  0.000 0.000  5  0 no  0.004  0  0 
       1  91 LEU QD  56 no  100.0 100.0  2.108  2.108 0.000  5  0 no  0.042  0  0 
       1  92 VAL QG  47 no  100.0 100.0  3.476  3.476 0.000  6  2 no  0.000  0  0 
       1  95 ASN QB 119 no    5.6  99.9  0.002  0.002 0.000  3  2 no  0.006  0  0 
       1  95 ASN QD 118 no  100.0 100.0  0.852  0.852 0.000  3  2 no  0.029  0  0 
       1  96 VAL QG 125 no  100.0 100.0  0.298  0.298 0.000  2  0 no  0.000  0  0 
       1  97 LYS QB  77 no   11.1  23.8  0.000  0.000 0.000  4  0 no  0.027  0  0 
       1  97 LYS QG 104 no   50.0  99.7  0.050  0.051 0.000  3  0 no  0.031  0  0 
       1  98 GLU QB 103 no   38.9 100.0  0.022  0.022 0.000  3  0 no  0.002  0  0 
       1  98 GLU QG 124 no   50.0 100.0  0.124  0.124 0.000  2  0 no  0.001  0  0 
       1  99 SER QB 123 no   16.7 100.0  0.005  0.005 0.000  2  0 no  0.000  0  0 
       1 100 SER QB 153 no    5.6 100.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1 101 GLU QB 122 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 101 GLU QG 152 no   27.8 100.0  0.011  0.011 0.000  1  0 no  0.000  0  0 
       1 102 ASP QB  67 no   61.1   3.2  0.048  1.487 1.439  5  1 no  0.003  0  0 
       1 103 ILE QG 102 no   16.7  90.7  0.014  0.016 0.001  3  0 no  0.096  0  0 
       1 104 PHE QB  70 no   83.3  81.1  0.033  0.041 0.008  5  2 no  0.000  0  0 
       1 104 PHE QD  96 yes 100.0 100.0  0.458  0.458 0.000  4  2 no  0.028  0  0 
       1 104 PHE QE 173 yes 100.0 100.0  1.487  1.487 0.000  1  1 no  0.000  0  0 
       1 105 GLY QA 101 no    5.6 100.0  0.000  0.000 0.000  3  0 no  0.000  0  0 
       1 106 ASN QB  37 no   55.6 100.0  0.011  0.011 0.000  7  4 no  0.000  0  0 
       1 106 ASN QD  98 no  100.0 100.0  0.102  0.102 0.000  4  4 no  0.000  0  0 
       1 107 VAL QG 151 no   44.4  93.8  0.005  0.005 0.000  1  0 no  0.068  0  0 
    stop_

save_



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