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
503135 2l9s 17485 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2l9s


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        180
    _Stereo_assign_list.Swap_count           9
    _Stereo_assign_list.Swap_percentage      5.0
    _Stereo_assign_list.Deassign_count       24
    _Stereo_assign_list.Deassign_percentage  13.3
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   21.759
    _Stereo_assign_list.Total_e_high_states  83.046
    _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 ASN QB 134 no  100.0   0.0  0.000  0.000 0.000  5  2 no  0.000  0  0 
       1  2 ASN QD 161 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1  4 ASP QB 167 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1  6 VAL QG 153 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  7 GLN QB 115 no   15.0  89.6  0.011  0.013 0.001  7  3 no  0.121  0  0 
       1  7 GLN QE 152 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  7 GLN QG 180 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1  8 PRO QB  32 no   60.0  58.0  0.105  0.181 0.076 17 15 no  0.524  0  2 
       1  8 PRO QD  46 no   95.0  99.5  0.620  0.623 0.003 15 11 no  0.136  0  0 
       1  8 PRO QG 148 no   30.0  55.3  0.020  0.035 0.016  3  3 no  0.253  0  0 
       1  9 GLN QB  73 no   55.0  33.1  0.017  0.051 0.034 12  9 no  0.413  0  0 
       1 10 LEU QB 106 no   75.0  66.9  0.160  0.238 0.079  9  7 no  0.608  0  2 
       1 10 LEU QD  50 no   55.0  47.2  0.780  1.654 0.874 14 11 yes 1.973  3 18 
       1 11 ARG QB 139 no   65.0  34.7  0.031  0.090 0.059  4  1 no  0.658  0  5 
       1 11 ARG QD 123 no   60.0   8.0  0.007  0.090 0.083  6  1 no  0.658  0  5 
       1 12 ARG QB 166 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1 12 ARG QG 165 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1 13 PRO QB 151 no   85.0  98.7  0.290  0.294 0.004  2  0 no  0.130  0  0 
       1 13 PRO QD 144 no   15.0  68.9  0.001  0.001 0.000  3  0 no  0.067  0  0 
       1 14 PHE QB 127 no  100.0   0.0  0.000  0.000 0.000  6  2 no  0.078  0  0 
       1 15 GLU QB 179 no   50.0  53.8  0.050  0.092 0.043  1  1 no  0.580  0  1 
       1 16 LEU QB  85 no   75.0  56.3  1.639  2.914 1.275 11  7 yes 1.035  2  4 
       1 16 LEU QD  11 no   55.0  23.8  0.491  2.064 1.574 30 12 yes 1.489 12 26 
       1 17 LEU QB  91 no   50.0  39.8  0.620  1.558 0.939 10  3 yes 0.951  0 19 
       1 17 LEU QD   7 no   70.0  30.9  0.417  1.349 0.932 33 12 yes 1.494 13 19 
       1 18 ILE QG 126 no   35.0  72.0  0.085  0.118 0.033  6  2 no  0.594  0  1 
       1 22 MET QB  64 no   55.0  81.3  0.096  0.118 0.022 12  2 no  0.322  0  0 
       1 23 GLU QB 108 no   45.0  52.3  0.063  0.120 0.057  8  1 no  0.580  0  1 
       1 24 ARG QB  63 no   30.0 100.0  0.001  0.001 0.000 12  2 no  0.098  0  0 
       1 24 ARG QG 138 no  100.0   0.0  0.000  0.000 0.000  4  1 no  0.000  0  0 
       1 25 ASN QB  72 no   45.0  11.5  0.001  0.007 0.006 12  8 no  0.268  0  0 
       1 25 ASN QD 141 no  100.0  99.9  0.499  0.499 0.001  4  3 no  0.102  0  0 
       1 26 PRO QB  96 no   50.0  92.4  0.037  0.040 0.003 10  6 no  0.166  0  0 
       1 26 PRO QD  81 yes 100.0  97.2  0.195  0.200 0.006 11  6 no  0.187  0  0 
       1 26 PRO QG 137 no  100.0   0.0  0.000  0.000 0.000  5  5 no  0.000  0  0 
       1 28 GLN QE 150 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 29 PHE QB  75 no   95.0  88.8  0.031  0.035 0.004 11  1 no  0.741  0  1 
       1 30 GLN QB  87 no   80.0  83.2  0.283  0.340 0.057 11 10 no  0.653  0  3 
       1 30 GLN QE 160 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1 30 GLN QG  84 no   90.0  64.1  0.011  0.017 0.006 11  7 no  0.550  0  1 
       1 31 LEU QB  52 no   95.0  89.2  0.573  0.642 0.069 14 12 no  0.509  0  1 
       1 31 LEU QD 107 no   60.0  46.5  0.059  0.126 0.067  9  8 no  0.400  0  0 
       1 32 PRO QB  51 no   45.0  47.7  0.025  0.052 0.027 14 12 no  0.324  0  0 
       1 32 PRO QD  24 no   55.0  89.6  0.868  0.969 0.101 18 15 no  0.658  0  3 
       1 32 PRO QG 178 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1 33 ASN QD 159 no  100.0 100.0  0.000  0.000 0.000  2  2 no  0.012  0  0 
       1 34 GLU QB  57 no   20.0  23.1  0.005  0.024 0.018 13  5 no  0.305  0  0 
       1 35 LEU QB  71 no   65.0  92.1  0.135  0.146 0.012 12  7 no  0.389  0  0 
       1 35 LEU QD  61 no   40.0   2.1  0.010  0.479 0.469 13  8 yes 1.783  4  5 
       1 41 LEU QB  62 no   75.0  92.2  0.366  0.397 0.031 13 12 no  0.501  0  1 
       1 41 LEU QD 112 no   55.0  49.6  0.032  0.064 0.032  8  7 no  0.104  0  0 
       1 42 PRO QB  74 no   25.0  16.2  0.005  0.033 0.027 12 12 no  0.324  0  0 
       1 42 PRO QD  33 no   40.0  60.6  0.202  0.333 0.131 17 16 yes 1.120  2  8 
       1 42 PRO QG 136 no  100.0   0.0  0.000  0.000 0.000  5  4 no  0.000  0  0 
       1 44 SER QB 164 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       2  2 ASN QB 133 yes  85.0  63.4  0.377  0.595 0.218  5  2 yes 1.320  3  3 
       2  5 LEU QB  47 no   55.0   4.3  0.004  0.084 0.080 14  6 no  0.422  0  0 
       2  5 LEU QD  98 no   60.0  34.1  0.381  1.119 0.737 10  7 yes 1.948  3  5 
       2  6 GLN QB 122 no   35.0 100.0  0.016  0.016 0.000  6  1 no  0.000  0  0 
       2  7 ASN QB 131 no    5.0  40.8  0.005  0.011 0.007  6  5 no  0.261  0  0 
       2  8 ASN QB 135 no   45.0  20.7  0.090  0.432 0.342  5  4 no  0.504  0  1 
       2  9 GLN QB  78 no   80.0  55.5  0.265  0.477 0.212 11  5 no  0.674  0  4 
       2  9 GLN QG  83 no   65.0  39.7  0.836  2.103 1.267 11  7 yes 2.644  4  7 
       2 10 PRO QB  82 no   95.0  92.1  0.048  0.052 0.004 11  7 no  0.000  0  0 
       2 10 PRO QD 156 no   10.0  87.0  0.053  0.061 0.008  2  1 no  0.262  0  0 
       2 10 PRO QG 158 no   15.0  97.0  0.130  0.134 0.004  2  2 no  0.000  0  0 
       2 11 VAL QG  43 no   90.0  78.7  2.108  2.679 0.571 15  7 yes 1.882  1  5 
       2 12 GLU QB  92 no   60.0  87.4  0.017  0.020 0.002 10  4 no  0.224  0  0 
       2 12 GLU QG 177 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       2 13 PHE QB 132 no  100.0   0.0  0.000  0.000 0.000  5  0 no  0.000  0  0 
       2 14 ASN QB  90 no   70.0  64.2  0.164  0.256 0.092 10  3 no  0.704  0  2 
       2 15 HIS QB  99 no   60.0  74.9  0.640  0.855 0.214  9  1 no  0.005  0  0 
       2 17 ILE QG  10 no   95.0 100.0  0.100  0.100 0.000 30  2 no  0.000  0  0 
       2 18 ASN QB  66 yes  85.0  83.0  0.571  0.687 0.117 12  5 yes 1.025  1  2 
       2 19 TYR QB 100 no  100.0   0.0  0.000  0.000 0.000  9  2 no  0.000  0  0 
       2 20 VAL QG   3 no   95.0  87.4  3.187  3.646 0.458 39 11 yes 1.071  2 13 
       2 21 ASN QB 130 no   70.0  94.9  0.061  0.065 0.003  6  5 no  0.521  0  1 
       2 22 LYS QB  29 no  100.0  98.2  0.481  0.490 0.009 17  9 no  0.221  0  0 
       2 22 LYS QD 145 no   60.0  96.2  0.115  0.119 0.004  3  2 no  0.144  0  0 
       2 22 LYS QE  38 no   60.0  17.6  0.007  0.039 0.032 16 12 no  0.394  0  0 
       2 22 LYS QG  13 no   55.0  14.5  0.007  0.048 0.041 27 21 no  0.484  0  0 
       2 23 ILE QG  19 no  100.0  30.5  0.135  0.441 0.307 19  7 yes 1.482  3  4 
       2 24 LYS QB  27 no   95.0  92.6  0.507  0.548 0.041 17  8 no  0.484  0  0 
       2 24 LYS QD 176 no   40.0  38.5  0.011  0.029 0.018  1  1 no  0.348  0  0 
       2 24 LYS QG 103 no   70.0  65.3  0.097  0.148 0.051  9  5 no  0.309  0  0 
       2 25 ASN QB 125 yes  75.0  79.7  0.189  0.237 0.048  6  2 no  0.660  0  2 
       2 26 ARG QB  30 no   95.0 100.0  0.008  0.008 0.000 17 10 no  0.315  0  0 
       2 26 ARG QD 114 no   20.0  34.1  0.104  0.305 0.201  7  3 yes 1.208  2  4 
       2 26 ARG QG  80 no   10.0  32.2  0.032  0.099 0.067 11  6 yes 1.207  1  1 
       2 27 PHE QB  76 no  100.0 100.0  0.006  0.006 0.000 11  2 no  0.329  0  0 
       2 28 GLN QB  54 no   90.0  88.1  0.113  0.129 0.015 13  3 no  0.171  0  0 
       2 28 GLN QG 175 no   90.0  93.0  0.029  0.031 0.002  1  1 no  0.432  0  0 
       2 29 GLY QA 121 yes  90.0  87.9  0.224  0.255 0.031  6  1 no  0.432  0  0 
       2 30 GLN QB  21 no   90.0  88.3  0.264  0.298 0.035 19 11 no  0.455  0  0 
       2 30 GLN QG  37 no   60.0  65.1  0.063  0.097 0.034 16 12 no  0.413  0  0 
       2 31 PRO QB  97 no  100.0   0.0  0.000  0.000 0.000 10  7 no  0.000  0  0 
       2 31 PRO QD  56 no  100.0   0.0  0.000  0.000 0.000 13  5 no  0.000  0  0 
       2 31 PRO QG 142 no  100.0   0.0  0.000  0.000 0.000  4  4 no  0.000  0  0 
       2 32 ASP QB 110 no   45.0  67.5  0.027  0.039 0.013  8  2 no  0.308  0  0 
       2 33 ILE QG  16 no   50.0  68.4  0.013  0.019 0.006 21  6 no  0.251  0  0 
       2 34 TYR QB 149 no    5.0 100.0  0.066  0.066 0.000  2  0 no  0.001  0  0 
       2 35 LYS QB 155 no  100.0   0.0  0.000  0.000 0.000  2  1 no  0.000  0  0 
       2 35 LYS QG  18 no   85.0  18.3  0.004  0.021 0.017 20 13 no  0.348  0  0 
       2 37 PHE QB  36 no   95.0   1.6  0.009  0.529 0.520 16  8 no  0.053  0  0 
       2 38 LEU QB  28 no  100.0  40.5  0.142  0.351 0.209 17  9 no  0.000  0  0 
       2 38 LEU QD   4 no  100.0  95.4 10.674 11.189 0.515 38 13 yes 1.500  2 10 
       2 39 GLU QB 174 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       2 40 ILE QG  23 no   80.0  34.4  0.003  0.009 0.006 18  5 no  0.123  0  0 
       2 41 LEU QB 105 no  100.0   0.0  0.000  0.000 0.000  9  7 no  0.000  0  0 
       2 41 LEU QD   6 no   55.0  13.3  0.310  2.337 2.026 35 22 yes 1.905 12 29 
       2 42 HIS QB 111 no  100.0 100.0  0.000  0.000 0.000  8  3 no  0.047  0  0 
       2 44 TYR QB  14 no  100.0  99.6  0.310  0.311 0.001 25 14 no  0.071  0  0 
       2 45 GLN QB  53 no   45.0  94.9  0.069  0.072 0.004 13  2 no  0.251  0  0 
       2 45 GLN QG 113 no   20.0  99.8  0.018  0.018 0.000  7  1 no  0.028  0  0 
       2 46 LYS QB 173 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       2 46 LYS QD 172 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       2 46 LYS QE  95 no   45.0  17.2  0.052  0.301 0.249 10  6 yes 1.323  3  5 
       2 46 LYS QG  69 no   90.0  76.8  0.000  0.001 0.000 12  6 no  0.077  0  0 
       2 47 GLU QG 129 no  100.0 100.0  0.003  0.003 0.000  6  4 no  0.230  0  0 
       2 48 GLN QB  49 no   75.0  89.8  0.064  0.071 0.007 14  8 no  0.115  0  0 
       2 48 GLN QG 104 no   75.0  54.9  0.006  0.010 0.005  9  6 no  0.318  0  0 
       2 49 ARG QB 140 no  100.0   0.0  0.000  0.000 0.000  4  2 no  0.000  0  0 
       2 49 ARG QD 163 no   95.0  55.4  0.000  0.000 0.000  1  0 no  0.077  0  0 
       2 49 ARG QG  26 no   85.0  98.4  0.153  0.156 0.003 17  7 no  0.219  0  0 
       2 50 ASN QB  41 no   85.0  66.7  0.278  0.417 0.139 15  6 yes 1.107  1  3 
       2 52 LYS QB 147 no   95.0  62.4  0.002  0.004 0.001  3  3 no  0.192  0  0 
       2 52 LYS QE 171 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       2 52 LYS QG  60 no   60.0  55.9  0.003  0.005 0.002 13  7 no  0.154  0  0 
       2 53 GLU QB  59 no   85.0  73.7  0.400  0.543 0.143 13  7 no  0.526  0  1 
       2 53 GLU QG  45 no   55.0   6.3  0.001  0.018 0.017 15  8 no  0.387  0  0 
       2 55 GLY QA 128 no  100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       2 56 GLY QA  77 no  100.0 100.0  0.004  0.004 0.000 11  4 no  0.256  0  0 
       2 57 ASN QB 118 no   10.0  47.0  0.003  0.006 0.003  7  7 no  0.087  0  0 
       2 58 TYR QB  22 no   95.0  25.0  0.003  0.012 0.009 18  4 no  0.170  0  0 
       2 60 PRO QB  34 no  100.0  99.8  0.284  0.285 0.001 16  5 no  0.091  0  0 
       2 60 PRO QD 117 no   95.0  99.6  0.487  0.489 0.002  7  4 no  0.137  0  0 
       2 60 PRO QG  42 no  100.0 100.0  0.267  0.268 0.000 15  7 no  0.048  0  0 
       2 62 LEU QB  25 no  100.0  32.5  0.000  0.001 0.001 17  5 no  0.070  0  0 
       2 62 LEU QD   9 no   65.0  24.2  0.099  0.410 0.311 31 18 no  0.864  0 11 
       2 64 GLU QB  68 no   10.0   0.9  0.000  0.019 0.019 12  6 no  0.113  0  0 
       2 64 GLU QG  67 no   30.0  30.9  0.032  0.103 0.071 12  6 no  0.456  0  0 
       2 65 GLN QB  93 no  100.0  99.7  0.027  0.027 0.000 10  5 no  0.026  0  0 
       2 65 GLN QG 124 no   70.0  98.4  0.001  0.001 0.000  6  2 no  0.010  0  0 
       2 66 GLU QB  44 no   55.0  79.2  0.181  0.229 0.048 15  8 no  0.864  0  9 
       2 66 GLU QG 146 no    5.0 100.0  0.000  0.000 0.000  3  3 no  0.000  0  0 
       2 67 VAL QG   8 yes 100.0  97.3  3.859  3.965 0.106 32 16 no  0.217  0  0 
       2 68 TYR QB  17 no  100.0  98.0  0.058  0.059 0.001 21 12 no  0.048  0  0 
       2 70 GLN QB 102 no  100.0 100.0  0.509  0.509 0.000  9  5 no  0.026  0  0 
       2 70 GLN QG  55 no   60.0  66.3  0.103  0.155 0.052 13  5 no  0.735  0  1 
       2 71 VAL QG   2 no   60.0  54.8  0.871  1.589 0.718 40 18 yes 1.719 14 24 
       2 73 ARG QB 162 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       2 73 ARG QG  65 no   90.0   8.0  0.001  0.009 0.009 12  3 no  0.256  0  0 
       2 74 LEU QB  39 no   90.0  76.4  0.022  0.029 0.007 15  4 no  0.619  0  1 
       2 74 LEU QD  12 no   55.0  13.2  0.093  0.705 0.612 28 12 no  0.697  0  1 
       2 75 PHE QB  48 no  100.0 100.0  0.232  0.232 0.000 14  7 no  0.085  0  0 
       2 76 LYS QB  89 no   45.0   0.1  0.000  0.120 0.120 10  3 no  0.703  0  5 
       2 76 LYS QD 170 no  100.0  86.4  0.000  0.000 0.000  1  1 no  0.012  0  0 
       2 77 ASN QB 143 no  100.0   0.0  0.000  0.000 0.000  3  0 no  0.000  0  0 
       2 78 GLN QB  70 no   90.0  85.5  0.022  0.026 0.004 12  7 no  0.411  0  0 
       2 78 GLN QG  86 no   30.0  17.5  0.002  0.011 0.009 11  8 no  0.421  0  0 
       2 79 GLU QG 169 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       2 80 ASP QB 101 no   95.0  12.3  0.007  0.058 0.050  9  5 no  0.735  0  1 
       2 81 LEU QB  31 no  100.0  89.2  2.578  2.891 0.313 17 12 yes 1.377  2  4 
       2 81 LEU QD   5 no  100.0  99.8  8.971  8.992 0.021 38 24 no  0.421  0  0 
       2 82 LEU QB  20 no   40.0  22.9  0.072  0.317 0.244 19  8 no  0.859  0  4 
       2 82 LEU QD   1 no   75.0  54.8  1.933  3.525 1.592 42 27 yes 1.621  5  7 
       2 84 GLU QB  79 no   30.0  28.6  0.036  0.128 0.091 11  6 no  0.098  0  0 
       2 84 GLU QG 157 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       2 85 PHE QB  35 yes  95.0  62.6  0.886  1.414 0.529 16  8 no  0.012  0  0 
       2 86 GLY QA 116 no  100.0   0.0  0.000  0.000 0.000  7  4 no  0.000  0  0 
       2 87 GLN QB 120 no   70.0  57.7  0.011  0.019 0.008  6  0 no  0.210  0  0 
       2 87 GLN QG 154 no   30.0  46.8  0.046  0.098 0.052  2  1 no  0.554  0  2 
       2 88 PHE QB  88 yes  95.0  96.7  0.103  0.107 0.003 10  2 no  0.000  0  0 
       2 89 LEU QB  40 no   80.0  54.3  0.011  0.021 0.010 15  6 no  0.348  0  0 
       2 89 LEU QD  15 no   85.0  94.0  6.411  6.819 0.408 24 14 yes 1.599  3  7 
       2 90 PRO QB  94 no   30.0  94.3  0.034  0.036 0.002 10  6 no  0.162  0  0 
       2 90 PRO QD  58 yes 100.0  96.8  0.131  0.135 0.004 13  6 no  0.146  0  0 
       2 90 PRO QG 168 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       2 91 ASP QB 119 no    5.0 100.0  0.006  0.006 0.000  6  0 no  0.000  0  0 
       2 93 ASN QB 109 no   10.0  75.0  0.003  0.004 0.001  8  2 no  0.139  0  0 
    stop_

save_



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