BMRB

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
439580 2k6q RC 15877 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2k6q


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        176
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       19
    _Stereo_assign_list.Deassign_percentage  10.8
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   38.367
    _Stereo_assign_list.Total_e_high_states  184.111
    _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 PRO QD 174 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1   5 GLU QB 173 no 100.0   0.0  0.000  0.018 0.018  2  0 no  0.279  0  0 
       1   5 GLU QG 146 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.022  0  0 
       1   6 LYS QD 145 no   0.0   0.0  0.000  0.879 0.879  4  0 yes 1.074  5 24 
       1   6 LYS QG  91 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.000  0  0 
       1   8 PHE QD 147 no  60.0  56.8  2.875  5.060 2.184  4  1 yes 2.900  6 11 
       1   9 LYS QB  96 no 100.0   0.0  0.000  0.027 0.027  8  4 no  0.486  0  0 
       1   9 LYS QD  70 no 100.0   0.0  0.000  3.894 3.894 10  4 yes 3.032 19 26 
       1   9 LYS QE 144 no  95.0   0.0  0.000  4.584 4.584  4  0 yes 3.297 21 27 
       1   9 LYS QG 143 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  10 GLN QB  43 no 100.0  98.9  5.531  5.591 0.059 12  0 no  0.378  0  0 
       1  11 ARG QB  69 no 100.0   0.0  0.000  0.149 0.149 10  4 no  0.663  0  4 
       1  11 ARG QD  95 no 100.0   0.0  0.000  0.000 0.000  8  4 no  0.000  0  0 
       1  11 ARG QG 104 no 100.0   0.0  0.000  0.008 0.008  6  0 no  0.283  0  0 
       1  12 ARG QB 172 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  12 ARG QD 142 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  13 SER QB 171 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  14 PHE QB 141 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.046  0  0 
       1  15 GLU QB 140 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.064  0  0 
       1  15 GLU QG 139 no 100.0   0.0  0.000  0.006 0.006  4  0 no  0.233  0  0 
       1  16 GLN QB 138 no 100.0   0.0  0.000  0.030 0.030  4  0 no  0.627  0  1 
       1  18 VAL QG  32 no 100.0   0.0  0.000  0.002 0.002 14  0 no  0.134  0  0 
       1  20 ASP QB  90 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.008  0  0 
       1  21 VAL QG  24 no 100.0   0.0  0.000  0.178 0.178 18  8 no  0.797  0  7 
       1  22 ARG QB 112 no 100.0   0.0  0.000  0.000 0.000  6  4 no  0.020  0  0 
       1  22 ARG QD 111 no 100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1  22 ARG QG 137 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.026  0  0 
       1  23 LEU QB  57 no 100.0 100.0  0.647  0.647 0.000 11  5 no  0.025  0  0 
       1  23 LEU QD  20 no 100.0  98.6  1.106  1.121 0.015 19 11 no  0.245  0  0 
       1  24 ILE QG  56 no 100.0  83.1  0.221  0.266 0.045 11  2 no  0.271  0  0 
       1  25 ARG QB  77 no 100.0  99.7  2.260  2.266 0.006  9  0 no  0.260  0  0 
       1  25 ARG QD 170 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  25 ARG QG 136 no 100.0   0.0  0.000  0.008 0.008  4  0 no  0.259  0  0 
       1  26 GLU QG  93 no 100.0   0.0  0.000  0.009 0.009  8  2 no  0.304  0  0 
       1  27 GLN QB  34 no 100.0  97.8  1.750  1.789 0.040 14  3 no  0.289  0  0 
       1  27 GLN QE  59 no 100.0 100.0  0.834  0.834 0.000 11  9 no  0.035  0  0 
       1  27 GLN QG  55 no 100.0  99.0  1.939  1.959 0.020 11  2 no  0.245  0  0 
       1  28 HIS QB   7 no 100.0  99.8  2.110  2.114 0.004 24  9 no  0.142  0  0 
       1  29 PRO QB 135 no 100.0 100.0  0.599  0.599 0.000  4  0 no  0.000  0  0 
       1  29 PRO QD  53 no 100.0 100.0  1.123  1.123 0.000 11  0 no  0.037  0  0 
       1  29 PRO QG  89 no 100.0 100.0  1.211  1.212 0.000  8  0 no  0.036  0  0 
       1  31 LYS QB 110 no 100.0   0.0  0.000  0.000 0.000  6  4 no  0.048  0  0 
       1  31 LYS QD  15 no 100.0  94.9  1.202  1.267 0.065 20  5 no  0.490  0  0 
       1  31 LYS QG  68 no 100.0   0.0  0.000  0.022 0.022 10  4 no  0.179  0  0 
       1  32 ILE QG  67 no 100.0   0.0  0.000  0.000 0.000 10  4 no  0.000  0  0 
       1  33 PRO QB  52 no 100.0  99.8  0.284  0.284 0.000 11  0 no  0.074  0  0 
       1  33 PRO QD  42 no 100.0  73.8  3.419  4.631 1.212 12  0 yes 1.300 16 20 
       1  33 PRO QG 109 no 100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1  34 VAL QG  22 no  90.0   0.0  0.000  1.666 1.666 18  4 yes 1.235 11 34 
       1  35 ILE QG  54 no 100.0  62.5  3.639  5.824 2.185 11  1 yes 3.613  9 13 
       1  36 ILE QG 169 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  37 GLU QB 134 no 100.0   0.0  0.000  0.022 0.022  4  0 no  0.519  0  1 
       1  38 ARG QB 116 no 100.0 100.0  0.556  0.556 0.000  5  0 no  0.000  0  0 
       1  38 ARG QD 149 no 100.0   0.0  0.000  0.000 0.000  4  4 no  0.000  0  0 
       1  38 ARG QG  88 no 100.0 100.0  3.323  3.325 0.002  8  0 no  0.153  0  0 
       1  39 TYR QB  40 no 100.0 100.0  5.610  5.610 0.000 13  3 no  0.034  0  0 
       1  40 LYS QB 133 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.029  0  0 
       1  40 LYS QG  87 no   0.0   0.0  0.000  0.036 0.036  8  0 no  0.366  0  0 
       1  41 GLY QA 168 no 100.0   0.0  0.000  0.003 0.003  2  0 no  0.187  0  0 
       1  42 GLU QB 132 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  42 GLU QG 167 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.013  0  0 
       1  43 LYS QD 166 no   0.0   0.0  0.000  0.022 0.022  2  0 no  0.273  0  0 
       1  44 GLN QB 131 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  44 GLN QG 103 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.009  0  0 
       1  45 LEU QB 108 no 100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1  45 LEU QD  23 no 100.0   0.0  0.000  0.031 0.031 18  8 no  0.396  0  0 
       1  46 PRO QB 165 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  46 PRO QD  71 no 100.0   0.0  0.000  0.001 0.001 10  6 no  0.105  0  0 
       1  46 PRO QG 176 no 100.0   0.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1  47 VAL QG  66 no 100.0   0.0  0.000  0.000 0.000 10  4 no  0.000  0  0 
       1  48 LEU QB 107 no 100.0   0.0  0.000  0.002 0.002  6  4 no  0.223  0  0 
       1  48 LEU QD  12 no  15.0   0.0  0.000  0.427 0.427 22  8 yes 0.624  0 19 
       1  50 LYS QB 164 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  50 LYS QD 130 no 100.0   0.0  0.000  0.018 0.018  4  0 no  0.296  0  0 
       1  50 LYS QG 129 no 100.0   0.0  0.000  0.001 0.001  4  0 no  0.114  0  0 
       1  52 LYS QB 128 no 100.0   0.0  0.000  0.038 0.038  4  0 no  0.401  0  0 
       1  52 LYS QD 163 no 100.0   0.0  0.000  2.248 2.248  2  0 yes 1.709 19 20 
       1  52 LYS QE 102 no  30.0   0.0  0.000  1.287 1.287  6  0 yes 1.160  6 41 
       1  52 LYS QG  86 no 100.0   0.0  0.000  0.618 0.618  8  0 yes 0.787  0 19 
       1  54 LEU QB 113 no 100.0   0.0  0.000  0.000 0.000  6  6 no  0.000  0  0 
       1  54 LEU QD   9 no 100.0   0.0  0.000  0.030 0.030 22  6 no  0.265  0  0 
       1  55 VAL QG  94 no 100.0   0.0  0.000  0.000 0.000  8  4 no  0.000  0  0 
       1  56 PRO QB  25 no 100.0  97.5  2.056  2.108 0.052 16  6 no  0.481  0  0 
       1  56 PRO QD  18 no 100.0  99.7  2.498  2.504 0.007 20  8 no  0.153  0  0 
       1  56 PRO QG  76 no 100.0  93.9  0.271  0.288 0.018  9  0 no  0.275  0  0 
       1  57 ASP QB  14 no 100.0  99.1  3.147  3.176 0.030 20  4 no  0.336  0  0 
       1  58 HIS QB 127 no 100.0   0.0  0.000  0.001 0.001  4  0 no  0.078  0  0 
       1  59 VAL QG  13 no 100.0   0.0  0.000  0.003 0.003 22 10 no  0.093  0  0 
       1  60 ASN QB  41 no 100.0   0.0  0.000  0.001 0.001 12  0 no  0.103  0  0 
       1  60 ASN QD 162 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  61 MET QB  78 no 100.0 100.0  1.628  1.628 0.000  9  2 no  0.048  0  0 
       1  61 MET QG   5 no 100.0  93.9  1.257  1.340 0.082 24  4 no  0.298  0  0 
       1  63 GLU QB  50 no 100.0   0.0  0.000  0.000 0.000 12  4 no  0.028  0  0 
       1  63 GLU QG 161 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.007  0  0 
       1  64 LEU QB  49 no 100.0   0.0  0.000  0.000 0.000 12  4 no  0.053  0  0 
       1  64 LEU QD  65 no 100.0   0.0  0.000  0.000 0.000 10  4 no  0.064  0  0 
       1  65 ILE QG  30 no  50.0   1.8  0.103  5.803 5.700 15  4 yes 2.753 16 43 
       1  66 LYS QB  62 no 100.0  99.6  2.402  2.413 0.010 10  0 no  0.224  0  0 
       1  66 LYS QG  85 no   0.0   0.0  0.000  0.007 0.007  8  0 no  0.318  0  0 
       1  67 ILE QG 126 no 100.0   0.0  0.000  0.003 0.003  4  0 no  0.236  0  0 
       1  68 ILE QG  84 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.000  0  0 
       1  69 ARG QD 125 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.089  0  0 
       1  69 ARG QG  83 no 100.0   0.0  0.000  0.053 0.053  8  0 no  0.543  0  2 
       1  70 ARG QB 101 no   0.0   0.0  0.000  0.029 0.029  6  0 no  0.365  0  0 
       1  70 ARG QG 124 no 100.0   0.0  0.000  0.082 0.082  4  0 no  0.650  0  2 
       1  71 ARG QD  48 no   0.0   0.0  0.000  0.341 0.341 12  4 no  0.069  0  0 
       1  72 LEU QB  36 no 100.0 100.0  0.641  0.641 0.000 14  7 no  0.000  0  0 
       1  72 LEU QD  27 no 100.0   0.0  0.000  0.001 0.001 16  8 no  0.105  0  0 
       1  73 GLN QB 150 no 100.0 100.0  0.581  0.581 0.000  3  0 no  0.000  0  0 
       1  73 GLN QE 160 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  74 LEU QD   1 no 100.0  99.7 17.874 17.926 0.052 55 22 no  0.488  0  0 
       1  75 ASN QB 123 no 100.0   0.0  0.000  0.001 0.001  4  0 no  0.123  0  0 
       1  77 ASN QD 159 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  78 GLN QB  35 no 100.0   0.0  0.000  0.013 0.013 14  6 no  0.279  0  0 
       1  78 GLN QE   8 no 100.0  98.2  1.340  1.364 0.024 23  8 no  0.249  0  0 
       1  78 GLN QG  26 no   0.0   0.0  0.000  0.099 0.099 16  8 no  0.603  0  1 
       1  80 PHE QB  51 no 100.0  99.9  0.921  0.922 0.001 12  5 no  0.060  0  0 
       1  81 PHE QB  31 no 100.0  90.0  0.811  0.901 0.090 15  5 no  0.381  0  0 
       1  82 LEU QB  11 no 100.0  66.9  3.366  5.035 1.669 22  8 yes 1.377 14 26 
       1  82 LEU QD   6 no  10.0   0.0  0.000  1.994 1.994 24  8 yes 1.618  4 54 
       1  83 LEU QB  10 no 100.0  66.1  2.273  3.439 1.165 22  7 yes 1.300 10 28 
       1  83 LEU QD   3 no  20.0   0.0  0.000  0.408 0.408 34 10 no  0.647  0 12 
       1  84 VAL QG  61 no 100.0   0.0  0.000  0.136 0.136 10  0 no  0.554  0  2 
       1  85 ASN QB 106 no 100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1  85 ASN QD  72 no 100.0   0.0  0.000  0.000 0.000 10  8 no  0.026  0  0 
       1  86 GLY QA  58 no 100.0 100.0  1.432  1.432 0.000 11  7 no  0.002  0  0 
       1  87 HIS QB 122 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  89 MET QB 158 no 100.0   0.0  0.000  0.008 0.008  2  0 no  0.112  0  0 
       1  90 VAL QG  82 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.040  0  0 
       1  91 SER QB 157 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.063  0  0 
       1  92 VAL QG  45 no 100.0   0.0  0.000  0.001 0.001 12  2 no  0.057  0  0 
       1  93 SER QB 156 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.016  0  0 
       1  95 PRO QB 100 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.051  0  0 
       1  95 PRO QD  63 no 100.0 100.0  1.554  1.554 0.000 10  2 no  0.027  0  0 
       1  95 PRO QG  98 no 100.0  99.5  1.897  1.907 0.010  7  0 no  0.140  0  0 
       1  96 ILE QG  38 no 100.0  99.9  1.714  1.715 0.002 13  0 no  0.070  0  0 
       1  98 GLU QB 121 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  98 GLU QG 105 no 100.0   0.0  0.000  0.000 0.000  6  2 no  0.033  0  0 
       1  99 VAL QG   2 no 100.0  99.4 29.494 29.666 0.172 35 10 no  0.665  0  1 
       1 100 TYR QB  21 no 100.0 100.0  0.734  0.734 0.000 18  4 no  0.033  0  0 
       1 102 SER QB  92 no  95.0  94.2  0.990  1.051 0.061  8  2 no  0.665  0  1 
       1 103 GLU QB  19 no 100.0  97.8  2.163  2.211 0.048 19  6 no  0.342  0  0 
       1 103 GLU QG 175 no 100.0   0.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1 104 ARG QB  47 no 100.0  99.8  0.983  0.984 0.002 12  4 no  0.117  0  0 
       1 104 ARG QD  46 no 100.0   0.0  0.000  0.000 0.000 12  4 no  0.017  0  0 
       1 104 ARG QG  75 no 100.0  92.3  0.344  0.373 0.029  9  0 no  0.314  0  0 
       1 105 ASP QB  81 no 100.0   0.0  0.000  0.016 0.016  8  0 no  0.247  0  0 
       1 107 ASP QB 155 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 108 GLY QA 148 no 100.0   0.0  0.000  0.000 0.000  4  4 no  0.000  0  0 
       1 109 PHE QB  97 no 100.0  97.0  0.920  0.948 0.028  7  0 no  0.249  0  0 
       1 110 LEU QB  37 no 100.0   0.0  0.000  0.018 0.018 14  8 no  0.000  0  0 
       1 110 LEU QD  17 no 100.0   0.0  0.000  0.352 0.352 20  8 yes 0.990  0 11 
       1 111 TYR QB 115 no 100.0 100.0  0.812  0.812 0.000  5  0 no  0.020  0  0 
       1 112 MET QB  39 no 100.0  65.1  3.081  4.736 1.655 13  2 yes 0.990  0 34 
       1 113 VAL QG   4 no 100.0  97.5 12.314 12.634 0.320 29  5 no  0.583  0  8 
       1 114 TYR QB  33 no 100.0  99.9  0.867  0.867 0.001 14  2 no  0.087  0  0 
       1 116 SER QB  80 no 100.0   0.0  0.000  0.013 0.013  8  0 no  0.297  0  0 
       1 117 GLN QB 154 no 100.0   0.0  0.000  0.024 0.024  2  0 no  0.291  0  0 
       1 117 GLN QE 153 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 117 GLN QG 120 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.002  0  0 
       1 118 GLU QB  74 no 100.0  99.6  0.858  0.862 0.004  9  0 no  0.124  0  0 
       1 118 GLU QG  44 no 100.0  99.9  0.936  0.937 0.001 12  1 no  0.050  0  0 
       1 120 PHE QB 114 no  95.0  92.0  0.716  0.778 0.062  5  0 no  0.531  0  2 
       2   1 MET QG 152 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.037  0  0 
       2   5 ASP QB 119 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       2   6 ASP QB 118 no 100.0   0.0  0.000  0.003 0.003  4  0 no  0.215  0  0 
       2   8 TRP QB  79 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.000  0  0 
       2  10 HIS QB  99 no   0.0   0.0  0.000  0.700 0.700  6  0 yes 1.245  8 13 
       2  11 LEU QB  64 no 100.0   0.0  0.000  0.127 0.127 10  4 no  0.360  0  0 
       2  11 LEU QD  16 no 100.0   0.0  0.000  0.016 0.016 20  6 no  0.222  0  0 
       2  12 SER QB  29 no 100.0  99.7  0.462  0.464 0.001 15  4 no  0.094  0  0 
       2  13 SER QB 117 no 100.0   0.0  0.000  0.009 0.009  4  0 no  0.283  0  0 
       2  14 LYS QB  28 no 100.0  99.9  1.000  1.002 0.001 15  4 no  0.094  0  0 
       2  15 GLU QB  73 no 100.0  98.2  1.065  1.085 0.019  9  0 no  0.327  0  0 
       2  16 VAL QG  60 no 100.0   0.0  0.000  0.484 0.484 10  0 yes 1.185  2 14 
       2  17 ASP QB 151 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
    stop_

save_