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
560193 2m0m 18811 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2m0m


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       2
    _Stereo_assign_list.Deassign_percentage  1.1
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   11.547
    _Stereo_assign_list.Total_e_high_states  453.095
    _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   1 VAL QG  35 no  60.0  98.7  0.486  0.493 0.007 23  4 no  0.179  0  0 
       1   2 GLY QA 107 no 100.0  97.0  0.182  0.188 0.006 11  1 no  0.140  0  0 
       1   5 VAL QG  33 no 100.0  93.9  0.031  0.033 0.002 23  2 no  0.152  0  0 
       1  11 ARG QB 128 no  90.0  99.4  0.042  0.042 0.000  9  2 no  0.048  0  0 
       1  11 ARG QD 140 no 100.0   0.0  0.000  0.001 0.001  7  3 no  0.048  0  0 
       1  11 ARG QG 134 no  30.0 100.0  0.210  0.210 0.000  9  5 no  0.000  0  0 
       1  12 LEU QD 176 no 100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1  16 GLU QB  57 no   0.0   0.0  0.000  0.015 0.015 18  8 no  0.121  0  0 
       1  16 GLU QG  65 no 100.0   0.0  0.000  0.002 0.002 17  8 no  0.040  0  0 
       1  20 ARG QB 121 no 100.0  11.3  0.002  0.016 0.015 10  2 no  0.166  0  0 
       1  20 ARG QD 132 no 100.0   0.0  0.000  0.005 0.005  9  3 no  0.091  0  0 
       1  20 ARG QG 131 no  90.0 100.0  0.190  0.190 0.000  9  3 no  0.019  0  0 
       1  21 ILE QG 118 no 100.0 100.0  0.045  0.045 0.000 10  0 no  0.243  0  0 
       1  26 SER QB  87 no 100.0 100.0  0.556  0.556 0.000 13  0 no  0.000  0  0 
       1  28 LEU QB  40 no  30.0   4.8  0.000  0.001 0.001 22  8 no  0.049  0  0 
       1  28 LEU QD  11 no 100.0 100.0 16.121 16.123 0.002 35 11 no  0.069  0  0 
       1  29 VAL QG  25 no 100.0  99.7  3.682  3.693 0.011 28  4 no  0.291  0  0 
       1  31 GLY QA 169 no  20.0   9.5  0.000  0.004 0.004  3  0 no  0.146  0  0 
       1  32 GLY QA 168 no  30.0 100.0  0.004  0.004 0.000  3  0 no  0.000  0  0 
       1  33 TYR QB 151 no 100.0   0.0  0.000  0.000 0.000  5  0 no  0.026  0  0 
       1  33 TYR QD 174 no 100.0  98.5  0.749  0.760 0.011  2  0 no  0.148  0  0 
       1  33 TYR QE 167 no 100.0 100.0 20.086 20.091 0.005  3  0 no  0.089  0  0 
       1  34 LEU QB  80 no 100.0   0.0  0.000  0.000 0.000 14  4 no  0.000  0  0 
       1  34 LEU QD 103 no 100.0 100.0  5.509  5.509 0.000 12  5 no  0.031  0  0 
       1  35 ASN QB  97 no 100.0  93.3  0.186  0.200 0.013 12  3 no  0.335  0  0 
       1  35 ASN QD  71 no 100.0  99.3  2.136  2.151 0.015 15  3 no  0.335  0  0 
       1  39 LEU QB  32 no  90.0  23.3  0.000  0.001 0.001 24  6 no  0.069  0  0 
       1  39 LEU QD  55 no 100.0 100.0  6.593  6.595 0.001 18  5 no  0.072  0  0 
       1  40 PRO QB  93 no 100.0   0.0  0.000  0.000 0.000 13  8 no  0.000  0  0 
       1  40 PRO QG  73 no 100.0 100.0  0.517  0.517 0.000 15  7 no  0.000  0  0 
       1  42 VAL QG   8 no 100.0  99.7  7.602  7.623 0.021 43  4 no  0.183  0  0 
       1  43 ILE QG  77 no 100.0  38.0  0.005  0.013 0.008 14  1 no  0.116  0  0 
       1  45 ASP QB  50 no 100.0  98.0  1.922  1.960 0.038 20  4 no  0.158  0  0 
       1  46 LEU QB  29 no 100.0  97.8  1.605  1.640 0.035 25  9 no  0.185  0  0 
       1  46 LEU QD   6 no 100.0  99.9 10.976 10.991 0.014 48 20 no  0.116  0  0 
       1  47 PHE QD 173 no  70.0  71.0  0.039  0.055 0.016  2  0 no  0.272  0  0 
       1  49 GLN QB  91 no 100.0  99.8  0.030  0.030 0.000 13  6 no  0.195  0  0 
       1  49 GLN QE  47 no 100.0  99.1  1.136  1.146 0.010 21 12 no  0.153  0  0 
       1  49 GLN QG  69 no  60.0  96.4  0.240  0.248 0.009 16  7 no  0.153  0  0 
       1  50 VAL QG  23 no 100.0  99.9  2.371  2.374 0.003 30 12 no  0.069  0  0 
       1  51 GLY QA  83 no 100.0  99.9  0.041  0.041 0.000 14  5 no  0.013  0  0 
       1  55 PRO QB 102 no 100.0  99.6  0.281  0.282 0.001 12  4 no  0.047  0  0 
       1  55 PRO QD 124 no 100.0 100.0  0.340  0.340 0.000 10  4 no  0.000  0  0 
       1  56 GLY QA 166 no 100.0   0.0  0.000  0.000 0.000  3  0 no  0.000  0  0 
       1  57 VAL QG  45 no 100.0  99.2  0.949  0.956 0.008 21  3 no  0.114  0  0 
       1  58 SER QB 117 no 100.0 100.0  0.181  0.181 0.000 10  0 no  0.015  0  0 
       1  61 GLU QG 113 no  20.0  90.1  0.069  0.077 0.008 11  3 no  0.114  0  0 
       1  62 VAL QG  15 no 100.0 100.0 12.646 12.646 0.000 33  7 no  0.027  0  0 
       1  63 LEU QB  46 no 100.0 100.0  0.000  0.000 0.000 21  8 no  0.029  0  0 
       1  63 LEU QD  17 no 100.0  98.1  3.583  3.655 0.071 33 15 no  0.257  0  0 
       1  64 ILE QG  75 no 100.0  97.4  0.596  0.612 0.016 14  0 no  0.138  0  0 
       1  65 GLN QE  43 no  90.0  99.9  1.229  1.231 0.001 22 11 no  0.061  0  0 
       1  65 GLN QG  67 no 100.0   7.8  0.000  0.006 0.006 17 11 no  0.173  0  0 
       1  66 VAL QG  19 no  90.0  84.7  0.228  0.269 0.041 32 10 no  0.188  0  0 
       1  67 LEU QB 112 no 100.0  99.9  0.075  0.075 0.000 11  3 no  0.019  0  0 
       1  67 LEU QD  59 no 100.0  99.4  5.318  5.351 0.033 17  3 no  0.227  0  0 
       1  68 LEU QB  89 no 100.0 100.0  0.052  0.052 0.000 13  4 no  0.000  0  0 
       1  68 LEU QD  82 no 100.0  98.6  1.386  1.406 0.020 14  5 no  0.193  0  0 
       1  69 GLU QB 142 no 100.0 100.0  0.044  0.044 0.000  6  0 no  0.000  0  0 
       1  69 GLU QG 111 no  40.0  97.8  0.043  0.044 0.001 11  3 no  0.085  0  0 
       1  70 ILE QG  62 no 100.0  93.1  0.091  0.097 0.007 17  6 no  0.104  0  0 
       1  71 VAL QG  12 no 100.0  99.9 18.788 18.810 0.023 34  6 no  0.145  0  0 
       1  74 LEU QB 101 no 100.0   0.0  0.000  0.028 0.028 12  4 no  0.184  0  0 
       1  74 LEU QD  38 no 100.0 100.0  0.009  0.009 0.000 22  5 no  0.202  0  0 
       1  75 ILE QG  52 no 100.0 100.0  1.622  1.622 0.000 20  5 no  0.053  0  0 
       1  77 ILE QG  54 no 100.0  99.4  0.077  0.077 0.000 18  2 no  0.055  0  0 
       1  78 LEU QB  78 no 100.0  98.0  1.220  1.245 0.025 14  2 no  0.181  0  0 
       1  78 LEU QD  34 no 100.0  94.7  0.591  0.625 0.033 23  3 no  0.224  0  0 
       1  80 SER QB 150 no 100.0  99.9  0.888  0.890 0.001  5  0 no  0.097  0  0 
       1  83 VAL QG  86 no 100.0 100.0  5.674  5.675 0.002 13  0 no  0.136  0  0 
       1  84 GLY QA 155 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  85 GLN QE 165 no  70.0 100.0  0.370  0.370 0.000  3  0 no  0.000  0  0 
       1  86 VAL QG  24 no 100.0  99.6  9.896  9.940 0.044 29  8 no  0.256  0  0 
       1  87 ASP QB 137 no  80.0  97.8  0.836  0.855 0.019  7  0 no  0.175  0  0 
       1  88 PHE QB 152 no 100.0   0.0  0.000  0.000 0.000  5  1 no  0.000  0  0 
       1  88 PHE QD 144 no  90.0  85.5 27.059 31.650 4.592  6  4 yes 2.297 10 10 
       1  90 SER QB 149 no  40.0  99.6  0.017  0.017 0.000  5  0 no  0.021  0  0 
       1  91 VAL QG  18 no 100.0  99.3  6.572  6.621 0.049 32  4 no  0.239  0  0 
       1  92 GLY QA 164 no 100.0   0.0  0.000  0.000 0.000  3  0 no  0.000  0  0 
       1  98 VAL QG  70 no 100.0 100.0  1.040  1.040 0.000 15  1 no  0.000  0  0 
       1  99 GLY QA 125 no 100.0  96.4  0.076  0.079 0.003  9  0 no  0.091  0  0 
       1 100 GLN QE 148 no 100.0 100.0  1.146  1.146 0.000  5  0 no  0.027  0  0 
       1 102 MET QB 138 no 100.0 100.0  1.474  1.474 0.000  7  1 no  0.002  0  0 
       1 102 MET QG 135 no  80.0 100.0  0.490  0.490 0.000  8  1 no  0.036  0  0 
       1 103 GLN QE  94 no  90.0  99.7  0.062  0.062 0.000 12  2 no  0.024  0  0 
       1 104 VAL QG   4 no 100.0  99.6  7.082  7.112 0.030 49 13 no  0.213  0  0 
       1 105 VAL QG   1 no 100.0  99.6 12.335 12.388 0.052 52 11 no  0.257  0  0 
       1 107 GLY QA 172 no  80.0  99.7  0.005  0.005 0.000  2  0 no  0.012  0  0 
       2   1 VAL QG  27 no 100.0  99.3  2.031  2.045 0.014 25  4 no  0.200  0  0 
       2   2 GLY QA 106 no  90.0  99.7  0.217  0.218 0.001 11  1 no  0.052  0  0 
       2   5 VAL QG  26 no 100.0  74.7  0.017  0.023 0.006 25  3 no  0.120  0  0 
       2  11 ARG QB 127 no  90.0  88.2  0.037  0.042 0.005  9  2 no  0.222  0  0 
       2  11 ARG QD 139 no 100.0   0.0  0.000  0.001 0.001  7  3 no  0.065  0  0 
       2  11 ARG QG 133 no  20.0 100.0  0.059  0.059 0.000  9  5 no  0.011  0  0 
       2  12 LEU QD 175 no 100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       2  16 GLU QB  56 no 100.0   0.0  0.000  0.005 0.005 18  8 no  0.063  0  0 
       2  16 GLU QG  64 no 100.0   0.0  0.000  0.000 0.000 17  8 no  0.020  0  0 
       2  20 ARG QB 120 no 100.0   0.1  0.000  0.016 0.016 10  2 no  0.154  0  0 
       2  20 ARG QD 130 no 100.0   0.0  0.000  0.003 0.003  9  3 no  0.126  0  0 
       2  20 ARG QG 129 no 100.0 100.0  0.201  0.201 0.000  9  3 no  0.000  0  0 
       2  21 ILE QG 116 no 100.0 100.0  0.035  0.035 0.000 10  0 no  0.204  0  0 
       2  26 SER QB  85 no 100.0 100.0  0.483  0.483 0.000 13  0 no  0.000  0  0 
       2  28 LEU QB  39 no  10.0  39.8  0.002  0.004 0.002 22  8 no  0.063  0  0 
       2  28 LEU QD  13 no 100.0 100.0 16.183 16.185 0.002 34 11 no  0.087  0  0 
       2  29 VAL QG  16 no 100.0  75.5 14.052 18.621 4.569 33  8 yes 2.576 10 10 
       2  31 GLY QA 163 no  80.0  39.5  0.001  0.003 0.002  3  0 no  0.107  0  0 
       2  32 GLY QA 162 no  20.0 100.0  0.005  0.005 0.000  3  0 no  0.000  0  0 
       2  33 TYR QB 147 no 100.0   0.0  0.000  0.001 0.001  5  0 no  0.036  0  0 
       2  33 TYR QD 161 no 100.0  97.4  0.952  0.977 0.025  3  0 no  0.317  0  0 
       2  33 TYR QE 160 no 100.0  99.9 19.922 19.935 0.013  3  0 no  0.240  0  0 
       2  34 LEU QB  79 no 100.0   0.0  0.000  0.000 0.000 14  4 no  0.000  0  0 
       2  34 LEU QD 114 no 100.0 100.0  5.559  5.559 0.000 11  4 no  0.024  0  0 
       2  35 ASN QB  96 no 100.0  93.7  0.194  0.207 0.013 12  3 no  0.332  0  0 
       2  35 ASN QD  95 no 100.0  98.1  0.688  0.701 0.013 12  3 no  0.332  0  0 
       2  39 LEU QB  31 no 100.0  34.7  0.001  0.002 0.001 24  6 no  0.087  0  0 
       2  39 LEU QD  60 no 100.0 100.0  6.546  6.547 0.001 17  5 no  0.060  0  0 
       2  40 PRO QB  92 no 100.0   0.0  0.000  0.000 0.000 13  8 no  0.000  0  0 
       2  40 PRO QG  72 no 100.0 100.0  0.514  0.514 0.000 15  7 no  0.000  0  0 
       2  42 VAL QG   7 no 100.0  99.8  6.979  6.992 0.012 43  4 no  0.133  0  0 
       2  43 ILE QG  76 no 100.0  54.6  0.011  0.021 0.009 14  1 no  0.146  0  0 
       2  45 ASP QB  49 no 100.0  97.0  1.937  1.996 0.059 20  4 no  0.242  0  0 
       2  46 LEU QB  28 no 100.0  97.8  1.535  1.570 0.035 25  9 no  0.186  0  0 
       2  46 LEU QD   5 no 100.0  99.9 11.290 11.298 0.008 48 20 no  0.104  0  0 
       2  47 PHE QD 171 no  80.0  90.8  0.077  0.085 0.008  2  0 no  0.276  0  0 
       2  49 GLN QB  90 no 100.0  99.5  0.023  0.023 0.000 13  6 no  0.190  0  0 
       2  49 GLN QE  53 no 100.0  93.1  1.135  1.220 0.084 20 13 no  0.493  0  0 
       2  49 GLN QG  63 no  60.0  78.1  0.293  0.375 0.082 17  8 no  0.493  0  0 
       2  50 VAL QG  22 no 100.0  99.9  2.850  2.852 0.002 30 12 no  0.082  0  0 
       2  51 GLY QA  81 no 100.0  99.9  0.047  0.047 0.000 14  5 no  0.021  0  0 
       2  55 PRO QB 100 no 100.0  99.7  0.279  0.280 0.001 12  4 no  0.043  0  0 
       2  55 PRO QD 123 no 100.0 100.0  0.326  0.326 0.000 10  4 no  0.000  0  0 
       2  56 GLY QA 159 no 100.0   0.0  0.000  0.000 0.000  3  0 no  0.000  0  0 
       2  57 VAL QG  44 no 100.0  99.1  0.833  0.841 0.007 21  3 no  0.104  0  0 
       2  58 SER QB 115 no 100.0 100.0  0.179  0.179 0.000 10  0 no  0.017  0  0 
       2  61 GLU QG 110 no  90.0  35.7  0.003  0.007 0.005 11  3 no  0.104  0  0 
       2  62 VAL QG  14 no 100.0 100.0 13.330 13.331 0.001 33  7 no  0.052  0  0 
       2  63 LEU QB  41 no 100.0   0.0  0.000  0.000 0.000 22  9 no  0.000  0  0 
       2  63 LEU QD  21 no  80.0  17.6  0.026  0.146 0.120 30 12 no  0.271  0  0 
       2  64 ILE QG  74 no 100.0  97.3  0.532  0.547 0.015 14  0 no  0.144  0  0 
       2  65 GLN QE  42 no 100.0  99.8  1.360  1.364 0.003 22 11 no  0.094  0  0 
       2  65 GLN QG  66 no 100.0   1.6  0.000  0.003 0.003 17 11 no  0.169  0  0 
       2  66 VAL QG  20 no  90.0  91.3  0.224  0.246 0.021 30 10 no  0.146  0  0 
       2  67 LEU QB 109 no 100.0  99.9  0.082  0.082 0.000 11  3 no  0.032  0  0 
       2  67 LEU QD  58 no 100.0  99.5  5.544  5.573 0.029 17  3 no  0.187  0  0 
       2  68 LEU QB  88 no 100.0 100.0  0.049  0.049 0.000 13  4 no  0.003  0  0 
       2  68 LEU QD  99 no 100.0  99.8  1.222  1.225 0.002 12  4 no  0.157  0  0 
       2  69 GLU QB 141 no 100.0 100.0  0.043  0.043 0.000  6  0 no  0.000  0  0 
       2  69 GLU QG 108 no  60.0  97.9  0.103  0.105 0.002 11  3 no  0.101  0  0 
       2  70 ILE QG  61 no 100.0  96.8  0.095  0.098 0.003 17  6 no  0.093  0  0 
       2  71 VAL QG  10 no 100.0  99.8 18.441 18.473 0.032 36  7 no  0.188  0  0 
       2  74 LEU QB  98 no 100.0   0.0  0.000  0.028 0.028 12  4 no  0.185  0  0 
       2  74 LEU QD  37 no 100.0 100.0  0.017  0.017 0.000 22  5 no  0.234  0  0 
       2  75 ILE QG  51 no 100.0 100.0  1.588  1.589 0.000 20  5 no  0.060  0  0 
       2  77 ILE QG  48 no 100.0  97.5  0.065  0.067 0.002 20  4 no  0.102  0  0 
       2  78 LEU QB  68 no 100.0  97.7  1.428  1.461 0.033 16  3 no  0.181  0  0 
       2  78 LEU QD  36 no 100.0  94.9  0.678  0.715 0.037 22  2 no  0.215  0  0 
       2  80 SER QB 119 no 100.0  99.1  0.762  0.768 0.007 10  2 no  0.129  0  0 
       2  83 VAL QG  84 no 100.0  99.8  6.847  6.862 0.015 13  0 no  0.237  0  0 
       2  84 GLY QA 154 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       2  85 GLN QE 158 no  70.0 100.0  0.329  0.329 0.000  3  0 no  0.001  0  0 
       2  86 VAL QG  30 no 100.0  99.1 10.739 10.838 0.099 24  2 no  0.461  0  0 
       2  87 ASP QB 136 no  80.0  96.1  0.712  0.741 0.029  7  0 no  0.279  0  0 
       2  88 PHE QB 156 no 100.0   0.0  0.000  0.000 0.000  4  1 no  0.000  0  0 
       2  88 PHE QD 143 no 100.0  99.0 32.681 33.016 0.335  6  3 no  0.630  0  2 
       2  90 SER QB 146 no  50.0  95.8  0.031  0.032 0.001  5  0 no  0.105  0  0 
       2  91 VAL QG   9 no 100.0  98.8 18.872 19.092 0.220 40  4 no  0.334  0  0 
       2  92 GLY QA 157 no 100.0   0.0  0.000  0.000 0.000  3  0 no  0.000  0  0 
       2  98 VAL QG 105 no 100.0 100.0  0.944  0.944 0.000 11  0 no  0.000  0  0 
       2  99 GLY QA 104 no 100.0  98.7  0.065  0.066 0.001 11  0 no  0.045  0  0 
       2 100 GLN QE 153 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.044  0  0 
       2 102 MET QB 122 no 100.0  98.8  1.477  1.494 0.017 10  3 no  0.193  0  0 
       2 102 MET QG 126 no  80.0 100.0  0.457  0.457 0.000  9  1 no  0.018  0  0 
       2 103 GLN QE 145 no  20.0 100.0  0.001  0.001 0.000  5  0 no  0.002  0  0 
       2 104 VAL QG   3 no 100.0  99.3  7.164  7.212 0.048 49 13 no  0.245  0  0 
       2 105 VAL QG   2 no 100.0  99.6 12.410 12.460 0.050 50  9 no  0.266  0  0 
       2 107 GLY QA 170 no  80.0 100.0  0.005  0.005 0.000  2  0 no  0.001  0  0 
    stop_

save_



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