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
523376 2lj6 17283 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2lj6


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        174
    _Stereo_assign_list.Swap_count           34
    _Stereo_assign_list.Swap_percentage      19.5
    _Stereo_assign_list.Deassign_count       71
    _Stereo_assign_list.Deassign_percentage  40.8
    _Stereo_assign_list.Model_count          15
    _Stereo_assign_list.Total_e_low_states   166.632
    _Stereo_assign_list.Total_e_high_states  389.869
    _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  33 GLY QA 104 no  100.0  72.6  0.643  0.885 0.242  5  2 no  0.228  0  0 
       1  34 LEU QB  45 no   93.3  91.1  0.100  0.110 0.010 10  5 no  0.022  0  0 
       1  34 LEU QD  53 no   93.3  92.1  2.973  3.228 0.255  9  3 yes 1.793  1  2 
       1  35 LEU QB 103 yes 100.0  99.3  0.772  0.777 0.005  5  2 no  0.142  0  0 
       1  35 LEU QD  15 no   66.7  32.4  1.993  6.153 4.160 18 10 yes 2.080 13 35 
       1  36 ARG QB  47 no   66.7  23.3  0.230  0.986 0.756 10  7 yes 1.138  5 12 
       1  36 ARG QG 163 no    6.7 100.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1  37 TYR QB  78 no   60.0  22.9  0.063  0.274 0.211  7  4 no  0.548  0  2 
       1  37 TYR QD 169 no  100.0 100.0  0.000  0.000 0.000  1  0 no  0.055  0  0 
       1  37 TYR QE 157 yes  93.3 100.0  5.408  5.410 0.001  2  1 no  0.139  0  0 
       1  38 CYS QB 135 no  100.0   0.0  0.000  0.000 0.000  3  1 no  0.000  0  0 
       1  39 VAL QG   5 no   60.0  40.1  4.549 11.357 6.808 27 11 yes 4.158 34 66 
       1  40 GLN QB 168 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1  40 GLN QG 174 no   33.3  10.1  0.010  0.102 0.092  1  1 no  0.509  0  1 
       1  41 LYS QB 156 no   60.0  34.3  0.916  2.671 1.755  2  1 no  0.619  0  1 
       1  43 ASP QB 155 no  100.0   0.0  0.000  0.000 0.000  2  1 no  0.000  0  0 
       1  45 SER QB 162 no   33.3  99.4  0.021  0.021 0.000  2  2 no  0.000  0  0 
       1  49 TYR QB 161 no   60.0   3.2  0.001  0.030 0.029  2  2 no  0.071  0  0 
       1  49 TYR QD 134 no   66.7  69.9  4.590  6.565 1.975  3  1 yes 2.588 14 17 
       1  50 ASP QB 126 no   40.0  11.1  0.152  1.368 1.216  4  3 yes 2.028  4  5 
       1  51 PHE QB  52 no   73.3  45.0  0.613  1.362 0.749  9  3 yes 1.835  5  6 
       1  51 PHE QD 160 no   20.0   8.9  0.028  0.319 0.291  2  2 no  0.000  0  0 
       1  51 PHE QE 140 no   66.7  43.4  1.153  2.660 1.507  3  3 yes 1.583  6 10 
       1  52 ARG QD 146 no   33.3  39.7  0.077  0.194 0.117  2  0 no  0.724  0  4 
       1  53 LEU QB 154 no  100.0   0.0  0.000  0.000 0.000  2  1 no  0.000  0  0 
       1  53 LEU QD   8 no   60.0  21.4  1.499  6.992 5.493 25 16 yes 1.917 16 37 
       1  54 GLU QB  56 no   73.3  69.7  4.889  7.015 2.126  9  6 yes 2.183 11 18 
       1  54 GLU QG  91 no   66.7  80.6  0.262  0.325 0.063  6  3 yes 1.142  2  3 
       1  55 LEU QB 133 no  100.0   0.0  0.000  0.000 0.000  3  1 no  0.000  0  0 
       1  55 LEU QD  13 no   46.7   5.4  0.397  7.342 6.945 19 10 yes 3.149 31 44 
       1  56 ASP QB  58 no   60.0  61.8  0.507  0.820 0.313  8  0 yes 1.208  1  5 
       1  57 GLY QA  81 yes 100.0  87.8  2.085  2.374 0.289  6  1 yes 1.309  3  3 
       1  59 LEU QB  75 no   60.0  36.6  0.679  1.858 1.179  7  2 yes 1.507  5  6 
       1  59 LEU QD  37 no   53.3  28.0  0.433  1.545 1.112 11  4 yes 1.613  9 19 
       1  60 LYS QB 145 no   20.0 100.0  0.004  0.004 0.000  2  0 no  0.000  0  0 
       1  60 LYS QD 102 no   60.0  22.4  0.150  0.669 0.519  5  2 yes 1.711  3  8 
       1  60 LYS QG 118 no   86.7  82.5  3.435  4.165 0.729  4  1 yes 1.732  2  3 
       1  61 SER QB 153 yes 100.0  92.3  0.193  0.209 0.016  2  1 no  0.000  0  0 
       1  62 TRP QB 138 no  100.0  87.1  0.029  0.033 0.004  3  2 no  0.113  0  0 
       1  64 VAL QG 101 no   60.0  53.1  1.223  2.300 1.078  5  2 yes 2.290  7 10 
       1  65 PRO QB  77 no   46.7  28.3  0.136  0.481 0.345  7  4 yes 1.158  1  2 
       1  65 PRO QD 139 yes 100.0  99.9  0.847  0.848 0.001  3  3 no  0.061  0  0 
       1  66 LYS QB 111 yes 100.0  77.6  1.854  2.389 0.535  5  4 no  0.925  0  1 
       1  69 CYS QB 152 no   66.7  27.2  0.080  0.293 0.213  2  1 yes 1.172  1  3 
       1  70 LEU QB 108 no   60.0  80.9  0.602  0.744 0.142  5  3 no  0.665  0  3 
       1  70 LEU QD 173 no   33.3  23.1  0.003  0.011 0.008  1  1 no  0.239  0  0 
       1  71 ASP QB 125 no   46.7  44.9  0.216  0.480 0.265  4  3 no  0.994  0  4 
       1  72 PRO QB  25 no  100.0  97.6  3.121  3.197 0.077 14  6 no  0.196  0  0 
       1  72 PRO QD 159 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1  72 PRO QG 110 yes  80.0  38.1  0.300  0.787 0.487  5  4 yes 1.729  3  4 
       1  74 VAL QG  33 yes  93.3  96.8  5.564  5.747 0.183 12  6 yes 1.116  1  3 
       1  75 LYS QB  76 yes  86.7  37.0  1.304  3.526 2.222  7  4 no  0.137  0  0 
       1  75 LYS QD  87 no   73.3  71.2  1.953  2.745 0.792  6  2 yes 1.467  7  7 
       1  75 LYS QG  48 no   80.0  66.2  1.458  2.203 0.745 10  8 yes 1.757  2  7 
       1  76 ARG QB 167 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1  77 LEU QB  34 yes  93.3  88.6  6.058  6.839 0.782 12  8 yes 1.824  2  3 
       1  77 LEU QD  12 no   60.0  14.2  0.591  4.166 3.575 21 14 yes 2.321 10 29 
       1  79 VAL QG  19 no   60.0  49.2  1.820  3.703 1.882 16  7 yes 2.602  6  8 
       1  80 GLN QB  86 no   66.7  55.6  0.982  1.768 0.786  6  2 yes 1.315  4  8 
       1  81 VAL QG   3 yes  93.3  91.2 10.220 11.207 0.986 30  9 yes 2.186  4  6 
       1  82 GLU QB  71 no   66.7  83.1  0.239  0.288 0.049  7  1 no  0.600  0  1 
       1  82 GLU QG  74 no   60.0  13.8  0.072  0.522 0.450  7  2 no  0.938  0  7 
       1  83 ASP QB 132 no   26.7  72.8  0.086  0.118 0.032  3  1 no  0.600  0  1 
       1  84 HIS QB 166 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1  85 PRO QD 144 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  86 LEU QD  73 no   53.3  24.1  0.105  0.437 0.331  7  2 yes 1.111  1  3 
       1  88 TYR QB 117 no   53.3  21.1  0.007  0.035 0.028  4  1 no  0.232  0  0 
       1  88 TYR QD 137 no  100.0  92.6 17.999 19.435 1.436  3  2 no  0.046  0  0 
       1  90 ASP QB  36 no   46.7  30.8  0.745  2.416 1.671 11  4 yes 1.829 14 22 
       1  91 PHE QB 172 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1  91 PHE QD  85 no   93.3  87.5 12.870 14.711 1.841  6  2 yes 4.087  2  6 
       1  91 PHE QE 171 no   86.7  33.7  0.631  1.872 1.241  1  1 no  0.054  0  0 
       1  92 GLU QB  43 yes  80.0  91.3  0.200  0.220 0.019 10  4 no  0.283  0  0 
       1  92 GLU QG  46 no   53.3   0.2  0.002  1.200 1.198 10  6 yes 1.723  5 16 
       1  93 GLY QA 116 yes  93.3  80.1  0.576  0.719 0.143  4  1 yes 1.397  1  1 
       1  94 SER QB  90 no   60.0  59.4  2.654  4.464 1.811  6  3 yes 1.964  9 16 
       1  95 ILE QG 127 no   60.0  80.5  0.205  0.255 0.050  3  0 no  0.503  0  1 
       1  96 PRO QB  84 yes 100.0  98.3  0.443  0.450 0.008  6  2 no  0.250  0  0 
       1  96 PRO QD 151 yes 100.0  85.9  1.564  1.820 0.257  2  1 no  0.000  0  0 
       1  96 PRO QG 131 yes 100.0  99.9  0.416  0.416 0.000  3  1 no  0.074  0  0 
       1  97 GLN QB  32 no   80.0  47.4  0.376  0.792 0.416 12  6 yes 1.739  3  3 
       1  97 GLN QG 107 no   53.3  67.9  0.179  0.263 0.084  5  3 no  0.784  0  2 
       1  98 GLY QA 130 no   40.0 100.0  0.008  0.008 0.000  3  1 no  0.000  0  0 
       1  99 HIS QB 150 no   60.0  76.8  1.315  1.712 0.397  2  1 yes 1.806  9  9 
       1 100 TYR QB 115 no   86.7  70.0  0.002  0.003 0.001  4  1 no  0.146  0  0 
       1 100 TYR QD 129 no   40.0  94.3  0.202  0.215 0.012  3  1 no  0.365  0  0 
       1 101 GLY QA 143 no   46.7 100.0  0.004  0.004 0.000  2  0 no  0.000  0  0 
       1 103 GLY QA  40 yes  86.7  71.9  0.557  0.775 0.218 10  1 yes 1.689  1  1 
       1 104 ASP QB 128 no   33.3 100.0  0.004  0.004 0.000  3  1 no  0.000  0  0 
       1 105 VAL QG  42 no   60.0  10.2  0.252  2.474 2.222 10  2 yes 2.345  8 18 
       1 106 ILE QG 114 no   86.7  99.5  0.883  0.887 0.004  4  1 no  0.000  0  0 
       1 107 VAL QG  11 no  100.0  73.9  1.892  2.559 0.668 22  9 no  0.558  0  2 
       1 108 TRP QB  83 no   53.3  19.7  0.686  3.488 2.803  6  2 yes 1.278 10 10 
       1 109 ASP QB  66 no   80.0  77.1  3.242  4.205 0.963  8  5 yes 1.240  1  3 
       1 110 ARG QB  89 yes  80.0  53.0  0.321  0.606 0.285  6  3 no  0.647  0  3 
       1 110 ARG QG 142 no   60.0  28.4  0.013  0.047 0.034  2  0 no  0.839  0  1 
       1 111 GLY QA 100 yes 100.0 100.0  1.831  1.831 0.000  5  2 no  0.050  0  0 
       1 113 TRP QB  82 yes 100.0  77.2  0.105  0.136 0.031  6  2 no  0.000  0  0 
       1 115 PRO QB  54 yes 100.0  86.5  2.121  2.451 0.330  9  4 no  0.281  0  0 
       1 115 PRO QD 170 yes 100.0  99.8  0.680  0.682 0.002  1  1 no  0.106  0  0 
       1 116 LEU QB  24 no   60.0  99.9  0.204  0.204 0.000 14  5 no  0.054  0  0 
       1 116 LEU QD  18 no   60.0  47.3  0.774  1.637 0.863 16  5 yes 1.356  7 23 
       1 117 ASP QB  80 no   80.0  84.1  0.136  0.162 0.026  6  1 no  0.502  0  1 
       1 118 ASP QB  30 yes 100.0  66.7  1.235  1.852 0.617 13 10 no  0.271  0  0 
       1 119 PRO QB 122 no   33.3  76.0  0.745  0.979 0.235  4  2 no  0.066  0  0 
       1 119 PRO QD  70 no  100.0  98.5  3.041  3.086 0.045  7  1 no  0.241  0  0 
       1 119 PRO QG 121 no  100.0  82.5  3.302  4.002 0.700  4  2 no  0.139  0  0 
       1 120 ARG QB  16 no   60.0  45.5  2.080  4.575 2.495 18 13 yes 1.854 21 41 
       1 120 ARG QD  68 no   66.7  30.6  0.783  2.557 1.774  8  6 no  0.986  0 14 
       1 121 GLU QB  23 yes 100.0  76.8  3.729  4.857 1.128 16 11 yes 1.808  5  6 
       1 121 GLU QG  17 no   53.3  17.1  0.988  5.790 4.801 18 14 no  0.966  0 10 
       1 122 GLY QA  50 no   73.3  96.1  0.838  0.871 0.034  9  2 no  0.000  0  0 
       1 123 LEU QB   6 yes 100.0  58.7  2.676  4.561 1.885 26 15 yes 1.193  1 14 
       1 123 LEU QD  31 no   60.0  68.3  0.712  1.042 0.331 12  4 yes 1.675  6  7 
       1 124 GLU QB  38 no   73.3  51.2  4.840  9.458 4.618 11  6 yes 1.515  5  8 
       1 124 GLU QG  51 no   66.7  34.5  0.702  2.034 1.332  9  3 yes 1.715  5 18 
       1 125 LYS QB  14 no   66.7  19.6  0.798  4.074 3.276 18 10 yes 2.825 23 36 
       1 125 LYS QD 109 no   33.3  27.4  0.065  0.238 0.173  5  4 no  0.746  0  5 
       1 125 LYS QG  39 no   93.3  97.4  3.551  3.647 0.097 11  7 no  0.403  0  0 
       1 126 GLY QA  69 no  100.0  97.8  0.075  0.076 0.002  7  0 no  0.078  0  0 
       1 127 HIS QB  97 no   53.3  74.9  0.225  0.300 0.075  5  1 no  0.618  0  2 
       1 128 LEU QB  22 no  100.0  99.2  0.379  0.382 0.003 16 10 no  0.086  0  0 
       1 128 LEU QD   1 no   60.0  28.9  3.145 10.868 7.723 59 28 yes 2.109 37 58 
       1 129 SER QB  28 yes  86.7  69.6  0.943  1.355 0.412 13  5 yes 1.252  2  2 
       1 130 PHE QB 113 no  100.0 100.0  0.256  0.256 0.000  4  1 no  0.000  0  0 
       1 130 PHE QD 124 no   53.3  13.8  0.539  3.905 3.366  4  3 yes 1.324  6 16 
       1 130 PHE QE  94 no   53.3  27.6  1.866  6.764 4.898  6  4 yes 3.771  8  8 
       1 132 LEU QB 123 no  100.0 100.0  0.058  0.058 0.000  4  3 no  0.352  0  0 
       1 132 LEU QD   9 no   46.7   9.9  1.093 11.011 9.917 23 14 yes 2.876 41 60 
       1 133 ASP QB  41 no   46.7   7.2  0.060  0.840 0.780 10  2 yes 1.515  6  9 
       1 134 GLY QA  60 no  100.0  99.0  1.212  1.224 0.012  8  1 no  0.215  0  0 
       1 135 GLU QB  64 no   46.7  15.0  0.122  0.817 0.695  8  4 no  0.715  0  3 
       1 135 GLU QG  63 no   40.0  52.8  0.983  1.861 0.878  8  4 yes 1.674  5  8 
       1 136 LYS QB 112 no  100.0   0.0  0.000  0.000 0.000  4  1 no  0.000  0  0 
       1 136 LYS QG  72 no   46.7  40.0  0.265  0.662 0.397  7  2 yes 1.029  1  5 
       1 137 LEU QB  57 yes 100.0  98.8  0.737  0.746 0.009  9  7 no  0.352  0  0 
       1 137 LEU QD  20 no   73.3  17.1  0.176  1.031 0.855 16  8 no  0.860  0 11 
       1 138 SER QB  96 yes  86.7  96.3  0.139  0.144 0.005  5  1 no  0.091  0  0 
       1 139 GLY QA 141 yes 100.0 100.0  0.103  0.103 0.000  2  0 no  0.000  0  0 
       1 140 ARG QB 106 no  100.0   0.0  0.000  0.000 0.000  5  3 no  0.000  0  0 
       1 140 ARG QG 120 no   73.3  95.2  0.270  0.283 0.014  4  2 no  0.433  0  0 
       1 141 TRP QB  99 no  100.0  98.7  0.949  0.962 0.013  5  2 no  0.218  0  0 
       1 142 HIS QB  61 no   40.0  47.5  0.801  1.685 0.884  8  2 no  0.987  0  5 
       1 143 LEU QB  29 no  100.0  77.0  1.797  2.335 0.538 13  9 no  0.357  0  0 
       1 143 LEU QD   7 no   46.7   0.1  0.008  9.392 9.383 25 15 yes 2.439 25 41 
       1 144 ILE QG  27 no  100.0  57.7  2.162  3.747 1.585 13  5 yes 1.328  2  2 
       1 145 ARG QD 149 no   66.7  55.6  0.277  0.498 0.221  2  1 no  0.656  0  2 
       1 145 ARG QG  44 yes 100.0  87.8  1.273  1.449 0.177 10  5 no  0.093  0  0 
       1 147 ASN QB  98 no   93.3  75.1  0.051  0.068 0.017  5  2 no  0.497  0  0 
       1 147 ASN QD  67 yes 100.0  40.9  1.909  4.666 2.757  8  6 no  0.927  0  2 
       1 148 LEU QB 148 no  100.0 100.0  0.006  0.006 0.000  2  1 no  0.208  0  0 
       1 148 LEU QD  93 yes  93.3  97.4  5.491  5.636 0.144  6  4 no  0.927  0  3 
       1 149 ARG QB  88 no  100.0 100.0  0.000  0.000 0.000  6  3 no  0.043  0  0 
       1 149 ARG QD 158 no   13.3  57.1  0.022  0.038 0.016  2  2 no  0.341  0  0 
       1 149 ARG QG 119 no   66.7  86.8  1.542  1.776 0.234  4  2 no  0.834  0  2 
       1 150 GLY QA  92 no   73.3  67.3  0.483  0.718 0.234  6  4 yes 1.118  1  5 
       1 151 LYS QB  21 no   46.7   4.0  0.026  0.656 0.630 16 10 yes 1.205  1 17 
       1 151 LYS QD  65 no   60.0  30.7  0.221  0.719 0.498  8  5 no  0.710  0  8 
       1 151 LYS QG 105 no   73.3  80.4  0.208  0.259 0.051  5  3 no  0.019  0  0 
       1 152 GLN QB  49 yes  86.7  93.7  1.350  1.440 0.090  9  2 no  0.970  0  2 
       1 152 GLN QG  55 no   73.3  54.9  1.289  2.346 1.058  9  6 yes 1.873  5 11 
       1 153 SER QB  59 no   93.3  66.4  0.460  0.692 0.233  8  1 yes 1.172  2  3 
       1 154 GLN QB  10 no   60.0  20.2  0.775  3.838 3.063 23 17 yes 1.939  5 23 
       1 154 GLN QE  35 no   66.7  21.3  0.199  0.932 0.733 12  9 no  0.443  0  0 
       1 154 GLN QG   4 no   73.3  29.5  1.024  3.473 2.449 28 21 yes 1.931 15 21 
       1 155 TRP QB  62 yes 100.0  85.3  4.116  4.828 0.712  8  3 yes 1.580  5  5 
       1 156 PHE QB  79 no   73.3  60.8  1.683  2.765 1.083  7  5 yes 2.186  9 12 
       1 156 PHE QD  95 no  100.0  99.7  3.401  3.412 0.011  5  1 no  0.000  0  0 
       1 157 LEU QB 147 no   46.7  83.7  0.546  0.653 0.106  2  1 no  0.000  0  0 
       1 157 LEU QD  26 no   53.3  36.4  1.084  2.977 1.893 14  9 yes 2.280 10 12 
       1 158 VAL QG   2 no   66.7  60.8 15.400 25.313 9.913 32 17 yes 3.761 34 52 
       1 161 LYS QB 136 no   66.7  32.7  0.159  0.487 0.327  3  2 yes 1.190  1  2 
       1 161 LYS QD 165 no  100.0 100.0  0.002  0.002 0.000  1  0 no  0.162  0  0 
       1 162 ASP QB 164 no   93.3  99.9  0.004  0.004 0.000  1  0 no  0.251  0  0 
    stop_

save_



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