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
573870 2ml6 19807 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2ml6


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        175
    _Stereo_assign_list.Swap_count           58
    _Stereo_assign_list.Swap_percentage      33.1
    _Stereo_assign_list.Deassign_count       39
    _Stereo_assign_list.Deassign_percentage  22.3
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   142.736
    _Stereo_assign_list.Total_e_high_states  434.725
    _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 GLY QA 174 no  100.0   0.0  0.000  0.000  0.000  1  0 no  0.000   0   0 
       1   3 GLU QB 145 no   60.0  55.5  0.102  0.183  0.082  4  0 no  0.693   0   2 
       1   4 GLU QB  52 no   85.0  87.8  0.735  0.837  0.102 11  8 no  0.735   0   3 
       1   4 GLU QG  20 yes 100.0  73.1  0.261  0.357  0.096 16 11 no  0.549   0   3 
       1   6 ASP QB  72 yes 100.0  98.0  0.196  0.200  0.004  9  0 no  0.084   0   0 
       1   8 LYS QB 112 yes 100.0  99.6  0.541  0.543  0.002  7  0 no  0.073   0   0 
       1   8 LYS QG  89 yes 100.0  99.8  2.223  2.227  0.004  8  0 no  0.088   0   0 
       1  10 PHE QB  43 no  100.0  99.8  4.315  4.323  0.008 11  0 no  0.098   0   0 
       1  11 LEU QB  76 yes 100.0  99.8  1.158  1.160  0.002  9  1 no  0.082   0   0 
       1  11 LEU QD   9 no   65.0  25.2  1.865  7.405  5.540 25  5 yes 2.193  32  60 
       1  12 GLN QE 175 no  100.0 100.0  0.002  0.002  0.000  1  1 no  0.129   0   0 
       1  12 GLN QG  75 no  100.0  99.7  1.404  1.408  0.004  9  1 no  0.129   0   0 
       1  13 LYS QB  38 no  100.0  99.9  0.861  0.862  0.001 12  2 no  0.072   0   0 
       1  13 LYS QD  80 yes 100.0  98.0  0.198  0.202  0.004  9  2 no  0.081   0   0 
       1  13 LYS QG  88 no   60.0  63.7  0.026  0.040  0.015  8  0 no  0.367   0   0 
       1  14 PHE QB  39 no   95.0  44.9  1.243  2.768  1.525 12  3 no  0.079   0   0 
       1  16 SER QB 173 no  100.0   0.0  0.000  0.000  0.000  1  0 no  0.000   0   0 
       1  17 SER QB 159 no   40.0  52.9  0.053  0.101  0.047  3  0 no  0.664   0   1 
       1  21 GLN QB  25 yes  90.0  51.5  1.422  2.759  1.337 15  6 no  0.633   0   4 
       1  21 GLN QE  16 yes  90.0  88.7  1.351  1.523  0.172 16  4 no  0.995   0   4 
       1  21 GLN QG  37 yes  90.0  15.6  0.260  1.660  1.400 12  2 yes 1.333   1   2 
       1  22 TYR QB 111 no  100.0  99.8  1.368  1.371  0.003  7  0 no  0.086   0   0 
       1  24 ARG QD 169 no   35.0  86.8  0.007  0.008  0.001  2  0 no  0.074   0   0 
       1  24 ARG QG 168 no  100.0   0.0  0.000  0.000  0.000  2  0 no  0.000   0   0 
       1  25 ILE QG  45 yes 100.0  97.7  0.103  0.105  0.002 11  1 no  0.083   0   0 
       1  26 LYS QD  42 no   85.0  84.1  1.268  1.507  0.240 11  0 yes 1.317   2   3 
       1  26 LYS QE  71 no   80.0  79.8  1.095  1.372  0.276  9  0 yes 1.484   2   4 
       1  26 LYS QG 172 no   35.0  31.1  0.039  0.124  0.086  1  0 yes 1.090   1   2 
       1  27 PHE QB  96 yes  95.0  98.8  0.909  0.920  0.011  8  1 no  0.319   0   0 
       1  28 PRO QB  95 yes 100.0  97.8  0.961  0.983  0.021  8  1 no  0.105   0   0 
       1  28 PRO QD 167 yes 100.0  98.5  0.107  0.109  0.002  2  0 no  0.092   0   0 
       1  28 PRO QG 158 yes 100.0  99.7  0.498  0.500  0.002  3  0 no  0.083   0   0 
       1  29 LEU QB  51 no  100.0  94.6  1.060  1.120  0.060 11  5 no  0.644   0   1 
       1  29 LEU QD   5 no   75.0  65.4  9.102 13.915  4.813 32 10 yes 2.579  28  48 
       1  30 LYS QB 134 no  100.0  97.4  0.654  0.672  0.018  5  1 no  0.352   0   0 
       1  30 LYS QG  70 no  100.0  99.9  1.484  1.486  0.002  9  0 no  0.086   0   0 
       1  31 SER QB 157 no   95.0  60.9  0.001  0.002  0.001  3  0 no  0.091   0   0 
       1  32 PRO QB 110 yes 100.0  99.8  1.993  1.997  0.004  7  0 no  0.083   0   0 
       1  33 ILE QG  48 yes 100.0  97.1  1.596  1.643  0.047 11  3 no  0.880   0   1 
       1  35 LEU QB 100 yes  95.0  98.1  2.422  2.468  0.046  8  3 no  0.490   0   0 
       1  35 LEU QD   7 no   45.0   4.3  0.744 17.437 16.694 29 10 yes 2.675  78 110 
       1  36 LEU QB  97 yes 100.0  99.6  0.967  0.971  0.004  8  2 no  0.077   0   0 
       1  37 LYS QB 109 no  100.0  99.5  0.228  0.229  0.001  7  0 no  0.081   0   0 
       1  37 LYS QD  87 no   95.0  99.2  1.061  1.070  0.009  8  0 no  0.105   0   0 
       1  37 LYS QG 108 no   40.0  98.8  0.137  0.139  0.002  7  0 no  0.082   0   0 
       1  38 ASP QB 156 no   60.0  72.1  0.084  0.116  0.032  3  0 no  0.325   0   0 
       1  39 ASP QB 121 no   85.0  99.1  0.693  0.699  0.006  6  0 no  0.086   0   0 
       1  40 GLY QA 137 no  100.0  99.6  2.641  2.651  0.011  5  2 no  0.142   0   0 
       1  41 GLU QB 144 no   60.0   5.1  0.001  0.026  0.024  4  0 no  0.187   0   0 
       1  41 GLU QG 143 no   35.0  73.7  0.004  0.006  0.002  4  0 no  0.083   0   0 
       1  43 GLU QG 131 no   80.0  45.8  0.161  0.352  0.191  5  0 yes 1.311   2   3 
       1  44 GLN QB 124 yes 100.0  99.7  0.217  0.218  0.001  6  1 no  0.068   0   0 
       1  44 GLN QE  29 yes  95.0  90.9  3.844  4.231  0.387 14  5 no  0.101   0   0 
       1  46 PHE QB  61 no  100.0  99.9  0.240  0.240  0.000 10  3 no  0.044   0   0 
       1  47 PRO QG 170 no   50.0  19.1  0.002  0.010  0.008  2  1 no  0.219   0   0 
       1  48 PHE QB  34 no   45.0   5.6  0.147  2.635  2.488 13  7 no  0.880   0   5 
       1  50 ARG QB  82 yes 100.0  92.6  1.374  1.484  0.110  9  4 no  0.085   0   0 
       1  50 ARG QD 148 yes  90.0  67.4  0.117  0.174  0.057  4  3 no  0.776   0   2 
       1  51 GLU QB 155 no   85.0  97.9  0.110  0.112  0.002  3  0 no  0.218   0   0 
       1  51 GLU QG 130 no   90.0  98.0  0.263  0.268  0.005  5  0 no  0.105   0   0 
       1  52 LYS QD  69 yes  80.0  72.8  0.149  0.205  0.056  9  0 no  0.730   0   2 
       1  52 LYS QE  60 no   85.0  93.3  1.123  1.203  0.081 10  3 yes 1.153   1   1 
       1  52 LYS QG  74 no   85.0  99.0  0.227  0.230  0.002  9  1 no  0.083   0   0 
       1  55 LEU QB  79 no  100.0  99.9  1.511  1.512  0.001  9  2 no  0.074   0   0 
       1  55 LEU QD   2 no   70.0  43.5 11.571 26.629 15.058 40 16 yes 2.587 103 144 
       1  56 LEU QB 117 no   65.0  40.9  0.313  0.765  0.452  7  3 no  0.048   0   0 
       1  56 LEU QD  18 no   85.0  87.6  7.043  8.035  0.993 16  7 yes 1.487   6  17 
       1  57 ASP QB 129 yes  90.0  89.1  0.465  0.521  0.057  5  0 no  0.659   0   1 
       1  58 GLU QB 128 no   45.0  55.9  0.390  0.697  0.307  5  0 yes 1.178   9  11 
       1  58 GLU QG  86 no   55.0  68.5  0.166  0.243  0.076  8  0 no  0.900   0   6 
       1  61 LEU QD   6 no   65.0  34.7  6.143 17.700 11.557 31 12 yes 2.604 112 192 
       1  62 LYS QB  85 no   95.0  98.2  1.575  1.604  0.029  8  0 no  0.398   0   0 
       1  63 GLU QG  15 yes  90.0  72.0  0.642  0.892  0.250 16  1 yes 1.253   2   5 
       1  64 GLY QA 142 no  100.0 100.0  0.000  0.000  0.000  4  0 no  0.053   0   0 
       1  65 ARG QD  73 no   70.0  85.7  0.430  0.501  0.072  9  1 yes 1.165   2  12 
       1  65 ARG QG 166 no   40.0   7.6  0.019  0.244  0.225  2  0 no  0.927   0   7 
       1  68 GLU QB  27 no  100.0  98.4  2.711  2.756  0.045 14  3 no  0.355   0   0 
       1  68 GLU QG  84 yes  85.0  83.3  0.787  0.945  0.158  8  0 yes 1.023   1   3 
       1  70 GLU QB 154 no  100.0 100.0  0.089  0.089  0.000  3  0 no  0.511   0   1 
       1  70 GLU QG 165 no   70.0 100.0  0.040  0.040  0.000  2  0 no  0.003   0   0 
       1  71 GLY QA 162 no   50.0  29.6  0.097  0.328  0.231  3  2 yes 0.855   0  10 
       1  72 GLY QA  94 no   55.0  77.3  0.148  0.192  0.043  8  1 no  0.467   0   0 
       1  74 TYR QB  31 yes 100.0  99.7  1.598  1.603  0.005 13  0 no  0.094   0   0 
       1  75 ILE QG  23 no   95.0  94.5  2.392  2.530  0.138 15  2 no  0.958   0   3 
       1  76 SER QB 127 no   65.0  72.0  0.249  0.345  0.097  5  0 no  0.704   0   2 
       1  77 HIS QB 113 no   95.0  87.0  0.947  1.088  0.142  7  1 no  0.094   0   0 
       1  78 PHE QB 126 no   60.0  61.4  0.141  0.229  0.088  5  0 yes 0.638   0  12 
       1  80 VAL QG  11 no   45.0  41.0  4.140 10.086  5.946 22  6 yes 1.854  30  63 
       1  81 ASN QB  65 yes  90.0  27.5  0.110  0.399  0.289 10  4 no  0.436   0   0 
       1  81 ASN QD 147 no  100.0  97.2  0.096  0.099  0.003  4  2 no  0.436   0   0 
       1  83 PRO QB 171 yes 100.0  99.9  0.259  0.259  0.000  1  0 no  0.048   0   0 
       1  83 PRO QD 107 no  100.0  99.8  0.579  0.580  0.001  7  0 no  0.091   0   0 
       1  85 HIS QB  44 yes  95.0  90.2  0.984  1.092  0.107 11  1 no  0.329   0   0 
       1  86 LYS QB 115 yes 100.0  99.9  3.321  3.325  0.004  7  2 no  0.102   0   0 
       1  86 LYS QD 153 no   35.0 100.0  0.131  0.131  0.000  3  0 no  0.000   0   0 
       1  86 LYS QE 120 no   70.0  78.3  1.085  1.385  0.300  6  0 yes 1.256   2   7 
       1  86 LYS QG  22 no  100.0  93.2  3.383  3.631  0.248 15  1 no  0.084   0   0 
       1  87 GLU QB 161 yes  85.0  58.7  0.755  1.288  0.532  3  2 no  0.000   0   0 
       1  87 GLU QG  58 yes  95.0  85.5  1.406  1.644  0.238 10  2 yes 1.259   2   2 
       1  88 PHE QB  64 yes 100.0  10.6  0.369  3.475  3.106 10  4 no  0.000   0   0 
       1  89 GLU QB 119 no   45.0  19.3  0.005  0.027  0.022  6  0 no  0.360   0   0 
       1  89 GLU QG  57 no   95.0  94.7  0.444  0.469  0.025 10  2 no  0.569   0   1 
       1  91 GLY QA  54 no  100.0  97.9  0.396  0.404  0.009 10  0 no  0.096   0   0 
       1  92 TYR QB  99 yes 100.0  99.5  0.481  0.484  0.002  8  3 no  0.000   0   0 
       1  93 ASP QB  55 no   80.0  98.1  0.656  0.669  0.013 10  1 no  0.330   0   0 
       1  94 GLU QB 152 yes  95.0  93.7  0.551  0.588  0.037  3  0 no  0.725   0   1 
       1  95 SER QB  63 no   80.0  37.9  0.703  1.855  1.152 10  4 yes 2.198   3   9 
       1  96 GLU QB 116 no   55.0   8.3  0.131  1.579  1.448  7  3 yes 1.409   9  12 
       1  96 GLU QG 164 no   75.0  65.1  0.107  0.165  0.058  2  0 no  0.655   0   1 
       1  97 PRO QB 106 yes 100.0  99.3  0.499  0.503  0.004  7  0 no  0.086   0   0 
       1  97 PRO QD 146 no  100.0  99.7  0.549  0.550  0.002  4  2 no  0.000   0   0 
       1  98 SER QB 141 yes  75.0  57.1  0.232  0.406  0.174  4  0 yes 1.209   2   3 
       1  99 LEU QB 136 no  100.0 100.0  0.066  0.066  0.000  5  2 no  0.821   0   1 
       1  99 LEU QD  10 no   65.0  60.5 10.390 17.186  6.796 24  9 yes 3.009  98 147 
       1 100 ARG QB  33 yes  95.0  94.8  0.257  0.271  0.014 13  6 no  0.273   0   0 
       1 100 ARG QD 103 no   70.0  43.8  0.303  0.692  0.389  8  5 yes 1.313   2   7 
       1 100 ARG QG  93 yes 100.0  99.5  0.380  0.382  0.002  8  1 no  0.075   0   0 
       1 101 VAL QG   8 yes  85.0  90.8 10.037 11.053  1.016 26  6 yes 1.347   6  12 
       1 102 VAL QG  13 yes 100.0  96.9 17.351 17.901  0.550 18  7 yes 1.442   2   4 
       1 103 PHE QB  59 yes  80.0  12.8  0.243  1.896  1.653 10  3 no  0.071   0   0 
       1 104 GLU QB 118 yes 100.0  99.8  0.510  0.511  0.001  6  0 no  0.084   0   0 
       1 104 GLU QG  32 no   90.0  59.5  0.065  0.110  0.045 13  2 no  0.727   0   1 
       1 105 LEU QB  12 yes  95.0  97.2  0.204  0.209  0.006 18  4 no  0.140   0   0 
       1 105 LEU QD   1 no   95.0  89.0 10.655 11.973  1.318 42 15 yes 1.610   5   8 
       1 107 ASP QB  53 yes 100.0  98.6  0.366  0.372  0.005 10  0 no  0.094   0   0 
       1 108 GLY QA  26 yes 100.0  96.4  1.199  1.244  0.045 15 10 no  0.549   0   3 
       1 109 LYS QB 151 yes  75.0  84.7  0.104  0.123  0.019  3  0 no  0.438   0   0 
       1 109 LYS QG 105 no   45.0   9.7  0.012  0.118  0.107  7  0 no  0.592   0   5 
       1 110 TRP QB 104 yes 100.0 100.0  0.328  0.328  0.000  7  0 no  0.000   0   0 
       1 112 VAL QG  35 yes 100.0  99.6  4.085  4.101  0.016 12  1 no  0.088   0   0 
       1 114 ASP QB  47 no   85.0  95.7  0.714  0.746  0.032 11  3 no  0.594   0   1 
       1 115 CYS QB  30 no  100.0  95.1  2.902  3.050  0.148 14  6 no  0.079   0   0 
       1 116 TYR QB  81 no   35.0  86.6  0.029  0.033  0.004  9  4 no  0.273   0   0 
       1 117 ASN QB  98 yes  80.0   5.1  0.326  6.427  6.101  8  3 no  0.477   0   0 
       1 117 ASN QD  66 no   70.0  15.5  0.314  2.027  1.714 10  5 no  0.949   0   6 
       1 118 ASP QB 150 no   45.0  55.8  0.003  0.005  0.002  3  0 no  0.122   0   0 
       1 119 TRP QB  92 no  100.0  95.8  0.756  0.789  0.033  8  1 no  0.102   0   0 
       1 120 TYR QB  78 no  100.0  99.9  3.045  3.047  0.003  9  2 no  0.084   0   0 
       1 120 TYR QE  28 no   80.0  75.6 36.914 48.802 11.889 14  5 yes 4.233  32  36 
       1 121 ASN QB 133 no   80.0  94.1  0.064  0.068  0.004  5  1 no  0.344   0   0 
       1 121 ASN QD 114 yes  80.0  74.7  1.506  2.016  0.509  7  2 yes 1.026   1   3 
       1 122 PHE QB 140 no   95.0  93.4  1.020  1.093  0.072  4  0 yes 1.115   1   1 
       1 123 ASP QB 149 no  100.0  86.6  0.004  0.004  0.001  3  0 no  0.189   0   0 
       1 124 LEU QB  50 no   65.0  80.4  1.762  2.191  0.429 11  5 yes 2.148   7  10 
       1 124 LEU QD  19 no   85.0  89.8 10.054 11.195  1.140 16  9 yes 1.596   2   9 
       1 125 PRO QB 139 no  100.0  99.7  0.825  0.827  0.003  4  0 no  0.077   0   0 
       1 125 PRO QD 102 yes 100.0  96.6  3.862  4.000  0.138  8  4 no  0.514   0   1 
       1 125 PRO QG 160 no   30.0  65.2  0.110  0.169  0.059  3  1 no  0.558   0   1 
       1 126 ILE QG  49 no  100.0  64.9  2.726  4.201  1.474 11  5 no  0.115   0   0 
       1 127 ASN QB 123 no  100.0  99.6  1.192  1.198  0.005  6  1 no  0.095   0   0 
       1 127 ASN QD  91 no   45.0  97.0  0.034  0.035  0.001  8  1 no  0.084   0   0 
       1 128 GLU QB 101 yes  95.0  28.0  1.151  4.110  2.959  8  4 no  0.514   0   1 
       1 129 LEU QB  83 no  100.0  99.0  2.828  2.857  0.030  9  5 no  0.456   0   0 
       1 129 LEU QD   4 no   65.0  53.7  7.614 14.172  6.558 33 13 yes 3.909  66 122 
       1 130 GLU QG 122 no  100.0  93.7  0.040  0.043  0.003  6  1 no  0.456   0   0 
       1 131 GLU QB 138 no  100.0  99.5  0.173  0.174  0.001  4  0 no  0.072   0   0 
       1 131 GLU QG 163 no   65.0  18.9  0.038  0.200  0.162  2  0 no  0.750   0   5 
       1 133 ILE QG  56 yes 100.0  56.3  2.943  5.228  2.285 10  2 no  0.080   0   0 
       1 134 GLN QG  41 no   85.0  70.2  0.346  0.492  0.147 11  0 no  0.750   0   6 
       1 136 VAL QG   3 no   55.0  49.4  5.923 11.993  6.069 33  7 yes 4.348  79 148 
       1 137 GLN QE  46 no   85.0  78.9  1.304  1.652  0.349 11  3 no  0.402   0   0 
       1 138 GLU QB  68 no  100.0  99.5  1.894  1.904  0.009  9  0 no  0.087   0   0 
       1 139 GLU QG  21 no   60.0  50.8  0.855  1.684  0.829 15  0 yes 1.395   7  14 
       1 140 ASN QB  77 no  100.0  42.7  0.543  1.271  0.728  9  2 no  0.083   0   0 
       1 140 ASN QD  17 no   50.0   1.2  0.021  1.780  1.759 16  5 no  0.683   0   7 
       1 141 LYS QG  67 no   70.0  96.8  0.480  0.495  0.016  9  0 yes 1.274   6   7 
       1 143 PHE QB  36 yes 100.0  22.5  0.180  0.798  0.618 12  2 no  0.093   0   0 
       1 144 GLU QB 135 yes  90.0  39.9  0.243  0.609  0.366  5  2 no  0.483   0   0 
       1 144 GLU QG  14 no  100.0  76.8  6.156  8.011  1.855 17  2 no  0.458   0   0 
       1 145 GLU QB  62 no  100.0  99.7  3.235  3.243  0.008 10  4 no  0.079   0   0 
       1 145 GLU QG 132 no   95.0  98.0  0.357  0.365  0.007  5  1 no  0.370   0   0 
       1 146 LEU QB  90 no  100.0  99.9  3.212  3.214  0.002  8  1 no  0.079   0   0 
       1 146 LEU QD  24 no   70.0  73.0  6.303  8.633  2.330 15  4 yes 1.850  21  24 
       1 147 HIS QB  40 no  100.0  99.9  2.617  2.620  0.003 11  0 no  0.078   0   0 
       1 148 PRO QD 125 yes 100.0  99.6  0.564  0.566  0.002  5  0 no  0.071   0   0 
    stop_

save_



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