NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype
412955 2bzm cing 4-filtered-FRED Wattos check stereo assignment distance


data_2bzm


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        181
    _Stereo_assign_list.Swap_count           32
    _Stereo_assign_list.Swap_percentage      17.7
    _Stereo_assign_list.Deassign_count       47
    _Stereo_assign_list.Deassign_percentage  26.0
    _Stereo_assign_list.Model_count          26
    _Stereo_assign_list.Total_e_low_states   63.944
    _Stereo_assign_list.Total_e_high_states  206.946
    _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   4 PHE QB 154 no  100.0 100.0  0.009  0.009 0.000  7  1 no  0.368  0  0 
       1   5 GLY QA  83 no   92.3  82.9  0.826  0.996 0.170 21 10 no  0.985  0  5 
       1   6 LYS QB  88 yes 100.0  97.6  1.062  1.088 0.026 20 11 no  0.396  0  0 
       1   6 LYS QG 116 yes  96.2  99.3  0.282  0.283 0.002 16  5 no  0.138  0  0 
       1   7 CYS QB  58 no   53.8  24.1  0.044  0.184 0.139 24 12 no  0.951  0  5 
       1   8 GLY QA 126 no  100.0  99.0  0.643  0.649 0.007 15  7 no  0.148  0  0 
       1   9 PRO QB  30 yes  96.2  92.9  0.627  0.675 0.048 32 26 no  0.543  0  1 
       1   9 PRO QD  92 no   96.2  74.3  0.006  0.007 0.002 20 15 no  0.246  0  0 
       1   9 PRO QG 134 no  100.0   0.0  0.000  0.000 0.000 13  9 no  0.061  0  0 
       1  10 PRO QB  85 no   53.8  45.7  0.136  0.298 0.162 21 13 no  0.915  0  4 
       1  10 PRO QD  39 no   92.3  99.5  0.019  0.020 0.000 28 21 no  0.615  0  1 
       1  10 PRO QG  14 no   96.2  91.0  0.778  0.855 0.077 38 20 no  0.873  0  1 
       1  11 PRO QB 123 yes  96.2  96.4  0.109  0.113 0.004 16 13 no  0.137  0  0 
       1  11 PRO QD 150 yes 100.0  99.0  0.213  0.215 0.002 10  7 no  0.234  0  0 
       1  11 PRO QG 133 no   30.8  75.3  0.005  0.006 0.002 13  8 no  0.154  0  0 
       1  12 PRO QB  74 no   30.8  99.6  0.018  0.019 0.000 23 17 no  0.046  0  0 
       1  12 PRO QD  75 no    7.7 100.0  0.000  0.000 0.000 23 18 no  0.000  0  0 
       1  13 ILE QG 102 no    3.8  20.0  0.002  0.012 0.009 18  5 no  0.326  0  0 
       1  14 ASP QB 164 no  100.0   0.0  0.000  0.003 0.003  3  3 no  0.195  0  0 
       1  15 ASN QB 106 no   96.2  96.9  1.531  1.580 0.049 18 11 no  0.633  0  2 
       1  15 ASN QD 103 no   69.2  10.4  0.008  0.082 0.073 18  8 no  0.767  0  2 
       1  16 GLY QA  63 no   30.8  73.5  0.008  0.010 0.003 23  6 no  0.195  0  0 
       1  17 ASP QB 148 yes  76.9  73.0  0.130  0.178 0.048 10  5 no  0.583  0  2 
       1  18 ILE QG  57 no   53.8  18.0  0.451  2.504 2.053 24 10 no  0.873  0 11 
       1  20 SER QB 151 no    0.0   0.0  0.000  0.002 0.002  8  0 no  0.094  0  0 
       1  21 PHE QB 153 no    0.0   0.0  0.000  0.019 0.019  8  2 no  0.437  0  0 
       1  22 PRO QB  87 no  100.0  98.3  0.034  0.034 0.001 20 10 no  0.379  0  0 
       1  22 PRO QD 110 no   84.6  28.2  0.006  0.020 0.015 17  8 no  0.277  0  0 
       1  23 LEU QB  89 no   80.8  74.2  0.746  1.006 0.260 20 12 yes 1.079  2  6 
       1  23 LEU QD  21 no   53.8  35.6  1.633  4.587 2.953 34 11 yes 2.226 30 42 
       1  25 VAL QG 100 no   57.7  65.5  2.574  3.929 1.355 18  4 yes 2.184 10 11 
       1  26 TYR QB  33 yes 100.0  97.1  0.425  0.438 0.013 30 16 no  0.543  0  1 
       1  26 TYR QD 171 no    3.8 100.0  0.002  0.002 0.000  1  0 no  0.000  0  0 
       1  28 PRO QB  48 yes  84.6  62.7  0.363  0.578 0.215 27 22 no  0.894  0  3 
       1  28 PRO QD  51 no   88.5  62.2  0.180  0.290 0.110 26 14 yes 1.252  1  2 
       1  28 PRO QG  38 yes 100.0  99.8  0.593  0.594 0.001 28 16 yes 1.105  1  2 
       1  30 SER QB  95 no   76.9  32.3  0.237  0.733 0.496 19  8 no  0.946  0  1 
       1  31 SER QB  53 no   76.9   7.2  0.048  0.664 0.616 25  8 yes 1.476  6 18 
       1  32 VAL QG   4 no   76.9  65.4  2.919  4.465 1.546 51 14 yes 2.112 13 27 
       1  33 GLU QB  72 no   53.8  41.0  0.087  0.212 0.125 23 16 no  0.324  0  0 
       1  33 GLU QG 128 no   53.8  99.6  0.110  0.111 0.000 14  3 no  0.069  0  0 
       1  35 GLN QB 114 no  100.0   0.0  0.000  0.000 0.000 17 11 no  0.000  0  0 
       1  35 GLN QE 146 no   42.3  98.1  0.014  0.014 0.000 10  4 no  0.055  0  0 
       1  36 CYS QB  36 yes  80.8  63.4  0.122  0.192 0.070 29 21 no  0.822  0  3 
       1  37 GLN QB  78 no   34.6   8.4  0.007  0.086 0.079 22 13 no  0.583  0  1 
       1  37 GLN QE 124 no  100.0  77.3  0.001  0.001 0.000 16 14 no  0.092  0  0 
       1  37 GLN QG  62 yes  88.5  98.6  0.172  0.174 0.002 24 17 no  0.137  0  0 
       1  38 ASN QB 105 no   65.4  21.6  0.298  1.381 1.083 18 10 yes 1.183  2 21 
       1  38 ASN QD 149 yes  80.8  32.9  0.178  0.541 0.363 10  6 yes 1.643  4  4 
       1  39 LEU QB  86 no   53.8  34.9  0.024  0.070 0.045 21 14 no  0.633  0  2 
       1  39 LEU QD   5 no   69.2  74.5  1.723  2.313 0.590 51 26 yes 1.301  3 16 
       1  40 TYR QB  76 no   96.2  98.9  0.330  0.334 0.004 22  8 no  0.137  0  0 
       1  40 TYR QD 169 no   19.2  66.3  0.001  0.002 0.001  2  2 no  0.092  0  0 
       1  40 TYR QE 181 no   53.8  99.8  1.402  1.404 0.002  1  1 no  0.208  0  0 
       1  41 GLN QB  41 no   53.8  17.5  0.035  0.200 0.165 28 23 no  0.725  0  8 
       1  41 GLN QE 119 no   34.6  61.5  0.024  0.039 0.015 16  7 no  0.582  0  1 
       1  41 GLN QG 180 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1  42 LEU QB 145 no   65.4  71.2  0.182  0.255 0.074 11  9 no  0.474  0  0 
       1  42 LEU QD   2 no   92.3  95.9  4.516  4.710 0.194 61 34 no  0.911  0  9 
       1  43 GLU QB  46 yes 100.0  99.9  0.297  0.297 0.000 27 15 no  0.090  0  0 
       1  44 GLY QA 143 no   96.2  28.6  0.058  0.204 0.146 11  4 no  0.000  0  0 
       1  45 ASN QB 120 no   69.2  61.1  0.748  1.223 0.475 16  8 yes 1.540  8  8 
       1  45 ASN QD 107 no   69.2  56.1  0.870  1.550 0.680 18 13 yes 1.242  6 12 
       1  46 LYS QB  27 yes 100.0  98.4  2.280  2.316 0.036 33 24 no  0.338  0  0 
       1  46 LYS QD 157 no  100.0  30.1  0.014  0.046 0.032  5  5 no  0.324  0  0 
       1  46 LYS QG  16 no   96.2  51.3  0.055  0.108 0.052 37 27 no  0.914  0  2 
       1  47 ARG QB  52 no   53.8  38.3  0.068  0.177 0.109 26 20 no  0.782  0  6 
       1  47 ARG QG  29 no   46.2  38.5  0.422  1.098 0.676 32 21 yes 1.128  1 23 
       1  48 ILE QG  97 no   65.4  51.7  0.324  0.627 0.302 19 11 no  0.486  0  0 
       1  50 CYS QB 101 no   88.5  98.9  0.410  0.414 0.005 18  5 no  0.295  0  0 
       1  51 ARG QD 158 no   61.5  55.7  0.111  0.200 0.089  4  0 no  0.708  0 12 
       1  51 ARG QG 147 no   69.2  88.0  0.065  0.074 0.009 10  5 no  0.902  0  3 
       1  52 ASN QB 104 yes  96.2  97.0  0.197  0.203 0.006 18 10 no  0.187  0  0 
       1  52 ASN QD 112 no  100.0  88.6  2.156  2.434 0.278 17 10 yes 1.745  1  8 
       1  53 GLY QA 109 no   61.5  24.2  0.060  0.248 0.188 17  7 no  0.985  0  5 
       1  54 GLN QB 121 no   42.3  47.0  0.241  0.513 0.272 16  9 yes 1.316  1 17 
       1  55 TRP QB  45 yes  92.3  98.3  0.540  0.550 0.009 27 14 no  0.234  0  0 
       1  56 SER QB 117 no   46.2  10.2  0.062  0.611 0.549 16  6 yes 1.027  3 11 
       1  57 GLU QB 142 no  100.0   0.0  0.000  0.036 0.036 11  4 no  0.508  0  2 
       1  58 PRO QD  66 no   61.5  58.0  0.248  0.427 0.179 23 12 yes 1.040  3 13 
       1  58 PRO QG  20 no   84.6  50.9  0.455  0.893 0.438 35 26 yes 1.085  3  9 
       1  59 PRO QB  49 no   46.2  33.9  0.021  0.063 0.041 27 26 no  0.312  0  0 
       1  59 PRO QD  81 yes 100.0 100.0  0.141  0.141 0.000 21  8 no  0.000  0  0 
       1  60 LYS QB  84 no   69.2  23.2  0.085  0.365 0.280 21 12 yes 1.074  1 20 
       1  60 LYS QD 179 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1  61 CYS QB  79 no   80.8  66.3  0.672  1.014 0.342 22 14 yes 1.819  2  6 
       1  62 LEU QB  25 no   96.2  57.7  0.186  0.322 0.136 33 18 no  0.725  0  7 
       1  64 PRO QB  90 no   50.0  71.3  0.015  0.020 0.006 20 13 no  0.198  0  0 
       1  64 PRO QD 122 no   26.9   9.5  0.027  0.287 0.260 16 10 yes 1.401  3  7 
       1  64 PRO QG  93 no   92.3  82.9  0.065  0.079 0.013 20 16 no  0.612  0  4 
       1  65 CYS QB  26 no   57.7   9.5  0.132  1.392 1.259 33 20 yes 1.623  9 24 
       1  66 VAL QG 152 no   19.2  97.8  0.139  0.142 0.003  8  2 no  0.251  0  0 
       1  67 ILE QG 111 no   53.8   2.8  0.006  0.223 0.217 17 10 no  0.894  0 10 
       1  68 SER QB  64 no    3.8 100.0  0.002  0.002 0.000 23  9 no  0.000  0  0 
       1  69 ARG QG 141 no   84.6  79.2  0.132  0.166 0.035 11  4 no  0.599  0  3 
       1  70 GLU QB 144 no   76.9  80.0  0.089  0.112 0.022 11  5 no  0.317  0  0 
       1  70 GLU QG 168 no   76.9  75.0  0.056  0.074 0.018  2  2 no  0.311  0  0 
       1  71 ILE QG 108 no   61.5  47.7  0.314  0.658 0.345 17  5 yes 1.148  4  7 
       1  72 MET QG  42 no   73.1  13.9  0.322  2.328 2.005 27 12 yes 1.167  2  4 
       1  73 GLU QB  96 yes 100.0  93.8  6.076  6.479 0.403 19  9 no  0.351  0  0 
       1  73 GLU QG 159 no  100.0   0.0  0.000  0.000 0.000  4  1 no  0.000  0  0 
       1  74 ASN QB  65 no  100.0  92.8  1.031  1.110 0.080 23 12 no  0.304  0  0 
       1  74 ASN QD 118 no   69.2  97.9  0.378  0.386 0.008 16  7 no  0.451  0  0 
       1  75 TYR QB  34 yes 100.0  99.2  0.158  0.160 0.001 30 22 no  0.141  0  0 
       1  75 TYR QD 178 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1  75 TYR QE 170 no   80.8 100.0  5.709  5.711 0.002  1  0 no  0.174  0  0 
       1  76 ASN QB  17 no   76.9  87.3  0.519  0.595 0.075 36 20 no  0.782  0  3 
       1  76 ASN QD  32 no   53.8  68.3  0.031  0.046 0.015 30 13 no  0.248  0  0 
       1  77 ILE QG  44 no   30.8   9.3  0.016  0.177 0.160 27 13 no  0.185  0  0 
       1  79 LEU QB  55 yes  92.3  77.4  0.128  0.165 0.037 25 14 no  0.720  0  2 
       1  79 LEU QD   6 no   69.2  33.5  3.680 10.994 7.313 51 34 yes 2.267 24 35 
       1  80 ARG QB 127 no   34.6  26.9  0.049  0.184 0.135 15 10 no  0.484  0  0 
       1  80 ARG QD  80 yes  84.6  14.8  0.138  0.937 0.799 22 15 no  0.678  0  1 
       1  80 ARG QG  68 no   96.2  15.7  0.006  0.036 0.030 23 14 no  0.562  0  2 
       1  81 TRP QB 162 no  100.0   0.0  0.000  0.000 0.000  3  0 no  0.000  0  0 
       1  84 LYS QB  99 yes  84.6  32.0  0.103  0.322 0.219 19 17 no  0.343  0  0 
       1  84 LYS QD 161 no   53.8  12.4  0.012  0.093 0.081  4  3 no  0.620  0  1 
       1  84 LYS QG 135 no   26.9   1.2  0.000  0.012 0.012 13 11 no  0.305  0  0 
       1  85 GLN QG  94 yes  76.9   8.7  0.196  2.244 2.048 19  5 yes 1.886  4  7 
       1  86 LYS QB  61 no   50.0  25.4  0.107  0.421 0.314 24 17 yes 1.298  1  3 
       1  86 LYS QD 177 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1  86 LYS QG 132 no   46.2  60.5  0.019  0.031 0.012 13  7 no  0.512  0  1 
       1  87 LEU QB  43 no   26.9  80.6  0.063  0.078 0.015 27 13 no  0.272  0  0 
       1  87 LEU QD  24 no   65.4  39.6  1.111  2.803 1.692 33 18 yes 1.997  2  8 
       1  88 TYR QB 176 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1  88 TYR QD 160 no  100.0  92.8 22.332 24.071 1.739  4  2 no  0.283  0  0 
       1  88 TYR QE 163 no    3.8  65.1  0.000  0.000 0.000  3  1 no  0.031  0  0 
       1  89 SER QB  31 no   65.4   4.2  0.013  0.309 0.296 31 16 no  0.436  0  0 
       1  90 ARG QB  73 no   57.7  52.8  0.249  0.470 0.222 23 17 no  0.871  0  9 
       1  92 GLY QA  50 no  100.0  95.9  0.680  0.709 0.029 26  5 no  0.292  0  0 
       1  93 GLU QB 175 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1  93 GLU QG 138 no   73.1  95.8  0.006  0.006 0.000 12  8 no  0.079  0  0 
       1  94 SER QB 174 no  100.0  59.3  0.000  0.000 0.000  1  1 no  0.040  0  0 
       1  95 VAL QG  10 yes 100.0  99.9  7.072  7.078 0.006 44 13 no  0.232  0  0 
       1  96 GLU QB  60 no   88.5  69.8  1.044  1.495 0.451 24 15 yes 1.512  4  5 
       1  96 GLU QG  18 yes  80.8  82.6  3.834  4.641 0.807 36 24 yes 1.776  7 13 
       1  97 PHE QB  77 yes  76.9  15.7  0.279  1.774 1.496 22 11 no  0.318  0  0 
       1  97 PHE QD 155 no   19.2  99.2  2.651  2.671 0.021  7  6 no  0.253  0  0 
       1  97 PHE QE 139 yes  80.8  83.8 25.095 29.930 4.835 12  9 yes 3.643 15 15 
       1  98 VAL QG   9 no   80.8  83.2  5.521  6.640 1.119 45 20 yes 1.457  3 10 
       1  99 CYS QB  71 yes  84.6  75.1  1.247  1.661 0.414 23 15 yes 1.287  2  5 
       1 100 LYS QB  13 no   38.5  26.1  0.008  0.032 0.024 39 29 no  0.355  0  0 
       1 100 LYS QD  70 no   88.5  82.5  3.616  4.382 0.766 23 15 yes 1.471  4 12 
       1 100 LYS QE 165 no   30.8  20.6  0.063  0.307 0.244  2  0 yes 1.092  2  7 
       1 100 LYS QG  15 no   73.1  60.7  0.118  0.194 0.076 38 28 no  0.782  0  3 
       1 101 ARG QB  82 no   76.9  46.8  1.259  2.690 1.431 21 10 yes 1.598 17 29 
       1 101 ARG QG  91 no   65.4  65.4  0.269  0.411 0.142 20 14 no  0.915  0  4 
       1 102 GLY QA 140 yes  88.5  95.5  0.163  0.171 0.008 11  1 no  0.252  0  0 
       1 103 TYR QB  12 no   96.2  67.9  0.164  0.241 0.078 41 22 no  0.394  0  0 
       1 104 ARG QB 167 no    3.8 100.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1 104 ARG QD 173 no    3.8 100.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1 104 ARG QG 115 no   34.6  20.6  0.137  0.663 0.527 16  5 yes 1.792  6  9 
       1 105 LEU QB  37 no   73.1  87.8  0.673  0.767 0.094 28 14 no  0.944  0 24 
       1 105 LEU QD   7 no   50.0   1.2  0.040  3.263 3.222 48 17 yes 1.766 38 75 
       1 106 SER QB  56 no   80.8  69.6  0.291  0.417 0.127 24 10 no  0.574  0  4 
       1 107 SER QB 131 yes 100.0  68.0  0.130  0.190 0.061 13  6 no  0.574  0  2 
       1 108 ARG QB 136 no   69.2  60.2  0.311  0.517 0.205 12  2 yes 1.055  1 17 
       1 109 SER QB  35 no   65.4  59.8  0.638  1.066 0.428 29 16 yes 1.577 10 25 
       1 110 HIS QB 130 no  100.0   0.0  0.000  0.000 0.000 13  2 no  0.056  0  0 
       1 112 LEU QB  40 no   76.9  25.1  0.007  0.029 0.022 28 23 no  0.407  0  0 
       1 112 LEU QD   3 no   65.4  33.5  1.172  3.502 2.330 52 27 yes 2.192 28 55 
       1 113 ARG QB  69 no   84.6  76.5  0.020  0.026 0.006 23 15 no  0.407  0  0 
       1 116 CYS QB  19 no   57.7   8.1  0.065  0.798 0.733 36 26 yes 1.387  3 13 
       1 117 TRP QB  59 no   92.3  92.1  0.077  0.083 0.007 24 13 no  0.639  0  1 
       1 118 ASP QB  67 yes  92.3  77.4  1.459  1.885 0.426 23 14 yes 1.696  2  2 
       1 119 GLY QA 125 no  100.0  58.5  0.133  0.227 0.094 15  4 no  0.436  0  0 
       1 120 LYS QB 156 no    0.0   0.0  0.000  0.013 0.013  6  0 no  0.337  0  0 
       1 120 LYS QG 129 no   76.9  11.7  0.017  0.146 0.129 14  8 no  0.894  0  6 
       1 121 LEU QB  22 no   57.7  52.3  0.098  0.187 0.089 33 15 no  0.617  0  9 
       1 121 LEU QD   1 yes  76.9  58.7  1.824  3.106 1.282 74 26 yes 2.005  9 29 
       1 122 GLU QG  98 no   65.4  17.7  0.058  0.330 0.271 19 12 no  0.803  0  3 
       1 123 TYR QB 137 no   53.8  81.7  0.206  0.253 0.046 12  3 no  0.653  0  3 
       1 124 PRO QB  47 no   69.2  72.3  0.225  0.311 0.086 27 19 no  0.250  0  0 
       1 124 PRO QD  23 no   92.3  97.1  0.517  0.533 0.015 33 18 no  0.498  0  0 
       1 124 PRO QG   8 no   69.2  17.1  0.357  2.092 1.735 48 37 no  0.803  0  2 
       1 126 CYS QB  11 no   69.2  93.4  0.824  0.882 0.058 42 28 yes 1.202  3  9 
       1 128 LYS QB  54 no   61.5  12.7  0.018  0.138 0.120 25 14 no  0.855  0  2 
       1 128 LYS QD 166 no   80.8   1.0  0.000  0.026 0.026  2  2 no  0.439  0  0 
       1 128 LYS QG  28 no   50.0   7.3  0.032  0.431 0.399 32 19 yes 1.089  3 16 
       1 129 ARG QB 113 no   46.2  35.2  0.484  1.375 0.891 17 11 yes 1.046  1 15 
       1 129 ARG QG 172 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
    stop_

save_



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