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
488546 2kpk 16558 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kpk


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        127
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      0.8
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   1.778
    _Stereo_assign_list.Total_e_high_states  206.036
    _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 MET QB 127 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1   5 LYS QE 116 no   20.0  92.3  0.014  0.015 0.001  3  2 no 0.113 0 0 
       1   5 LYS QG 101 no   65.0  99.3  0.150  0.151 0.001  5  2 no 0.097 0 0 
       1   6 PRO QB 113 no   15.0 100.0  0.000  0.000 0.000  3  0 no 0.000 0 0 
       1   6 PRO QD 115 no   90.0  98.8  0.062  0.063 0.001  3  2 no 0.069 0 0 
       1   7 PHE QB  88 no  100.0  99.2  0.092  0.093 0.001  6  0 no 0.050 0 0 
       1   8 PHE QB  61 no  100.0 100.0  1.029  1.029 0.000  8  0 no 0.021 0 0 
       1  10 ARG QB  87 no  100.0  99.8  0.019  0.019 0.000  6  0 no 0.020 0 0 
       1  10 ARG QG  40 no  100.0  99.6  3.161  3.175 0.014 10  0 no 0.147 0 0 
       1  11 ASN QB  13 no  100.0  98.7  0.140  0.142 0.002 18  7 no 0.089 0 0 
       1  11 ASN QD  53 no   95.0  93.7  0.115  0.122 0.008  9  6 no 0.195 0 0 
       1  12 PRO QB  86 no  100.0  99.9  1.838  1.840 0.002  6  0 no 0.094 0 0 
       1  12 PRO QG  77 no  100.0  99.3  0.018  0.018 0.000  7  1 no 0.149 0 0 
       1  14 GLU QB  49 no  100.0  98.7  0.058  0.059 0.001  9  2 no 0.067 0 0 
       1  14 GLU QG  15 no  100.0  99.8  1.653  1.656 0.004 17  5 no 0.107 0 0 
       1  15 LEU QB  46 no   35.0  95.2  0.517  0.543 0.026  9  0 no 0.224 0 0 
       1  16 LYS QB  78 no  100.0  98.1  0.017  0.017 0.000  7  2 no 0.124 0 0 
       1  16 LYS QG  41 no  100.0  77.5  0.074  0.095 0.021 10  1 no 0.200 0 0 
       1  17 GLY QA  68 no  100.0  96.5  0.462  0.479 0.017  8  3 no 0.217 0 0 
       1  18 LYS QG  60 no   65.0  83.3  0.102  0.122 0.020  8  0 no 0.249 0 0 
       1  19 PHE QB 112 no  100.0  99.3  0.249  0.251 0.002  3  0 no 0.074 0 0 
       1  20 ILE QG  33 no   75.0  95.9  0.214  0.223 0.009 11  0 no 0.272 0 0 
       1  21 HIS QB  75 no  100.0  99.0  1.581  1.597 0.016  7  0 no 0.162 0 0 
       1  23 LYS QB  74 no  100.0  88.9  0.085  0.095 0.011  7  0 no 0.150 0 0 
       1  24 LEU QB  51 no  100.0 100.0  0.047  0.047 0.000  9  3 no 0.000 0 0 
       1  24 LEU QD   6 no  100.0  99.9  4.936  4.942 0.006 21  9 no 0.113 0 0 
       1  25 ARG QB  73 no  100.0  95.2  0.155  0.162 0.008  7  0 no 0.112 0 0 
       1  26 LYS QB  17 no  100.0  97.0  0.470  0.484 0.015 15  1 no 0.139 0 0 
       1  26 LYS QG  12 no  100.0  99.7  3.262  3.271 0.008 18  2 no 0.093 0 0 
       1  27 SER QB  79 no  100.0  99.8  0.418  0.419 0.001  7  3 no 0.089 0 0 
       1  28 SER QB 126 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1  29 ARG QB 107 no   15.0  42.4  0.000  0.000 0.000  4  0 no 0.030 0 0 
       1  29 ARG QG 123 no   65.0  83.1  0.013  0.015 0.003  2  0 no 0.126 0 0 
       1  30 GLY QA  44 no  100.0  99.2  6.554  6.607 0.053 10  3 no 0.241 0 0 
       1  31 PHE QB  72 no  100.0 100.0  0.006  0.006 0.000  7  0 no 0.088 0 0 
       1  32 GLY QA  82 no   20.0  96.7  0.006  0.007 0.000  7  5 no 0.049 0 0 
       1  33 PHE QB  21 no  100.0  98.5  1.342  1.363 0.021 14  4 no 0.201 0 0 
       1  36 VAL QG  16 no  100.0  99.3  8.487  8.546 0.059 16  7 no 0.282 0 0 
       1  37 GLY QA  29 no  100.0  94.0  0.463  0.492 0.029 12  4 no 0.236 0 0 
       1  39 ASP QB 111 no   45.0  93.9  0.245  0.261 0.016  3  0 no 0.247 0 0 
       1  40 GLU QB  59 no  100.0  99.6  0.711  0.714 0.003  8  0 no 0.060 0 0 
       1  40 GLU QG  39 no  100.0  92.0  0.194  0.211 0.017 10  0 no 0.135 0 0 
       1  41 PRO QB  96 no  100.0  95.9  0.255  0.266 0.011  5  0 no 0.125 0 0 
       1  41 PRO QG  95 no  100.0 100.0  0.951  0.952 0.000  5  0 no 0.046 0 0 
       1  42 ASP QB 106 no  100.0  97.4  0.157  0.161 0.004  4  0 no 0.185 0 0 
       1  43 GLU QB  26 no  100.0  99.3  7.252  7.306 0.055 12  2 no 0.320 0 0 
       1  43 GLU QG 105 no  100.0  99.9  0.725  0.726 0.001  4  0 no 0.072 0 0 
       1  45 LEU QB  62 no   25.0   7.8  0.000  0.000 0.000  8  1 no 0.022 0 0 
       1  45 LEU QD  10 no  100.0  99.7 15.730 15.772 0.042 19  5 no 0.180 0 0 
       1  46 GLN QB 122 no  100.0 100.0  0.015  0.015 0.000  2  0 no 0.163 0 0 
       1  46 GLN QE  38 no  100.0 100.0  2.197  2.197 0.000 11  7 no 0.048 0 0 
       1  46 GLN QG  28 no   95.0  99.2  0.242  0.244 0.002 12  4 no 0.113 0 0 
       1  47 ILE QG  76 no   95.0  99.1  0.001  0.001 0.000  7  1 no 0.049 0 0 
       1  48 LYS QB  25 no  100.0 100.0  0.245  0.245 0.000 12  2 no 0.000 0 0 
       1  49 SER QB  58 no  100.0  98.6  4.616  4.682 0.066  8  0 no 0.291 0 0 
       1  50 LEU QB  42 no  100.0  99.8  1.841  1.844 0.003 10  2 no 0.188 0 0 
       1  50 LEU QD   4 no  100.0  99.9 11.269 11.280 0.011 23  6 no 0.124 0 0 
       1  51 VAL QG  24 no  100.0  99.9  3.556  3.559 0.003 13  5 no 0.103 0 0 
       1  52 LEU QB  67 no   55.0  85.3  0.556  0.652 0.096  8  3 no 0.461 0 0 
       1  52 LEU QD  66 no   90.0  73.0  0.197  0.270 0.073  8  3 no 0.331 0 0 
       1  53 ASP QB  65 no  100.0  98.7  2.297  2.327 0.030  8  2 no 0.170 0 0 
       1  54 GLY QA  92 no   45.0 100.0  0.057  0.057 0.000  6  6 no 0.000 0 0 
       1  55 PRO QB 100 no   95.0 100.0  0.128  0.128 0.000  5  2 no 0.000 0 0 
       1  55 PRO QD  52 no  100.0  99.4  0.989  0.995 0.006  9  5 no 0.103 0 0 
       1  55 PRO QG  31 no  100.0  98.7  1.328  1.346 0.018 12  6 no 0.163 0 0 
       1  58 LEU QB  36 no  100.0  99.2  1.987  2.003 0.016 11  2 no 0.190 0 0 
       1  58 LEU QD  14 no  100.0  99.8  5.830  5.838 0.009 17  5 no 0.088 0 0 
       1  59 ASP QB  35 no   85.0  90.7  0.097  0.107 0.010 11  2 no 0.127 0 0 
       1  61 LYS QB  57 no  100.0  98.9  2.521  2.548 0.027  8  0 no 0.204 0 0 
       1  62 MET QB  64 no    5.0  92.8  0.025  0.027 0.002  8  2 no 0.126 0 0 
       1  63 GLU QB 110 no   20.0  92.7  0.021  0.023 0.002  3  0 no 0.079 0 0 
       1  65 GLY QA  22 no   85.0  76.4  0.006  0.008 0.002 14  7 no 0.156 0 0 
       1  66 ASP QB  30 no   95.0  67.0  0.022  0.034 0.011 12  5 no 0.118 0 0 
       1  67 VAL QG   1 no  100.0  99.8 26.309 26.361 0.052 44 10 no 0.226 0 0 
       1  68 ILE QG  56 no  100.0  99.5  2.152  2.163 0.012  8  0 no 0.131 0 0 
       1  70 SER QB   8 no  100.0  96.9  1.006  1.038 0.032 19  0 no 0.218 0 0 
       1  72 ASN QB  89 no  100.0  96.0  0.360  0.375 0.015  6  1 no 0.178 0 0 
       1  72 ASN QD  23 no   95.0  99.8  0.024  0.024 0.000 13  4 no 0.028 0 0 
       1  73 ASP QB 121 no   45.0  76.4  0.013  0.017 0.004  2  0 no 0.106 0 0 
       1  75 CYS QB  71 no  100.0  97.2  0.229  0.236 0.007  7  0 no 0.130 0 0 
       1  77 LEU QB  48 no  100.0  99.9  3.056  3.059 0.002  9  1 no 0.076 0 0 
       1  77 LEU QD   9 no  100.0  99.9 14.274 14.290 0.016 19  3 no 0.167 0 0 
       1  78 GLY QA  70 yes 100.0 100.0  0.193  0.193 0.000  7  0 no 0.000 0 0 
       1  79 HIS QB   5 no  100.0  99.4  3.098  3.116 0.018 21  5 no 0.129 0 0 
       1  81 HIS QB  20 no  100.0  98.0  1.046  1.067 0.021 14  2 no 0.180 0 0 
       1  83 GLN QB   7 no  100.0  98.9  3.228  3.265 0.037 20  6 no 0.168 0 0 
       1  83 GLN QE 102 no   40.0 100.0  0.021  0.021 0.000  5  3 no 0.000 0 0 
       1  83 GLN QG  19 no    5.0  41.0  0.019  0.046 0.027 14  2 no 0.210 0 0 
       1  84 VAL QG   3 no  100.0 100.0 12.243 12.248 0.005 23  4 no 0.089 0 0 
       1  86 LYS QB  85 no  100.0  99.9  0.814  0.815 0.001  6  0 no 0.032 0 0 
       1  86 LYS QG  55 no   60.0  33.7  0.002  0.006 0.004  8  0 no 0.098 0 0 
       1  87 ILE QG  94 no   65.0  94.1  0.179  0.191 0.011  5  0 no 0.133 0 0 
       1  89 GLN QB  32 no  100.0  96.6  0.494  0.511 0.017 11  0 no 0.177 0 0 
       1  89 GLN QE  98 no   55.0  93.9  0.053  0.056 0.003  5  1 no 0.133 0 0 
       1  89 GLN QG  47 no   55.0  85.7  0.047  0.055 0.008  9  1 no 0.126 0 0 
       1  91 ILE QG  91 no  100.0  97.8  0.377  0.385 0.008  6  2 no 0.111 0 0 
       1  92 PRO QB  97 no  100.0  99.5  0.832  0.836 0.004  5  1 no 0.081 0 0 
       1  92 PRO QD  34 no  100.0  98.4  1.549  1.574 0.025 11  1 no 0.141 0 0 
       1  93 ILE QG  43 no  100.0  97.7  2.023  2.071 0.048 10  3 no 0.228 0 0 
       1  97 VAL QG   2 no  100.0  99.1 11.649 11.749 0.101 31  5 no 0.225 0 0 
       1 101 LEU QB  81 no   75.0  92.1  0.064  0.070 0.006  7  4 no 0.114 0 0 
       1 103 ARG QD  84 no   40.0  36.4  0.011  0.029 0.019  6  0 no 0.328 0 0 
       1 104 GLY QA 120 no  100.0 100.0  0.004  0.004 0.000  2  0 no 0.110 0 0 
       1 105 TYR QB  63 no  100.0 100.0  0.002  0.002 0.000  8  2 no 0.075 0 0 
       1 106 PRO QB 119 no    5.0  87.1  0.002  0.002 0.000  2  0 no 0.044 0 0 
       1 107 LEU QB  80 no  100.0  99.7  1.901  1.908 0.006  7  4 no 0.178 0 0 
       1 107 LEU QD  11 no  100.0  99.7  8.699  8.724 0.025 19 11 no 0.160 0 0 
       1 108 PRO QB 108 no   55.0  94.7  0.031  0.033 0.002  4  1 no 0.078 0 0 
       1 108 PRO QD  18 no   95.0  71.3  0.035  0.049 0.014 15 10 no 0.178 0 0 
       1 108 PRO QG  99 no   25.0  95.6  0.135  0.141 0.006  5  2 no 0.167 0 0 
       1 110 ASP QB  50 no   95.0  95.9  1.385  1.444 0.059  9  3 no 0.341 0 0 
       1 111 PRO QB  93 no  100.0  90.8  0.006  0.007 0.001  5  0 no 0.233 0 0 
       1 111 PRO QD  27 no  100.0  99.5  0.255  0.256 0.001 12  3 no 0.075 0 0 
       1 111 PRO QG 104 no  100.0 100.0  0.032  0.032 0.000  4  0 no 0.266 0 0 
       1 112 ASP QB 103 no   55.0  56.1  0.021  0.037 0.016  4  0 no 0.189 0 0 
       1 113 ASP QB  45 no   45.0  75.8  0.070  0.093 0.022  9  0 no 0.282 0 0 
       1 114 PRO QB  54 no   50.0  74.1  0.513  0.692 0.179  8  0 no 0.373 0 0 
       1 114 PRO QG 118 no  100.0  87.5  0.090  0.103 0.013  2  0 no 0.453 0 0 
       1 115 ASN QB  37 no  100.0  92.9  0.224  0.241 0.017 11  4 no 0.156 0 0 
       1 115 ASN QD  69 no  100.0  96.3  0.262  0.272 0.010  8  4 no 0.191 0 0 
       1 125 LEU QB  90 no  100.0  98.4  0.309  0.314 0.005  6  2 no 0.122 0 0 
       1 125 LEU QD 114 no  100.0 100.0  0.398  0.398 0.000  3  2 no 0.000 0 0 
       1 126 ASP QB  83 no   75.0  99.4  0.446  0.448 0.003  6  0 no 0.146 0 0 
       1 127 LYS QB 125 no    5.0  57.0  0.000  0.000 0.000  1  0 no 0.048 0 0 
       1 128 GLU QB 109 no  100.0   0.0  0.000  0.000 0.000  3  0 no 0.000 0 0 
       1 129 PRO QD 117 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 129 PRO QG 124 no  100.0 100.0  0.002  0.002 0.000  1  0 no 0.114 0 0 
    stop_

save_



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