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
381847 1j5n 4869 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1j5n


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        149
    _Stereo_assign_list.Swap_count           55
    _Stereo_assign_list.Swap_percentage      36.9
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  2.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   21.175
    _Stereo_assign_list.Total_e_high_states  229.254
    _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 DG  Q2'  53 no  100.0  99.8  4.554  4.562 0.008 10  2 no  0.100 0  0 
       1  1 DG  Q5' 128 no  100.0  99.1  0.016  0.017 0.000  2  2 no  0.026 0  0 
       1  2 DG  Q2'  88 no  100.0  55.4  0.369  0.666 0.297  6  0 no  0.406 0  0 
       1  2 DG  Q5' 143 yes 100.0 100.0  2.231  2.231 0.000  1  0 no  0.007 0  0 
       1  3 DG  Q2'  87 no  100.0  84.7  1.157  1.366 0.208  6  0 no  0.286 0  0 
       1  3 DG  Q2  125 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  3 DG  Q5' 142 yes 100.0  85.7  0.884  1.032 0.148  1  0 no  0.397 0  0 
       1  4 DG  Q2'  86 no  100.0  75.6  1.110  1.469 0.359  6  0 no  0.434 0  0 
       1  4 DG  Q2  124 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  4 DG  Q5' 123 yes 100.0 100.0  2.103  2.104 0.001  2  0 no  0.126 0  0 
       1  5 DT  Q2' 122 no  100.0  99.2  1.484  1.497 0.013  2  0 no  0.131 0  0 
       1  6 DG  Q2'  85 no  100.0  87.5  1.440  1.645 0.206  6  0 no  0.415 0  0 
       1  6 DG  Q2  121 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1  6 DG  Q5' 141 yes 100.0 100.0  1.349  1.349 0.000  1  0 no  0.037 0  0 
       1  7 DA  Q2'  93 no  100.0  84.8  1.611  1.898 0.288  5  0 no  0.433 0  0 
       1  7 DA  Q6  103 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.036 0  0 
       1  8 DT  Q2'  84 no  100.0  98.6  1.315  1.333 0.018  6  0 no  0.214 0  0 
       1  8 DT  Q5' 140 yes 100.0 100.0  1.442  1.442 0.000  1  0 no  0.000 0  0 
       1  9 DT  Q2' 102 no  100.0  99.5  1.768  1.776 0.009  4  0 no  0.203 0  0 
       1  9 DT  Q5' 149 no   20.0 100.0  0.000  0.000 0.000  1  1 no  0.000 0  0 
       1 10 DG  Q2'  83 no  100.0  95.5  1.512  1.584 0.072  6  0 no  0.297 0  0 
       1 10 DG  Q2  120 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1 10 DG  Q5' 148 no   40.0 100.0  0.001  0.001 0.000  1  1 no  0.000 0  0 
       1 11 DT  Q2'  94 no  100.0  99.3  1.409  1.418 0.009  5  1 no  0.228 0  0 
       1 12 DT  Q2'  71 no  100.0  97.1  1.978  2.038 0.059  8  1 no  0.273 0  0 
       1 13 DC  Q2'  49 no  100.0  89.3  7.865  8.807 0.943 10  0 yes 0.681 0 40 
       1 13 DC  Q4   82 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.000 0  0 
       1 14 DA  Q2'  69 no  100.0  94.3  2.730  2.894 0.165  8  0 no  0.353 0  0 
       1 14 DA  Q6  101 no  100.0   0.0  0.000  0.002 0.002  4  0 no  0.056 0  0 
       1 15 DG  Q2' 100 yes 100.0  59.5  0.337  0.565 0.229  4  0 no  0.411 0  0 
       2  1 DC  Q2'  68 no  100.0  97.5  3.674  3.768 0.094  8  0 no  0.292 0  0 
       2  1 DC  Q4   99 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000 0  0 
       2  1 DC  Q5' 119 yes 100.0  98.7  1.385  1.404 0.019  2  0 no  0.339 0  0 
       2  2 DT  Q2'  81 no  100.0  98.7  1.276  1.292 0.016  6  0 no  0.145 0  0 
       2  2 DT  Q5' 139 yes 100.0  98.3  3.251  3.306 0.056  1  0 no  0.307 0  0 
       2  3 DG  Q2'  98 no  100.0  42.7  0.323  0.757 0.434  4  0 yes 0.611 0 20 
       2  3 DG  Q2  118 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       2  3 DG  Q5' 138 yes 100.0  98.8  3.280  3.322 0.041  1  0 no  0.232 0  0 
       2  4 DA  Q2'  67 no  100.0  98.1  2.587  2.636 0.049  8  0 no  0.253 0  0 
       2  4 DA  Q5' 137 yes 100.0  99.5  3.582  3.600 0.018  1  0 no  0.151 0  0 
       2  4 DA  Q6  117 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       2  5 DA  Q2'  80 no  100.0  90.3  1.496  1.657 0.161  6  0 no  0.405 0  0 
       2  5 DA  Q6  107 no  100.0   0.0  0.000  0.000 0.000  3  0 no  0.000 0  0 
       2  6 DC  Q2' 116 no  100.0 100.0  2.108  2.108 0.000  2  0 no  0.000 0  0 
       2  6 DC  Q4   92 no  100.0  98.6  0.138  0.139 0.002  5  0 no  0.075 0  0 
       2  6 DC  Q5' 136 yes 100.0  99.8  2.103  2.107 0.004  1  0 no  0.198 0  0 
       2  7 DA  Q2' 115 no  100.0 100.0  1.312  1.312 0.000  2  0 no  0.000 0  0 
       2  7 DA  Q5' 135 yes 100.0  99.3  3.644  3.671 0.027  1  0 no  0.215 0  0 
       2  7 DA  Q6  114 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.014 0  0 
       2  8 DA  Q2'  79 no  100.0  93.0  2.346  2.523 0.177  6  0 no  0.375 0  0 
       2  8 DA  Q5' 134 yes 100.0 100.0  1.719  1.719 0.000  1  0 no  0.047 0  0 
       2  8 DA  Q6  106 no  100.0   0.0  0.000  0.000 0.000  3  0 no  0.000 0  0 
       2  9 DT  Q2'  72 no  100.0  99.8  1.308  1.310 0.002  8  2 no  0.098 0  0 
       2  9 DT  Q5' 113 yes 100.0  99.2  0.168  0.169 0.001  2  0 no  0.094 0  0 
       2 10 DC  Q2'  89 no  100.0  97.8  1.268  1.297 0.029  6  2 no  0.313 0  0 
       2 10 DC  Q4  105 no  100.0   0.0  0.000  0.000 0.000  3  0 no  0.028 0  0 
       2 10 DC  Q5' 133 yes 100.0  98.8  1.193  1.207 0.014  1  0 no  0.156 0  0 
       2 11 DA  Q2'  66 no  100.0  94.4  3.185  3.375 0.190  8  0 no  0.409 0  0 
       2 11 DA  Q5' 147 no   85.0  18.6  0.000  0.001 0.001  1  1 no  0.074 0  0 
       2 12 DC  Q2'  48 no  100.0  95.4  5.282  5.538 0.256 10  0 no  0.370 0  0 
       2 12 DC  Q4  112 no  100.0   0.0  0.000  0.001 0.001  2  0 no  0.039 0  0 
       2 12 DC  Q5' 146 yes 100.0  99.9  1.288  1.289 0.001  1  1 no  0.074 0  0 
       2 13 DC  Q2'  58 no  100.0  97.8  7.640  7.813 0.173  9  1 no  0.395 0  0 
       2 13 DC  Q4   97 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000 0  0 
       2 14 DC  Q2'  45 no  100.0  98.4  5.014  5.098 0.084 11  1 no  0.258 0  0 
       2 14 DC  Q4  111 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.031 0  0 
       2 14 DC  Q5' 132 yes 100.0 100.0  2.772  2.772 0.000  1  0 no  0.027 0  0 
       2 15 DC  Q2'  78 no  100.0  84.0  2.265  2.696 0.432  6  0 yes 0.580 0 20 
       2 15 DC  Q5' 110 yes 100.0  94.7  0.951  1.004 0.053  2  0 no  0.237 0  0 
       3  7 PRO QD   95 no  100.0   0.0  0.000  0.000 0.000  5  2 no  0.000 0  0 
       3  7 PRO QG  127 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000 0  0 
       3 10 ARG QB  131 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000 0  0 
       3 17 ASP QB   34 no  100.0   0.0  0.000  0.000 0.000 14  0 no  0.000 0  0 
       3 18 PRO QB   35 yes 100.0  99.5  1.981  1.992 0.011 14  3 no  0.140 0  0 
       3 18 PRO QG  126 no  100.0   0.0  0.000  0.000 0.000  2  1 no  0.000 0  0 
       3 19 ASN QD   52 no   85.0  98.0  0.125  0.128 0.003 10  2 no  0.079 0  0 
       3 21 PRO QB   11 yes 100.0  61.6  3.451  5.603 2.152 31 14 no  0.244 0  0 
       3 21 PRO QD   39 no   15.0 100.0  0.000  0.000 0.000 13  2 no  0.000 0  0 
       3 21 PRO QG   74 no  100.0   0.0  0.000  0.000 0.000  8  3 no  0.000 0  0 
       3 23 ARG QG   51 yes 100.0  98.4  1.880  1.910 0.030 10  2 no  0.189 0  0 
       3 25 LEU QB    8 no   10.0  22.9  0.003  0.013 0.010 34 15 no  0.123 0  0 
       3 25 LEU QD   29 no  100.0   0.0  0.000  0.000 0.000 18  9 no  0.054 0  0 
       3 26 SER QB   46 yes 100.0  98.6  2.038  2.066 0.028 11  3 no  0.279 0  0 
       3 28 TYR QB   14 yes 100.0  80.3  1.667  2.075 0.408 28 16 no  0.000 0  0 
       3 29 MET QB   25 yes 100.0  96.9  3.067  3.164 0.097 20 15 no  0.374 0  0 
       3 29 MET QG   24 yes 100.0  99.9  1.430  1.431 0.001 20 15 no  0.085 0  0 
       3 31 PHE QB   10 yes 100.0  93.6  0.954  1.020 0.065 32 10 no  0.288 0  0 
       3 33 ASN QB   75 no  100.0  67.7  0.005  0.007 0.002  7  0 no  0.301 0  0 
       3 33 ASN QD   44 no  100.0   0.0  0.000  0.011 0.011 11  0 no  0.204 0  0 
       3 34 GLU QG   90 no  100.0   0.0  0.000  0.000 0.000  6  3 no  0.000 0  0 
       3 35 ASN QB    9 no   60.0  31.6  0.019  0.060 0.041 32  9 no  0.458 0  0 
       3 35 ASN QD   23 no  100.0  94.2  1.623  1.723 0.100 21  4 no  0.423 0  0 
       3 37 ASP QB   76 yes  80.0 100.0  0.581  0.581 0.000  7  1 no  0.060 0  0 
       3 38 ILE QG   30 yes  90.0  49.3  0.201  0.408 0.206 17  2 no  0.224 0  0 
       3 42 GLU QG   57 yes 100.0 100.0  1.261  1.262 0.000  9  1 no  0.036 0  0 
       3 43 ASN QB    6 yes 100.0  81.6  2.731  3.346 0.615 36 14 no  0.416 0  0 
       3 43 ASN QD   31 no  100.0   1.7  0.001  0.091 0.089 17  6 no  0.719 0  3 
       3 44 PRO QB   32 yes 100.0  93.5  0.456  0.488 0.032 16  4 no  0.287 0  0 
       3 44 PRO QD   27 no  100.0  52.6  0.062  0.117 0.056 19  7 no  0.416 0  0 
       3 45 ASP QB   65 no  100.0   0.0  0.000  0.000 0.000  8  0 no  0.000 0  0 
       3 46 ILE QG   61 no   55.0  91.9  0.122  0.133 0.011  9  2 no  0.719 0  5 
       3 48 PHE QB   38 no  100.0   0.0  0.000  0.055 0.055 13  1 no  0.332 0  0 
       3 49 GLY QA   73 yes 100.0  88.9  0.866  0.974 0.108  8  3 no  0.414 0  0 
       3 50 GLN QE   43 no  100.0  97.0  1.841  1.898 0.057 12  4 no  0.360 0  0 
       3 50 GLN QG   63 yes  95.0  98.3  1.477  1.502 0.025  9  4 no  0.311 0  0 
       3 51 VAL QG    2 yes 100.0  88.6  7.936  8.954 1.018 62 16 no  0.431 0  0 
       3 52 GLY QA   16 yes 100.0  99.6  3.675  3.689 0.014 26 13 no  0.169 0  0 
       3 54 LYS QG  145 no   90.0  62.1  0.030  0.049 0.019  1  1 no  0.614 0  2 
       3 55 LEU QB   17 no   75.0  95.3  0.057  0.060 0.003 25 11 no  0.614 0  2 
       3 55 LEU QD    1 no   90.0  57.7  4.460  7.726 3.266 65 23 no  0.169 0  0 
       3 56 GLY QA   40 yes 100.0 100.0  2.294  2.294 0.000 12  1 no  0.012 0  0 
       3 57 GLU QB   77 no   70.0  23.6  0.254  1.075 0.821  7  2 no  0.933 0  6 
       3 57 GLU QG  104 yes 100.0  62.1  0.480  0.773 0.293  4  2 no  0.933 0  6 
       3 59 TRP QB   22 yes 100.0 100.0  0.806  0.806 0.000 21  3 no  0.016 0  0 
       3 60 LYS QG   50 yes 100.0  99.3  1.168  1.176 0.008 10  1 no  0.102 0  0 
       3 62 LEU QB  130 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000 0  0 
       3 62 LEU QD    3 no  100.0  99.9 22.787 22.799 0.012 56  9 no  0.137 0  0 
       3 64 PRO QB  144 yes 100.0  97.8  0.136  0.139 0.003  1  1 no  0.124 0  0 
       3 65 GLU QB   56 no   30.0  84.3  0.006  0.007 0.001  9  0 no  0.323 0  0 
       3 65 GLU QG   54 yes 100.0  99.7  3.302  3.312 0.011 10  3 no  0.114 0  0 
       3 67 LYS QB   13 yes 100.0  99.9  0.734  0.735 0.001 30 12 no  0.052 0  0 
       3 67 LYS QD   20 no   90.0  67.2  0.004  0.006 0.002 22 10 no  0.234 0  0 
       3 67 LYS QG   12 yes 100.0  76.9  3.604  4.686 1.082 31 16 no  0.227 0  0 
       3 68 GLN QE   62 no  100.0  99.5  1.389  1.396 0.007  9  4 no  0.173 0  0 
       3 68 GLN QG   18 yes  95.0  64.6  1.238  1.915 0.678 22  8 no  0.253 0  0 
       3 69 PRO QB   19 yes 100.0  99.1  2.523  2.547 0.024 22 10 no  0.230 0  0 
       3 69 PRO QD   47 no  100.0 100.0  0.005  0.005 0.000 11  8 no  0.241 0  0 
       3 69 PRO QG   96 yes 100.0  99.8  0.813  0.814 0.001  5  4 no  0.083 0  0 
       3 70 TYR QB    5 yes 100.0  32.4  1.756  5.416 3.660 42  9 no  0.471 0  0 
       3 71 GLU QB   33 yes 100.0  98.0  3.757  3.833 0.077 15  4 no  0.271 0  0 
       3 73 LYS QB    7 no   35.0 100.0  0.000  0.000 0.000 34 10 no  0.000 0  0 
       3 73 LYS QD   36 no   90.0  75.7  0.155  0.204 0.050 14  6 no  0.464 0  0 
       3 73 LYS QG   28 no   90.0  76.8  0.157  0.204 0.047 19  8 no  0.464 0  0 
       3 75 GLN QE   60 no   95.0  99.1  0.161  0.162 0.001  9  2 no  0.095 0  0 
       3 78 LYS QB   70 no  100.0   0.0  0.000  0.000 0.000  8  1 no  0.000 0  0 
       3 80 ARG QD   42 yes  90.0  81.4  0.508  0.625 0.116 12  4 no  0.145 0  0 
       3 80 ARG QG   55 no   30.0  42.6  0.000  0.001 0.000 10  4 no  0.083 0  0 
       3 82 GLU QB  108 no  100.0   0.0  0.000  0.000 0.000  3  1 no  0.000 0  0 
       3 82 GLU QG   37 yes 100.0  98.9  2.689  2.721 0.031 14  9 no  0.244 0  0 
       3 83 SER QB  109 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       3 84 GLU QB   41 yes 100.0  99.2  0.804  0.811 0.007 12  3 no  0.213 0  0 
       3 84 GLU QG   59 yes 100.0  94.6  0.981  1.037 0.056  9  2 no  0.371 0  0 
       3 85 LYS QB   15 no   25.0  77.5  0.019  0.025 0.006 26 12 no  0.545 0  1 
       3 86 GLU QG   91 yes 100.0  99.6  1.737  1.743 0.006  5  0 no  0.145 0  0 
       3 87 LEU QB   26 yes 100.0  86.7  0.631  0.727 0.097 19  5 no  0.378 0  0 
       3 88 TYR QB    4 yes 100.0  94.7  3.044  3.215 0.171 42  7 no  0.386 0  0 
       3 89 ASN QB  129 no  100.0 100.0  0.001  0.001 0.000  1  0 no  0.173 0  0 
       3 89 ASN QD   64 no    0.0   0.0  0.000  0.000 0.000  8  0 no  0.077 0  0 
       3 92 LEU QD   21 no   95.0  99.5  0.917  0.922 0.004 21  1 no  0.206 0  0 
    stop_

save_



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