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
445004 2kil 16278 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kil


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        109
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _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   1.143
    _Stereo_assign_list.Total_e_high_states  494.244
    _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 GLY QA 109 no 100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1   6 PHE QB  88 no 100.0  99.9  1.945  1.946 0.001  4  0 no 0.100 0 0 
       1   8 VAL QG   1 no 100.0 100.0 38.264 38.277 0.013 37 15 no 0.100 0 0 
       1   9 LEU QB  67 no 100.0 100.0  0.577  0.577 0.000  7  4 no 0.019 0 0 
       1   9 LEU QD  19 no 100.0 100.0 12.090 12.092 0.002 18  4 no 0.089 0 0 
       1  11 ASP QB  71 no 100.0  99.7  1.048  1.051 0.003  6  0 no 0.077 0 0 
       1  12 MET QG 108 no 100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1  13 VAL QG  21 no 100.0  99.9  7.574  7.580 0.005 17  4 no 0.085 0 0 
       1  14 VAL QG  17 no 100.0  99.7  8.075  8.104 0.028 19  6 no 0.211 0 0 
       1  16 GLN QB  35 no 100.0  99.9  0.995  0.996 0.001 12  4 no 0.055 0 0 
       1  16 GLN QG  62 no 100.0  99.6  1.688  1.695 0.007  7  1 no 0.098 0 0 
       1  17 CYS QB  38 no 100.0  99.9  0.098  0.098 0.000 11  4 no 0.029 0 0 
       1  18 GLY QA  46 no 100.0  96.8  1.387  1.432 0.046  9  3 no 0.188 0 0 
       1  19 MET QG  58 no  90.0  99.2  1.296  1.307 0.010  8  3 no 0.119 0 0 
       1  21 VAL QG  10 no 100.0  99.5 11.473 11.534 0.061 23 14 no 0.275 0 0 
       1  22 TRP QB  28 no 100.0 100.0  1.684  1.684 0.000 13  4 no 0.030 0 0 
       1  23 ASN QB  99 no 100.0 100.0  1.628  1.628 0.000  3  0 no 0.000 0 0 
       1  24 GLU QB  37 no 100.0  96.2  0.480  0.499 0.019 11  4 no 0.133 0 0 
       1  25 LEU QD   7 no 100.0  99.9 15.105 15.115 0.009 25  6 no 0.116 0 0 
       1  26 LEU QB  30 no 100.0  98.7  1.090  1.104 0.014 13  6 no 0.163 0 0 
       1  26 LEU QD  18 no 100.0  99.9 20.438 20.462 0.024 18  4 no 0.133 0 0 
       1  28 LYS QB  70 no  80.0  99.9  0.056  0.056 0.000  6  0 no 0.020 0 0 
       1  31 PRO QB  98 no  50.0  93.4  0.007  0.007 0.000  3  0 no 0.052 0 0 
       1  31 PRO QG  78 no 100.0  98.8  0.465  0.470 0.006  5  0 no 0.120 0 0 
       1  32 LYS QB 107 no 100.0 100.0  0.244  0.244 0.000  1  0 no 0.000 0 0 
       1  36 TYR QB  87 no  35.0  99.6  0.024  0.024 0.000  4  0 no 0.029 0 0 
       1  37 VAL QG  16 no 100.0  99.8 10.571 10.594 0.023 19  6 no 0.164 0 0 
       1  38 SER QB  39 no 100.0  99.8  4.953  4.965 0.012 10  1 no 0.205 0 0 
       1  40 LYS QB  45 no 100.0  99.9  0.841  0.841 0.001  9  2 no 0.087 0 0 
       1  40 LYS QG  34 no 100.0  98.0  0.326  0.332 0.007 12  4 no 0.158 0 0 
       1  47 LEU QB  66 no 100.0 100.0  0.006  0.006 0.000  7  4 no 0.129 0 0 
       1  47 LEU QD  11 no 100.0  99.9 25.176 25.190 0.014 22  9 no 0.146 0 0 
       1  48 PHE QB  73 no 100.0  99.5  2.315  2.326 0.011  6  2 no 0.123 0 0 
       1  51 VAL QG   8 no 100.0  97.1  2.189  2.255 0.066 25  9 no 0.251 0 0 
       1  52 GLN QB  97 no 100.0  97.0  0.582  0.600 0.018  3  0 no 0.143 0 0 
       1  52 GLN QG  29 no 100.0  88.3  0.500  0.566 0.066 13  5 no 0.249 0 0 
       1  53 ASP QB  48 no 100.0  98.7  0.694  0.703 0.009  9  4 no 0.116 0 0 
       1  56 GLN QB  77 no 100.0  99.9  3.468  3.470 0.002  5  0 no 0.062 0 0 
       1  57 ARG QD  36 no 100.0  99.8  0.574  0.575 0.001 11  4 no 0.073 0 0 
       1  58 LEU QD  24 no 100.0  99.9  7.760  7.768 0.009 16  6 no 0.166 0 0 
       1  59 ASN QB  86 no 100.0  83.0  0.307  0.370 0.063  4  0 no 0.269 0 0 
       1  60 MET QB  57 no 100.0  99.4  0.651  0.655 0.004  8  3 no 0.079 0 0 
       1  60 MET QG  74 no 100.0  98.9  0.334  0.337 0.004  6  3 no 0.125 0 0 
       1  61 PRO QB 104 no 100.0  94.2  0.322  0.342 0.020  2  0 no 0.146 0 0 
       1  62 ILE QG  25 no 100.0  98.5  3.317  3.369 0.052 16  7 no 0.249 0 0 
       1  63 GLN QB  69 no  30.0  42.0  0.005  0.011 0.006  6  0 no 0.145 0 0 
       1  63 GLN QG  52 no  70.0  99.7  1.220  1.223 0.004  8  0 no 0.116 0 0 
       1  64 ASP QB 103 no  30.0 100.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  65 VAL QG   9 no 100.0 100.0 20.083 20.089 0.006 24  5 no 0.125 0 0 
       1  66 VAL QG  20 no 100.0 100.0  8.451  8.455 0.004 18  7 no 0.105 0 0 
       1  67 LYS QG  51 no 100.0  99.6  0.765  0.768 0.003  8  0 no 0.123 0 0 
       1  70 GLY QA 106 no 100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1  71 GLN QB  96 no 100.0   0.0  0.000  0.000 0.000  3  0 no 0.000 0 0 
       1  71 GLN QG  47 no 100.0  99.4  0.484  0.486 0.003  9  4 no 0.072 0 0 
       1  73 LEU QB  64 no 100.0  99.0  0.813  0.821 0.008  7  2 no 0.101 0 0 
       1  73 LEU QD   5 no 100.0 100.0 24.808 24.810 0.002 32 15 no 0.075 0 0 
       1  75 ASN QB  63 no 100.0  99.0  0.573  0.579 0.006  7  2 no 0.100 0 0 
       1  76 GLY QA  65 no 100.0  99.9  1.387  1.389 0.002  7  4 no 0.062 0 0 
       1  77 LEU QB 105 no 100.0 100.0  0.010  0.010 0.000  2  1 no 0.000 0 0 
       1  77 LEU QD   6 no 100.0  99.9 18.156 18.165 0.009 29 12 no 0.198 0 0 
       1  80 ARG QD  55 no 100.0  97.8  0.517  0.528 0.012  8  2 no 0.190 0 0 
       1  80 ARG QG  44 no  85.0  99.1  0.532  0.537 0.005  9  2 no 0.198 0 0 
       1  81 HIS QB 100 no  50.0  82.7  0.011  0.014 0.002  3  2 no 0.117 0 0 
       1  83 ASP QB  95 no  95.0  98.4  0.108  0.110 0.002  3  0 no 0.071 0 0 
       1  84 VAL QG   3 no 100.0  99.9 22.773 22.807 0.034 34  5 no 0.194 0 0 
       1  94 LEU QB  85 no 100.0  99.9  0.226  0.226 0.000  4  0 no 0.034 0 0 
       1  95 VAL QG   4 no 100.0  99.7 16.475 16.518 0.043 32  4 no 0.225 0 0 
       1  96 MET QG  76 no  55.0  99.9  0.537  0.538 0.001  5  0 no 0.059 0 0 
       1  97 GLY QA  89 no 100.0   0.0  0.000  0.000 0.000  4  3 no 0.000 0 0 
       1  98 ILE QG  60 no 100.0  99.8  0.093  0.093 0.000  7  0 no 0.044 0 0 
       1 101 VAL QG  27 no 100.0  99.9 12.197 12.210 0.013 14  4 no 0.167 0 0 
       1 102 ILE QG  56 no 100.0 100.0  1.121  1.122 0.001  8  3 no 0.047 0 0 
       1 103 GLY QA  68 no 100.0 100.0  1.760  1.760 0.000  7  5 no 0.025 0 0 
       1 106 VAL QG  13 no 100.0  98.7  4.375  4.434 0.059 21  8 no 0.249 0 0 
       1 107 ASN QB  42 no 100.0  96.0  0.295  0.307 0.012  9  0 no 0.129 0 0 
       1 108 LYS QG  50 no 100.0 100.0  2.551  2.551 0.000  8  0 no 0.000 0 0 
       1 115 LEU QD  15 no 100.0  99.0  1.629  1.646 0.017 19  6 no 0.151 0 0 
       1 120 GLY QA  40 no  90.0  97.4  0.022  0.023 0.001 10  2 no 0.050 0 0 
       1 121 GLN QB 102 no  20.0  86.7  0.013  0.015 0.002  2  0 no 0.117 0 0 
       1 122 LEU QD  84 no 100.0  99.9  4.394  4.398 0.004  4  0 no 0.126 0 0 
       1 123 LEU QD  26 no 100.0 100.0 10.614 10.618 0.004 15  4 no 0.096 0 0 
       1 124 PRO QD  59 no 100.0  95.8  0.088  0.092 0.004  8  4 no 0.096 0 0 
       1 127 GLN QB  83 no 100.0 100.0  1.406  1.406 0.000  4  0 no 0.044 0 0 
       1 130 LEU QB  23 no 100.0  99.6  3.445  3.458 0.013 16  6 no 0.141 0 0 
       1 130 LEU QD  12 no 100.0  99.8 14.513 14.538 0.025 22 10 no 0.190 0 0 
       1 131 ARG QB  49 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 131 ARG QG  94 no 100.0 100.0  0.864  0.864 0.000  3  0 no 0.032 0 0 
       1 133 SER QB  75 no 100.0  98.9  1.551  1.569 0.018  5  0 no 0.170 0 0 
       1 138 LEU QD  32 no 100.0  99.8  4.803  4.812 0.009 12  3 no 0.136 0 0 
       1 140 PHE QB 101 no 100.0   0.0  0.000  0.000 0.000  3  3 no 0.000 0 0 
       1 141 CYS QB  79 no  95.0  98.5  0.187  0.190 0.003  5  3 no 0.136 0 0 
       1 143 GLU QG  33 no 100.0  96.5  0.693  0.718 0.025 12  4 no 0.179 0 0 
       1 144 GLY QA  93 no 100.0 100.0  0.579  0.579 0.000  3  0 no 0.000 0 0 
       1 145 LEU QD  14 no 100.0  99.9 21.614 21.631 0.017 20  6 no 0.125 0 0 
       1 146 LEU QD  22 no 100.0  99.9 23.672 23.688 0.016 16  5 no 0.141 0 0 
       1 147 PHE QB  82 no 100.0 100.0  0.089  0.089 0.000  4  0 no 0.000 0 0 
       1 148 GLY QA  80 no 100.0 100.0  0.000  0.000 0.000  5  4 no 0.027 0 0 
       1 151 GLN QG  92 no  95.0  99.6  0.547  0.549 0.002  3  0 no 0.183 0 0 
       1 154 GLN QB  81 no 100.0 100.0  0.182  0.182 0.000  4  0 no 0.007 0 0 
       1 155 GLN QE  53 no 100.0  99.5  2.927  2.941 0.014  8  1 no 0.123 0 0 
       1 159 ILE QG  43 no 100.0 100.0  1.381  1.381 0.000  9  1 no 0.000 0 0 
       1 161 HIS QB  54 no 100.0  87.9  0.292  0.332 0.040  8  2 no 0.252 0 0 
       1 165 MET QB  91 no  10.0 100.0  0.000  0.000 0.000  3  0 no 0.000 0 0 
       1 168 GLY QA  90 no 100.0   0.0  0.000  0.000 0.000  3  0 no 0.000 0 0 
       1 172 CYS QB  72 no  95.0  99.4  0.222  0.224 0.001  6  2 no 0.120 0 0 
       1 173 MET QG  41 no 100.0  99.2  1.110  1.119 0.009  9  0 no 0.120 0 0 
       1 174 LEU QD   2 no 100.0  99.8 28.917 28.965 0.049 36 12 no 0.157 0 0 
       1 178 LEU QB  61 no 100.0 100.0  0.558  0.558 0.000  7  1 no 0.000 0 0 
       1 178 LEU QD  31 no 100.0 100.0 33.846 33.847 0.001 12  2 no 0.047 0 0 
    stop_

save_



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