NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type subtype subsubtype
374408 1e9t 5771 cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1e9t


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        79
    _Stereo_assign_list.Swap_count           18
    _Stereo_assign_list.Swap_percentage      22.8
    _Stereo_assign_list.Deassign_count       31
    _Stereo_assign_list.Deassign_percentage  39.2
    _Stereo_assign_list.Model_count          85
    _Stereo_assign_list.Total_e_low_states   40.603
    _Stereo_assign_list.Total_e_high_states  165.380
    _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 VAL QG 19 no  100.0   0.0  0.000  0.000 0.000 18  4 no  0.000   0   0 
       1  5 GLY QA 15 no   67.1   4.4  0.034  0.789 0.755 20  6 yes 1.429  21  74 
       1  6 LEU QB 51 no   83.5  64.1  1.691  2.639 0.948  9  2 yes 1.307   3  21 
       1  7 SER QB 66 no   65.9  49.6  0.272  0.548 0.276  6  0 yes 1.531  16  41 
       1 10 GLN QB 43 no   63.5  42.5  0.803  1.890 1.087 11  4 yes 1.754  27  78 
       1 10 GLN QE 54 no  100.0   0.0  0.000  0.000 0.000  9  4 no  0.071   0   0 
       1 11 CYS QB 27 no  100.0  98.4  3.386  3.441 0.055 16  7 no  0.216   0   0 
       1 13 VAL QG  1 no  100.0 100.0  3.144  3.144 0.000 45 19 no  0.000   0   0 
       1 14 PRO QD 36 no  100.0  70.6  0.117  0.165 0.049 13  4 no  0.221   0   0 
       1 14 PRO QG 61 no  100.0   2.0  0.042  2.056 2.014  7  0 yes 1.163  85 170 
       1 16 LYS QB 37 no  100.0  96.4  1.633  1.694 0.061 13  7 no  0.219   0   0 
       1 16 LYS QD 68 yes  90.6  93.2  0.317  0.340 0.023  6  3 no  0.807   0   3 
       1 16 LYS QE 41 no  100.0   0.0  0.000  0.001 0.001 12 10 no  0.102   0   0 
       1 16 LYS QG 25 no  100.0  99.3  0.744  0.749 0.005 17  8 no  0.127   0   0 
       1 17 ASP QB 42 yes  88.2  75.1  2.232  2.970 0.739 11  3 yes 1.122  10  84 
       1 18 ARG QB  6 no  100.0  98.3  0.682  0.694 0.012 31 15 no  0.104   0   0 
       1 18 ARG QD  8 no  100.0  99.7  4.600  4.615 0.015 25 12 no  0.242   0   0 
       1 18 ARG QG  9 yes 100.0  62.0  2.969  4.786 1.817 24 10 yes 1.043   5 141 
       1 19 VAL QG 34 no   81.2  54.5  0.215  0.394 0.179 13  1 no  0.673   0  20 
       1 20 ASP QB 23 no  100.0  39.0  0.417  1.069 0.651 17  4 yes 0.668   0  52 
       1 21 CYS QB 26 no   10.6  63.4  0.131  0.207 0.076 16  0 no  0.360   0   0 
       1 23 TYR QB 29 no   67.1  50.2  1.001  1.993 0.992 15  4 yes 1.048   1  85 
       1 23 TYR QE 74 no   61.2  27.8  0.532  1.913 1.382  3  2 yes 2.514  32  41 
       1 24 PRO QD 33 no  100.0  32.8  0.807  2.461 1.654 14 12 no  0.912   0   8 
       1 24 PRO QG 64 yes 100.0  62.3  0.278  0.447 0.168  7  3 no  0.399   0   0 
       1 25 HIS QB 70 no   87.1  62.3  0.230  0.370 0.140  5  0 no  0.645   0  11 
       1 26 VAL QG  3 yes 100.0  44.9  1.828  4.070 2.241 35 10 yes 1.501  85 155 
       1 28 PRO QB 53 no  100.0   2.4  0.005  0.188 0.183  9  4 no  0.154   0   0 
       1 28 PRO QD 21 yes 100.0  64.7  0.932  1.442 0.509 18  7 yes 0.668   0  85 
       1 28 PRO QG 32 no  100.0  81.8  0.181  0.221 0.040 14  6 no  0.201   0   0 
       1 29 LYS QB 60 no  100.0  68.3  0.261  0.382 0.121  7  0 no  0.346   0   0 
       1 29 LYS QD 73 no   64.7  40.7  0.276  0.679 0.403  3  0 yes 1.272  17  68 
       1 29 LYS QG 71 no   56.5  91.8  0.011  0.012 0.001  4  0 no  0.285   0   0 
       1 30 GLU QB 50 no  100.0  76.7  0.443  0.577 0.135  9  0 no  0.444   0   0 
       1 31 CYS QB 31 no  100.0  98.7  2.194  2.222 0.028 15  5 no  0.173   0   0 
       1 33 ASN QB 46 no  100.0  94.6  0.456  0.483 0.026 10  0 no  0.225   0   0 
       1 34 ARG QB 10 yes 100.0  89.8  4.549  5.064 0.514 23  7 no  0.772   0  35 
       1 34 ARG QD 28 no   50.6  61.8  0.124  0.201 0.077 16  8 no  0.493   0   0 
       1 34 ARG QG 12 no   43.5  41.1  1.028  2.502 1.475 22  7 yes 1.657  51  96 
       1 35 GLY QA 56 no  100.0  80.5  4.939  6.139 1.200  8  0 yes 0.752   0 255 
       1 36 CYS QB 39 no  100.0  96.0  1.594  1.661 0.067 12  0 no  0.285   0   0 
       1 37 CYS QB 13 no   56.5   2.6  0.128  4.959 4.832 20  4 yes 1.693 185 255 
       1 38 PHE QB 17 no  100.0  96.7  1.686  1.743 0.057 18  1 no  0.225   0   0 
       1 38 PHE QD 76 no   96.5  97.0  5.629  5.802 0.174  2  2 no  0.338   0   0 
       1 38 PHE QE 57 no   96.5  95.8 20.315 21.195 0.881  8  2 yes 3.128   9  14 
       1 39 ASP QB 40 no  100.0  36.5  0.021  0.057 0.036 12  4 no  0.162   0   0 
       1 40 SER QB 18 no   96.5  91.4  1.949  2.132 0.183 18  2 no  0.596   0  10 
       1 41 ARG QB 44 yes  97.6  49.8  0.108  0.217 0.109 11  5 no  0.827   0  12 
       1 41 ARG QD 45 no   71.8  45.9  0.053  0.115 0.062 11  7 no  0.827   0  12 
       1 41 ARG QG 63 no   34.1   4.9  0.001  0.019 0.018  7  3 no  0.268   0   0 
       1 42 ILE QG 35 no  100.0  92.4  1.371  1.483 0.112 13  2 no  0.162   0   0 
       1 43 PRO QB 30 no  100.0  24.3  0.326  1.343 1.016 15  5 yes 0.540   0  85 
       1 43 PRO QD 24 yes 100.0  55.1  1.299  2.355 1.057 17  8 yes 0.854   0 172 
       1 43 PRO QG 58 yes 100.0  11.7  0.283  2.426 2.143  8  3 yes 1.341  85  85 
       1 44 GLY QA 62 no  100.0   0.0  0.000  0.000 0.000  7  3 no  0.000   0   0 
       1 45 VAL QG  2 yes 100.0  86.5  2.757  3.187 0.430 42 16 yes 0.826   0  74 
       1 46 PRO QB 11 no  100.0  79.6  4.928  6.190 1.262 23  8 yes 0.757   0 145 
       1 46 PRO QD  7 yes 100.0  44.2  0.175  0.396 0.221 26 15 no  0.572   0   1 
       1 46 PRO QG 14 no  100.0  41.3  0.782  1.894 1.113 20  6 yes 0.608   0  79 
       1 47 TRP QB 16 no   96.5  71.4  0.645  0.903 0.258 19  3 yes 2.258   3   3 
       1 48 CYS QB 22 no  100.0  82.3  2.556  3.104 0.548 17  3 yes 2.884   3   3 
       1 49 PHE QB  5 no  100.0  67.2  3.709  5.519 1.810 31 15 yes 0.790   0  82 
       1 49 PHE QD  4 yes 100.0  90.7 12.024 13.252 1.229 32 18 yes 0.917   0 208 
       1 49 PHE QE 65 yes 100.0  91.2  6.484  7.111 0.627  7  5 no  0.131   0   0 
       1 50 LYS QB 48 no  100.0  85.1  1.267  1.488 0.221 10  5 no  0.146   0   0 
       1 50 LYS QD 72 no  100.0   0.0  0.000  0.000 0.000  4  4 no  0.000   0   0 
       1 50 LYS QE 38 no   61.2  11.4  0.158  1.384 1.226 13 12 yes 1.725  48  82 
       1 50 LYS QG 47 yes 100.0  94.3  0.416  0.441 0.025 10  5 no  0.092   0   0 
       1 51 PRO QD 49 no  100.0 100.0  0.140  0.140 0.000  9  0 no  0.035   0   0 
       1 52 LEU QB 20 no  100.0  98.3  3.661  3.724 0.062 18  6 no  0.396   0   0 
       1 52 LEU QD 52 yes 100.0  94.6  1.163  1.230 0.067  9  4 no  0.447   0   0 
       1 53 GLN QB 67 no   60.0  50.5  0.174  0.345 0.171  6  2 yes 0.772   0  51 
       1 53 GLN QE 55 no   50.6  69.8  0.528  0.756 0.228  9  6 yes 1.409   9  14 
       1 53 GLN QG 59 yes  83.5  75.7  0.158  0.209 0.051  8  4 no  0.693   0   8 
       1 54 GLU QB 69 yes  92.9  89.7  2.230  2.488 0.257  5  0 yes 1.748   6   8 
       1 56 GLU QB 79 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000   0   0 
       1 56 GLU QG 78 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000   0   0 
       1 59 PHE QD 75 no  100.0 100.0  1.278  1.278 0.000  2  1 no  0.000   0   0 
       1 59 PHE QE 77 no  100.0 100.0  1.278  1.278 0.000  1  1 no  0.000   0   0 
    stop_

save_



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