NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
456966 |
2kuh   |
16764 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kuh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 13.1
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 15.9
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 28.370
_Stereo_assign_list.Total_e_high_states 294.216
_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 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 1 GLU QG 104 no 100.0 94.4 0.915 0.969 0.054 1 0 no 0.307 0 0
1 2 GLU QB 94 no 100.0 75.5 0.197 0.261 0.064 2 0 no 0.274 0 0
1 3 GLU QG 103 no 100.0 90.6 3.069 3.386 0.317 1 0 yes 0.611 0 4
1 4 ILE QG 33 yes 100.0 48.6 0.416 0.856 0.440 7 1 yes 0.557 0 5
1 5 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.458 0 0
1 5 ARG QD 18 no 60.0 15.9 0.055 0.346 0.291 10 7 yes 0.880 0 3
1 5 ARG QG 12 no 100.0 100.0 0.350 0.350 0.000 11 6 no 0.004 0 0
1 6 GLU QB 28 no 100.0 83.5 2.772 3.321 0.549 8 3 yes 0.595 0 4
1 6 GLU QG 99 no 60.0 80.1 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 PHE QB 59 yes 80.0 78.0 0.183 0.235 0.052 5 3 no 0.261 0 0
1 8 PHE QD 8 yes 100.0 99.2 56.827 57.282 0.455 15 8 yes 0.738 0 4
1 8 PHE QE 45 no 100.0 100.0 0.042 0.042 0.000 6 4 no 0.000 0 0
1 9 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QD 83 no 80.0 97.4 0.232 0.238 0.006 3 1 no 0.001 0 0
1 9 ARG QG 82 no 100.0 85.5 1.991 2.329 0.338 3 1 no 0.000 0 0
1 10 VAL QG 11 no 100.0 17.1 0.073 0.427 0.354 11 1 yes 0.567 0 5
1 11 PHE QB 55 no 100.0 100.0 0.045 0.045 0.000 5 2 no 0.000 0 0
1 11 PHE QD 21 no 100.0 99.6 24.161 24.266 0.105 9 3 no 0.307 0 0
1 11 PHE QE 70 no 100.0 99.6 12.755 12.804 0.050 4 1 no 0.234 0 0
1 12 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 69 no 100.0 99.5 3.055 3.071 0.016 4 1 no 0.161 0 0
1 13 LYS QD 44 no 100.0 99.8 1.661 1.664 0.003 6 3 no 0.088 0 0
1 13 LYS QE 74 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.170 0 0
1 13 LYS QG 54 no 80.0 92.1 0.067 0.073 0.006 5 2 no 0.170 0 0
1 14 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 GLY QA 63 yes 100.0 94.7 3.336 3.521 0.185 4 0 no 0.479 0 0
1 16 ASN QB 23 no 20.0 67.2 0.025 0.037 0.012 9 4 no 0.140 0 0
1 16 ASN QD 32 no 100.0 90.2 0.516 0.573 0.056 8 5 no 0.218 0 0
1 17 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 18 TYR QB 72 no 100.0 100.0 0.159 0.159 0.000 4 3 no 0.000 0 0
1 18 TYR QD 7 no 100.0 100.0 32.533 32.534 0.001 15 6 no 0.057 0 0
1 18 TYR QE 29 no 100.0 100.0 24.424 24.424 0.000 8 4 no 0.034 0 0
1 19 ILE QG 68 no 100.0 1.7 0.000 0.022 0.021 4 1 no 0.150 0 0
1 20 SER QB 34 yes 80.0 95.6 1.669 1.746 0.077 7 2 no 0.321 0 0
1 23 GLU QG 53 no 100.0 99.2 2.854 2.876 0.022 5 2 no 0.190 0 0
1 24 LEU QB 27 no 100.0 81.2 0.074 0.091 0.017 8 3 no 0.367 0 0
1 24 LEU QD 4 no 100.0 61.0 3.542 5.810 2.268 19 5 yes 1.141 2 15
1 25 ARG QB 67 no 100.0 87.7 1.041 1.187 0.146 4 1 no 0.497 0 0
1 25 ARG QD 98 no 60.0 59.4 0.106 0.179 0.072 2 2 no 0.602 0 1
1 25 ARG QG 81 no 100.0 89.0 2.582 2.901 0.319 3 1 yes 0.646 0 4
1 26 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 27 VAL QG 3 no 100.0 21.7 2.644 12.186 9.542 19 4 yes 0.586 0 7
1 28 MET QB 66 no 100.0 97.8 0.476 0.487 0.011 4 1 no 0.266 0 0
1 28 MET QG 5 no 60.0 24.9 0.216 0.868 0.652 18 9 yes 0.750 0 4
1 30 ASN QB 49 no 100.0 100.0 0.031 0.031 0.000 5 1 no 0.000 0 0
1 30 ASN QD 85 no 100.0 100.0 0.230 0.230 0.000 3 2 no 0.000 0 0
1 31 LEU QB 31 yes 100.0 49.3 0.125 0.253 0.129 8 5 no 0.376 0 0
1 31 LEU QD 6 no 100.0 89.5 2.076 2.320 0.244 16 7 no 0.376 0 0
1 32 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QB 43 no 80.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 33 GLU QG 71 no 20.0 93.4 0.013 0.014 0.001 4 2 no 0.068 0 0
1 34 LYS QB 36 no 100.0 100.0 0.243 0.243 0.000 7 3 no 0.000 0 0
1 34 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 LYS QE 106 no 100.0 100.0 0.013 0.013 0.000 1 1 no 0.222 0 0
1 34 LYS QG 30 no 80.0 86.5 0.014 0.016 0.002 8 5 no 0.222 0 0
1 35 LEU QB 48 no 100.0 99.3 0.418 0.421 0.003 5 1 no 0.089 0 0
1 35 LEU QD 58 no 80.0 64.2 0.461 0.718 0.257 5 3 no 0.709 0 2
1 37 ASP QB 39 no 100.0 53.2 0.051 0.096 0.045 6 0 no 0.302 0 0
1 38 GLU QB 42 yes 100.0 96.6 0.787 0.815 0.028 6 1 no 0.274 0 0
1 39 GLU QB 65 yes 80.0 70.8 0.101 0.143 0.042 4 1 no 0.274 0 0
1 39 GLU QG 24 no 40.0 1.7 0.002 0.138 0.136 8 0 no 0.464 0 0
1 40 VAL QG 2 no 100.0 55.5 0.936 1.686 0.751 21 6 no 0.602 0 1
1 41 ASP QB 26 yes 100.0 30.0 0.236 0.787 0.551 8 1 yes 0.714 0 6
1 42 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLU QG 90 no 100.0 99.9 1.196 1.198 0.001 2 0 no 0.067 0 0
1 43 MET QB 15 no 100.0 82.0 3.712 4.528 0.816 10 4 no 0.881 0 4
1 43 MET QG 52 no 80.0 64.4 2.470 3.834 1.364 5 2 yes 2.069 1 5
1 44 ILE QG 25 yes 100.0 82.2 1.789 2.175 0.386 8 1 yes 0.555 0 5
1 45 ARG QB 89 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.059 0 0
1 45 ARG QD 80 no 100.0 96.7 3.447 3.564 0.116 3 1 no 0.494 0 0
1 45 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 48 ASP QB 41 no 100.0 100.0 0.001 0.001 0.000 6 1 no 0.059 0 0
1 49 ILE QG 14 yes 100.0 64.7 0.428 0.662 0.233 10 2 no 0.482 0 0
1 50 ASP QB 77 no 100.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 51 GLY QA 46 no 100.0 100.0 0.031 0.031 0.000 5 0 no 0.193 0 0
1 52 ASP QB 76 no 100.0 85.8 0.033 0.038 0.005 3 0 no 0.081 0 0
1 53 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLN QB 17 no 100.0 79.8 7.001 8.769 1.768 10 6 no 0.192 0 0
1 54 GLN QE 73 no 100.0 100.0 1.801 1.801 0.000 4 4 no 0.034 0 0
1 54 GLN QG 16 no 100.0 99.9 1.925 1.927 0.003 10 5 no 0.075 0 0
1 55 VAL QG 1 no 100.0 93.4 5.288 5.664 0.376 21 5 yes 0.523 0 3
1 56 ASN QB 84 no 100.0 56.7 0.176 0.310 0.134 3 2 no 0.423 0 0
1 57 TYR QB 57 no 100.0 85.0 1.093 1.285 0.193 5 3 no 0.334 0 0
1 57 TYR QD 22 yes 100.0 91.3 1.721 1.884 0.163 9 4 no 0.290 0 0
1 57 TYR QE 10 yes 100.0 95.0 27.044 28.467 1.423 14 7 no 0.473 0 0
1 58 GLU QB 62 no 100.0 82.6 0.097 0.117 0.020 4 0 no 0.153 0 0
1 58 GLU QG 56 no 100.0 88.8 2.661 2.995 0.334 5 3 no 0.440 0 0
1 59 GLU QB 51 no 100.0 94.6 5.828 6.163 0.335 5 2 yes 0.637 0 5
1 59 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 PHE QB 50 no 100.0 94.9 0.953 1.004 0.052 5 2 no 0.272 0 0
1 60 PHE QD 20 no 40.0 18.7 0.057 0.304 0.247 9 3 no 0.214 0 0
1 60 PHE QE 37 no 60.0 29.4 0.341 1.158 0.817 6 0 yes 1.310 3 5
1 61 VAL QG 9 no 100.0 31.8 0.244 0.769 0.525 14 2 yes 0.529 0 3
1 62 GLN QB 35 no 100.0 91.2 1.973 2.164 0.190 7 3 no 0.482 0 0
1 62 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 62 GLN QG 19 no 100.0 94.9 1.960 2.066 0.106 9 2 no 0.407 0 0
1 63 MET QB 40 no 100.0 92.9 0.046 0.049 0.004 6 1 no 0.122 0 0
1 63 MET QG 13 yes 100.0 81.4 0.115 0.142 0.026 10 1 no 0.359 0 0
1 64 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 75 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 LYS QD 64 no 100.0 97.8 1.544 1.578 0.034 4 1 no 0.229 0 0
1 67 LYS QE 95 no 100.0 100.0 0.050 0.050 0.000 2 1 no 0.500 0 1
1 67 LYS QG 86 no 100.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
stop_
save_
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