NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
581064 | 2mk9 | 19764 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mk9 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 32 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 3 _Stereo_assign_list.Deassign_percentage 9.4 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 135.142 _Stereo_assign_list.Total_e_high_states 333.969 _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 7 GLU QB 16 no 100.0 98.2 0.626 0.637 0.011 10 0 no 0.086 0 0 1 11 MET QB 20 no 100.0 97.3 0.118 0.121 0.003 8 0 no 0.060 0 0 1 13 ASN QD 32 no 40.0 100.0 0.732 0.732 0.000 2 0 no 0.000 0 0 1 15 SER QB 15 no 100.0 94.7 0.017 0.018 0.001 10 0 no 0.038 0 0 1 17 LEU QB 24 no 100.0 100.0 3.173 3.173 0.000 4 0 no 0.000 0 0 1 17 LEU QD 19 no 100.0 100.0 16.912 16.915 0.003 8 0 no 0.046 0 0 1 18 LEU QB 14 no 100.0 100.0 1.545 1.545 0.000 12 6 no 0.000 0 0 1 18 LEU QD 6 no 100.0 95.1 15.661 16.467 0.806 17 6 yes 1.041 1 10 1 21 ILE QG 31 no 100.0 100.0 3.902 3.903 0.002 2 0 no 0.063 0 0 1 24 VAL QG 13 no 100.0 100.0 16.108 16.112 0.004 12 0 no 0.132 0 0 1 25 LEU QB 10 no 100.0 100.0 2.196 2.196 0.000 14 6 no 0.014 0 0 1 25 LEU QD 2 no 100.0 33.5 27.076 80.883 53.807 26 10 yes 5.198 30 40 1 26 LEU QD 30 no 100.0 99.9 9.560 9.567 0.007 2 0 no 0.080 0 0 1 28 HIS QB 9 no 100.0 97.8 1.806 1.848 0.041 14 4 no 0.181 0 0 1 29 PHE QB 29 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.026 0 0 1 31 GLY QA 18 no 100.0 17.7 0.004 0.025 0.021 8 0 no 0.118 0 0 1 34 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 7 GLU QB 8 no 100.0 98.2 0.927 0.943 0.017 15 0 no 0.086 0 0 2 11 MET QB 12 no 100.0 96.5 0.183 0.189 0.007 12 0 no 0.089 0 0 2 13 ASN QD 28 no 40.0 100.0 1.095 1.095 0.000 3 0 no 0.000 0 0 2 15 SER QB 7 no 100.0 91.7 0.024 0.026 0.002 15 0 no 0.048 0 0 2 17 LEU QB 22 no 100.0 100.0 4.829 4.829 0.000 6 0 no 0.006 0 0 2 18 LEU QB 17 no 100.0 100.0 2.250 2.250 0.000 9 0 no 0.000 0 0 2 21 ILE QG 27 no 100.0 100.0 5.924 5.925 0.002 3 0 no 0.058 0 0 2 24 VAL QG 5 no 100.0 100.0 24.315 24.319 0.004 18 0 no 0.112 0 0 2 25 LEU QB 4 no 100.0 100.0 3.201 3.201 0.000 21 9 no 0.003 0 0 2 25 LEU QD 1 no 100.0 33.0 39.578 119.886 80.308 39 15 yes 5.156 48 60 2 26 LEU QD 26 no 100.0 99.9 14.382 14.392 0.010 3 0 no 0.081 0 0 2 28 HIS QB 3 no 100.0 97.9 2.675 2.732 0.056 21 6 no 0.174 0 0 2 29 PHE QB 25 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.024 0 0 2 31 GLY QA 11 no 100.0 17.7 0.007 0.037 0.030 12 0 no 0.118 0 0 2 34 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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