NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
551218 | 2lwe | 18623 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwe save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 25 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 24.0 _Stereo_assign_list.Deassign_count 11 _Stereo_assign_list.Deassign_percentage 44.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 23.742 _Stereo_assign_list.Total_e_high_states 156.842 _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 10 LEU QD 12 yes 100.0 98.9 0.797 0.806 0.009 12 5 no 0.363 0 0 1 13 TYR QD 22 no 100.0 98.3 8.537 8.688 0.151 7 3 no 0.454 0 0 1 13 TYR QE 20 no 100.0 97.9 12.654 12.923 0.269 7 2 no 0.926 0 3 1 15 LEU QD 15 no 95.0 67.5 0.369 0.547 0.178 9 3 no 0.792 0 5 1 16 LEU QD 5 no 55.0 8.8 0.213 2.408 2.195 17 9 yes 2.191 17 31 1 17 LEU QD 2 no 75.0 31.1 0.930 2.991 2.061 22 12 yes 1.842 8 27 1 20 LEU QD 11 no 85.0 79.5 6.115 7.692 1.577 13 6 yes 1.821 6 13 1 24 PHE QD 19 no 100.0 99.9 17.351 17.368 0.018 7 2 no 0.164 0 0 1 24 PHE QE 21 no 100.0 100.0 28.020 28.021 0.001 7 3 no 0.071 0 0 1 37 LEU QD 10 no 95.0 93.0 5.445 5.854 0.409 13 6 no 0.968 0 4 1 41 LEU QD 14 yes 90.0 72.6 0.345 0.475 0.130 9 3 no 0.712 0 5 1 50 LEU QD 18 no 100.0 100.0 0.553 0.553 0.000 7 1 no 0.073 0 0 1 57 GLY QA 16 yes 100.0 100.0 0.399 0.399 0.000 8 1 no 0.000 0 0 1 61 GLY QA 8 no 100.0 99.6 1.442 1.448 0.005 14 0 no 0.181 0 0 1 65 LEU QD 7 yes 85.0 37.4 2.177 5.821 3.644 15 7 yes 2.702 36 47 1 66 VAL QG 3 no 45.0 9.8 0.156 1.583 1.428 20 5 yes 1.587 12 25 1 69 LEU QD 9 no 60.0 9.4 0.229 2.437 2.208 14 6 yes 2.302 25 41 1 70 LEU QD 1 yes 75.0 40.7 0.105 0.257 0.152 25 7 no 0.604 0 1 1 81 LEU QD 6 no 45.0 1.6 0.032 2.031 1.999 15 6 yes 1.853 18 31 1 83 LEU QD 25 no 40.0 3.5 0.093 2.674 2.581 5 3 yes 2.267 16 38 1 85 LEU QD 4 no 50.0 24.6 0.421 1.714 1.293 18 3 yes 1.661 7 42 1 92 PHE QD 24 no 100.0 95.6 18.053 18.887 0.835 6 3 yes 1.394 5 22 1 92 PHE QE 23 no 100.0 96.6 20.753 21.477 0.724 6 3 no 0.000 0 0 1 95 LEU QD 13 no 75.0 82.5 7.551 9.147 1.596 11 5 yes 1.965 10 17 1 98 VAL QG 17 yes 90.0 56.4 0.362 0.641 0.280 7 1 no 0.926 0 10 stop_ save_
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