NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
468948 | 2a93 | 4200 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2a93 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 28 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 3.6 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 3.6 _Stereo_assign_list.Model_count 40 _Stereo_assign_list.Total_e_low_states 0.321 _Stereo_assign_list.Total_e_high_states 17.651 _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 5 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 12 LEU QB 7 no 100.0 100.0 0.841 0.841 0.000 10 4 no 0.004 0 0 1 12 LEU QD 3 no 100.0 97.9 1.459 1.490 0.031 13 6 no 0.497 0 0 1 17 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 LEU QB 10 no 100.0 100.0 3.236 3.236 0.000 7 2 no 0.074 0 0 1 19 LEU QD 8 no 100.0 100.0 1.474 1.474 0.000 8 2 no 0.000 0 0 1 23 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 26 LEU QB 18 no 100.0 100.0 0.328 0.328 0.000 4 0 no 0.000 0 0 1 26 LEU QD 9 no 100.0 94.6 2.416 2.554 0.137 7 2 no 0.743 0 6 1 28 HIS QB 24 no 100.0 100.0 0.337 0.337 0.000 2 0 no 0.000 0 0 1 30 LEU QB 22 no 45.0 99.9 0.105 0.105 0.000 3 0 no 0.029 0 0 2 9 ASN QB 6 no 100.0 100.0 0.916 0.917 0.000 11 6 no 0.000 0 0 2 9 ASN QD 4 no 97.5 93.4 1.436 1.537 0.102 11 5 yes 1.042 1 7 2 10 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 12 HIS QB 2 no 100.0 100.0 1.319 1.319 0.000 15 7 no 0.000 0 0 2 15 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 17 ASP QB 16 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.047 0 0 2 18 ASP QB 21 no 100.0 100.0 0.104 0.104 0.000 3 0 no 0.000 0 0 2 19 LEU QB 13 no 100.0 100.0 0.337 0.337 0.000 5 0 no 0.000 0 0 2 19 LEU QD 15 yes 82.5 90.4 0.428 0.474 0.046 4 0 no 0.879 0 2 2 21 ARG QB 20 no 10.0 17.3 0.000 0.001 0.001 3 0 no 0.052 0 0 2 23 ASN QB 5 no 100.0 100.0 0.332 0.332 0.000 11 6 no 0.000 0 0 2 23 ASN QD 1 no 100.0 100.0 1.000 1.000 0.000 21 10 no 0.026 0 0 2 26 LEU QB 12 no 100.0 100.0 0.792 0.792 0.000 5 0 no 0.000 0 0 2 27 GLU QB 11 no 92.5 14.5 0.000 0.003 0.002 6 0 no 0.087 0 0 2 30 VAL QG 14 no 97.5 99.7 0.469 0.470 0.001 4 0 no 0.236 0 0 stop_ save_
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