NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
561523 | 2lyh | 18725 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyh save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 70 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.075 _Stereo_assign_list.Total_e_high_states 94.529 _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 35 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0 1 37 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0 1 40 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 SER QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0 1 42 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 42 LEU QD 34 no 0.0 0.0 0.000 0.004 0.004 6 4 no 0.113 0 0 1 43 LEU QB 7 no 100.0 100.0 3.211 3.211 0.001 14 2 no 0.056 0 0 1 43 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 46 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0 1 47 GLN QB 53 no 100.0 100.0 0.639 0.639 0.000 4 1 no 0.009 0 0 1 47 GLN QG 13 no 100.0 99.6 1.096 1.100 0.004 12 2 no 0.082 0 0 1 48 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 49 ILE QG 11 no 100.0 99.9 2.564 2.565 0.002 12 1 no 0.163 0 0 1 50 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 50 PRO QD 33 no 100.0 100.0 0.784 0.784 0.000 6 1 no 0.032 0 0 1 50 PRO QG 66 no 100.0 99.9 1.399 1.400 0.001 2 0 no 0.052 0 0 1 52 VAL QG 4 no 100.0 100.0 9.704 9.704 0.001 16 1 no 0.061 0 0 1 53 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 VAL QG 26 no 100.0 99.8 2.672 2.677 0.004 7 0 no 0.081 0 0 1 56 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 58 PRO QB 45 no 100.0 99.9 0.619 0.619 0.001 4 0 no 0.048 0 0 1 58 PRO QG 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0 1 59 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 60 LEU QB 25 no 100.0 100.0 1.868 1.868 0.000 8 0 no 0.034 0 0 1 60 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 GLN QG 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0 1 63 LYS QB 10 no 100.0 99.8 0.843 0.844 0.002 12 1 no 0.092 0 0 1 64 PHE QB 3 no 100.0 99.7 2.006 2.011 0.005 17 5 no 0.140 0 0 1 65 PRO QD 8 no 100.0 99.9 3.943 3.946 0.003 14 5 no 0.084 0 0 1 66 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 67 ILE QG 6 no 100.0 100.0 2.861 2.862 0.001 15 3 no 0.089 0 0 1 68 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLN QB 9 no 100.0 99.9 5.202 5.207 0.005 13 3 no 0.103 0 0 1 69 GLN QE 2 no 100.0 99.9 2.241 2.243 0.002 19 8 no 0.072 0 0 1 69 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 LEU QB 12 no 100.0 99.9 0.599 0.599 0.001 12 2 no 0.055 0 0 1 70 LEU QD 20 no 0.0 0.0 0.000 0.002 0.002 10 2 no 0.097 0 0 1 71 SER QB 29 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.071 0 0 1 72 ASN QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0 1 74 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 ILE QG 24 no 100.0 100.0 1.226 1.226 0.000 8 0 no 0.012 0 0 1 76 GLY QA 23 no 100.0 100.0 2.580 2.581 0.001 8 0 no 0.074 0 0 1 77 GLU QB 36 no 100.0 100.0 0.596 0.596 0.000 5 0 no 0.000 0 0 1 78 LEU QB 15 no 100.0 99.9 1.177 1.179 0.001 12 4 no 0.066 0 0 1 78 LEU QD 1 no 100.0 100.0 32.230 32.231 0.001 32 6 no 0.056 0 0 1 79 GLU QG 17 no 100.0 99.9 2.761 2.763 0.003 11 1 no 0.121 0 0 1 80 GLN QB 40 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0 1 80 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0 1 81 VAL QG 5 no 100.0 99.4 2.403 2.418 0.015 15 0 no 0.177 0 0 1 82 VAL QG 21 no 100.0 100.0 3.416 3.417 0.001 9 1 no 0.068 0 0 1 83 GLY QA 18 no 100.0 99.9 0.726 0.726 0.000 11 2 no 0.051 0 0 1 84 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 88 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 GLN QB 35 no 100.0 99.9 0.699 0.700 0.001 5 0 no 0.059 0 0 1 89 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0 1 90 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 91 HIS QB 14 no 100.0 99.9 2.580 2.582 0.001 12 3 no 0.066 0 0 1 93 PHE QB 16 no 100.0 99.9 1.811 1.812 0.001 11 0 no 0.058 0 0 1 94 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 97 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 97 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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