NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
461184 | 2dl7 | 11220 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dl7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 73 _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 0.000 _Stereo_assign_list.Total_e_high_states 189.705 _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 8 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0 1 10 PHE QB 16 no 100.0 100.0 0.954 0.954 0.000 15 1 no 0.001 0 0 1 11 VAL QG 3 no 100.0 100.0 29.732 29.732 0.000 32 4 no 0.002 0 0 1 12 LYS QB 12 no 100.0 100.0 1.142 1.142 0.000 18 4 no 0.002 0 0 1 12 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.002 0 0 1 12 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 LEU QB 26 no 100.0 100.0 0.821 0.821 0.000 12 3 no 0.000 0 0 1 14 LEU QD 6 no 100.0 100.0 10.708 10.708 0.000 25 9 no 0.000 0 0 1 15 TYR QB 31 no 100.0 100.0 4.161 4.161 0.000 11 6 no 0.001 0 0 1 16 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 17 TYR QB 23 no 100.0 100.0 1.284 1.284 0.000 13 3 no 0.004 0 0 1 18 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 18 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 19 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 20 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 20 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 GLU QB 13 no 100.0 100.0 2.174 2.174 0.000 18 6 no 0.002 0 0 1 24 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 25 LEU QB 10 no 100.0 100.0 2.449 2.449 0.000 20 8 no 0.002 0 0 1 25 LEU QD 1 no 100.0 100.0 10.165 10.165 0.000 47 12 no 0.002 0 0 1 26 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 PHE QB 27 no 100.0 100.0 1.201 1.201 0.000 12 4 no 0.000 0 0 1 28 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 PRO QD 25 no 100.0 100.0 1.847 1.847 0.000 13 4 no 0.000 0 0 1 28 PRO QG 44 no 100.0 100.0 3.128 3.128 0.000 6 0 no 0.000 0 0 1 29 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 32 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 ILE QG 17 no 100.0 100.0 0.301 0.301 0.000 14 1 no 0.000 0 0 1 34 ARG QB 21 no 100.0 100.0 1.876 1.876 0.000 14 5 no 0.000 0 0 1 34 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 34 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 35 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.001 0 0 1 36 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 37 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 39 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 40 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 46 PHE QB 24 no 100.0 100.0 1.811 1.811 0.000 13 4 no 0.000 0 0 1 47 TRP QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 48 GLU QB 20 no 100.0 100.0 4.726 4.726 0.000 14 4 no 0.000 0 0 1 48 GLU QG 19 no 100.0 100.0 1.980 1.980 0.000 14 2 no 0.001 0 0 1 49 GLY QA 11 no 100.0 100.0 2.373 2.373 0.000 19 3 no 0.001 0 0 1 50 GLU QB 9 no 100.0 100.0 6.322 6.322 0.000 21 7 no 0.001 0 0 1 50 GLU QG 8 no 100.0 100.0 1.736 1.736 0.000 21 4 no 0.001 0 0 1 51 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 52 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 55 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.001 0 0 1 56 GLY QA 30 no 100.0 100.0 1.369 1.369 0.000 11 4 no 0.002 0 0 1 57 VAL QG 4 no 100.0 100.0 41.977 41.977 0.000 30 13 no 0.001 0 0 1 58 PHE QB 15 no 100.0 100.0 5.024 5.024 0.000 17 8 no 0.002 0 0 1 59 PRO QB 37 no 100.0 100.0 1.892 1.892 0.000 9 1 no 0.003 0 0 1 59 PRO QD 14 no 100.0 100.0 2.151 2.151 0.000 18 7 no 0.000 0 0 1 59 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 60 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.001 0 0 1 61 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 62 LEU QB 7 no 100.0 100.0 5.082 5.082 0.000 23 10 no 0.018 0 0 1 62 LEU QD 5 no 100.0 100.0 25.805 25.805 0.000 28 14 no 0.009 0 0 1 63 VAL QG 2 no 100.0 100.0 15.512 15.512 0.000 35 5 no 0.004 0 0 1 64 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 65 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0 1 66 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 69 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 stop_ save_
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