NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
388768 | 1n9c | 5597 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n9c save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 69 _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 30 _Stereo_assign_list.Total_e_low_states 0.061 _Stereo_assign_list.Total_e_high_states 11.709 _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 2 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 4 GLU QB 39 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.537 0 1 1 4 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 7 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 28 16 no 0.000 0 0 1 8 GLN QB 19 no 100.0 100.0 0.297 0.297 0.000 10 0 no 0.038 0 0 1 8 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 GLN QB 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0 1 9 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 LYS QB 18 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.190 0 0 1 10 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 CYS QB 12 no 90.0 100.0 0.095 0.095 0.000 14 5 no 0.000 0 0 1 13 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 CYS QB 31 no 30.0 100.0 0.003 0.003 0.000 8 2 no 0.000 0 0 1 15 HIS QB 3 no 100.0 100.0 0.806 0.806 0.000 25 8 no 0.041 0 0 1 16 GLY QA 27 no 100.0 100.0 0.245 0.245 0.000 9 0 no 0.037 0 0 1 17 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 ASP QB 44 no 6.7 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0 1 19 LEU QB 8 no 100.0 100.0 1.050 1.050 0.000 20 8 no 0.053 0 0 1 19 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 22 14 no 0.000 0 0 1 21 GLY QA 26 no 76.7 98.7 0.005 0.005 0.000 9 0 no 0.026 0 0 1 23 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 25 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 ILE QG 1 no 100.0 0.0 0.000 0.000 0.000 30 20 no 0.053 0 0 1 28 ASP QB 14 no 50.0 100.0 0.015 0.015 0.000 12 3 no 0.000 0 0 1 29 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 31 GLY QA 20 no 100.0 100.0 2.375 2.375 0.000 10 1 no 0.008 0 0 1 33 ASN QB 25 no 43.3 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0 1 34 TYR QB 10 no 100.0 100.0 1.509 1.509 0.000 16 7 no 0.016 0 0 1 35 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 36 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 37 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 37 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 38 GLU QB 6 no 100.0 99.9 0.911 0.912 0.001 22 6 no 0.066 0 0 1 38 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 40 LEU QB 17 no 96.7 94.6 0.141 0.150 0.008 10 0 no 0.113 0 0 1 40 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 23 6 no 0.000 0 0 1 41 ASP QB 38 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.058 0 0 1 42 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 LEU QD 9 no 100.0 100.0 0.643 0.643 0.000 19 3 no 0.000 0 0 1 45 ASN QB 43 no 100.0 99.6 0.924 0.928 0.004 5 0 no 0.080 0 0 1 46 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 47 GLN QB 35 no 10.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0 1 47 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 50 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 MET QG 41 no 100.0 0.0 0.000 0.004 0.004 5 0 no 0.363 0 0 1 52 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 53 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0 1 54 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 LYS QB 61 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.133 0 0 1 57 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 59 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 59 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 GLU QB 13 no 100.0 98.7 0.016 0.016 0.000 12 3 no 0.041 0 0 1 61 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 63 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 66 TRP QB 16 no 100.0 99.9 2.292 2.294 0.002 11 0 no 0.098 0 0 1 67 LEU QB 11 no 100.0 100.0 0.313 0.313 0.000 15 0 no 0.003 0 0 1 67 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0 1 69 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Friday, May 10, 2024 6:42:20 PM GMT (wattos1)