NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
381887 | 1j8i | 5042 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j8i save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 78 _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 0.135 _Stereo_assign_list.Total_e_high_states 0.205 _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 1 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 2 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0 1 3 SER QB 11 no 0.0 0.0 0.000 0.004 0.004 12 4 no 0.117 0 0 1 4 GLU QB 29 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.168 0 0 1 4 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0 1 6 SER QB 78 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.101 0 0 1 7 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0 1 8 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 LYS QG 38 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.235 0 0 1 9 ARG QB 37 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.054 0 0 1 14 LEU QB 36 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.064 0 0 1 14 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0 1 17 GLN QB 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0 1 18 ARG QB 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0 1 18 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 19 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 20 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 21 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0 1 22 SER QB 63 no 0.0 0.0 0.000 0.023 0.023 4 0 no 0.245 0 0 1 23 ARG QB 28 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.141 0 0 1 23 ARG QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.072 0 0 1 24 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0 1 25 LYS QB 8 no 100.0 0.0 0.000 0.005 0.005 14 0 no 0.204 0 0 1 25 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.065 0 0 1 25 LYS QG 26 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.265 0 0 1 27 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 29 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0 1 31 GLU QB 16 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.157 0 0 1 31 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0 1 32 GLY QA 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.157 0 0 1 34 LEU QB 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.136 0 0 1 34 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 ARG QG 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.175 0 0 1 37 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0 1 38 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 ILE QG 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0 1 42 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 42 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.071 0 0 1 43 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 44 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 45 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.074 0 0 1 46 LYS QD 41 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.074 0 0 1 47 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 48 CYS QB 9 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.086 0 0 1 50 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0 1 51 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 51 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 52 GLN QB 21 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.218 0 0 1 52 GLN QG 40 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.108 0 0 1 55 TRP QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 56 VAL QG 2 no 60.0 100.0 0.061 0.061 0.000 25 2 no 0.000 0 0 1 57 ARG QG 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0 1 58 ASP QB 14 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.171 0 0 1 59 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.000 0 0 1 60 VAL QG 5 no 45.0 100.0 0.009 0.009 0.000 20 2 no 0.000 0 0 1 61 ARG QG 33 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.237 0 0 1 62 SER QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0 1 63 MET QB 32 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.416 0 0 1 63 MET QG 10 no 100.0 0.0 0.000 0.012 0.012 14 8 no 0.269 0 0 1 64 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0 1 65 ARG QG 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.115 0 0 1 66 LYS QG 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0 1 67 SER QB 70 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.251 0 0 1 68 ASN QB 54 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.136 0 0 1 70 ARG QB 53 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0 1 73 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 MET QG 52 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.390 0 0 1 74 ILE QG 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0 1 77 LYS QB 19 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.088 0 0 1 78 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 78 PRO QD 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 82 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0 1 83 GLN QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.174 0 0 1 86 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0 1 91 LEU QB 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0 1 91 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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