NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
419344 | 2ean | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ean save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 113 _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 0.001 _Stereo_assign_list.Total_e_high_states 174.219 _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 4 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 GLY QA 46 no 100.0 100.0 3.595 3.595 0.000 12 3 no 0.000 0 0 1 8 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 32 12 no 0.008 0 0 1 9 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 10 LYS QB 58 no 100.0 100.0 0.477 0.477 0.000 9 3 no 0.000 0 0 1 10 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 10 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 11 TRP QB 34 no 100.0 100.0 11.057 11.057 0.000 18 7 no 0.002 0 0 1 12 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 13 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 PRO QD 77 no 100.0 100.0 0.763 0.763 0.000 6 0 no 0.000 0 0 1 13 PRO QG 76 no 100.0 100.0 0.678 0.678 0.000 6 0 no 0.008 0 0 1 15 GLN QB 18 no 100.0 100.0 0.701 0.701 0.000 22 5 no 0.004 0 0 1 15 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 15 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 16 VAL QG 1 no 100.0 100.0 55.056 55.056 0.000 53 15 no 0.001 0 0 1 17 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.000 0 0 1 18 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 TRP QB 22 no 100.0 100.0 2.708 2.708 0.000 21 5 no 0.000 0 0 1 20 MET QB 21 no 100.0 100.0 2.473 2.473 0.000 21 4 no 0.002 0 0 1 20 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.002 0 0 1 21 LYS QB 42 no 100.0 100.0 0.822 0.822 0.000 14 4 no 0.004 0 0 1 21 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 21 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 LEU QB 12 no 100.0 100.0 1.767 1.767 0.001 24 12 no 0.026 0 0 1 23 LEU QD 2 no 100.0 100.0 17.756 17.756 0.000 40 9 no 0.001 0 0 1 24 ASP QB 17 no 100.0 100.0 0.974 0.974 0.000 23 10 no 0.000 0 0 1 25 ASP QB 74 no 100.0 100.0 1.177 1.177 0.000 6 0 no 0.000 0 0 1 26 CYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LEU QB 23 no 100.0 100.0 3.288 3.288 0.000 21 9 no 0.000 0 0 1 27 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0 1 28 GLN QB 55 no 100.0 100.0 1.182 1.182 0.000 10 2 no 0.000 0 0 1 28 GLN QE 7 no 100.0 100.0 2.917 2.917 0.000 27 11 no 0.003 0 0 1 28 GLN QG 50 no 100.0 100.0 3.056 3.056 0.000 11 3 no 0.000 0 0 1 29 GLN QB 73 no 100.0 100.0 0.553 0.553 0.000 6 0 no 0.000 0 0 1 29 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 TYR QB 10 no 100.0 100.0 1.478 1.478 0.000 24 5 no 0.003 0 0 1 31 ILE QG 31 no 100.0 100.0 2.179 2.179 0.000 18 3 no 0.000 0 0 1 32 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0 1 32 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 33 ASN QB 16 no 100.0 100.0 0.820 0.820 0.000 23 8 no 0.002 0 0 1 33 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0 1 34 PHE QB 6 no 100.0 100.0 4.923 4.923 0.000 27 7 no 0.001 0 0 1 35 GLU QB 56 no 100.0 100.0 5.775 5.775 0.000 10 4 no 0.000 0 0 1 35 GLU QG 40 no 100.0 100.0 0.478 0.478 0.000 16 5 no 0.001 0 0 1 36 ARG QB 54 no 100.0 100.0 0.458 0.458 0.000 10 2 no 0.001 0 0 1 36 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 36 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 GLU QB 41 no 100.0 100.0 0.317 0.317 0.000 15 2 no 0.000 0 0 1 37 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 38 LYS QB 82 no 100.0 100.0 1.513 1.513 0.000 5 2 no 0.000 0 0 1 38 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 39 ILE QG 33 no 100.0 100.0 1.780 1.780 0.000 18 7 no 0.000 0 0 1 40 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 GLY QA 4 no 100.0 100.0 4.470 4.470 0.000 30 12 no 0.000 0 0 1 42 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 GLN QB 38 no 100.0 100.0 3.442 3.442 0.000 17 2 no 0.000 0 0 1 43 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 43 GLN QG 45 no 100.0 100.0 1.414 1.414 0.000 12 0 no 0.000 0 0 1 44 LEU QB 36 no 100.0 100.0 1.200 1.200 0.000 18 9 no 0.000 0 0 1 44 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0 1 45 LEU QB 25 no 100.0 100.0 3.362 3.362 0.000 20 6 no 0.000 0 0 1 45 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.003 0 0 1 46 ARG QB 60 no 100.0 100.0 0.750 0.750 0.000 8 1 no 0.000 0 0 1 46 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 ILE QG 27 no 100.0 100.0 2.633 2.633 0.000 19 2 no 0.004 0 0 1 49 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 52 LEU QB 11 no 100.0 100.0 0.452 0.452 0.000 24 11 no 0.000 0 0 1 52 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 24 14 no 0.000 0 0 1 53 GLU QB 68 no 100.0 100.0 2.410 2.410 0.000 7 0 no 0.000 0 0 1 53 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 54 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 55 LEU QB 15 no 100.0 100.0 2.770 2.770 0.000 23 7 no 0.001 0 0 1 55 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.002 0 0 1 56 GLY QA 80 no 100.0 100.0 1.334 1.334 0.000 6 4 no 0.005 0 0 1 57 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 28 14 no 0.003 0 0 1 58 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0 1 59 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0 1 59 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 HIS QB 30 no 100.0 100.0 1.885 1.885 0.000 18 3 no 0.000 0 0 1 63 GLN QB 37 no 100.0 100.0 2.253 2.253 0.000 17 0 no 0.000 0 0 1 63 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 63 GLN QG 20 no 100.0 100.0 1.379 1.379 0.000 22 9 no 0.000 0 0 1 64 GLU QB 81 no 100.0 100.0 2.539 2.539 0.000 5 0 no 0.001 0 0 1 64 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 65 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0 1 65 LEU QD 24 no 100.0 100.0 5.361 5.361 0.000 20 5 no 0.000 0 0 1 66 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 LEU QB 28 no 100.0 100.0 0.806 0.806 0.000 19 4 no 0.001 0 0 1 67 LEU QD 39 no 0.0 0.0 0.000 0.000 0.000 16 4 no 0.003 0 0 1 68 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.003 0 0 1 71 ASP QB 49 no 100.0 100.0 0.870 0.870 0.000 11 0 no 0.002 0 0 1 72 LEU QB 47 no 100.0 100.0 1.846 1.846 0.000 12 4 no 0.000 0 0 1 72 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 73 LEU QB 14 no 100.0 100.0 2.318 2.318 0.000 23 6 no 0.005 0 0 1 73 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.005 0 0 1 74 CYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 76 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 77 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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