NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
490236 | 2l3a | 17175 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l3a save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 96 _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 0.069 _Stereo_assign_list.Total_e_high_states 141.898 _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 LYS QB 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.146 0 0 1 6 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0 1 9 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 10 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 GLU QG 22 no 45.0 98.7 0.132 0.134 0.002 9 0 no 0.124 0 0 1 13 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 15 LEU QD 8 no 100.0 99.8 1.816 1.820 0.004 32 2 no 0.107 0 0 1 16 LEU QD 6 no 100.0 99.8 2.178 2.182 0.004 42 0 no 0.130 0 0 1 18 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 18 LEU QD 2 no 100.0 100.0 20.150 20.151 0.001 57 14 no 0.054 0 0 1 20 GLU QB 36 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.025 0 0 1 21 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLY QA 86 no 10.0 100.0 0.029 0.029 0.000 2 0 no 0.000 0 0 1 25 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LYS QB 94 no 35.0 100.0 0.002 0.002 0.000 2 2 no 0.000 0 0 1 27 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0 1 31 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 32 VAL QG 12 no 100.0 100.0 7.704 7.704 0.000 28 2 no 0.029 0 0 1 40 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 1 41 PHE QB 40 no 100.0 100.0 0.002 0.002 0.000 6 2 no 0.213 0 0 1 43 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 PRO QD 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0 1 48 PRO QG 96 no 25.0 99.9 0.098 0.098 0.000 1 0 no 0.034 0 0 1 52 LYS QB 26 no 10.0 69.5 0.005 0.008 0.002 8 0 no 0.189 0 0 1 52 LYS QD 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0 1 53 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 54 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 56 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0 1 57 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 LEU QD 14 no 100.0 99.9 4.342 4.345 0.003 19 2 no 0.213 0 0 1 62 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 GLN QE 18 no 100.0 99.8 0.721 0.723 0.001 13 4 no 0.108 0 0 1 65 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 67 MET QG 16 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.023 0 0 1 68 VAL QG 4 no 100.0 100.0 10.509 10.512 0.003 54 18 no 0.132 0 0 1 69 ASP QB 75 no 95.0 92.5 0.000 0.000 0.000 2 0 no 0.042 0 0 1 71 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.021 0 0 1 72 LYS QG 33 no 75.0 100.0 0.271 0.271 0.000 6 0 no 0.006 0 0 1 74 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0 1 75 LEU QD 10 no 100.0 100.0 23.159 23.165 0.006 32 8 no 0.090 0 0 2 2 LYS QB 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.147 0 0 2 6 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0 2 9 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0 2 10 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 11 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 12 GLU QG 21 no 45.0 98.3 0.077 0.078 0.001 9 0 no 0.084 0 0 2 13 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 14 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 15 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 2 15 LEU QD 7 no 95.0 99.6 2.252 2.261 0.009 32 2 no 0.160 0 0 2 16 LEU QD 5 no 100.0 99.8 2.784 2.790 0.006 42 0 no 0.129 0 0 2 18 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 2 18 LEU QD 1 no 100.0 100.0 22.922 22.923 0.001 57 14 no 0.048 0 0 2 20 GLU QB 32 no 100.0 88.4 0.000 0.000 0.000 6 0 no 0.051 0 0 2 21 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 23 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 24 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 25 TRP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 27 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.048 0 0 2 27 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 30 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0 2 31 ARG QB 27 no 5.0 99.8 0.017 0.017 0.000 8 4 no 0.025 0 0 2 31 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 2 32 VAL QG 11 no 100.0 100.0 7.320 7.321 0.001 28 2 no 0.101 0 0 2 40 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 41 PHE QB 38 no 10.0 99.8 0.046 0.046 0.000 6 2 no 0.041 0 0 2 43 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 48 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 48 PRO QG 95 no 15.0 99.7 0.144 0.145 0.000 1 0 no 0.071 0 0 2 52 LYS QB 24 no 5.0 36.3 0.002 0.006 0.004 8 0 no 0.232 0 0 2 52 LYS QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0 2 53 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 54 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 55 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0 2 56 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0 2 57 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 59 LEU QD 13 no 100.0 100.0 3.311 3.312 0.001 19 2 no 0.066 0 0 2 62 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 65 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 65 GLN QE 17 no 100.0 99.8 1.454 1.457 0.003 13 4 no 0.199 0 0 2 65 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 2 67 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.029 0 0 2 68 VAL QG 3 no 100.0 100.0 10.323 10.326 0.002 54 18 no 0.065 0 0 2 69 ASP QB 56 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.016 0 0 2 71 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.033 0 0 2 72 LYS QG 29 no 90.0 99.8 0.313 0.314 0.001 6 0 no 0.082 0 0 2 74 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0 2 75 LEU QD 9 no 100.0 100.0 19.744 19.751 0.007 32 8 no 0.094 0 0 stop_ save_
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