NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
443328 | 2keo | 16155 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2keo save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 95 _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 0.131 _Stereo_assign_list.Total_e_high_states 42.129 _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 21 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 22 LYS QG 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0 1 23 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 25 LEU QB 17 no 100.0 99.8 0.815 0.817 0.002 15 7 no 0.087 0 0 1 25 LEU QD 4 no 100.0 100.0 16.897 16.900 0.002 22 7 no 0.149 0 0 1 26 VAL QG 18 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.089 0 0 1 28 ILE QG 21 no 100.0 99.6 0.186 0.186 0.001 13 2 no 0.113 0 0 1 30 ASP QB 38 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.181 0 0 1 31 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 31 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 32 GLU QB 37 no 100.0 100.0 2.074 2.075 0.000 10 0 no 0.022 0 0 1 32 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.053 0 0 1 33 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 ASN QD 63 no 55.0 99.1 0.261 0.263 0.002 7 0 no 0.136 0 0 1 34 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 ASN QB 83 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.133 0 0 1 37 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 40 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 41 TRP QB 39 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0 1 43 VAL QG 14 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.133 0 0 1 44 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0 1 45 ASP QB 62 no 90.0 100.0 0.175 0.175 0.000 7 0 no 0.000 0 0 1 47 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 47 LYS QD 36 no 100.0 97.9 0.430 0.439 0.009 10 0 no 0.243 0 0 1 47 LYS QG 28 no 85.0 97.2 0.148 0.153 0.004 11 0 no 0.162 0 0 1 48 VAL QG 1 no 100.0 100.0 11.478 11.479 0.001 49 10 no 0.085 0 0 1 49 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 50 ASP QB 57 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.109 0 0 1 51 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 52 LYS QB 52 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.087 0 0 1 52 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 53 ASP QB 41 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.109 0 0 1 54 PHE QB 27 no 85.0 100.0 0.208 0.208 0.000 11 0 no 0.000 0 0 1 55 GLN QG 35 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.178 0 0 1 57 GLN QB 67 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.141 0 0 1 57 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.089 0 0 1 58 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 ASN QB 56 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.107 0 0 1 62 ASN QD 73 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.114 0 0 1 63 SER QB 50 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.218 0 0 1 64 ILE QG 2 no 100.0 100.0 0.113 0.113 0.000 24 2 no 0.012 0 0 1 65 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.045 0 0 1 67 GLN QB 29 no 100.0 100.0 0.184 0.184 0.000 11 4 no 0.000 0 0 1 67 GLN QE 22 no 100.0 100.0 0.243 0.243 0.000 13 6 no 0.000 0 0 1 67 GLN QG 15 no 95.0 99.7 0.540 0.541 0.001 15 2 no 0.130 0 0 1 68 PHE QB 34 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.078 0 0 1 71 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 71 GLU QG 3 no 100.0 100.0 1.449 1.449 0.000 22 4 no 0.032 0 0 1 72 ASP QB 8 no 50.0 91.7 0.034 0.037 0.003 20 6 no 0.185 0 0 1 73 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0 1 73 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 VAL QG 24 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.094 0 0 1 75 VAL QG 20 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.185 0 0 1 77 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.085 0 0 1 78 GLU QB 11 no 100.0 100.0 0.103 0.103 0.000 16 0 no 0.000 0 0 1 78 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 81 LEU QB 19 no 100.0 100.0 1.243 1.243 0.000 14 4 no 0.000 0 0 1 81 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 82 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 82 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.058 0 0 1 84 GLU QB 61 no 95.0 98.1 0.172 0.175 0.003 7 0 no 0.174 0 0 1 85 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 87 ARG QB 16 no 100.0 100.0 0.881 0.881 0.000 15 4 no 0.016 0 0 1 87 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 87 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 88 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 88 GLU QG 66 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.203 0 0 1 90 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 91 HIS QB 65 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.107 0 0 1 93 PHE QB 26 no 80.0 100.0 0.134 0.134 0.000 11 0 no 0.000 0 0 1 94 CYS QB 23 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.102 0 0 1 95 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 96 GLY QA 44 no 65.0 100.0 0.074 0.074 0.000 8 0 no 0.000 0 0 1 97 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.039 0 0 1 97 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 98 TYR QB 25 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.113 0 0 1 99 LEU QB 5 no 95.0 99.8 0.549 0.550 0.001 21 8 no 0.079 0 0 1 99 LEU QD 9 no 100.0 0.0 0.000 0.004 0.004 18 6 no 0.122 0 0 1 100 GLU QB 30 no 100.0 96.9 0.551 0.568 0.017 10 0 no 0.198 0 0 1 101 PRO QB 60 no 95.0 100.0 0.768 0.768 0.000 7 0 no 0.000 0 0 1 103 GLN QB 12 no 100.0 99.8 2.288 2.292 0.004 16 2 no 0.152 0 0 1 103 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 104 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 106 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 108 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 109 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 109 PRO QD 59 no 10.0 18.1 0.001 0.006 0.005 7 0 no 0.147 0 0 1 109 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 111 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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