NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
414497 | 2cte | 11139 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cte save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 102 _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 0.002 _Stereo_assign_list.Total_e_high_states 168.603 _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 8 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 12 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 13 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 13 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 16 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.017 0 0 1 21 VAL QG 13 no 100.0 100.0 11.244 11.244 0.000 18 3 no 0.027 0 0 1 23 ILE QG 35 no 100.0 100.0 2.478 2.478 0.000 12 2 no 0.015 0 0 1 24 PRO QB 72 no 100.0 100.0 0.722 0.722 0.000 5 0 no 0.006 0 0 1 24 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 25 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0 1 25 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 25 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 26 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 1 27 HIS QB 26 no 100.0 100.0 1.521 1.521 0.000 14 1 no 0.010 0 0 1 28 HIS QB 44 no 100.0 100.0 0.443 0.443 0.000 10 0 no 0.007 0 0 1 29 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 29 ARG QG 39 no 100.0 100.0 2.165 2.165 0.000 11 0 no 0.001 0 0 1 30 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 31 VAL QG 3 no 100.0 100.0 21.555 21.555 0.000 22 3 no 0.002 0 0 1 32 ILE QG 17 no 100.0 100.0 2.716 2.716 0.000 17 3 no 0.006 0 0 1 33 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 34 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LYS QB 50 no 100.0 100.0 1.329 1.329 0.000 9 4 no 0.000 0 0 1 38 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0 1 38 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0 1 39 LEU QB 31 no 100.0 100.0 0.436 0.436 0.000 13 5 no 0.036 0 0 1 39 LEU QD 4 no 100.0 100.0 12.013 12.013 0.000 22 9 no 0.000 0 0 1 40 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 41 ASP QB 48 no 100.0 100.0 0.363 0.363 0.000 9 0 no 0.000 0 0 1 42 LEU QB 30 no 100.0 100.0 0.328 0.328 0.000 14 5 no 0.002 0 0 1 42 LEU QD 5 no 100.0 100.0 5.922 5.922 0.000 21 10 no 0.006 0 0 1 43 GLU QG 2 no 100.0 100.0 1.145 1.145 0.000 23 5 no 0.000 0 0 1 44 LEU QB 37 no 100.0 100.0 0.570 0.570 0.000 12 3 no 0.027 0 0 1 44 LEU QD 41 no 100.0 100.0 4.653 4.653 0.000 11 3 no 0.000 0 0 1 45 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 49 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 49 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ILE QG 12 no 100.0 100.0 1.576 1.576 0.000 18 3 no 0.002 0 0 1 51 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0 1 52 ILE QG 19 no 100.0 100.0 1.029 1.029 0.000 17 5 no 0.011 0 0 1 53 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 53 PRO QD 18 no 100.0 100.0 0.838 0.838 0.000 17 5 no 0.003 0 0 1 53 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0 1 54 ARG QB 25 no 100.0 100.0 1.637 1.638 0.000 15 7 no 0.014 0 0 1 54 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0 1 55 PRO QB 87 no 100.0 100.0 0.333 0.333 0.000 3 0 no 0.002 0 0 1 55 PRO QD 24 no 100.0 100.0 1.145 1.145 0.000 16 8 no 0.014 0 0 1 56 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ASP QB 29 no 100.0 100.0 1.218 1.218 0.000 14 5 no 0.000 0 0 1 58 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 PRO QG 102 no 100.0 100.0 0.967 0.967 0.000 1 0 no 0.000 0 0 1 59 SER QB 23 no 100.0 100.0 0.693 0.693 0.000 16 6 no 0.017 0 0 1 60 ASN QB 8 no 100.0 100.0 1.508 1.508 0.000 19 3 no 0.012 0 0 1 60 ASN QD 34 no 100.0 100.0 2.382 2.382 0.000 12 2 no 0.009 0 0 1 61 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0 1 61 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 61 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 ILE QG 7 no 100.0 100.0 3.984 3.984 0.000 20 7 no 0.004 0 0 1 63 LYS QB 1 no 100.0 100.0 1.586 1.586 0.000 23 4 no 0.020 0 0 1 64 ILE QG 45 no 100.0 100.0 2.222 2.222 0.000 10 1 no 0.012 0 0 1 66 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.006 0 0 1 68 LYS QB 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0 1 68 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 69 GLU QB 61 no 100.0 100.0 0.503 0.503 0.000 7 2 no 0.003 0 0 1 69 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 GLY QA 15 no 100.0 100.0 3.592 3.592 0.000 18 7 no 0.004 0 0 1 71 ILE QG 6 no 100.0 100.0 5.251 5.251 0.000 20 4 no 0.001 0 0 1 72 GLU QB 51 no 100.0 100.0 2.743 2.743 0.000 8 0 no 0.004 0 0 1 72 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 73 LYS QB 9 no 100.0 100.0 3.010 3.010 0.000 19 4 no 0.004 0 0 1 73 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 ARG QB 16 no 100.0 100.0 2.613 2.613 0.000 17 3 no 0.016 0 0 1 75 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 76 HIS QB 49 no 100.0 100.0 1.268 1.268 0.000 9 3 no 0.016 0 0 1 77 GLU QB 42 no 100.0 100.0 1.118 1.118 0.000 11 4 no 0.002 0 0 1 77 GLU QG 22 no 100.0 100.0 1.504 1.504 0.000 16 2 no 0.000 0 0 1 78 VAL QG 14 no 100.0 100.0 18.363 18.363 0.000 18 4 no 0.002 0 0 1 79 LEU QB 32 no 100.0 100.0 3.867 3.867 0.000 13 6 no 0.000 0 0 1 79 LEU QD 20 no 100.0 100.0 17.054 17.054 0.000 17 7 no 0.000 0 0 1 80 LEU QB 28 no 100.0 100.0 4.503 4.503 0.000 14 5 no 0.000 0 0 1 80 LEU QD 27 no 100.0 100.0 5.574 5.574 0.000 14 4 no 0.000 0 0 1 81 ILE QG 54 no 100.0 100.0 0.502 0.502 0.000 8 1 no 0.000 0 0 1 84 GLU QB 40 no 100.0 100.0 1.436 1.436 0.000 11 2 no 0.001 0 0 1 84 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 85 GLN QB 36 no 100.0 100.0 1.577 1.577 0.000 12 3 no 0.012 0 0 1 85 GLN QE 10 no 100.0 100.0 2.740 2.740 0.000 19 9 no 0.003 0 0 1 85 GLN QG 11 no 100.0 100.0 0.663 0.663 0.000 18 2 no 0.000 0 0 1 87 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0 1 87 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 88 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 88 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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