NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
646060 | 6ohx | 30598 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ohx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 81 _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 0.012 _Stereo_assign_list.Total_e_high_states 142.602 _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 3 GLU QB 42 no 100.0 100.0 0.530 0.530 0.000 8 4 no 0.017 0 0 1 3 GLU QG 30 no 100.0 100.0 0.823 0.823 0.000 9 2 no 0.000 0 0 1 4 VAL QG 2 no 100.0 100.0 41.732 41.732 0.000 45 23 no 0.017 0 0 1 5 ARG QB 41 no 100.0 100.0 0.671 0.671 0.000 8 4 no 0.000 0 0 1 5 ARG QD 7 no 100.0 100.0 1.929 1.929 0.000 18 6 no 0.004 0 0 1 5 ARG QG 21 no 100.0 100.0 2.739 2.739 0.000 10 0 no 0.011 0 0 1 6 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 9 ILE QG 10 no 100.0 100.0 3.812 3.813 0.000 16 1 no 0.019 0 0 1 11 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 11 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 11 GLN QG 23 no 100.0 100.0 0.656 0.656 0.000 10 5 no 0.035 0 0 1 12 PRO QB 61 no 100.0 100.0 2.373 2.373 0.000 4 1 no 0.000 0 0 1 12 PRO QD 43 no 100.0 100.0 0.266 0.266 0.000 8 6 no 0.000 0 0 1 12 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 ASN QD 17 no 100.0 100.0 0.957 0.957 0.000 12 0 no 0.024 0 0 1 15 CYS QB 19 no 100.0 100.0 0.605 0.605 0.000 11 4 no 0.000 0 0 1 16 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 ARG QB 44 no 100.0 100.0 0.466 0.466 0.000 7 0 no 0.000 0 0 1 22 ASP QB 47 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.061 0 0 1 23 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 26 ASN QB 26 no 100.0 100.0 2.937 2.937 0.000 9 1 no 0.029 0 0 1 26 ASN QD 25 no 100.0 100.0 1.484 1.484 0.000 9 0 no 0.013 0 0 1 27 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0 1 28 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 28 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 29 CYS QB 8 no 100.0 100.0 4.522 4.522 0.000 17 4 no 0.005 0 0 1 30 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0 1 31 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0 1 31 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 HIS QB 11 no 100.0 100.0 7.534 7.534 0.000 16 3 no 0.006 0 0 1 33 GLY QA 63 no 100.0 100.0 3.003 3.003 0.000 4 4 no 0.011 0 0 1 35 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0 1 35 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 GLY QA 13 no 100.0 99.9 2.245 2.246 0.001 16 5 no 0.042 0 0 1 38 GLU QB 52 no 100.0 100.0 0.784 0.784 0.000 5 0 no 0.010 0 0 1 38 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 39 CYS QB 55 no 100.0 100.0 1.342 1.342 0.000 4 0 no 0.000 0 0 1 40 LYS QB 29 no 100.0 100.0 1.503 1.503 0.000 9 2 no 0.038 0 0 1 40 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0 1 40 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 40 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.015 0 0 1 41 TRP QB 51 no 100.0 100.0 0.434 0.434 0.000 5 0 no 0.000 0 0 1 44 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 CYS QB 16 no 100.0 100.0 2.029 2.029 0.000 12 0 no 0.005 0 0 1 50 TRP QB 3 no 100.0 100.0 2.434 2.434 0.000 28 12 no 0.015 0 0 1 51 CYS QB 4 no 100.0 100.0 2.825 2.825 0.000 23 9 no 0.008 0 0 1 52 VAL QG 14 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.082 0 0 1 53 LYS QB 9 no 100.0 99.9 3.947 3.949 0.002 17 7 no 0.058 0 0 1 53 LYS QD 38 no 100.0 100.0 1.857 1.857 0.000 8 4 no 0.007 0 0 1 53 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 53 LYS QG 6 no 100.0 100.0 1.831 1.831 0.000 18 6 no 0.026 0 0 1 54 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 54 LEU QD 1 no 100.0 100.0 30.153 30.153 0.001 46 20 no 0.037 0 0 1 55 PRO QB 28 no 100.0 100.0 1.188 1.188 0.000 9 2 no 0.009 0 0 1 55 PRO QD 5 no 100.0 99.9 2.924 2.926 0.002 18 6 no 0.058 0 0 1 55 PRO QG 15 no 100.0 100.0 3.394 3.394 0.000 14 6 no 0.012 0 0 1 56 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 57 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 58 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0 1 59 PRO QB 48 no 100.0 100.0 0.788 0.788 0.000 6 1 no 0.009 0 0 1 59 PRO QD 18 no 100.0 100.0 1.447 1.447 0.000 12 3 no 0.000 0 0 1 59 PRO QG 27 no 100.0 100.0 1.344 1.344 0.000 9 2 no 0.008 0 0 1 60 ILE QG 33 no 100.0 100.0 2.347 2.347 0.000 8 1 no 0.009 0 0 1 61 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 63 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 65 LYS QB 65 no 100.0 100.0 0.734 0.734 0.000 3 0 no 0.000 0 0 1 65 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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