NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
561817 | 2luy | 18546 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2luy save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 91 _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 0.535 _Stereo_assign_list.Total_e_high_states 49.262 _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 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 3 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 5 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 6 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 7 ASN QB 32 no 0.0 0.0 0.000 0.002 0.002 12 0 no 0.090 0 0 1 10 LEU QB 8 no 100.0 0.0 0.000 0.043 0.043 19 10 no 0.371 0 0 1 10 LEU QD 5 no 95.0 96.8 0.391 0.404 0.013 25 13 no 0.215 0 0 1 11 ILE QG 21 no 45.0 65.6 0.032 0.048 0.017 14 0 no 0.291 0 0 1 12 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 MET QG 62 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.140 0 0 1 13 CYS QB 20 no 15.0 78.9 0.009 0.012 0.003 14 0 no 0.155 0 0 1 14 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 14 MET QG 27 no 100.0 0.0 0.000 0.001 0.001 13 2 no 0.086 0 0 1 15 ARG QD 19 no 100.0 0.0 0.000 0.012 0.012 14 0 no 0.347 0 0 1 16 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 17 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 17 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 18 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 VAL QG 6 no 100.0 98.6 2.731 2.769 0.039 24 3 no 0.341 0 0 1 20 LYS QB 55 no 100.0 0.0 0.000 0.017 0.017 7 0 no 0.387 0 0 1 21 GLY QA 10 no 10.0 1.6 0.001 0.039 0.038 18 4 no 0.335 0 0 1 23 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 25 TYR QB 16 no 100.0 100.0 1.594 1.594 0.000 15 0 no 0.093 0 0 1 26 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0 1 27 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 29 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 30 TRP QB 25 no 75.0 90.8 0.049 0.054 0.005 13 0 no 0.154 0 0 1 32 LYS QE 82 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.152 0 0 1 36 PHE QB 49 no 100.0 0.0 0.000 0.027 0.027 8 2 no 0.202 0 0 1 38 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 38 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 38 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 40 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0 1 42 VAL QG 4 no 100.0 99.4 7.643 7.686 0.043 27 4 no 0.202 0 0 1 43 SER QB 69 no 40.0 65.2 0.018 0.028 0.010 5 0 no 0.237 0 0 1 44 VAL QG 2 no 100.0 99.0 1.930 1.949 0.020 41 4 no 0.386 0 0 1 46 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 47 PRO QB 7 no 100.0 0.0 0.000 0.005 0.005 21 8 no 0.161 0 0 1 47 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 48 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 VAL QG 1 no 100.0 99.8 19.763 19.801 0.037 44 6 no 0.270 0 0 1 51 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 54 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.035 0 0 1 55 GLN QG 36 no 100.0 0.0 0.000 0.003 0.003 11 0 no 0.117 0 0 1 56 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 56 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.026 0 0 1 57 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 58 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 61 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 62 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0 1 63 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 64 CYS QB 17 no 100.0 0.0 0.000 0.028 0.028 14 0 no 0.272 0 0 1 67 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 69 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 72 GLY QA 35 no 100.0 0.0 0.000 0.029 0.029 11 0 no 0.248 0 0 1 73 ILE QG 14 no 10.0 4.6 0.000 0.001 0.001 17 0 no 0.091 0 0 1 74 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 75 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 PHE QB 42 no 100.0 0.0 0.000 0.020 0.020 9 0 no 0.350 0 0 1 77 SER QB 37 no 50.0 99.9 0.294 0.295 0.000 11 2 no 0.072 0 0 1 78 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 80 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 80 GLN QG 90 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.135 0 0 1 81 ARG QD 30 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.138 0 0 1 81 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0 1 82 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 83 VAL QG 3 no 100.0 99.6 8.724 8.762 0.038 30 4 no 0.402 0 0 1 84 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0 1 84 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0 1 85 ASP QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0 1 86 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0 1 86 PRO QD 9 no 100.0 0.0 0.000 0.006 0.006 19 11 no 0.240 0 0 1 86 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0 1 87 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0 1 87 ARG QD 12 no 5.0 38.5 0.001 0.001 0.001 18 8 no 0.105 0 0 1 87 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 88 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 89 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 89 GLN QE 22 no 100.0 0.0 0.000 0.012 0.012 14 2 no 0.200 0 0 1 90 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0 1 91 CYS QB 15 no 100.0 0.0 0.000 0.048 0.048 16 0 no 0.497 0 0 1 92 VAL QG 11 no 100.0 99.9 5.307 5.312 0.005 18 6 no 0.135 0 0 1 93 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.045 0 0 1 95 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 ARG QB 50 no 40.0 99.3 0.239 0.240 0.002 7 0 no 0.112 0 0 1 97 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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