NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
629649 | 5y0u | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5y0u 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 0.174 _Stereo_assign_list.Total_e_high_states 147.781 _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 10 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 14 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0 1 16 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 19 GLN QG 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.112 0 0 1 20 CYS QB 24 no 100.0 99.4 0.872 0.877 0.006 11 0 no 0.131 0 0 1 21 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 23 CYS QB 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0 1 24 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 28 PRO QB 47 no 100.0 98.6 0.891 0.903 0.012 6 0 no 0.113 0 0 1 30 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0 1 33 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 34 ILE QG 29 no 100.0 99.9 2.795 2.797 0.002 10 0 no 0.070 0 0 1 37 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 HIS QB 15 no 100.0 99.9 4.423 4.427 0.004 13 2 no 0.090 0 0 1 39 VAL QG 3 no 100.0 100.0 10.144 10.146 0.002 36 10 no 0.077 0 0 1 40 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 GLY QA 63 no 100.0 99.6 1.015 1.019 0.004 3 0 no 0.105 0 0 1 42 GLN QB 19 no 100.0 99.9 3.411 3.413 0.002 12 3 no 0.092 0 0 1 42 GLN QE 37 no 100.0 0.0 0.000 0.009 0.009 8 2 no 0.202 0 0 1 43 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0 1 46 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 47 PHE QB 26 no 100.0 99.9 2.877 2.879 0.002 11 3 no 0.092 0 0 1 48 VAL QG 22 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.061 0 0 1 50 LEU QD 5 no 100.0 100.0 6.048 6.049 0.001 23 5 no 0.056 0 0 1 52 LYS QB 23 no 100.0 99.8 1.168 1.170 0.002 11 0 no 0.085 0 0 1 56 VAL QG 10 no 100.0 99.8 5.235 5.248 0.013 14 1 no 0.159 0 0 1 57 TYR QB 31 no 100.0 99.9 3.559 3.562 0.002 10 1 no 0.075 0 0 1 58 ASN QB 25 no 100.0 99.8 0.203 0.203 0.000 11 3 no 0.050 0 0 1 58 ASN QD 13 no 100.0 99.4 2.330 2.344 0.015 14 4 no 0.168 0 0 1 60 PRO QB 21 no 100.0 99.6 1.621 1.627 0.006 12 4 no 0.117 0 0 1 60 PRO QG 50 no 100.0 99.8 0.469 0.470 0.001 5 0 no 0.061 0 0 1 61 SER QB 45 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0 1 63 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 GLN QB 9 no 100.0 99.9 2.893 2.895 0.002 17 6 no 0.084 0 0 1 64 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0 1 64 GLN QG 8 no 100.0 99.9 0.340 0.340 0.000 17 6 no 0.050 0 0 1 66 TRP QB 55 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.067 0 0 1 67 LEU QB 34 no 100.0 100.0 3.067 3.067 0.000 9 4 no 0.042 0 0 1 67 LEU QD 14 no 100.0 0.0 0.000 0.007 0.007 14 6 no 0.184 0 0 1 68 GLN QB 12 no 100.0 100.0 9.180 9.181 0.002 14 4 no 0.066 0 0 1 68 GLN QE 4 no 100.0 99.9 5.703 5.706 0.003 31 12 no 0.078 0 0 1 69 ARG QB 70 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.181 0 0 1 69 ARG QD 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.140 0 0 1 70 HIS QB 28 no 100.0 100.0 1.224 1.224 0.000 10 0 no 0.054 0 0 1 71 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0 1 72 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 72 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 74 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 75 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0 1 78 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 PRO QD 16 no 100.0 99.5 3.459 3.478 0.018 12 0 no 0.189 0 0 1 80 PHE QB 38 no 100.0 99.8 1.338 1.341 0.003 8 4 no 0.100 0 0 1 81 LYS QB 43 no 100.0 100.0 1.215 1.216 0.001 7 0 no 0.048 0 0 1 81 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.090 0 0 1 82 CYS QB 17 no 100.0 100.0 0.795 0.795 0.000 12 2 no 0.014 0 0 1 83 VAL QG 32 no 0.0 0.0 0.000 0.001 0.001 10 8 no 0.078 0 0 1 84 VAL QG 6 no 100.0 100.0 19.714 19.719 0.006 23 9 no 0.085 0 0 1 87 CYS QB 18 no 100.0 100.0 0.240 0.240 0.000 12 3 no 0.021 0 0 1 90 SER QB 52 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.096 0 0 1 91 PHE QB 33 no 100.0 100.0 0.625 0.625 0.000 9 0 no 0.034 0 0 1 93 SER QB 66 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.088 0 0 1 94 GLN QB 49 no 100.0 99.8 0.680 0.681 0.001 5 0 no 0.068 0 0 1 94 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.046 0 0 1 96 GLY QA 42 no 100.0 100.0 1.372 1.372 0.000 7 0 no 0.012 0 0 1 97 LEU QB 20 no 100.0 100.0 0.788 0.788 0.000 12 4 no 0.000 0 0 1 97 LEU QD 1 no 100.0 100.0 22.883 22.888 0.005 37 12 no 0.090 0 0 1 100 HIS QB 11 no 100.0 100.0 0.458 0.458 0.000 14 2 no 0.019 0 0 1 101 VAL QG 2 no 100.0 99.9 21.843 21.856 0.013 37 15 no 0.120 0 0 1 102 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 102 PRO QD 7 no 100.0 99.0 0.991 1.001 0.010 19 3 no 0.107 0 0 1 102 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 104 HIS QB 27 no 100.0 99.7 0.335 0.336 0.001 11 4 no 0.068 0 0 1 105 PHE QB 48 no 100.0 99.9 1.401 1.402 0.001 5 0 no 0.099 0 0 1 108 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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