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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
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617037 |
5h7u ![]() ![]() |
36034 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5h7u save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 61 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 4.9 _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 0.050 _Stereo_assign_list.Total_e_high_states 63.082 _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 4 GLU QB 61 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.099 0 0 1 33 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0 1 37 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0 1 37 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 39 TRP QB 58 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0 1 47 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 55 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0 1 66 GLU QB 55 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.141 0 0 1 78 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0 1 81 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0 1 82 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 83 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 84 LEU QD 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.054 0 0 1 85 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.013 0 0 1 87 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 89 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 GLN QG 21 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.071 0 0 1 90 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0 1 91 VAL QG 2 no 100.0 100.0 9.313 9.314 0.001 20 0 no 0.058 0 0 1 92 TYR QB 23 no 100.0 100.0 1.487 1.487 0.000 5 0 no 0.046 0 0 1 93 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 93 ASN QD 11 yes 100.0 99.9 1.986 1.988 0.002 10 4 no 0.071 0 0 1 94 LYS QE 33 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.060 0 0 1 94 LYS QG 19 no 100.0 99.8 3.489 3.495 0.006 6 1 no 0.097 0 0 1 96 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 97 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 99 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 99 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 104 TRP QB 22 no 100.0 100.0 1.090 1.091 0.000 5 0 no 0.021 0 0 1 105 LEU QB 7 no 100.0 99.9 0.605 0.606 0.000 10 2 no 0.059 0 0 1 105 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0 1 107 ILE QG 16 no 100.0 99.8 0.869 0.870 0.001 7 0 no 0.066 0 0 1 109 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 109 ASN QD 6 yes 100.0 99.9 0.452 0.452 0.001 10 2 no 0.041 0 0 1 110 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 PHE QB 8 no 100.0 100.0 4.240 4.241 0.001 10 3 no 0.060 0 0 1 112 ASP QB 9 no 100.0 99.8 4.124 4.131 0.007 10 4 no 0.076 0 0 1 113 LEU QB 20 no 100.0 100.0 3.676 3.678 0.002 6 2 no 0.060 0 0 1 113 LEU QD 17 no 100.0 100.0 8.612 8.612 0.000 7 4 no 0.028 0 0 1 114 ILE QG 15 no 100.0 99.4 0.654 0.657 0.004 7 0 no 0.091 0 0 1 116 ARG QD 32 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0 1 116 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 117 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 117 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 118 LEU QB 12 no 100.0 100.0 0.639 0.639 0.000 9 2 no 0.027 0 0 1 118 LEU QD 1 no 100.0 100.0 15.656 15.661 0.005 40 12 no 0.060 0 0 1 119 VAL QG 13 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.072 0 0 1 120 ARG QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 122 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 122 GLN QE 3 yes 100.0 99.9 0.793 0.794 0.001 15 6 no 0.060 0 0 1 122 GLN QG 5 no 100.0 100.0 5.347 5.348 0.002 11 2 no 0.062 0 0 1 123 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 123 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 124 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 124 GLN QG 35 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0 1 126 TRP QB 34 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.099 0 0 stop_ save_
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