NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
496619 | 2l8v | 17429 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8v save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 63 _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 0.048 _Stereo_assign_list.Total_e_high_states 109.052 _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 VAL QG 17 no 100.0 100.0 1.351 1.351 0.000 15 0 no 0.044 0 0 1 5 LEU QB 25 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.063 0 0 1 5 LEU QD 2 no 100.0 99.9 8.423 8.428 0.005 31 12 no 0.246 0 0 1 6 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 TRP QB 27 no 0.0 0.0 0.000 0.004 0.004 6 2 no 0.246 0 0 1 13 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 14 LEU QD 4 no 100.0 100.0 5.610 5.613 0.003 25 5 no 0.149 0 0 1 15 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 VAL QG 3 no 100.0 100.0 4.011 4.012 0.001 26 10 no 0.084 0 0 1 18 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 VAL QG 5 no 100.0 100.0 7.972 7.972 0.000 24 4 no 0.029 0 0 1 37 LEU QD 7 no 100.0 99.9 3.096 3.099 0.002 23 3 no 0.137 0 0 1 38 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LEU QD 19 no 100.0 100.0 5.462 5.462 0.001 14 0 no 0.081 0 0 1 44 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 44 LEU QD 9 no 100.0 100.0 2.221 2.221 0.000 23 8 no 0.004 0 0 1 51 VAL QG 10 no 100.0 100.0 5.131 5.131 0.000 19 1 no 0.022 0 0 1 53 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 VAL QG 12 no 100.0 100.0 3.345 3.346 0.001 19 3 no 0.073 0 0 1 58 VAL QG 13 no 100.0 100.0 2.206 2.207 0.001 18 4 no 0.072 0 0 1 60 LYS QE 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0 1 60 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 LYS QE 63 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.117 0 0 1 69 LEU QD 20 no 100.0 99.9 7.943 7.952 0.009 14 5 no 0.196 0 0 1 77 VAL QG 16 no 100.0 99.7 2.614 2.620 0.007 17 3 no 0.288 0 0 1 79 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 LEU QD 23 no 100.0 100.0 3.882 3.883 0.001 8 0 no 0.081 0 0 1 82 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 LEU QD 8 no 100.0 100.0 7.852 7.854 0.002 23 4 no 0.085 0 0 1 86 LEU QD 18 no 100.0 100.0 7.735 7.737 0.001 15 1 no 0.134 0 0 1 91 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 VAL QG 15 no 100.0 100.0 11.000 11.000 0.000 17 2 no 0.053 0 0 1 97 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 98 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 HIS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 1 100 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0 1 100 LEU QD 11 no 100.0 100.0 3.047 3.047 0.000 19 2 no 0.035 0 0 1 101 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 102 LEU QD 1 no 100.0 100.0 10.526 10.530 0.004 33 4 no 0.116 0 0 1 104 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 ASN QD 41 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0 1 106 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.059 0 0 1 106 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 108 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 109 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 119 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 120 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 121 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 127 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 129 VAL QG 14 no 100.0 100.0 2.645 2.646 0.001 17 0 no 0.103 0 0 1 130 VAL QG 6 no 100.0 100.0 2.932 2.933 0.001 23 3 no 0.065 0 0 1 134 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 136 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 136 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.026 0 0 stop_ save_
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