NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
513333 | 2lbm | 17569 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbm save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 30 _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 25 _Stereo_assign_list.Total_e_low_states 0.063 _Stereo_assign_list.Total_e_high_states 18.026 _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 17 CYS QB 6 no 100.0 99.9 4.760 4.764 0.004 6 0 no 0.080 0 0 1 20 CYS QB 30 no 100.0 98.3 0.634 0.645 0.011 2 0 no 0.114 0 0 1 22 GLN QB 25 no 100.0 100.0 0.837 0.837 0.000 4 0 no 0.000 0 0 1 25 ASN QB 29 no 100.0 100.0 0.030 0.030 0.000 2 0 no 0.008 0 0 1 28 GLN QB 28 no 100.0 100.0 0.059 0.059 0.000 2 0 no 0.000 0 0 1 35 HIS QB 24 no 100.0 98.4 0.050 0.051 0.001 4 0 no 0.075 0 0 1 41 LEU QB 23 no 100.0 99.5 0.054 0.054 0.000 4 0 no 0.032 0 0 1 43 CYS QB 26 no 100.0 100.0 0.780 0.780 0.000 3 0 no 0.044 0 0 1 45 ASN QB 22 no 100.0 100.0 0.527 0.527 0.000 4 0 no 0.000 0 0 1 46 CYS QB 27 no 100.0 100.0 0.432 0.432 0.000 2 0 no 0.000 0 0 1 49 TYR QB 21 no 100.0 96.7 0.042 0.043 0.001 4 0 no 0.067 0 0 1 54 ASP QB 20 no 100.0 100.0 0.695 0.695 0.000 4 0 no 0.000 0 0 1 66 CYS QB 5 no 100.0 98.4 0.052 0.053 0.001 6 0 no 0.075 0 0 1 69 CYS QB 8 no 100.0 100.0 0.785 0.785 0.000 5 0 no 0.000 0 0 1 71 GLU QB 19 no 100.0 99.4 0.865 0.871 0.005 4 0 no 0.095 0 0 1 78 CYS QB 4 no 100.0 100.0 1.185 1.185 0.000 6 0 no 0.012 0 0 1 81 CYS QB 7 no 100.0 100.0 0.754 0.754 0.000 5 0 no 0.000 0 0 1 85 PHE QB 18 no 100.0 100.0 0.528 0.528 0.000 4 0 no 0.000 0 0 1 86 CYS QB 2 no 100.0 100.0 0.609 0.609 0.000 7 0 no 0.000 0 0 1 89 CYS QB 3 no 100.0 100.0 0.863 0.863 0.000 6 0 no 0.035 0 0 1 99 LEU QB 17 no 100.0 99.8 0.053 0.054 0.000 4 0 no 0.031 0 0 1 109 TRP QB 16 no 100.0 96.6 0.056 0.058 0.002 4 0 no 0.107 0 0 1 110 TYR QB 15 no 100.0 100.0 0.446 0.446 0.000 4 0 no 0.000 0 0 1 114 CYS QB 1 no 100.0 98.4 1.046 1.063 0.017 10 0 no 0.130 0 0 1 119 LEU QB 14 no 100.0 98.7 0.961 0.973 0.012 4 0 no 0.161 0 0 1 126 CYS QB 13 no 100.0 100.0 0.061 0.061 0.000 4 0 no 0.000 0 0 1 127 ASN QB 12 no 100.0 100.0 0.655 0.655 0.000 4 0 no 0.000 0 0 1 131 GLU QB 11 no 100.0 100.0 0.054 0.054 0.000 4 0 no 0.017 0 0 1 133 LEU QB 10 no 100.0 88.3 0.047 0.053 0.006 4 0 no 0.274 0 0 1 136 LEU QB 9 no 100.0 97.9 0.046 0.047 0.001 4 0 no 0.049 0 0 stop_ save_
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