NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
428475 | 2i9o | 7284 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i9o save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 16 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 6.3 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 25.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.732 _Stereo_assign_list.Total_e_high_states 5.792 _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 LYS QB 11 no 55.0 0.6 0.000 0.069 0.068 5 0 no 0.554 0 1 1 6 TYR QB 3 no 65.0 80.2 0.217 0.270 0.054 9 0 no 0.671 0 2 1 8 GLY QA 16 no 30.0 100.0 0.086 0.086 0.000 1 0 no 0.000 0 0 1 9 ILE QG 6 no 70.0 75.1 0.417 0.555 0.139 7 0 no 0.846 0 2 1 11 TYR QB 10 no 65.0 80.3 0.270 0.336 0.066 5 0 yes 1.143 2 7 1 12 GLU QB 12 no 35.0 100.0 0.028 0.028 0.000 4 0 no 0.002 0 0 1 21 SER QB 13 no 55.0 31.9 0.071 0.223 0.152 3 0 yes 1.239 2 4 1 24 GLU QG 9 no 65.0 53.7 0.062 0.115 0.053 5 0 no 0.265 0 0 1 29 ARG QB 4 yes 80.0 77.9 2.193 2.815 0.622 8 0 yes 1.517 7 10 1 29 ARG QG 7 no 65.0 25.2 0.099 0.392 0.293 6 0 yes 1.189 1 9 1 30 ILE QG 1 no 100.0 76.4 0.108 0.142 0.033 11 0 no 0.250 0 0 1 32 GLU QB 8 no 90.0 76.9 0.191 0.249 0.058 5 0 no 0.647 0 1 1 32 GLU QG 5 no 25.0 74.2 0.249 0.336 0.086 7 0 no 0.290 0 0 1 34 MET QG 2 no 40.0 39.5 0.066 0.166 0.101 10 0 no 0.577 0 1 1 36 LYS QB 14 no 90.0 10.2 0.001 0.006 0.005 2 0 no 0.303 0 0 1 36 LYS QG 15 no 55.0 60.7 0.002 0.004 0.001 1 0 no 0.123 0 0 stop_ save_
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