NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
544562 | 2lix | 17908 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lix save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 17 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 5.9 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 23.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 18.398 _Stereo_assign_list.Total_e_high_states 37.257 _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 2 CYS QB 1 no 75.0 62.7 3.202 5.103 1.901 10 2 yes 1.786 15 31 1 5 HIS QB 12 no 100.0 95.5 1.211 1.268 0.057 6 0 no 0.484 0 0 1 6 GLU QB 4 yes 95.0 32.0 6.718 20.987 14.269 8 0 yes 4.110 39 40 1 6 GLU QG 16 no 50.0 56.6 0.003 0.005 0.002 4 0 no 0.116 0 0 1 7 ASP QB 2 no 95.0 46.0 0.893 1.941 1.048 9 2 yes 1.084 2 15 1 8 CYS QB 11 no 100.0 97.3 1.945 1.999 0.054 7 1 no 0.388 0 0 1 10 LEU QB 15 no 35.0 100.0 0.100 0.100 0.000 4 0 no 0.000 0 0 1 12 CYS QB 3 no 100.0 72.0 0.118 0.163 0.046 8 0 no 0.373 0 0 1 13 TYR QB 10 no 100.0 66.0 0.684 1.038 0.353 7 1 no 0.380 0 0 1 14 ASP QB 9 no 90.0 68.2 1.027 1.505 0.478 7 1 yes 0.944 0 14 1 21 ASP QB 14 no 100.0 99.1 0.159 0.160 0.001 4 0 no 0.114 0 0 1 22 GLY QA 7 no 100.0 96.2 1.617 1.681 0.065 7 0 no 0.675 0 3 1 24 CYS QB 8 no 100.0 91.5 0.910 0.995 0.085 7 1 no 0.388 0 0 1 25 LYS QB 6 no 90.0 82.3 0.140 0.170 0.030 7 0 no 0.368 0 0 1 26 CYS QB 5 no 100.0 92.6 0.081 0.088 0.006 7 0 no 0.440 0 0 1 27 MET QB 13 no 65.0 97.7 0.045 0.046 0.001 4 0 no 0.126 0 0 1 27 MET QG 17 no 15.0 79.2 0.004 0.005 0.001 1 0 no 0.139 0 0 stop_ save_
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