NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
545705 | 2ljs | 17956 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ljs save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 26 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 3.8 _Stereo_assign_list.Deassign_count 8 _Stereo_assign_list.Deassign_percentage 30.8 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 9.104 _Stereo_assign_list.Total_e_high_states 42.289 _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 ARG QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0 1 2 ARG QG 21 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.157 0 0 1 5 PRO QB 20 no 100.0 88.5 2.431 2.747 0.316 4 0 yes 0.983 0 13 1 5 PRO QD 10 no 95.0 32.2 1.426 4.425 2.998 8 1 yes 1.958 24 37 1 6 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 ILE QG 19 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.208 0 0 1 8 LEU QB 18 no 100.0 70.4 1.333 1.893 0.560 4 0 yes 1.073 1 15 1 10 LYS QG 5 no 100.0 93.3 2.233 2.393 0.160 11 0 no 0.484 0 0 1 11 CYS QB 9 no 100.0 100.0 2.036 2.036 0.000 8 1 no 0.020 0 0 1 12 ARG QG 17 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0 1 13 ARG QB 11 no 100.0 99.7 0.919 0.922 0.003 7 0 no 0.165 0 0 1 13 ARG QG 12 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.265 0 0 1 14 ASP QB 25 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0 1 17 CYS QB 2 no 100.0 92.6 3.140 3.391 0.251 15 6 no 0.253 0 0 1 18 PRO QB 16 no 100.0 76.6 1.054 1.375 0.322 4 0 yes 0.738 0 13 1 18 PRO QD 1 no 100.0 72.5 3.972 5.475 1.503 15 6 yes 1.645 11 15 1 18 PRO QG 13 no 100.0 100.0 2.087 2.087 0.000 5 1 no 0.000 0 0 1 20 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 CYS QB 3 yes 100.0 41.1 1.544 3.755 2.211 14 5 yes 1.611 22 37 1 23 CYS QB 6 no 100.0 95.8 7.874 8.223 0.349 11 1 yes 0.772 0 14 1 24 LYS QB 15 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.129 0 0 1 26 ASN QB 23 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0 1 27 GLY QA 14 no 100.0 100.0 0.160 0.160 0.000 4 0 no 0.000 0 0 1 28 TYR QB 7 no 100.0 61.7 0.633 1.027 0.393 9 0 yes 0.724 0 17 1 29 CYS QB 4 no 100.0 100.0 2.344 2.344 0.000 12 1 no 0.025 0 0 1 30 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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