NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
552704 | 2ltv | 18498 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ltv save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 52 _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 40 _Stereo_assign_list.Total_e_low_states 0.011 _Stereo_assign_list.Total_e_high_states 13.453 _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 1 GLY QA 52 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.077 0 0 1 2 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 2 PRO QD 41 no 35.0 98.9 0.013 0.013 0.000 2 1 no 0.077 0 0 1 2 PRO QG 51 no 22.5 99.9 0.000 0.000 0.000 1 0 no 0.001 0 0 1 3 LEU QB 26 no 32.5 27.2 0.000 0.001 0.001 4 4 no 0.037 0 0 1 3 LEU QD 2 no 100.0 99.4 0.233 0.234 0.001 23 13 no 0.050 0 0 1 4 PRO QB 8 no 100.0 100.0 2.496 2.497 0.001 9 0 no 0.038 0 0 1 4 PRO QD 3 no 100.0 96.5 0.125 0.129 0.005 20 13 no 0.076 0 0 1 4 PRO QG 5 no 100.0 99.6 0.091 0.092 0.000 12 4 no 0.029 0 0 1 5 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 TRP QB 12 no 15.0 76.6 0.002 0.003 0.001 9 6 no 0.037 0 0 1 8 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 GLU QG 13 no 62.5 97.6 0.008 0.008 0.000 8 0 no 0.032 0 0 1 9 GLN QB 9 no 97.5 3.6 0.000 0.001 0.001 9 1 no 0.032 0 0 1 9 GLN QE 22 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 9 GLN QG 17 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 11 MET QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 MET QG 28 no 2.5 100.0 0.026 0.026 0.000 3 1 no 0.000 0 0 1 13 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 GLN QG 36 no 85.0 99.9 0.053 0.053 0.000 2 0 no 0.026 0 0 1 14 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 GLU QB 4 no 100.0 100.0 2.105 2.105 0.000 15 0 no 0.015 0 0 1 16 GLU QG 18 no 27.5 99.8 0.022 0.022 0.000 5 0 no 0.012 0 0 1 17 ILE QG 6 no 87.5 100.0 0.448 0.448 0.000 10 2 no 0.021 0 0 1 18 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 19 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 20 ILE QG 7 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.010 0 0 1 21 ASN QB 20 no 100.0 100.0 0.261 0.261 0.000 4 0 no 0.021 0 0 1 21 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 22 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 23 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 23 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 24 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 25 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 25 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 28 SER QB 15 no 12.5 99.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 29 TRP QB 19 no 27.5 99.9 0.000 0.000 0.000 5 3 no 0.002 0 0 1 30 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 30 LEU QD 14 no 100.0 100.0 6.878 6.878 0.001 7 4 no 0.032 0 0 1 31 ASP QB 11 no 77.5 100.0 0.058 0.058 0.000 9 5 no 0.006 0 0 1 32 PRO QB 31 no 95.0 99.8 0.154 0.155 0.000 3 2 no 0.026 0 0 1 32 PRO QD 10 no 2.5 99.1 0.000 0.000 0.000 9 2 no 0.003 0 0 1 32 PRO QG 1 no 60.0 99.8 0.043 0.043 0.000 25 12 no 0.014 0 0 1 33 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 34 LEU QB 29 no 7.5 100.0 0.047 0.047 0.000 3 2 no 0.000 0 0 1 34 LEU QD 25 no 7.5 99.9 0.003 0.003 0.000 4 2 no 0.006 0 0 1 35 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 36 PRO QD 24 no 100.0 99.8 0.374 0.375 0.001 4 2 no 0.048 0 0 stop_ save_
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