NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
468648 | 2a63 | 6771 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2a63 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 45 _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 20 _Stereo_assign_list.Total_e_low_states 0.100 _Stereo_assign_list.Total_e_high_states 3.457 _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 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0 1 3 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 4 ARG QB 21 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0 1 5 ILE QG 20 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.164 0 0 1 7 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 ASP QB 16 no 100.0 100.0 1.097 1.097 0.000 6 0 no 0.023 0 0 1 12 MET QB 19 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 12 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 13 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 ARG QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 14 PHE QB 24 no 100.0 100.0 0.021 0.021 0.000 3 0 no 0.152 0 0 1 15 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0 1 22 ASP QB 4 no 100.0 99.9 0.395 0.395 0.000 15 4 no 0.035 0 0 1 23 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0 1 24 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0 1 26 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 GLN QB 33 no 100.0 100.0 0.364 0.364 0.000 2 0 no 0.000 0 0 1 30 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 TRP QB 3 no 100.0 94.9 1.203 1.267 0.065 16 0 no 0.240 0 0 1 34 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 HIS QB 8 no 5.0 97.5 0.011 0.012 0.000 8 0 no 0.027 0 0 1 38 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.018 0 0 1 45 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 47 ASP QB 7 no 100.0 98.0 0.267 0.273 0.006 8 0 no 0.148 0 0 1 49 SER QB 11 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.048 0 0 1 50 VAL QG 1 no 100.0 0.0 0.000 0.002 0.002 22 4 no 0.117 0 0 1 51 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0 1 53 GLU QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0 1 56 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 58 ASP QB 17 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.131 0 0 1 60 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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