NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
543009 | 2lr8 | 18352 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lr8 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 56 _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 0.153 _Stereo_assign_list.Total_e_high_states 67.024 _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 6 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 16 LEU QD 16 no 25.0 98.1 0.035 0.036 0.001 9 2 no 0.117 0 0 1 17 TRP QB 30 no 100.0 100.0 0.962 0.962 0.000 5 0 no 0.000 0 0 1 21 ASP QB 8 no 10.0 83.2 0.011 0.013 0.002 14 2 no 0.162 0 0 1 22 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 23 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 24 VAL QG 4 no 100.0 99.9 8.605 8.609 0.005 23 5 no 0.139 0 0 1 25 ILE QG 18 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.145 0 0 1 26 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 1 26 LEU QD 7 no 100.0 100.0 1.993 1.994 0.001 21 10 no 0.079 0 0 1 27 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 LEU QD 29 no 100.0 99.9 4.042 4.044 0.002 5 0 no 0.184 0 0 1 28 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.081 0 0 1 29 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 PHE QB 13 no 100.0 100.0 0.040 0.040 0.000 12 3 no 0.257 0 0 1 41 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 42 LEU QB 6 no 100.0 100.0 1.592 1.592 0.000 21 8 no 0.023 0 0 1 42 LEU QD 5 no 100.0 100.0 8.889 8.890 0.001 21 5 no 0.115 0 0 1 45 LYS QB 22 no 25.0 90.7 0.020 0.022 0.002 7 1 no 0.147 0 0 1 46 LEU QB 15 no 5.0 100.0 0.000 0.000 0.000 11 3 no 0.000 0 0 1 46 LEU QD 2 no 100.0 99.9 4.068 4.073 0.005 30 8 no 0.164 0 0 1 48 LYS QB 12 no 90.0 100.0 0.641 0.641 0.000 13 2 no 0.003 0 0 1 48 LYS QE 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.168 0 0 1 49 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 53 VAL QG 1 no 100.0 100.0 5.519 5.519 0.000 39 8 no 0.044 0 0 1 54 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLU QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0 1 55 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 ARG QB 10 no 45.0 98.9 0.202 0.204 0.002 13 1 no 0.135 0 0 1 56 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 PHE QB 11 no 20.0 44.0 0.001 0.002 0.001 13 2 no 0.087 0 0 1 57 PHE QD 14 no 100.0 99.6 11.774 11.818 0.043 11 3 no 0.300 0 0 1 57 PHE QE 21 no 100.0 100.0 14.607 14.608 0.001 7 1 no 0.067 0 0 1 58 GLN QG 37 no 100.0 0.0 0.000 0.043 0.043 4 2 no 0.300 0 0 1 59 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LEU QB 9 no 5.0 58.9 0.023 0.040 0.016 14 6 no 0.347 0 0 1 60 LEU QD 3 no 100.0 99.6 3.716 3.733 0.016 28 6 no 0.206 0 0 1 63 LEU QB 20 no 35.0 97.9 0.102 0.104 0.002 7 0 no 0.130 0 0 1 63 LEU QD 28 no 25.0 100.0 0.027 0.027 0.000 5 0 no 0.000 0 0 1 64 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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