NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
601273 | 2n5d | 25706 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5d save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 62 _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 0.036 _Stereo_assign_list.Total_e_high_states 52.872 _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 10 GLU QB 62 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0 1 11 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 16 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.036 0 0 1 17 ASP QB 19 no 100.0 100.0 1.732 1.733 0.000 12 0 no 0.030 0 0 1 19 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 LEU QD 30 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.024 0 0 1 20 LEU QB 16 no 100.0 98.2 0.488 0.497 0.009 15 4 no 0.111 0 0 1 20 LEU QD 9 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.060 0 0 1 21 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 VAL QG 5 no 100.0 0.0 0.000 0.003 0.003 20 4 no 0.097 0 0 1 24 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0 1 24 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0 1 26 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 ARG QD 57 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.101 0 0 1 28 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 LEU QD 10 no 95.0 0.0 0.000 0.002 0.002 18 6 no 0.095 0 0 1 29 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.049 0 0 1 30 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 31 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 GLU QG 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0 1 32 GLN QB 6 no 100.0 100.0 2.903 2.904 0.000 19 4 no 0.034 0 0 1 32 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0 1 34 VAL QG 1 no 100.0 100.0 23.586 23.586 0.001 32 0 no 0.042 0 0 1 36 LEU QB 17 no 100.0 100.0 2.901 2.901 0.000 15 5 no 0.024 0 0 1 36 LEU QD 23 no 100.0 100.0 3.770 3.771 0.001 10 3 no 0.031 0 0 1 37 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 37 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.050 0 0 1 40 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0 1 41 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 MET QG 36 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 53 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0 1 54 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 55 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 LEU QB 4 no 100.0 100.0 3.652 3.652 0.001 20 4 no 0.043 0 0 1 56 LEU QD 11 no 100.0 0.0 0.000 0.003 0.003 18 8 no 0.067 0 0 1 58 ARG QB 12 no 100.0 100.0 0.848 0.848 0.000 17 4 no 0.008 0 0 1 59 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0 1 60 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 60 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 60 LYS QG 15 no 100.0 100.0 1.015 1.015 0.000 15 4 no 0.000 0 0 1 64 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0 1 64 LEU QD 8 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.058 0 0 1 65 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0 1 66 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0 1 70 GLN QB 7 no 100.0 100.0 1.468 1.469 0.000 18 2 no 0.036 0 0 1 70 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 GLN QG 3 no 100.0 100.0 3.334 3.334 0.001 21 3 no 0.052 0 0 1 72 LEU QB 14 no 100.0 100.0 5.028 5.028 0.000 15 2 no 0.031 0 0 1 72 LEU QD 2 no 0.0 0.0 0.000 0.002 0.002 24 10 no 0.064 0 0 1 73 LEU QB 18 no 100.0 99.9 2.110 2.112 0.002 13 3 no 0.060 0 0 1 73 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 76 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.055 0 0 1 78 PRO QG 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0 1 82 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 stop_ save_
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