NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
412927 | 2c0s | 7349 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2c0s save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 83 _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 25 _Stereo_assign_list.Total_e_low_states 0.044 _Stereo_assign_list.Total_e_high_states 27.381 _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 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0 1 3 VAL QG 4 no 100.0 100.0 4.357 4.359 0.002 11 1 no 0.146 0 0 1 5 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0 1 6 LEU QB 13 no 100.0 100.0 2.115 2.116 0.001 7 1 no 0.045 0 0 1 7 ASN QB 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0 1 8 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 9 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 9 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0 1 9 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0 1 10 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0 1 11 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LYS QD 74 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.284 0 0 1 15 LYS QG 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.054 0 0 1 16 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 17 LEU QB 12 no 72.0 99.4 0.637 0.641 0.004 7 0 no 0.103 0 0 1 17 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.059 0 0 1 18 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 TYR QB 6 no 100.0 100.0 2.204 2.204 0.000 9 1 no 0.061 0 0 1 20 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LEU QD 1 no 100.0 100.0 7.803 7.803 0.000 19 2 no 0.048 0 0 1 21 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 22 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.109 0 0 1 23 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 LYS QG 70 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.111 0 0 1 24 TYR QB 52 no 100.0 100.0 0.576 0.576 0.000 3 1 no 0.048 0 0 1 26 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 28 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 29 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 32 ILE QG 18 no 92.0 99.8 0.370 0.370 0.001 6 0 no 0.086 0 0 1 34 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 36 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 36 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 40 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 40 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0 1 41 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.029 0 0 1 42 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0 1 43 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 LEU QB 2 no 100.0 100.0 2.066 2.067 0.001 14 3 no 0.075 0 0 1 44 LEU QD 9 no 100.0 100.0 3.156 3.156 0.000 8 3 no 0.045 0 0 1 45 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0 1 46 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 47 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 LEU QD 16 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.236 0 0 1 49 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 LYS QB 24 no 100.0 100.0 0.514 0.514 0.000 6 2 no 0.000 0 0 1 52 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 52 LYS QG 23 no 100.0 99.5 0.724 0.728 0.004 6 1 no 0.149 0 0 1 53 LYS QB 14 no 100.0 99.8 2.051 2.055 0.003 7 3 no 0.149 0 0 1 53 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 54 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 TYR QB 56 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.149 0 0 1 56 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0 1 57 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 58 LEU QB 27 no 100.0 100.0 0.764 0.764 0.000 5 0 no 0.037 0 0 1 58 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0 1 60 HIS QB 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.147 0 0 1 64 HIS QB 53 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.150 0 0 stop_ save_
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