NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
527874 | 2rs2 | 11450 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rs2 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 103 _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 0.000 _Stereo_assign_list.Total_e_high_states 23.136 _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 26 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 27 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 27 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 28 MET QB 23 no 100.0 100.0 0.419 0.419 0.000 15 3 no 0.000 0 0 1 28 MET QG 7 no 100.0 100.0 0.921 0.921 0.000 29 8 no 0.000 0 0 1 29 PHE QB 27 no 65.0 100.0 0.004 0.004 0.000 13 0 no 0.000 0 0 1 30 ILE QG 10 no 100.0 100.0 0.683 0.683 0.000 21 5 no 0.000 0 0 1 31 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 33 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0 1 34 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 36 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 GLN QB 25 no 100.0 100.0 0.019 0.019 0.000 15 4 no 0.000 0 0 1 39 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 40 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 GLY QA 31 no 100.0 100.0 1.539 1.539 0.000 13 7 no 0.000 0 0 1 42 LEU QB 18 no 100.0 100.0 0.429 0.429 0.000 17 5 no 0.000 0 0 1 42 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 29 10 no 0.000 0 0 1 43 ARG QD 20 no 100.0 100.0 0.335 0.335 0.000 16 4 no 0.000 0 0 1 43 ARG QG 46 no 100.0 100.0 0.424 0.424 0.000 9 2 no 0.000 0 0 1 44 GLU QB 47 no 100.0 100.0 0.482 0.482 0.000 9 4 no 0.000 0 0 1 44 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 45 TYR QB 26 no 100.0 100.0 0.361 0.361 0.000 14 6 no 0.000 0 0 1 46 PHE QB 11 no 100.0 100.0 0.070 0.070 0.000 20 9 no 0.000 0 0 1 47 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 48 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 49 PHE QB 19 no 100.0 100.0 0.164 0.164 0.000 16 2 no 0.000 0 0 1 50 GLY QA 29 no 65.0 100.0 0.043 0.043 0.000 13 3 no 0.000 0 0 1 51 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 51 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 VAL QG 1 no 100.0 100.0 1.309 1.309 0.000 44 15 no 0.000 0 0 1 53 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 53 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 56 LEU QD 9 no 100.0 100.0 0.293 0.293 0.000 23 8 no 0.000 0 0 1 57 VAL QG 5 no 100.0 100.0 2.606 2.606 0.000 36 9 no 0.000 0 0 1 58 MET QB 39 no 100.0 100.0 0.565 0.565 0.000 11 1 no 0.000 0 0 1 58 MET QG 13 no 95.0 100.0 0.138 0.138 0.000 19 6 no 0.000 0 0 1 59 ARG QD 55 no 30.0 100.0 0.022 0.022 0.000 7 0 no 0.000 0 0 1 59 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 60 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 61 PRO QB 84 no 15.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 61 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 PRO QG 78 no 100.0 100.0 0.247 0.247 0.000 4 0 no 0.000 0 0 1 62 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 62 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 64 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 67 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 PHE QB 56 no 100.0 100.0 0.025 0.025 0.000 7 1 no 0.000 0 0 1 70 GLY QA 12 no 100.0 100.0 1.013 1.013 0.000 20 10 no 0.000 0 0 1 71 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0 1 72 VAL QG 2 no 100.0 100.0 0.538 0.538 0.000 43 16 no 0.000 0 0 1 74 PHE QB 17 no 100.0 100.0 0.570 0.570 0.000 18 7 no 0.000 0 0 1 75 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 MET QG 43 no 30.0 100.0 0.304 0.304 0.000 10 2 no 0.000 0 0 1 77 GLN QB 54 no 100.0 100.0 0.069 0.069 0.000 7 0 no 0.000 0 0 1 77 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 79 GLY QA 24 no 100.0 100.0 0.295 0.295 0.000 15 4 no 0.000 0 0 1 80 VAL QG 4 no 100.0 100.0 0.891 0.891 0.000 37 10 no 0.000 0 0 1 81 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 82 LYS QG 28 no 100.0 100.0 2.206 2.206 0.000 13 2 no 0.000 0 0 1 83 VAL QG 3 no 100.0 100.0 1.562 1.562 0.000 41 9 no 0.000 0 0 1 84 LEU QB 50 no 100.0 100.0 0.431 0.431 0.000 8 3 no 0.000 0 0 1 84 LEU QD 14 no 100.0 100.0 0.463 0.463 0.000 18 3 no 0.000 0 0 1 86 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 86 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 88 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 88 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 89 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0 1 90 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 LEU QB 33 no 100.0 100.0 1.377 1.377 0.000 12 2 no 0.000 0 0 1 91 LEU QD 6 no 100.0 100.0 0.077 0.077 0.000 31 8 no 0.000 0 0 1 92 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 93 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 LYS QB 40 no 100.0 100.0 0.031 0.031 0.000 10 0 no 0.000 0 0 1 94 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 LYS QG 32 no 100.0 100.0 1.051 1.051 0.000 12 2 no 0.000 0 0 1 96 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 97 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 PRO QB 30 no 100.0 100.0 0.066 0.066 0.000 13 4 no 0.000 0 0 1 98 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0 1 98 PRO QG 15 no 100.0 100.0 1.051 1.051 0.000 18 5 no 0.000 0 0 1 99 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 102 PHE QB 82 no 65.0 100.0 0.043 0.043 0.000 4 2 no 0.000 0 0 1 103 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 103 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 104 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 107 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 108 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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