NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
574147 | 2m1b | 17014 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m1b save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 131 _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 0.096 _Stereo_assign_list.Total_e_high_states 3.768 _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 3 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 4 PRO QB 38 no 0.0 0.0 0.000 0.000 0.000 14 8 no 0.036 0 0 1 4 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.023 0 0 1 4 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.022 0 0 1 5 GLU QB 81 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.124 0 0 1 5 GLU QG 60 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.073 0 0 1 6 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0 1 8 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 8 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 9 PHE QB 82 no 84.0 100.0 2.432 2.432 0.000 6 2 no 0.044 0 0 1 10 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 11 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 11 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 12 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0 1 13 VAL QG 16 no 0.0 0.0 0.000 0.000 0.000 20 4 no 0.026 0 0 1 14 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.008 0 0 1 15 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.021 0 0 1 16 VAL QG 14 no 100.0 0.0 0.000 0.001 0.001 22 4 no 0.099 0 0 1 17 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 17 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.015 0 0 1 18 LYS QB 11 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.021 0 0 1 18 LYS QD 23 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.021 0 0 1 18 LYS QG 10 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.021 0 0 1 19 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0 1 19 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 26 12 no 0.066 0 0 1 21 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.026 0 0 1 22 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 PRO QD 31 no 100.0 0.0 0.000 0.010 0.010 14 4 no 0.112 0 0 1 24 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 25 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0 1 25 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 26 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.056 0 0 1 29 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 LEU QD 22 no 100.0 0.0 0.000 0.002 0.002 18 8 no 0.078 0 0 1 32 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 32 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.055 0 0 1 32 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 33 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0 1 34 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 35 SER QB 41 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.060 0 0 1 36 GLY QA 21 no 100.0 0.0 0.000 0.008 0.008 18 8 no 0.107 0 0 1 38 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.023 0 0 1 38 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 36 28 no 0.034 0 0 1 39 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0 1 40 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0 1 40 ARG QD 61 no 20.0 100.0 0.062 0.062 0.000 8 2 no 0.006 0 0 1 40 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 41 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.023 0 0 1 42 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0 1 42 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 34 14 no 0.044 0 0 1 44 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.022 0 0 1 45 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0 1 45 LYS QE 115 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0 1 46 GLY QA 48 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.082 0 0 1 47 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 47 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0 1 48 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 LEU QD 20 no 40.0 100.0 0.246 0.247 0.000 20 10 no 0.018 0 0 1 49 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.014 0 0 1 50 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.041 0 0 1 51 ARG QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0 1 53 HIS QB 65 no 92.0 0.0 0.000 0.008 0.008 8 4 no 0.105 0 0 1 54 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 54 LEU QD 1 no 8.0 99.2 0.005 0.005 0.000 36 18 no 0.017 0 0 1 55 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0 1 55 LEU QD 15 no 100.0 0.0 0.000 0.008 0.008 22 8 no 0.105 0 0 1 56 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0 1 56 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0 1 57 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 1 57 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0 1 60 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 61 HIS QB 29 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.036 0 0 1 63 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 VAL QG 28 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.136 0 0 1 69 ASN QD 114 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0 1 70 VAL QG 5 no 4.0 0.0 0.000 0.003 0.003 30 4 no 0.060 0 0 1 71 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 72 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.005 0 0 1 73 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0 1 74 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 LEU QD 4 no 100.0 0.0 0.000 0.002 0.002 32 12 no 0.078 0 0 1 78 ARG QB 74 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.131 0 0 1 78 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0 1 78 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 80 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 81 LEU QB 46 no 100.0 0.0 0.000 0.002 0.002 11 4 no 0.143 0 0 1 81 LEU QD 17 no 0.0 0.0 0.000 0.001 0.001 20 8 no 0.063 0 0 1 82 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 GLY QA 36 no 100.0 99.8 0.676 0.677 0.001 14 8 no 0.077 0 0 1 86 SER QB 93 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 87 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0 1 87 ARG QG 73 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.134 0 0 1 89 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.047 0 0 1 91 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.018 0 0 1 91 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.011 0 0 1 93 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0 1 94 VAL QG 9 no 100.0 0.0 0.000 0.001 0.001 26 16 no 0.039 0 0 1 95 GLY QA 43 no 40.0 99.9 0.246 0.247 0.000 12 6 no 0.036 0 0 1 96 TYR QB 19 no 8.0 83.0 0.005 0.006 0.001 20 10 no 0.054 0 0 1 97 LEU QB 56 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.113 0 0 1 97 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.042 0 0 1 98 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 99 SER QB 33 no 0.0 0.0 0.000 0.000 0.000 14 8 no 0.047 0 0 1 100 ASP QB 91 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0 1 101 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.083 0 0 1 102 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 103 ASP QB 123 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0 1 104 LYS QB 122 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.135 0 0 1 105 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 106 PHE QB 89 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0 1 107 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 1 108 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 109 GLN QB 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.135 0 0 1 110 ASP QB 88 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.128 0 0 1 113 LEU QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 114 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 115 LEU QB 117 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.134 0 0 1 115 LEU QD 116 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0 stop_ save_
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