NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
646855 | 6qs0 | 34361 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qs0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 136 _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 0.373 _Stereo_assign_list.Total_e_high_states 55.596 _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 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.059 0 0 1 7 LEU QB 136 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.088 0 0 1 8 GLU QG 135 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.138 0 0 1 9 LYS QG 109 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.120 0 0 1 10 LEU QB 71 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.165 0 0 1 10 LEU QD 15 no 100.0 0.0 0.000 0.016 0.016 14 8 no 0.163 0 0 1 11 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 14 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0 1 14 LEU QD 69 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0 1 16 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0 1 16 LEU QD 67 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.141 0 0 1 17 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 ASN QD 12 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.221 0 0 1 20 GLU QB 106 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.151 0 0 1 20 GLU QG 76 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.130 0 0 1 21 LYS QG 134 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0 1 22 GLU QB 133 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.184 0 0 1 24 LEU QB 66 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.161 0 0 1 26 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0 1 27 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0 1 27 LEU QD 64 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.104 0 0 1 29 ASN QB 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0 1 29 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 LEU QD 2 no 100.0 0.0 0.000 0.002 0.002 28 8 no 0.107 0 0 1 31 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.065 0 0 1 31 LEU QD 3 no 100.0 0.0 0.000 0.008 0.008 24 8 no 0.118 0 0 1 32 LYS QE 63 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0 1 32 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 34 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 34 LYS QD 101 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.158 0 0 1 34 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0 1 35 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 35 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 36 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 37 ASP QB 8 no 100.0 0.0 0.000 0.010 0.010 14 0 no 0.126 0 0 1 38 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 39 ASN QB 75 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.109 0 0 1 39 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 ILE QG 19 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.097 0 0 1 41 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 42 LEU QB 98 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.072 0 0 1 42 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0 1 44 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 1 44 PHE QD 4 no 100.0 100.0 28.163 28.168 0.005 20 4 no 0.136 0 0 1 45 LYS QG 21 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.172 0 0 1 46 ASN QD 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.149 0 0 1 47 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0 1 51 GLU QG 95 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.309 0 0 1 53 LYS QB 35 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.112 0 0 1 53 LYS QG 60 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.158 0 0 1 54 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 55 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 GLN QE 46 no 100.0 0.0 0.000 0.003 0.003 8 8 no 0.101 0 0 1 59 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0 1 60 LYS QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0 1 61 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.049 0 0 1 61 PHE QD 38 no 100.0 99.9 27.059 27.080 0.021 8 2 no 0.188 0 0 1 62 LEU QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0 1 62 LEU QD 110 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.119 0 0 1 64 GLU QB 91 no 0.0 0.0 0.000 0.023 0.023 4 0 no 0.179 0 0 1 64 GLU QG 126 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0 1 65 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 65 LEU QD 1 no 100.0 0.0 0.000 0.003 0.003 34 16 no 0.148 0 0 1 66 LYS QB 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0 1 66 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0 1 67 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 68 ASP QB 88 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.231 0 0 1 69 GLU QB 55 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.065 0 0 1 70 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 71 LYS QD 87 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.160 0 0 1 71 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 ASP QB 53 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.105 0 0 1 73 LEU QB 25 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.333 0 0 1 73 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0 1 74 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 LEU QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 LYS QG 43 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.258 0 0 1 77 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 78 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0 1 78 LYS QD 32 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.170 0 0 1 80 ASN QB 31 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.189 0 0 1 80 ASN QD 6 no 0.0 0.0 0.000 0.009 0.009 16 4 no 0.258 0 0 1 81 LYS QB 42 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.085 0 0 1 81 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 81 LYS QE 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0 1 81 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 ASP QB 52 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.120 0 0 1 83 LYS QB 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0 1 83 LYS QG 120 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.290 0 0 1 84 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 84 LYS QD 23 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.153 0 0 1 85 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 85 GLU QG 30 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.105 0 0 1 86 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0 1 87 ASP QB 49 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.210 0 0 1 88 PRO QB 119 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.101 0 0 1 88 PRO QD 48 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.111 0 0 1 88 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 GLU QG 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0 1 91 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 91 LEU QD 10 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.153 0 0 1 92 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0 1 94 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 95 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 95 LYS QG 17 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.081 0 0 1 96 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 97 ILE QG 29 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.141 0 0 1 98 LEU QB 18 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.153 0 0 1 98 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 100 SER QB 115 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.121 0 0 1 101 GLY QA 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0 1 102 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.054 0 0 1 104 GLY QA 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0 1 106 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 107 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0 1 107 ASN QD 79 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.125 0 0 1 108 GLN QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 ASP QB 20 no 100.0 0.0 0.000 0.017 0.017 10 0 no 0.250 0 0 1 111 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 115 LEU QB 14 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.142 0 0 1 115 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 116 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.044 0 0 1 117 LYS QG 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0 1 118 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 118 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.062 0 0 1 119 LYS QG 113 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.165 0 0 1 120 ASP QB 27 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.117 0 0 1 122 ILE QG 112 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.276 0 0 stop_ save_
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