NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
454586 | 2yz0 | 7395 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yz0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 142 _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 0.061 _Stereo_assign_list.Total_e_high_states 97.483 _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 8 LEU QB 19 no 100.0 100.0 0.606 0.606 0.000 11 4 no 0.003 0 0 1 8 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.010 0 0 1 9 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 GLN QE 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 TYR QB 106 no 100.0 100.0 1.832 1.832 0.000 4 2 no 0.010 0 0 1 12 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 GLU QG 100 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0 1 14 ILE QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLN QE 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 16 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 17 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 17 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 18 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0 1 19 LEU QB 18 no 100.0 100.0 1.401 1.401 0.000 11 2 no 0.051 0 0 1 19 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.045 0 0 1 22 ILE QG 22 no 100.0 100.0 2.097 2.097 0.000 10 0 no 0.048 0 0 1 23 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 23 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 25 ILE QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 MET QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0 1 28 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 LEU QD 8 no 0.0 0.0 0.000 0.000 0.000 16 6 no 0.027 0 0 1 35 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 35 LYS QG 54 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.127 0 0 1 36 ARG QB 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0 1 37 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 39 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 1 40 TRP QB 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0 1 41 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0 1 42 LYS QB 52 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.153 0 0 1 42 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0 1 43 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 GLN QE 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0 1 45 GLN QE 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0 1 46 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 ILE QG 23 no 100.0 99.9 0.828 0.828 0.000 10 2 no 0.055 0 0 1 48 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0 1 50 ILE QG 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.139 0 0 1 52 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 LEU QD 2 no 100.0 100.0 2.975 2.975 0.000 28 0 no 0.045 0 0 1 53 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 VAL QG 51 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.302 0 0 1 56 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.058 0 0 1 57 LYS QD 90 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 57 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 58 GLU QB 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0 1 59 PRO QB 142 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.097 0 0 1 59 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 59 PRO QG 105 no 100.0 100.0 1.352 1.352 0.000 4 2 no 0.000 0 0 1 60 VAL QG 1 no 100.0 99.8 5.111 5.119 0.008 31 13 no 0.138 0 0 1 61 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 62 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 64 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 66 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 68 PHE QB 49 no 100.0 100.0 2.122 2.122 0.000 6 0 no 0.036 0 0 1 70 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 MET QG 21 no 100.0 100.0 2.081 2.082 0.000 10 0 no 0.053 0 0 1 73 MET QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 MET QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0 1 74 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 TYR QD 37 no 100.0 100.0 19.959 19.959 0.000 7 1 no 0.007 0 0 1 74 TYR QE 68 no 100.0 100.0 23.731 23.731 0.000 5 2 no 0.009 0 0 1 75 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 75 PRO QG 104 no 100.0 100.0 3.774 3.774 0.000 4 2 no 0.014 0 0 1 76 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 79 PRO QD 60 no 100.0 100.0 1.204 1.204 0.000 6 2 no 0.009 0 0 1 79 PRO QG 67 no 100.0 100.0 1.226 1.226 0.000 5 1 no 0.027 0 0 1 80 GLU QG 36 no 100.0 100.0 0.945 0.945 0.000 7 0 no 0.009 0 0 1 81 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 82 GLU QG 17 no 100.0 99.8 2.012 2.017 0.005 11 2 no 0.137 0 0 1 83 PHE QB 7 no 100.0 100.0 0.581 0.581 0.000 16 4 no 0.000 0 0 1 84 LYS QB 5 no 100.0 99.9 4.234 4.237 0.003 21 4 no 0.089 0 0 1 84 LYS QD 59 no 100.0 100.0 1.385 1.385 0.001 6 1 no 0.065 0 0 1 84 LYS QE 12 no 100.0 99.0 0.448 0.453 0.005 13 5 no 0.137 0 0 1 85 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 86 VAL QG 10 no 100.0 100.0 5.089 5.089 0.000 13 2 no 0.005 0 0 1 87 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 87 GLN QG 6 no 100.0 100.0 1.918 1.918 0.000 17 2 no 0.015 0 0 1 88 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 89 VAL QG 47 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0 1 90 MET QG 20 no 100.0 100.0 1.140 1.140 0.000 10 0 no 0.020 0 0 1 91 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 GLN QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 94 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 94 LEU QD 3 no 0.0 0.0 0.000 0.000 0.000 22 6 no 0.044 0 0 1 95 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0 1 97 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 98 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 100 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 100 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 102 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 103 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 103 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0 1 106 ASN QB 14 no 100.0 100.0 0.421 0.421 0.000 12 0 no 0.004 0 0 1 108 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 109 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 109 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 110 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 111 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 111 GLN QG 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.112 0 0 1 112 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0 1 112 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0 1 113 ILE QG 66 no 100.0 100.0 0.931 0.931 0.000 5 0 no 0.015 0 0 1 114 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 115 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 116 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 116 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0 1 117 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 119 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 120 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 123 GLU QB 25 no 100.0 100.0 2.704 2.704 0.000 9 0 no 0.039 0 0 1 123 GLU QG 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.144 0 0 1 124 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 124 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0 1 124 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.040 0 0 1 124 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 125 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 125 LEU QD 13 no 0.0 0.0 0.000 0.002 0.002 12 0 no 0.121 0 0 1 127 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 127 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.065 0 0 1 128 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 129 GLN QB 35 no 100.0 100.0 1.593 1.593 0.000 7 0 no 0.040 0 0 1 129 GLN QE 16 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.037 0 0 1 129 GLN QG 11 no 100.0 99.8 1.946 1.950 0.004 13 3 no 0.138 0 0 1 130 ASN QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0 1 130 ASN QD 70 no 100.0 100.0 1.776 1.776 0.000 4 0 no 0.003 0 0 1 131 VAL QG 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0 1 132 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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