NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
425771 | 2gov | 6620 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gov save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 112 _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 0.104 _Stereo_assign_list.Total_e_high_states 0.104 _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 22 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0 1 23 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 24 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 25 VAL QG 13 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.078 0 0 1 26 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 26 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 27 SER QB 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0 1 30 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 36 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 GLU QB 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0 1 37 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 CYS QB 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0 1 42 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 42 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 45 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 VAL QG 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0 1 50 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 51 VAL QG 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0 1 55 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.056 0 0 1 57 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LEU QD 4 no 95.0 0.0 0.000 0.001 0.001 12 0 no 0.063 0 0 1 61 ARG QG 28 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.137 0 0 1 64 MET QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 65 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0 1 66 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0 1 66 LYS QG 97 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.192 0 0 1 67 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 68 MET QG 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.089 0 0 1 70 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 VAL QG 11 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.149 0 0 1 75 ASN QB 52 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.185 0 0 1 75 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 76 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0 1 77 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 79 VAL QG 8 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.150 0 0 1 81 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 VAL QG 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0 1 89 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 VAL QG 7 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.109 0 0 1 93 PRO QD 6 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.119 0 0 1 93 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0 1 94 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0 1 94 ASN QD 25 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.127 0 0 1 95 GLU QG 24 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.205 0 0 1 96 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 LEU QB 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0 1 99 LEU QD 22 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.119 0 0 1 102 LYS QB 48 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.107 0 0 1 102 LYS QE 92 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.142 0 0 1 102 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 103 LEU QD 3 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.126 0 0 1 104 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0 1 105 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 106 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 107 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 108 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 111 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0 1 113 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 114 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0 1 114 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0 1 117 PRO QB 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0 1 118 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 118 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 122 ASP QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0 1 125 VAL QG 5 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.106 0 0 1 126 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 128 GLU QB 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0 1 129 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 131 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.096 0 0 1 132 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 133 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 135 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 137 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0 1 139 GLN QG 41 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0 1 143 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 145 LYS QB 40 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 1 149 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 150 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0 1 152 HIS QB 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0 1 156 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 156 LEU QD 2 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.160 0 0 1 157 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0 1 160 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0 1 160 LEU QD 1 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.110 0 0 1 164 PRO QD 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0 1 167 TYR QB 37 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.164 0 0 1 168 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 168 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 169 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 170 ASP QB 69 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.143 0 0 1 171 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 172 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 173 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 176 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 183 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 183 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0 1 184 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0 1 186 ARG QB 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0 1 188 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0 1 188 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 190 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 191 TRP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 192 LEU QD 15 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0 1 193 VAL QG 14 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.111 0 0 1 194 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0 stop_ save_
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