NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
400284 | 1ulo | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ulo save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 67 _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 1 _Stereo_assign_list.Total_e_low_states 0.063 _Stereo_assign_list.Total_e_high_states 17.401 _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 9 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 10 ASP QB 58 no 100.0 100.0 0.303 0.303 0.000 5 0 no 0.000 0 0 1 11 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 16 TRP QB 15 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0 1 17 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 19 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 22 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 25 LEU QD 53 no 100.0 82.5 0.014 0.017 0.003 6 2 no 0.132 0 0 1 32 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 32 LEU QD 1 no 100.0 96.4 0.681 0.707 0.026 35 15 no 0.132 0 0 1 33 CYS QB 50 no 100.0 100.0 0.013 0.013 0.000 6 0 no 0.000 0 0 1 34 VAL QG 4 no 100.0 100.0 1.535 1.535 0.000 20 7 no 0.000 0 0 1 36 VAL QG 5 no 100.0 100.0 0.087 0.087 0.000 18 4 no 0.000 0 0 1 37 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 40 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0 1 42 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 VAL QG 9 no 100.0 100.0 4.174 4.174 0.000 16 3 no 0.000 0 0 1 47 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0 1 48 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 49 LEU QD 6 no 100.0 100.0 0.207 0.207 0.000 17 1 no 0.000 0 0 1 50 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0 1 62 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 62 LEU QD 20 no 100.0 100.0 0.680 0.680 0.000 11 2 no 0.000 0 0 1 64 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 72 VAL QG 3 no 100.0 100.0 0.344 0.344 0.000 24 6 no 0.003 0 0 1 74 VAL QG 8 no 100.0 99.4 2.311 2.324 0.013 16 2 no 0.115 0 0 1 75 ARG QB 7 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 1 77 LEU QD 38 no 100.0 100.0 1.818 1.818 0.000 8 0 no 0.000 0 0 1 78 VAL QG 46 no 100.0 98.3 0.093 0.095 0.002 7 0 no 0.040 0 0 1 80 GLN QB 17 no 100.0 100.0 0.001 0.001 0.000 12 0 no 0.026 0 0 1 81 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 85 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 88 VAL QG 16 no 100.0 100.0 0.026 0.026 0.000 12 0 no 0.000 0 0 1 89 LEU QD 13 no 100.0 100.0 0.284 0.284 0.000 13 2 no 0.000 0 0 1 90 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 95 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0 1 97 SER QB 48 no 100.0 99.7 0.082 0.082 0.000 6 0 no 0.017 0 0 1 98 GLU QB 36 no 100.0 100.0 0.596 0.596 0.000 8 0 no 0.000 0 0 1 100 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 101 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 102 VAL QG 19 no 100.0 100.0 0.354 0.354 0.000 11 0 no 0.000 0 0 1 104 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 106 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 109 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 120 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 122 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 127 PHE QB 12 no 100.0 100.0 0.164 0.164 0.000 13 1 no 0.000 0 0 1 128 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 129 LEU QD 21 no 100.0 100.0 0.355 0.355 0.000 11 3 no 0.000 0 0 1 132 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 133 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 135 ASP QB 47 no 100.0 100.0 1.073 1.073 0.000 6 0 no 0.000 0 0 1 139 LEU QB 28 no 100.0 100.0 0.004 0.004 0.000 10 6 no 0.000 0 0 1 139 LEU QD 18 no 100.0 100.0 0.009 0.009 0.000 12 6 no 0.000 0 0 1 140 CYS QB 34 no 100.0 100.0 0.174 0.174 0.000 8 0 no 0.000 0 0 1 141 LEU QB 23 no 100.0 100.0 0.011 0.011 0.000 11 4 no 0.000 0 0 1 141 LEU QD 2 no 100.0 99.8 0.445 0.446 0.001 25 8 no 0.030 0 0 1 142 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 144 VAL QG 10 no 100.0 87.8 0.132 0.150 0.018 15 2 no 0.099 0 0 1 146 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0 1 146 LEU QD 14 no 100.0 100.0 1.226 1.226 0.000 13 4 no 0.000 0 0 1 147 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 149 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 150 VAL QG 63 no 100.0 100.0 0.130 0.130 0.000 3 0 no 0.000 0 0 1 151 GLU QB 61 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.096 0 0 stop_ save_
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