NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
371327 | 1cey | 2950 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cey save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 61 _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 46 _Stereo_assign_list.Total_e_low_states 0.477 _Stereo_assign_list.Total_e_high_states 0.477 _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 LYS QB 61 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.177 0 0 1 5 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 5 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 6 LYS QB 12 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.109 0 0 1 7 PHE QB 4 no 100.0 0.0 0.000 0.034 0.034 10 0 no 0.233 0 0 1 8 LEU QB 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 8 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 16 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 ARG QB 60 no 100.0 0.0 0.000 0.036 0.036 2 0 no 0.416 0 0 1 20 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 ARG QB 25 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.101 0 0 1 22 ASN QB 24 no 100.0 0.0 0.000 0.163 0.163 6 0 no 0.337 0 0 1 23 LEU QB 23 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.214 0 0 1 23 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 24 LEU QB 27 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.094 0 0 1 26 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0 1 28 GLY QA 22 no 0.0 0.0 0.000 0.044 0.044 6 0 no 0.255 0 0 1 29 PHE QB 15 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.094 0 0 1 30 ASN QB 59 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.215 0 0 1 31 ASN QB 10 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.272 0 0 1 33 GLU QB 21 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.176 0 0 1 37 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 GLY QA 1 no 100.0 0.0 0.000 0.006 0.006 12 8 no 0.213 0 0 1 40 ASP QB 9 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.125 0 0 1 43 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0 1 45 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 GLY QA 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0 1 50 TYR QB 8 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.113 0 0 1 51 GLY QA 14 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.153 0 0 1 55 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 TRP QB 35 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.104 0 0 1 63 ASP QB 55 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.194 0 0 1 64 GLY QA 13 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.162 0 0 1 66 GLU QB 54 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0 1 67 LEU QB 6 no 100.0 0.0 0.000 0.008 0.008 10 8 no 0.213 0 0 1 67 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 68 LEU QB 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.136 0 0 1 68 LEU QD 2 no 0.0 0.0 0.000 0.002 0.002 10 0 no 0.154 0 0 1 72 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 LEU QB 50 no 100.0 0.0 0.000 0.029 0.029 2 0 no 0.458 0 0 1 81 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 LEU QB 20 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.124 0 0 1 85 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 LYS QB 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.112 0 0 1 93 ASN QB 7 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.129 0 0 1 99 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0 1 101 GLY QA 46 no 100.0 0.0 0.000 0.039 0.039 2 0 no 0.262 0 0 1 104 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 109 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 PHE QB 18 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.242 0 0 1 115 LEU QB 33 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.117 0 0 1 115 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 118 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0 1 119 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0 1 119 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 120 ASN QB 17 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.124 0 0 1 123 PHE QB 16 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.112 0 0 1 124 GLU QB 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0 1 126 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 128 MET QB 28 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0 stop_ save_
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