NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
412647 | 2bbu | 6580 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2bbu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 56 _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 0.011 _Stereo_assign_list.Total_e_high_states 1.031 _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 12 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 13 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 14 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 15 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 11 0 no 0.048 0 0 1 21 GLN QE 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 24 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 SER QB 50 no 50.0 0.9 0.000 0.002 0.002 2 0 no 0.069 0 0 1 30 VAL QG 1 no 100.0 99.8 0.006 0.006 0.000 12 0 no 0.204 0 0 1 32 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 33 GLY QA 9 no 100.0 97.1 0.114 0.118 0.003 6 0 no 0.078 0 0 1 36 ASN QB 20 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 ASN QD 24 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.065 0 0 1 37 LEU QB 49 no 70.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0 1 37 LEU QD 26 no 95.0 100.0 0.603 0.604 0.000 3 0 no 0.044 0 0 1 38 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LEU QD 25 no 65.0 100.0 0.213 0.213 0.000 3 0 no 0.000 0 0 1 39 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 LEU QD 8 no 15.0 92.1 0.001 0.001 0.000 6 0 no 0.030 0 0 1 42 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 51 ASP QB 17 no 70.0 100.0 0.041 0.041 0.000 4 0 no 0.013 0 0 1 57 HIS QB 45 no 10.0 96.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 61 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0 1 63 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0 1 64 LYS QB 7 no 100.0 99.0 0.024 0.024 0.000 6 0 no 0.032 0 0 1 67 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0 1 75 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 78 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 SER QB 6 no 10.0 68.6 0.000 0.000 0.000 6 0 no 0.023 0 0 1 84 GLN QG 40 no 15.0 98.1 0.001 0.001 0.000 2 0 no 0.017 0 0 1 85 SER QB 55 no 15.0 99.8 0.012 0.012 0.000 1 0 no 0.024 0 0 1 88 ARG QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 99 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0 1 100 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0 1 102 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 105 HIS QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 106 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 123 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 144 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 145 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 147 TYR QB 33 no 70.0 99.9 0.001 0.001 0.000 2 0 no 0.003 0 0 1 148 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 155 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 157 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0 1 158 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 161 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 2 6 VAL QG 5 no 5.0 0.0 0.000 0.001 0.001 8 4 no 0.065 0 0 2 11 VAL QG 27 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0 stop_ save_
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