NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
521120 | 2lje | 17931 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lje save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 25 _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 15 _Stereo_assign_list.Total_e_low_states 0.087 _Stereo_assign_list.Total_e_high_states 24.038 _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 21 LYS QB 11 no 93.3 97.3 0.195 0.201 0.005 7 0 no 0.130 0 0 1 22 LEU QB 3 no 100.0 99.8 2.592 2.597 0.005 11 3 no 0.137 0 0 1 22 LEU QD 8 no 100.0 100.0 5.244 5.245 0.000 9 3 no 0.042 0 0 1 23 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 HIS QB 9 no 100.0 99.9 2.423 2.426 0.002 8 1 no 0.079 0 0 1 28 ASP QB 1 no 100.0 99.9 1.507 1.508 0.001 12 1 no 0.056 0 0 1 29 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 31 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0 1 35 PHE QB 2 no 100.0 99.4 1.296 1.303 0.007 11 1 no 0.175 0 0 1 36 GLU QG 4 no 100.0 99.7 2.491 2.498 0.007 9 1 no 0.114 0 0 1 44 TRP QB 7 no 100.0 99.8 1.570 1.572 0.002 9 2 no 0.169 0 0 1 45 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 ASN QD 6 no 100.0 99.7 3.119 3.128 0.010 9 2 no 0.160 0 0 1 49 ASN QB 10 no 100.0 99.0 0.794 0.802 0.008 7 0 no 0.143 0 0 1 49 ASN QD 24 no 26.7 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0 1 50 PRO QB 19 no 100.0 100.0 1.024 1.024 0.000 3 1 no 0.000 0 0 1 50 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 PRO QG 18 no 100.0 98.3 0.655 0.666 0.011 3 1 no 0.167 0 0 1 51 LEU QB 5 no 100.0 98.5 1.037 1.053 0.016 9 2 no 0.144 0 0 1 53 LYS QB 15 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.194 0 0 1 54 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0 1 57 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 stop_ save_
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