NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
412326 | 2b89 | 6805 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2b89 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _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 40 _Stereo_assign_list.Total_e_low_states 0.273 _Stereo_assign_list.Total_e_high_states 44.804 _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 4 LYS QB 22 no 42.5 88.2 0.116 0.132 0.016 6 0 no 0.349 0 0 1 5 PHE QB 21 no 100.0 68.6 0.202 0.295 0.093 6 0 no 0.348 0 0 1 8 GLU QB 17 no 100.0 99.7 1.166 1.169 0.003 8 0 no 0.100 0 0 1 10 VAL QG 8 no 100.0 100.0 2.938 2.938 0.000 15 0 no 0.000 0 0 1 18 ARG QB 16 no 100.0 100.0 0.275 0.275 0.000 8 0 no 0.000 0 0 1 19 LEU QB 11 no 100.0 100.0 1.004 1.004 0.000 12 4 no 0.000 0 0 1 19 LEU QD 1 no 100.0 100.0 1.004 1.004 0.000 35 5 no 0.000 0 0 1 22 LEU QB 18 no 100.0 99.6 3.775 3.789 0.015 8 5 no 0.168 0 0 1 22 LEU QD 3 no 100.0 100.0 7.208 7.208 0.000 32 5 no 0.000 0 0 1 23 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 LEU QD 13 no 80.0 100.0 0.259 0.259 0.000 10 0 no 0.000 0 0 1 26 GLN QB 7 no 100.0 95.7 1.982 2.070 0.088 18 4 no 0.312 0 0 1 27 VAL QG 4 no 100.0 100.0 6.970 6.970 0.000 23 4 no 0.000 0 0 1 28 VAL QG 5 no 100.0 100.0 7.716 7.716 0.000 22 0 no 0.000 0 0 1 30 PHE QB 9 no 100.0 100.0 0.917 0.917 0.000 15 2 no 0.000 0 0 1 33 SER QB 20 no 100.0 100.0 0.148 0.148 0.000 7 3 no 0.000 0 0 1 34 LEU QD 6 no 100.0 100.0 0.096 0.096 0.000 18 1 no 0.000 0 0 1 35 ARG QB 15 no 50.0 43.9 0.045 0.103 0.058 8 0 no 0.290 0 0 1 40 GLN QB 12 no 100.0 100.0 1.216 1.216 0.000 11 2 no 0.000 0 0 1 44 LEU QB 10 no 100.0 99.7 0.121 0.121 0.000 12 4 no 0.052 0 0 1 44 LEU QD 2 no 100.0 100.0 4.436 4.436 0.000 33 9 no 0.000 0 0 1 49 LYS QB 14 no 100.0 100.0 2.308 2.308 0.000 9 0 no 0.000 0 0 1 55 GLN QB 19 no 100.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0 1 58 LYS QB 24 no 100.0 100.0 0.624 0.624 0.000 3 0 no 0.000 0 0 stop_ save_
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