NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
481227 | 1bah | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bah save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 18 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 33.3 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 5.6 _Stereo_assign_list.Model_count 30 _Stereo_assign_list.Total_e_low_states 0.472 _Stereo_assign_list.Total_e_high_states 7.582 _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 2 PHE QB 10 yes 100.0 100.0 0.238 0.238 0.000 6 0 no 0.022 0 0 1 4 ASN QB 9 no 100.0 100.0 0.055 0.055 0.000 6 0 no 0.000 0 0 1 6 SER QB 7 no 96.7 28.9 0.024 0.085 0.060 7 0 no 0.257 0 0 1 7 CYS QB 3 yes 83.3 65.5 0.391 0.597 0.206 10 0 yes 1.019 1 9 1 12 GLU QB 11 no 100.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0 1 15 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 16 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 CYS QB 2 no 53.3 38.2 0.038 0.100 0.062 11 2 no 0.537 0 2 1 21 HIS QB 17 yes 100.0 100.0 0.216 0.216 0.000 2 0 no 0.051 0 0 1 22 ASN QB 16 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 28 CYS QB 8 no 100.0 87.7 0.474 0.540 0.066 6 0 no 0.421 0 0 1 29 MET QB 4 yes 100.0 100.0 1.260 1.260 0.000 9 0 no 0.025 0 0 1 30 ASN QB 13 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 31 LYS QB 6 no 100.0 97.7 0.531 0.543 0.013 8 0 no 0.136 0 0 1 32 LYS QB 12 yes 100.0 98.5 2.365 2.401 0.035 4 0 no 0.232 0 0 1 34 ARG QB 15 no 100.0 67.9 0.000 0.000 0.000 2 0 no 0.085 0 0 1 35 CYS QB 5 no 93.3 97.0 0.016 0.017 0.001 8 0 no 0.109 0 0 1 36 TYR QB 1 yes 100.0 98.1 1.493 1.523 0.029 12 2 no 0.226 0 0 stop_ save_
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