NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
587024 | 2mtw | 25189 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mtw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 17 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 5.9 _Stereo_assign_list.Deassign_count 12 _Stereo_assign_list.Deassign_percentage 70.6 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 193.110 _Stereo_assign_list.Total_e_high_states 193.562 _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 1 TYR QB 15 no 100.0 0.0 0.000 0.431 0.431 4 0 yes 0.596 0 1 1 3 ASN QB 12 no 100.0 0.0 0.000 4.974 4.974 6 0 yes 1.434 3 4 1 4 GLN QB 6 no 100.0 0.0 0.000 0.330 0.330 8 0 no 0.476 0 0 1 5 ASN QD 17 no 100.0 0.0 0.000 0.951 0.951 2 0 yes 0.975 0 1 1 6 ILE QG 1 yes 100.0 14.5 0.452 3.121 2.669 9 0 yes 0.876 0 4 1 7 ASN QD 16 no 100.0 0.0 0.000 0.842 0.842 2 0 yes 0.918 0 1 1 8 ILE QG 5 no 100.0 0.0 0.000 3.641 3.641 8 0 yes 1.482 1 3 1 9 SER QB 14 no 100.0 0.0 0.000 0.094 0.094 4 0 no 0.307 0 0 1 10 GLN QG 11 no 100.0 0.0 0.000 0.604 0.604 6 0 yes 0.725 0 1 1 11 GLU QG 10 no 100.0 0.0 0.000 0.250 0.250 6 0 no 0.495 0 0 1 12 ARG QG 9 no 100.0 0.0 0.000 8.478 8.478 6 0 yes 1.894 3 4 1 13 ASP QB 4 no 100.0 0.0 0.000 0.464 0.464 8 0 no 0.442 0 0 1 14 LEU QD 8 no 100.0 0.0 0.000 0.497 0.497 6 0 yes 0.589 0 1 1 15 GLN QG 7 no 100.0 0.0 0.000 2.485 2.485 6 0 yes 1.450 1 2 1 16 LYS QG 3 no 100.0 0.0 0.000 7.146 7.146 8 0 yes 1.890 2 3 1 17 HIS QB 2 no 100.0 0.0 0.000 159.043 159.043 8 0 yes 9.316 2 4 1 20 HIS QB 13 no 100.0 0.0 0.000 0.212 0.212 4 0 no 0.406 0 0 stop_ save_
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