![]() |
NMR Restraints Grid |
![]() |
Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
![]() |
623223 |
5nvp ![]() ![]() |
34130 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5nvp save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 29 _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 0.000 _Stereo_assign_list.Total_e_high_states 18.304 _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 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 GLY QA 17 no 100.0 100.0 0.517 0.517 0.000 4 0 no 0.003 0 0 1 5 LEU QB 5 no 100.0 100.0 0.941 0.941 0.000 10 0 no 0.000 0 0 1 7 LEU QB 9 no 100.0 100.0 1.294 1.294 0.000 8 0 no 0.000 0 0 1 7 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0 1 10 LEU QB 8 no 100.0 100.0 2.136 2.136 0.000 9 4 no 0.000 0 0 1 10 LEU QD 1 no 100.0 100.0 3.528 3.528 0.000 17 4 no 0.000 0 0 1 14 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 19 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 GLU QB 7 no 100.0 100.0 2.148 2.148 0.000 10 4 no 0.002 0 0 1 23 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 LEU QB 18 no 100.0 100.0 3.074 3.074 0.000 4 2 no 0.006 0 0 1 24 LEU QD 6 no 100.0 100.0 2.029 2.029 0.000 10 4 no 0.005 0 0 1 25 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0 1 26 GLU QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 29 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 LYS QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 TRP QB 10 no 100.0 100.0 0.763 0.763 0.000 7 0 no 0.004 0 0 1 33 LEU QB 4 no 100.0 100.0 0.663 0.663 0.000 12 2 no 0.001 0 0 1 33 LEU QD 3 no 100.0 100.0 1.211 1.211 0.000 12 2 no 0.000 0 0 1 34 TRP QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 ASN QD 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 4:51:57 AM GMT (wattos1)