NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
510932 | 2l62 | 17295 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l62 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 15 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 26.7 _Stereo_assign_list.Model_count 40 _Stereo_assign_list.Total_e_low_states 16.600 _Stereo_assign_list.Total_e_high_states 55.419 _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 CYS QB 6 no 85.0 70.2 2.175 3.098 0.923 13 5 yes 1.528 10 14 1 6 ASP QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 10 CYS QB 3 no 95.0 29.1 0.905 3.107 2.202 17 3 yes 1.638 20 111 1 12 VAL QG 1 no 97.5 67.5 19.094 28.282 9.187 36 6 yes 1.671 36 474 1 13 PRO QB 9 no 100.0 63.6 1.385 2.177 0.792 5 2 no 0.000 0 0 1 13 PRO QD 13 no 7.5 0.0 0.000 2.603 2.603 4 4 no 0.000 0 0 1 14 CYS QB 4 no 100.0 84.9 3.063 3.609 0.546 17 7 yes 1.341 3 23 1 15 PRO QB 14 no 100.0 99.7 1.423 1.427 0.004 3 1 no 0.145 0 0 1 15 PRO QD 5 no 100.0 0.0 0.000 0.012 0.012 13 0 no 0.702 0 1 1 16 GLY QA 7 no 100.0 98.8 2.097 2.121 0.024 9 3 no 0.433 0 0 1 17 GLY QA 15 no 100.0 0.0 0.000 0.148 0.148 2 0 no 0.687 0 9 1 19 GLY QA 12 no 100.0 98.7 4.085 4.139 0.053 4 1 no 0.500 0 0 1 20 CYS QB 2 no 100.0 98.3 4.591 4.672 0.082 17 2 no 0.482 0 0 1 22 CYS QB 11 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.423 0 0 1 26 ARG QB 10 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 1:43:57 PM GMT (wattos1)