NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
562805 | 2m6n | 19147 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6n save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 42 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 2.4 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 11.500 _Stereo_assign_list.Total_e_high_states 72.862 _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 14 LEU QB 17 no 100.0 100.0 0.858 0.858 0.000 7 0 no 0.038 0 0 1 15 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.047 0 0 1 15 LYS QD 12 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.041 0 0 1 15 LYS QE 22 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.080 0 0 1 17 CYS QB 2 no 100.0 100.0 8.003 8.003 0.000 20 2 no 0.022 0 0 1 18 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 ARG QB 13 no 100.0 100.0 0.431 0.431 0.000 10 3 no 0.017 0 0 1 19 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0 1 19 ARG QG 16 no 100.0 100.0 2.091 2.091 0.000 8 1 no 0.022 0 0 1 20 CYS QB 18 no 100.0 100.0 2.342 2.342 0.000 7 3 no 0.000 0 0 1 21 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0 1 23 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 TYR QB 11 no 100.0 100.0 1.384 1.384 0.000 10 2 no 0.046 0 0 1 27 ASP QB 5 no 100.0 100.0 3.492 3.492 0.000 16 3 no 0.028 0 0 1 28 CYS QB 40 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 30 LEU QB 6 no 100.0 99.9 2.551 2.552 0.001 15 7 no 0.078 0 0 1 30 LEU QD 3 no 100.0 100.0 11.243 11.243 0.000 17 5 no 0.046 0 0 1 31 GLN QB 10 no 100.0 100.0 4.365 4.365 0.000 11 3 no 0.046 0 0 1 31 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 ARG QB 7 no 95.0 0.0 0.000 0.004 0.004 14 2 no 0.125 0 0 1 32 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 32 ARG QH2 39 no 65.0 13.0 1.708 13.181 11.473 2 0 yes 3.753 36 40 1 35 CYS QB 4 no 100.0 100.0 5.824 5.825 0.001 16 3 no 0.065 0 0 1 36 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 ARG QB 8 no 100.0 100.0 3.078 3.078 0.000 12 2 no 0.042 0 0 1 37 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0 1 38 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 CYS QB 1 no 100.0 99.9 9.737 9.744 0.008 24 9 no 0.101 0 0 1 41 GLY QA 23 no 100.0 99.7 1.434 1.438 0.004 5 4 no 0.121 0 0 1 42 PHE QB 21 no 100.0 100.0 1.466 1.466 0.000 6 3 no 0.020 0 0 1 43 ASP QB 27 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0 1 44 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0 1 45 CYS QB 15 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.298 0 0 1 48 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 LEU QB 14 no 100.0 100.0 0.639 0.639 0.000 8 0 no 0.021 0 0 1 51 ASN QB 19 no 100.0 100.0 0.719 0.719 0.000 6 0 no 0.012 0 0 1 51 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 58 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 stop_ save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 2:12:57 PM GMT (wattos1)