NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
570728 | 2mgv | 19605 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mgv save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 33 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 3.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 0.186 _Stereo_assign_list.Total_e_high_states 7.855 _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 VAL QG 8 no 90.0 90.4 0.000 0.000 0.000 6 0 no 0.016 0 0 1 7 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 9 GLY QA 32 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 11 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 16 ARG QB 16 no 100.0 67.7 0.025 0.037 0.012 4 0 no 0.107 0 0 1 16 ARG QD 30 no 90.0 100.0 0.014 0.014 0.000 2 0 no 0.001 0 0 1 16 ARG QG 29 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 GLN QB 28 no 80.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0 1 19 LEU QD 2 no 100.0 100.0 0.699 0.699 0.000 8 0 no 0.004 0 0 1 21 ASP QB 1 no 100.0 97.5 0.784 0.804 0.020 8 0 no 0.110 0 0 1 23 GLY QA 27 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.115 0 0 1 24 PHE QB 9 no 100.0 97.8 0.051 0.052 0.001 6 1 no 0.048 0 0 1 25 GLN QB 15 no 100.0 31.9 0.007 0.023 0.016 4 0 no 0.122 0 0 1 26 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 28 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 GLN QB 25 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.000 0 0 1 31 ASN QB 11 no 100.0 96.9 0.192 0.198 0.006 5 0 no 0.088 0 0 1 33 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 34 ASN QB 7 no 100.0 96.2 0.875 0.909 0.034 6 0 no 0.140 0 0 1 35 SER QB 24 no 100.0 100.0 0.064 0.064 0.000 2 0 no 0.000 0 0 1 36 SER QB 23 no 50.0 34.8 0.004 0.013 0.008 2 0 no 0.099 0 0 1 39 TYR QB 14 no 100.0 83.9 0.085 0.101 0.016 4 0 no 0.129 0 0 1 40 GLY QA 33 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.023 0 0 1 42 VAL QG 17 no 100.0 100.0 0.847 0.847 0.000 3 0 no 0.000 0 0 1 43 VAL QG 6 no 100.0 100.0 2.080 2.080 0.000 6 0 no 0.000 0 0 1 46 SER QB 22 no 60.0 37.5 0.001 0.003 0.002 2 0 no 0.067 0 0 1 48 SER QB 21 no 100.0 61.3 0.030 0.048 0.019 2 0 no 0.105 0 0 1 49 GLY QA 20 yes 100.0 99.5 0.348 0.350 0.002 2 0 no 0.052 0 0 1 55 SER QB 19 no 100.0 100.0 0.374 0.374 0.000 2 0 no 0.000 0 0 1 57 VAL QG 4 no 100.0 99.9 0.135 0.135 0.000 8 1 no 0.021 0 0 1 62 SER QB 10 no 100.0 98.1 0.691 0.705 0.014 5 0 no 0.193 0 0 1 63 ASN QB 5 no 100.0 90.4 0.337 0.373 0.036 6 0 no 0.181 0 0 stop_ save_
Contact the webmaster for help, if required. Sunday, June 16, 2024 2:12:02 PM GMT (wattos1)