NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
566790 | 2mdg | 19486 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mdg 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 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.665 _Stereo_assign_list.Total_e_high_states 28.756 _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 HIS QB 29 no 85.0 99.4 2.138 2.150 0.012 4 2 no 0.240 0 0 1 5 LYS QB 26 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.225 0 0 1 6 CYS QB 11 no 100.0 99.1 2.569 2.594 0.025 8 2 no 0.255 0 0 1 7 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 VAL QG 6 no 100.0 84.0 0.161 0.192 0.031 10 4 no 0.234 0 0 1 9 CYS QB 25 no 100.0 0.0 0.000 0.071 0.071 4 0 no 0.360 0 0 1 11 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 PHE QB 16 no 0.0 0.0 0.000 0.026 0.026 6 4 no 0.337 0 0 1 18 GLY QA 12 no 100.0 100.0 0.232 0.232 0.000 7 2 no 0.000 0 0 1 19 LEU QB 4 no 100.0 92.7 0.565 0.610 0.045 13 6 no 0.256 0 0 1 19 LEU QD 3 no 100.0 99.9 6.750 6.756 0.006 15 6 no 0.178 0 0 1 20 ARG QG 40 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.139 0 0 1 21 GLU QB 10 no 100.0 99.7 0.231 0.232 0.001 8 2 no 0.116 0 0 1 21 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 HIS QB 8 no 100.0 100.0 1.244 1.244 0.000 9 2 no 0.000 0 0 1 23 LEU QB 24 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.316 0 0 1 24 GLN QB 23 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.118 0 0 1 24 GLN QG 22 no 0.0 0.0 0.000 0.043 0.043 4 0 no 0.274 0 0 1 26 HIS QB 15 no 90.0 97.5 0.055 0.057 0.001 6 4 no 0.110 0 0 1 28 GLY QA 38 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.204 0 0 1 31 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 TYR QB 14 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.274 0 0 1 34 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 CYS QB 5 no 100.0 70.6 0.087 0.123 0.036 11 4 no 0.419 0 0 1 36 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0 1 37 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0 1 38 CYS QB 18 no 100.0 93.5 1.032 1.104 0.072 5 0 no 0.320 0 0 1 39 GLY QA 28 no 100.0 96.6 3.014 3.120 0.106 4 2 no 0.419 0 0 1 40 GLU QB 34 no 0.0 0.0 0.000 0.012 0.012 2 0 no 0.158 0 0 1 40 GLU QG 33 no 100.0 0.0 0.000 0.045 0.045 2 0 no 0.316 0 0 1 42 PHE QB 7 no 100.0 91.9 0.175 0.190 0.015 10 6 no 0.195 0 0 1 43 PRO QD 27 no 100.0 100.0 0.476 0.476 0.000 4 2 no 0.022 0 0 1 43 PRO QG 30 no 100.0 99.8 0.718 0.719 0.001 3 0 no 0.093 0 0 1 44 SER QB 32 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.198 0 0 1 45 LEU QB 31 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0 1 46 LEU QB 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0 1 48 LEU QB 2 no 100.0 96.6 0.270 0.280 0.010 16 9 no 0.274 0 0 1 48 LEU QD 1 no 100.0 99.6 7.350 7.378 0.028 17 9 no 0.367 0 0 1 50 GLU QG 20 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.389 0 0 1 51 HIS QB 9 no 100.0 100.0 0.403 0.403 0.000 8 2 no 0.000 0 0 1 53 VAL QG 17 no 100.0 100.0 0.621 0.621 0.000 5 0 no 0.000 0 0 1 55 HIS QB 19 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.191 0 0 stop_ save_
Contact the webmaster for help, if required. Wednesday, June 5, 2024 7:06:57 AM GMT (wattos1)