NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
378627 | 1hiq | 1344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hiq save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 50 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 2.0 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 4.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 3.917 _Stereo_assign_list.Total_e_high_states 27.858 _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 3 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 4 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0 1 4 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 GLN QB 40 no 100.0 99.7 0.602 0.604 0.002 2 0 no 0.062 0 0 1 6 CYS QB 49 no 90.0 100.0 0.024 0.024 0.000 1 0 no 0.000 0 0 1 7 CYS QB 24 no 80.0 100.0 0.471 0.471 0.000 3 0 no 0.000 0 0 1 9 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 12 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.062 0 0 1 13 LEU QB 4 no 60.0 99.8 0.218 0.219 0.000 8 2 no 0.062 0 0 1 13 LEU QD 48 no 40.0 100.0 0.125 0.125 0.000 1 0 no 0.000 0 0 1 14 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLN QB 14 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0 1 16 LEU QB 8 no 10.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 16 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 17 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0 1 17 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 18 ASN QB 23 no 40.0 100.0 0.092 0.092 0.000 3 0 no 0.000 0 0 1 19 TYR QB 5 no 80.0 99.3 0.072 0.073 0.001 7 4 no 0.041 0 0 1 19 TYR QD 36 yes 100.0 100.0 5.197 5.197 0.000 2 0 no 0.000 0 0 1 20 CYS QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 2 2 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 3 ASN QB 11 no 70.0 95.9 0.032 0.033 0.001 4 0 no 0.063 0 0 2 4 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 5 HIS QB 34 no 100.0 100.0 1.456 1.456 0.000 2 0 no 0.000 0 0 2 6 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 7 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 8 GLY QA 22 no 100.0 99.8 1.252 1.254 0.002 3 0 no 0.084 0 0 2 9 SER QB 21 no 20.0 99.4 0.033 0.033 0.000 3 0 no 0.042 0 0 2 10 HIS QB 20 no 70.0 99.0 0.085 0.086 0.001 3 0 no 0.080 0 0 2 11 LEU QB 46 no 20.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0 2 11 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 12 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 13 GLU QB 19 no 60.0 97.7 0.068 0.070 0.002 3 0 no 0.100 0 0 2 13 GLU QG 30 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0 2 15 LEU QB 2 no 60.0 99.7 0.182 0.182 0.001 13 9 no 0.041 0 0 2 15 LEU QD 7 no 70.0 100.0 0.642 0.642 0.000 6 2 no 0.000 0 0 2 16 TYR QB 18 no 100.0 100.0 0.263 0.263 0.000 3 0 no 0.000 0 0 2 16 TYR QD 26 no 90.0 83.7 10.016 11.966 1.950 3 3 yes 2.828 3 3 2 17 LEU QB 16 no 100.0 61.3 0.984 1.606 0.621 4 1 yes 2.493 1 1 2 17 LEU QD 43 no 100.0 0.0 0.000 1.328 1.328 2 2 no 0.000 0 0 2 18 VAL QG 1 no 100.0 100.0 0.799 0.799 0.000 14 9 no 0.000 0 0 2 19 CYS QB 3 no 100.0 100.0 1.278 1.278 0.000 9 5 no 0.028 0 0 2 20 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 2 21 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 22 ARG QB 45 no 40.0 86.7 0.017 0.019 0.003 1 0 no 0.114 0 0 2 23 GLY QA 28 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0 2 24 SER QB 44 no 40.0 98.1 0.024 0.025 0.000 1 0 no 0.061 0 0 2 25 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 28 PRO QD 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0 stop_ save_
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