NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
534434 | 2l7y | 17381 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7y 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 0.045 _Stereo_assign_list.Total_e_high_states 12.659 _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 8 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0 1 11 VAL QG 42 no 100.0 100.0 2.147 2.147 0.000 1 0 no 0.000 0 0 1 16 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.036 0 0 1 20 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 22 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 LEU QB 33 no 95.0 99.8 0.171 0.171 0.000 2 0 no 0.058 0 0 1 30 GLY QA 9 no 100.0 99.9 0.671 0.671 0.000 7 0 no 0.063 0 0 1 31 ARG QD 4 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0 1 32 PHE QB 8 no 100.0 99.7 0.247 0.248 0.001 8 0 no 0.051 0 0 1 34 VAL QG 3 no 100.0 1.9 0.000 0.002 0.002 10 0 no 0.122 0 0 1 36 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 ASN QB 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0 1 39 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 PHE QB 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0 1 48 ASP QB 1 no 5.0 4.9 0.000 0.000 0.000 10 0 no 0.025 0 0 1 49 GLU QB 20 no 80.0 99.7 0.120 0.121 0.000 4 0 no 0.051 0 0 1 50 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLY QA 13 no 100.0 99.1 0.235 0.237 0.002 6 0 no 0.118 0 0 1 56 TYR QB 40 no 45.0 92.9 0.133 0.143 0.010 1 0 no 0.206 0 0 1 57 ASP QB 12 no 65.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0 1 59 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LYS QB 17 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0 1 60 LYS QG 29 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.232 0 0 1 63 ARG QG 39 no 85.0 100.0 1.588 1.589 0.000 1 0 no 0.044 0 0 1 64 GLN QB 7 no 90.0 95.6 0.444 0.465 0.021 8 0 no 0.227 0 0 1 68 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 GLN QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 SER QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 79 VAL QG 10 no 100.0 100.0 0.763 0.763 0.000 6 0 no 0.000 0 0 1 81 VAL QG 5 no 100.0 100.0 5.964 5.965 0.001 10 2 no 0.060 0 0 1 83 PRO QB 27 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0 1 84 LYS QB 38 no 10.0 92.7 0.007 0.007 0.001 1 0 no 0.104 0 0 1 88 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 ASP QB 37 no 55.0 100.0 0.119 0.119 0.000 1 0 no 0.001 0 0 stop_ save_
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