NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
651352 | 6vpn | 30720 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vpn save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 54 _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 0.015 _Stereo_assign_list.Total_e_high_states 24.055 _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 1 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 1 LYS QG 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0 1 4 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.049 0 0 1 6 LEU QB 12 no 100.0 100.0 0.994 0.994 0.000 8 4 no 0.024 0 0 1 6 LEU QD 1 no 100.0 99.7 2.071 2.076 0.005 29 12 no 0.104 0 0 1 8 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LYS QE 49 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.128 0 0 1 11 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 PRO QB 18 no 100.0 100.0 1.243 1.243 0.000 5 0 no 0.028 0 0 1 13 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 CYS QB 17 no 100.0 100.0 2.193 2.193 0.000 5 0 no 0.021 0 0 1 15 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 GLY QA 15 no 100.0 100.0 1.683 1.683 0.000 6 2 no 0.017 0 0 1 19 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 20 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 21 ASP QB 14 no 100.0 99.6 0.354 0.356 0.001 7 2 no 0.087 0 0 1 22 ASP QB 8 no 100.0 97.7 0.056 0.057 0.001 8 0 no 0.069 0 0 1 23 HIS QB 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0 1 24 CYS QB 4 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.021 0 0 1 25 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0 1 26 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 27 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0 1 27 LYS QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 27 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 GLU QB 6 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.014 0 0 1 28 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 29 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 30 LEU QD 2 no 100.0 100.0 8.737 8.737 0.000 19 6 no 0.025 0 0 1 31 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 31 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0 1 31 ARG QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0 1 34 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 1 35 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 ARG QB 13 no 100.0 99.9 1.997 1.998 0.001 7 0 no 0.053 0 0 1 36 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0 1 37 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.044 0 0 1 40 ARG QG 11 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.094 0 0 1 41 CYS QB 7 no 100.0 99.9 0.547 0.548 0.001 8 0 no 0.063 0 0 1 42 TRP QB 3 no 100.0 100.0 3.731 3.731 0.000 12 2 no 0.019 0 0 1 43 CYS QB 10 no 100.0 100.0 0.434 0.434 0.000 8 4 no 0.002 0 0 1 45 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0 1 47 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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