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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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451597 |
2rpa ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpa save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 38 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 5.3 _Stereo_assign_list.Deassign_count 11 _Stereo_assign_list.Deassign_percentage 28.9 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 405.989 _Stereo_assign_list.Total_e_high_states 463.171 _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 10 GLN QB 38 no 100.0 0.0 0.000 0.467 0.467 2 0 yes 1.074 2 13 1 15 ASN QB 12 no 100.0 0.0 0.000 111.225 111.225 8 0 yes 8.259 40 40 1 20 ARG QB 18 no 50.0 22.9 0.274 1.198 0.924 5 1 yes 1.354 3 15 1 21 GLU QB 3 no 100.0 68.3 2.432 3.562 1.130 13 5 yes 1.717 9 12 1 21 GLU QG 6 no 90.0 0.0 0.000 1.153 1.153 10 4 no 0.917 0 7 1 22 TYR QB 2 no 100.0 9.7 22.791 234.767 211.977 16 0 yes 8.187 120 145 1 24 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 LEU QB 5 no 0.0 0.0 0.000 1.969 1.969 10 4 yes 1.582 19 36 1 25 LEU QD 1 no 20.0 0.0 0.000 1.211 1.211 18 12 yes 1.915 9 13 1 28 TYR QB 13 yes 100.0 14.8 0.291 1.970 1.679 7 0 yes 1.067 17 49 1 30 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 TYR QB 11 no 100.0 97.3 3.678 3.778 0.100 8 0 no 0.588 0 4 1 36 GLN QB 10 no 100.0 0.0 0.000 0.391 0.391 8 0 yes 0.665 0 20 1 40 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 42 MET QB 9 no 100.0 26.1 25.329 96.987 71.659 8 0 yes 8.921 20 20 1 42 MET QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 ASN QB 4 no 100.0 100.0 0.974 0.974 0.000 11 2 no 0.003 0 0 1 44 LYS QB 14 no 100.0 86.0 1.243 1.445 0.203 7 2 no 0.460 0 0 1 45 TYR QB 25 yes 100.0 100.0 0.171 0.171 0.000 4 0 no 0.000 0 0 1 46 LEU QB 8 no 100.0 0.0 0.000 0.207 0.207 8 0 no 0.484 0 0 1 47 TYR QB 24 no 100.0 0.0 0.000 0.036 0.036 4 0 no 0.223 0 0 1 48 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 LYS QG 31 no 100.0 0.0 0.000 0.078 0.078 2 0 no 0.542 0 2 1 58 TRP QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 GLU QG 20 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.541 0 1 1 70 LYS QB 15 no 100.0 0.0 0.000 0.396 0.396 6 0 no 0.921 0 13 1 71 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 GLN QG 19 no 100.0 0.0 0.000 0.974 0.974 4 0 yes 0.889 0 31 1 74 ASP QB 7 no 100.0 0.0 0.000 0.189 0.189 8 0 no 0.779 0 8 1 77 LYS QG 28 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.118 0 0 stop_ save_
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