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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 | bmrb_id | cing | stage | program | type | subtype | subsubtype |
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609098 |
2n7y ![]() ![]() |
25827 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7y save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 46 _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 0.053 _Stereo_assign_list.Total_e_high_states 6.340 _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 5 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 GLN QG 38 no 10.0 87.1 0.004 0.005 0.001 2 0 no 0.100 0 0 1 6 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 9 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 12 ARG QB 3 no 65.0 12.0 0.002 0.019 0.017 9 2 no 0.270 0 0 1 12 ARG QG 2 no 100.0 99.4 1.539 1.549 0.010 10 2 no 0.168 0 0 1 14 LEU QB 6 no 70.0 100.0 0.344 0.344 0.000 7 3 no 0.000 0 0 1 14 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 15 GLY QA 21 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 21 CYS QB 31 no 55.0 82.2 0.013 0.016 0.003 3 1 no 0.123 0 0 1 22 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 24 SER QB 4 no 85.0 99.9 3.763 3.768 0.005 7 1 no 0.123 0 0 1 27 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 ARG QB 8 no 40.0 96.2 0.025 0.026 0.001 6 0 no 0.080 0 0 1 29 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 32 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 33 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 33 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 34 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 MET QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 LYS QB 36 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.092 0 0 1 42 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0 1 42 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0 1 44 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 44 GLN QG 13 no 40.0 99.6 0.045 0.045 0.000 5 1 no 0.052 0 0 1 45 GLY QA 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 51 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 52 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 55 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 59 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 GLN QG 16 no 40.0 99.9 0.157 0.158 0.000 4 0 no 0.042 0 0 1 62 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 64 GLN QB 1 no 100.0 96.3 0.376 0.391 0.014 10 1 no 0.257 0 0 1 64 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 66 GLY QA 14 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.170 0 0 1 68 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 PHE QB 11 no 25.0 75.7 0.008 0.011 0.003 5 0 no 0.160 0 0 1 71 GLU QB 9 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 71 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 76 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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