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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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451135 |
2ro9 ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ro9 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 70 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 4.3 _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 0.642 _Stereo_assign_list.Total_e_high_states 21.013 _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 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 2 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 GLU QB 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.043 0 0 1 5 GLU QB 67 no 15.0 100.0 0.033 0.033 0.000 2 0 no 0.000 0 0 1 5 GLU QG 66 no 100.0 0.0 0.000 0.102 0.102 2 0 no 0.511 0 1 1 6 LEU QB 17 yes 100.0 100.0 0.106 0.106 0.000 7 0 no 0.000 0 0 1 6 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0 1 7 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLU QG 32 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.176 0 0 1 10 PHE QB 4 no 100.0 100.0 0.028 0.028 0.000 14 0 no 0.188 0 0 1 11 ARG QB 34 no 40.0 48.7 0.051 0.105 0.054 3 0 no 0.469 0 0 1 12 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 13 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 ASP QB 9 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.106 0 0 1 15 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LYS QG 30 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.270 0 0 1 19 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 PHE QB 8 no 75.0 44.1 0.020 0.045 0.025 10 0 no 0.322 0 0 1 22 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLU QB 15 yes 100.0 100.0 0.126 0.126 0.000 8 0 no 0.000 0 0 1 25 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0 1 26 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 ARG QD 10 no 100.0 0.0 0.000 0.064 0.064 10 4 no 0.413 0 0 1 28 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 VAL QG 2 no 100.0 98.7 2.221 2.249 0.028 20 0 no 0.294 0 0 1 30 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 MET QG 23 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.116 0 0 1 32 ASN QB 55 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.108 0 0 1 33 LEU QB 18 no 90.0 100.0 0.192 0.192 0.000 7 2 no 0.000 0 0 1 33 LEU QD 12 no 100.0 99.3 3.221 3.243 0.022 9 4 no 0.326 0 0 1 35 GLU QG 11 no 100.0 74.8 0.062 0.083 0.021 9 2 no 0.326 0 0 1 36 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 LEU QB 33 no 100.0 0.0 0.000 0.007 0.007 4 2 no 0.137 0 0 1 37 LEU QD 16 no 80.0 99.9 1.552 1.554 0.002 8 2 no 0.091 0 0 1 39 ASP QB 53 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.219 0 0 1 40 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 40 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 VAL QG 1 no 100.0 100.0 11.619 11.622 0.003 21 6 no 0.120 0 0 1 45 MET QB 21 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.073 0 0 1 45 MET QG 14 no 100.0 94.8 0.931 0.982 0.051 8 0 no 0.255 0 0 1 46 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 GLU QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0 1 48 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 VAL QG 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.102 0 0 1 53 GLY QA 20 no 100.0 0.0 0.000 0.162 0.162 6 0 no 0.568 0 1 1 54 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLY QA 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0 1 56 GLN QB 42 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.169 0 0 1 56 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 ASN QB 13 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.135 0 0 1 59 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 GLU QB 7 no 95.0 88.5 0.097 0.110 0.013 11 0 no 0.147 0 0 1 61 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 PHE QB 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0 1 63 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 15 1 no 0.143 0 0 1 64 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 VAL QG 5 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.131 0 0 1 66 MET QB 19 yes 100.0 91.0 0.113 0.124 0.011 6 0 no 0.309 0 0 1 67 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0 stop_ save_
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