NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
507664 | 2en1 | 10230 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2en1 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 0.024 _Stereo_assign_list.Total_e_high_states 162.379 _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 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LYS QB 21 no 100.0 100.0 3.447 3.447 0.001 16 7 no 0.083 0 0 1 11 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0 1 12 PRO QB 34 no 100.0 100.0 1.423 1.423 0.000 8 0 no 0.025 0 0 1 12 PRO QD 17 no 100.0 100.0 4.823 4.823 0.000 18 6 no 0.017 0 0 1 12 PRO QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 13 PHE QB 6 no 100.0 100.0 9.287 9.287 0.000 29 12 no 0.038 0 0 1 14 LYS QB 24 no 100.0 100.0 0.345 0.345 0.000 15 4 no 0.000 0 0 1 14 LYS QD 30 no 100.0 99.9 0.619 0.620 0.000 11 5 no 0.039 0 0 1 14 LYS QG 10 no 100.0 100.0 5.044 5.044 0.000 25 9 no 0.019 0 0 1 15 CYS QB 3 no 100.0 100.0 7.639 7.639 0.000 36 10 no 0.005 0 0 1 16 GLU QB 35 no 100.0 100.0 2.625 2.626 0.001 8 1 no 0.052 0 0 1 16 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 GLU QB 20 no 100.0 100.0 2.604 2.605 0.001 16 6 no 0.067 0 0 1 17 GLU QG 23 no 100.0 100.0 0.955 0.955 0.000 15 4 no 0.017 0 0 1 18 CYS QB 26 no 100.0 100.0 2.186 2.186 0.000 13 6 no 0.005 0 0 1 19 GLY QA 12 no 100.0 100.0 4.008 4.009 0.001 23 10 no 0.039 0 0 1 20 LYS QB 13 no 100.0 100.0 2.261 2.261 0.000 20 6 no 0.000 0 0 1 20 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0 1 20 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0 1 20 LYS QG 25 no 100.0 100.0 3.153 3.153 0.000 14 5 no 0.000 0 0 1 21 ARG QB 18 no 100.0 100.0 1.327 1.327 0.000 17 6 no 0.011 0 0 1 21 ARG QG 11 no 100.0 100.0 7.081 7.082 0.001 23 7 no 0.083 0 0 1 22 PHE QB 2 no 100.0 99.9 9.185 9.192 0.007 41 17 no 0.093 0 0 1 24 GLN QB 32 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.043 0 0 1 24 GLN QE 29 no 100.0 99.9 0.892 0.892 0.001 11 5 no 0.041 0 0 1 25 ASN QB 22 no 100.0 100.0 2.094 2.095 0.001 15 4 no 0.045 0 0 1 25 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 27 GLN QB 7 no 100.0 100.0 4.853 4.854 0.000 28 10 no 0.043 0 0 1 27 GLN QE 16 no 100.0 100.0 2.920 2.921 0.000 18 6 no 0.037 0 0 1 27 GLN QG 19 no 100.0 100.0 1.500 1.500 0.000 16 4 no 0.000 0 0 1 28 LEU QB 4 no 100.0 100.0 6.942 6.942 0.000 32 11 no 0.043 0 0 1 28 LEU QD 1 no 100.0 100.0 43.833 43.834 0.000 52 17 no 0.038 0 0 1 31 HIS QB 9 no 100.0 99.9 4.871 4.878 0.007 26 6 no 0.098 0 0 1 32 GLN QB 8 no 100.0 100.0 7.478 7.479 0.001 26 5 no 0.042 0 0 1 32 GLN QE 15 no 100.0 100.0 3.559 3.559 0.000 19 6 no 0.047 0 0 1 33 ARG QB 28 no 100.0 100.0 3.003 3.003 0.000 12 2 no 0.000 0 0 1 33 ARG QG 27 no 100.0 100.0 0.822 0.822 0.000 12 2 no 0.030 0 0 1 34 VAL QG 5 no 100.0 100.0 8.501 8.501 0.000 30 8 no 0.030 0 0 1 35 HIS QB 14 no 100.0 100.0 3.075 3.075 0.000 20 7 no 0.017 0 0 1 38 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 39 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0 1 40 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 40 PRO QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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