NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
645264 | 6so0 | 27277 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6so0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 58 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 1.7 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.193 _Stereo_assign_list.Total_e_high_states 47.488 _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 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 PHE QD 9 no 100.0 100.0 8.751 8.751 0.000 6 2 no 0.039 0 0 1 5 PHE QE 56 no 90.0 100.0 0.046 0.046 0.000 2 2 no 0.000 0 0 1 7 GLN QB 2 no 100.0 98.4 0.565 0.574 0.009 7 0 no 0.190 0 0 1 7 GLN QG 1 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0 1 9 LYS QB 53 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.195 0 0 1 9 LYS QD 25 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.122 0 0 1 9 LYS QG 24 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.170 0 0 1 11 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0 1 14 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.054 0 0 1 14 TYR QD 28 no 100.0 100.0 1.965 1.965 0.000 4 2 no 0.075 0 0 1 15 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 ASN QB 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0 1 17 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 PRO QG 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.055 0 0 1 18 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 ARG QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 1 19 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 19 GLU QG 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 20 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 ARG QD 19 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.152 0 0 1 20 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0 1 21 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 22 SER QB 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0 1 23 PHE QB 8 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.149 0 0 1 23 PHE QD 27 no 80.0 99.8 1.850 1.853 0.004 4 2 no 0.149 0 0 1 23 PHE QE 58 no 80.0 84.7 6.412 7.568 1.157 1 0 yes 2.484 4 4 1 24 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 TYR QD 26 no 100.0 100.0 11.824 11.827 0.003 4 2 no 0.201 0 0 1 24 TYR QE 11 no 100.0 100.0 6.323 6.324 0.001 5 2 no 0.086 0 0 1 25 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 ARG QD 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 31 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 32 PHE QD 10 no 100.0 100.0 7.351 7.351 0.000 5 2 no 0.019 0 0 1 33 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0 1 34 GLN QG 4 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 35 SER QB 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 36 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 PHE QD 57 no 100.0 100.0 0.260 0.260 0.000 1 0 no 0.000 0 0 1 43 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 LYS QD 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 TRP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 PRO QD 12 no 100.0 100.0 0.949 0.949 0.000 4 0 no 0.030 0 0 1 56 PRO QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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