NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
494772 | 2kv9 | 16771 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kv9 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 47 _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 1.484 _Stereo_assign_list.Total_e_high_states 3.271 _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 23 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 ILE QG 36 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.288 0 0 1 28 TRP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 ILE QG 13 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.245 0 0 1 34 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0 1 35 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0 1 36 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.084 0 0 1 37 ARG QB 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 37 ARG QD 7 no 100.0 0.0 0.000 0.232 0.232 10 0 no 0.892 0 7 1 37 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 39 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 PHE QB 2 no 100.0 0.0 0.000 0.010 0.010 16 4 no 0.171 0 0 1 42 LYS QG 23 no 0.0 0.0 0.000 0.050 0.050 6 0 no 0.346 0 0 1 43 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0 1 44 GLU QG 21 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.370 0 0 1 45 GLU QG 20 no 100.0 0.0 0.000 0.080 0.080 6 0 no 0.409 0 0 1 47 ARG QB 19 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.273 0 0 1 47 ARG QD 37 no 100.0 0.0 0.000 0.049 0.049 2 0 no 0.379 0 0 1 49 ARG QB 18 no 100.0 0.0 0.000 0.059 0.059 6 0 no 0.358 0 0 1 49 ARG QG 17 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.239 0 0 1 51 LYS QB 12 no 100.0 0.0 0.000 0.037 0.037 8 0 no 0.319 0 0 1 51 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 52 TRP QB 33 no 85.0 72.6 0.271 0.374 0.103 4 0 no 0.587 0 1 1 53 ASP QB 32 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.232 0 0 1 56 ASN QB 9 no 100.0 0.0 0.000 0.062 0.062 10 4 no 0.234 0 0 1 56 ASN QD 8 no 100.0 96.3 0.746 0.774 0.028 10 4 no 0.211 0 0 1 57 ASN QB 3 no 100.0 0.0 0.000 0.155 0.155 16 8 no 0.619 0 5 1 57 ASN QD 27 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.251 0 0 1 58 PRO QB 31 no 100.0 0.0 0.000 0.063 0.063 4 0 no 0.314 0 0 1 58 PRO QD 6 no 95.0 0.0 0.000 0.087 0.087 14 8 no 0.327 0 0 1 58 PRO QG 30 no 100.0 95.7 0.264 0.276 0.012 4 0 no 0.136 0 0 1 59 LEU QB 29 no 100.0 0.0 0.000 0.047 0.047 4 0 no 0.254 0 0 1 59 LEU QD 16 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.078 0 0 1 60 TYR QB 1 no 100.0 0.0 0.000 0.038 0.038 16 4 no 0.241 0 0 1 61 LYS QG 15 no 85.0 82.1 0.505 0.615 0.110 7 0 no 0.511 0 1 1 65 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 PHE QB 11 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.276 0 0 1 69 ASN QB 5 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.271 0 0 1 70 ILE QG 4 no 95.0 0.0 0.000 0.114 0.114 14 4 no 0.315 0 0 1 73 ARG QB 10 no 0.0 0.0 0.000 0.012 0.012 8 0 no 0.183 0 0 stop_ save_
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