NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
631147 | 5vr5 | 30292 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vr5 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 20 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 5.0 _Stereo_assign_list.Model_count 11 _Stereo_assign_list.Total_e_low_states 1.281 _Stereo_assign_list.Total_e_high_states 16.776 _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 SER QB 18 no 100.0 100.0 0.148 0.148 0.000 2 0 no 0.000 0 0 1 2 ASP QB 13 no 90.9 0.0 0.000 0.017 0.017 4 0 no 0.160 0 0 1 5 TYR QB 5 no 100.0 92.1 0.092 0.100 0.008 6 0 no 0.092 0 0 1 6 ASN QB 6 no 100.0 100.0 0.874 0.874 0.000 6 2 no 0.037 0 0 1 6 ASN QD 16 no 100.0 100.0 1.802 1.802 0.000 3 2 no 0.005 0 0 1 8 ASP QB 12 no 100.0 81.7 0.251 0.307 0.056 4 0 no 0.257 0 0 1 9 PHE QB 4 no 100.0 98.8 0.820 0.830 0.010 6 0 no 0.117 0 0 1 10 ILE QG 2 no 100.0 99.7 1.884 1.890 0.006 8 0 no 0.089 0 0 1 11 ASN QB 11 no 100.0 99.8 0.137 0.137 0.000 4 0 no 0.054 0 0 1 11 ASN QD 20 no 100.0 100.0 1.164 1.164 0.000 1 0 no 0.006 0 0 1 12 ASN QB 14 no 100.0 99.4 0.731 0.735 0.005 4 2 no 0.207 0 0 1 12 ASN QD 15 no 100.0 100.0 2.374 2.375 0.001 3 2 no 0.070 0 0 1 14 LEU QB 17 no 100.0 0.0 0.000 0.031 0.031 2 0 no 0.399 0 0 1 15 LEU QD 1 no 100.0 56.6 1.319 2.330 1.012 8 0 yes 0.710 0 22 1 16 ASN QB 3 no 100.0 72.2 0.175 0.243 0.068 6 0 no 0.507 0 1 1 16 ASN QD 19 no 100.0 99.9 1.400 1.402 0.001 1 0 no 0.122 0 0 1 17 GLU QB 10 no 100.0 95.7 1.001 1.046 0.045 4 0 no 0.181 0 0 1 17 GLU QG 9 no 100.0 97.9 0.353 0.360 0.008 4 0 no 0.113 0 0 1 18 HIS QB 8 no 100.0 99.1 0.972 0.981 0.009 4 0 no 0.156 0 0 1 20 HIS QB 7 no 9.1 0.0 0.000 0.003 0.003 4 0 no 0.056 0 0 stop_ save_
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