NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
369336 | 1bbg | 4211 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bbg save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 41 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 2.4 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 1.699 _Stereo_assign_list.Total_e_high_states 49.107 _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 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 2 ASP QB 33 no 100.0 99.2 0.612 0.616 0.005 3 0 no 0.068 0 0 1 4 LEU QB 37 no 100.0 100.0 0.270 0.270 0.000 2 0 no 0.000 0 0 1 4 LEU QD 29 no 100.0 99.7 0.116 0.117 0.000 4 1 no 0.019 0 0 1 5 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 6 TYR QB 2 no 100.0 100.0 0.079 0.079 0.000 10 0 no 0.000 0 0 1 7 GLU QB 4 no 100.0 100.0 1.378 1.378 0.000 10 4 no 0.000 0 0 1 7 GLU QG 7 no 100.0 100.0 0.784 0.784 0.000 8 4 no 0.000 0 0 1 8 GLY QA 36 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ASN QB 13 no 100.0 100.0 0.609 0.609 0.000 7 2 no 0.000 0 0 1 10 ASN QD 38 no 100.0 100.0 0.178 0.178 0.000 2 2 no 0.000 0 0 1 11 CYS QB 11 no 100.0 99.3 1.998 2.013 0.015 7 1 no 0.122 0 0 1 12 GLY QA 21 no 100.0 80.1 0.799 0.998 0.199 5 0 no 0.446 0 0 1 13 LYS QB 18 no 100.0 93.5 0.522 0.558 0.036 6 0 no 0.171 0 0 1 13 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 14 VAL QG 17 no 100.0 96.4 2.969 3.080 0.110 6 0 no 0.332 0 0 1 15 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 16 LYS QB 9 no 100.0 100.0 1.464 1.464 0.000 7 0 no 0.000 0 0 1 16 LYS QG 35 no 100.0 100.0 0.230 0.230 0.000 2 0 no 0.000 0 0 1 17 TYR QB 1 no 100.0 100.0 2.544 2.544 0.000 10 0 no 0.000 0 0 1 18 CYS QB 12 no 100.0 96.7 1.404 1.451 0.047 7 2 no 0.217 0 0 1 19 CYS QB 23 no 100.0 61.7 0.036 0.059 0.023 5 1 no 0.150 0 0 1 20 SER QB 20 no 100.0 100.0 0.182 0.182 0.000 5 0 no 0.000 0 0 1 21 PRO QB 14 no 100.0 100.0 0.391 0.391 0.000 7 4 no 0.000 0 0 1 21 PRO QD 31 no 100.0 100.0 0.168 0.168 0.000 4 3 no 0.000 0 0 1 21 PRO QG 19 no 100.0 100.0 0.139 0.139 0.000 6 6 no 0.000 0 0 1 23 GLY QA 27 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.026 0 0 1 24 LYS QB 26 no 100.0 100.0 0.344 0.344 0.000 4 0 no 0.000 0 0 1 26 CYS QB 28 no 100.0 50.4 0.015 0.030 0.015 4 1 no 0.122 0 0 1 27 VAL QG 6 no 100.0 93.7 17.413 18.584 1.171 8 0 yes 1.082 1 1 1 28 CYS QB 3 no 100.0 95.1 0.914 0.961 0.047 10 2 no 0.217 0 0 1 29 TYR QB 5 no 100.0 100.0 0.263 0.263 0.000 9 0 no 0.000 0 0 1 30 ASP QB 16 no 100.0 100.0 0.899 0.899 0.000 6 0 no 0.000 0 0 1 31 SER QB 8 no 100.0 100.0 0.831 0.831 0.000 7 0 no 0.000 0 0 1 32 LYS QB 15 no 100.0 100.0 1.331 1.331 0.000 6 0 no 0.000 0 0 1 32 LYS QG 25 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.018 0 0 1 35 CYS QB 30 no 100.0 100.0 0.075 0.075 0.000 4 2 no 0.000 0 0 1 36 ASN QD 39 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0 1 38 ASN QB 10 no 100.0 99.8 5.198 5.206 0.008 7 1 no 0.091 0 0 1 38 ASN QD 34 no 100.0 100.0 2.149 2.149 0.000 3 1 no 0.000 0 0 1 39 CYS QB 22 no 100.0 98.0 1.096 1.119 0.023 5 1 no 0.150 0 0 stop_ save_
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