NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
374030 | 1e5c | 4623 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e5c save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 26 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 7.7 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 5 _Stereo_assign_list.Total_e_low_states 0.065 _Stereo_assign_list.Total_e_high_states 107.816 _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 3 CYS QB 18 no 100.0 98.7 0.529 0.536 0.007 6 1 no 0.079 0 0 1 9 ARG QB 24 no 100.0 100.0 0.783 0.783 0.000 3 0 no 0.013 0 0 1 11 GLU QB 14 no 100.0 99.3 0.610 0.614 0.004 7 0 no 0.057 0 0 1 16 GLY QA 7 yes 100.0 100.0 2.166 2.167 0.001 10 0 no 0.031 0 0 1 19 VAL QG 3 no 100.0 99.9 19.793 19.819 0.026 23 6 no 0.108 0 0 1 21 TYR QB 21 no 100.0 100.0 0.215 0.215 0.000 4 0 no 0.000 0 0 1 23 VAL QG 2 no 100.0 100.0 23.032 23.033 0.002 32 3 no 0.053 0 0 1 29 TRP QB 12 no 100.0 99.8 3.436 3.442 0.006 8 2 no 0.079 0 0 1 33 LEU QB 23 no 100.0 5.4 0.000 0.000 0.000 3 0 no 0.025 0 0 1 35 LEU QB 25 no 100.0 100.0 2.957 2.957 0.000 2 0 no 0.006 0 0 1 35 LEU QD 26 no 20.0 100.0 0.864 0.864 0.000 1 0 no 0.018 0 0 1 36 ASN QB 16 no 100.0 100.0 1.982 1.982 0.000 7 1 no 0.000 0 0 1 39 GLN QB 13 no 100.0 100.0 1.895 1.895 0.000 7 0 no 0.013 0 0 1 45 TRP QB 10 no 100.0 100.0 2.172 2.172 0.000 8 0 no 0.004 0 0 1 48 ASN QB 19 no 100.0 100.0 1.153 1.153 0.000 5 0 no 0.015 0 0 1 56 ARG QB 22 no 100.0 100.0 0.451 0.451 0.000 4 1 no 0.006 0 0 1 58 VAL QG 1 no 100.0 100.0 28.631 28.632 0.000 34 2 no 0.019 0 0 1 60 PRO QB 17 no 100.0 100.0 0.994 0.994 0.000 6 0 no 0.000 0 0 1 60 PRO QG 20 no 100.0 100.0 1.091 1.091 0.000 4 0 no 0.007 0 0 1 65 ASN QB 11 no 100.0 100.0 0.742 0.742 0.000 8 1 no 0.022 0 0 1 67 PHE QB 8 no 100.0 100.0 1.225 1.226 0.000 9 2 no 0.022 0 0 1 68 GLY QA 6 yes 100.0 100.0 1.308 1.308 0.001 10 0 no 0.030 0 0 1 71 VAL QG 4 no 100.0 99.8 7.105 7.118 0.013 17 6 no 0.092 0 0 1 74 ASN QB 15 no 80.0 100.0 0.001 0.001 0.000 7 1 no 0.000 0 0 1 80 PRO QD 9 no 100.0 99.9 3.467 3.470 0.002 8 0 no 0.053 0 0 1 84 CYS QB 5 no 100.0 99.8 1.148 1.150 0.002 13 2 no 0.054 0 0 stop_ save_
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