NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
436623 | 2k1h | 15678 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k1h save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 27 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 7.4 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 0.546 _Stereo_assign_list.Total_e_high_states 11.612 _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 7 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0 1 8 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0 1 17 VAL QG 25 no 100.0 0.0 0.000 0.090 0.090 2 0 no 0.464 0 0 1 18 SER QB 2 no 70.0 93.0 2.288 2.459 0.171 14 0 no 0.501 0 1 1 19 LEU QD 4 no 100.0 98.6 0.222 0.225 0.003 12 0 no 0.176 0 0 1 26 ASN QD 24 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0 1 43 ASN QD 3 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 46 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 47 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 GLY QA 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 51 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 56 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 VAL QG 1 no 100.0 99.1 3.273 3.304 0.031 23 0 no 0.291 0 0 1 58 LEU QB 22 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0 1 58 LEU QD 12 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.263 0 0 1 60 PHE QB 5 yes 100.0 96.9 2.692 2.777 0.085 9 0 no 0.418 0 0 1 64 ASP QB 6 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.140 0 0 1 70 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 ASN QD 11 no 100.0 91.9 1.275 1.387 0.112 7 0 no 0.496 0 0 1 72 ASN QD 17 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0 1 74 LEU QB 10 no 100.0 84.0 0.163 0.194 0.031 7 0 no 0.247 0 0 1 75 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 76 PRO QD 9 yes 100.0 99.7 1.154 1.158 0.004 8 2 no 0.155 0 0 1 82 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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