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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
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609141 |
5kjg ![]() ![]() |
30120 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kjg save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 21 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 14.3 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 23.8 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 3.547 _Stereo_assign_list.Total_e_high_states 14.063 _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 ASP QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0 1 4 TRP QB 1 no 100.0 99.9 0.362 0.363 0.000 11 0 no 0.024 0 0 1 5 GLY QA 5 yes 100.0 94.7 1.626 1.717 0.091 7 0 no 0.249 0 0 1 7 LEU QB 3 yes 100.0 93.5 3.004 3.213 0.209 10 0 no 0.463 0 0 1 7 LEU QD 2 yes 100.0 98.5 2.778 2.821 0.043 10 0 no 0.240 0 0 1 8 GLN QB 11 no 50.0 29.9 0.002 0.008 0.006 5 0 no 0.259 0 0 1 8 GLN QG 13 no 50.0 11.6 0.065 0.561 0.496 4 0 yes 1.097 7 11 1 10 ILE QG 17 no 95.0 91.9 0.793 0.863 0.070 3 0 no 0.983 0 1 1 11 LEU QB 6 no 65.0 64.4 0.724 1.124 0.400 7 1 yes 1.298 12 16 1 11 LEU QD 10 no 35.0 10.8 0.090 0.831 0.741 5 0 yes 2.324 3 8 1 12 GLY QA 15 no 95.0 95.5 0.580 0.607 0.027 4 1 no 0.533 0 1 1 13 ARG QB 4 no 70.0 65.2 0.000 0.000 0.000 8 2 no 0.025 0 0 1 13 ARG QD 16 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0 1 13 ARG QG 14 no 100.0 100.0 0.006 0.006 0.000 4 1 no 0.237 0 0 1 14 VAL QG 7 no 50.0 31.9 0.288 0.905 0.616 6 0 yes 2.309 5 6 1 15 ASN QB 9 no 0.0 0.0 0.000 0.000 0.000 5 0 no 0.026 0 0 1 16 LYS QB 21 no 60.0 31.1 0.000 0.000 0.000 1 0 no 0.026 0 0 1 17 HIS QB 12 no 50.0 31.1 0.000 0.000 0.000 4 0 no 0.027 0 0 1 18 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 20 SER QB 19 no 50.0 18.9 0.197 1.042 0.845 1 0 yes 1.840 6 10 1 22 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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