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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 | cing | stage | program | type | subtype | subsubtype |
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514201 |
2rr9 ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rr9 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.021 _Stereo_assign_list.Total_e_high_states 55.179 _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 42 ARG QD 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 49 GLN QG 22 no 100.0 100.0 0.087 0.087 0.000 1 0 no 0.000 0 0 1 68 HIS QB 17 no 100.0 100.0 0.274 0.274 0.000 2 0 no 0.000 0 0 1 70 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 8 LEU QB 24 no 35.0 100.0 0.072 0.072 0.000 1 1 no 0.000 0 0 2 8 LEU QD 15 no 100.0 100.0 0.951 0.951 0.000 3 2 no 0.000 0 0 2 47 GLY QA 10 no 100.0 99.9 0.336 0.337 0.000 6 0 no 0.051 0 0 2 49 GLN QB 20 no 95.0 100.0 0.351 0.351 0.000 1 0 no 0.000 0 0 2 68 HIS QB 16 no 15.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0 2 70 VAL QG 8 no 100.0 100.0 0.631 0.631 0.000 9 2 no 0.000 0 0 3 4 GLU QG 12 no 100.0 100.0 2.153 2.153 0.000 5 0 no 0.028 0 0 3 6 GLN QE 5 no 100.0 100.0 2.910 2.911 0.001 14 3 no 0.045 0 0 3 11 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 3 16 GLN QE 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 3 21 VAL QG 1 no 100.0 100.0 18.472 18.474 0.002 23 6 no 0.061 0 0 3 22 ASN QD 2 no 100.0 100.0 6.895 6.896 0.000 17 2 no 0.025 0 0 3 24 GLN QE 11 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0 3 25 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.028 0 0 3 31 LEU QD 3 no 100.0 100.0 9.289 9.291 0.002 16 0 no 0.061 0 0 3 33 ARG QD 7 no 100.0 99.8 1.657 1.661 0.004 9 0 no 0.069 0 0 3 40 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0 3 41 ASN QB 9 no 100.0 100.0 8.007 8.009 0.003 7 1 no 0.088 0 0 3 41 ASN QD 4 no 100.0 99.7 3.072 3.081 0.009 14 1 no 0.172 0 0 stop_ save_
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