NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
577031 | 2mox | 19955 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mox save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 22 _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 0.152 _Stereo_assign_list.Total_e_high_states 4.541 _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 20 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 24 GLU QG 21 no 10.0 93.3 0.003 0.003 0.000 1 0 no 0.064 0 0 1 27 LEU QB 20 no 100.0 98.8 1.587 1.606 0.019 1 0 no 0.301 0 0 1 30 GLY QA 19 no 90.0 100.0 0.212 0.212 0.000 1 0 no 0.000 0 0 1 31 ASP QB 11 no 95.0 96.6 0.544 0.563 0.019 2 0 no 0.329 0 0 1 39 ILE QG 10 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.246 0 0 1 44 TYR QB 18 no 70.0 99.7 0.061 0.061 0.000 1 0 no 0.040 0 0 1 46 GLY QA 3 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 47 GLU QG 17 no 35.0 100.0 0.332 0.332 0.000 1 0 no 0.002 0 0 1 48 HIS QB 9 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.248 0 0 1 50 GLY QA 8 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 ARG QB 2 no 95.0 66.1 0.004 0.006 0.002 3 0 no 0.171 0 0 1 51 ARG QD 7 no 70.0 99.8 0.196 0.197 0.000 2 0 no 0.061 0 0 1 53 GLY QA 1 no 75.0 89.8 0.232 0.258 0.026 6 0 no 0.281 0 0 1 57 ARG QB 16 no 55.0 94.8 0.258 0.272 0.014 1 0 no 0.372 0 0 1 60 ILE QG 6 no 25.0 98.1 0.160 0.163 0.003 2 0 no 0.094 0 0 1 82 TYR QB 5 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 112 GLN QB 14 no 20.0 85.4 0.090 0.105 0.015 1 0 no 0.201 0 0 1 112 GLN QG 4 no 30.0 99.4 0.710 0.714 0.004 2 0 no 0.212 0 0 1 128 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 138 VAL QG 12 no 20.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0 stop_ save_
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