NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
649313 | 6pv0 | 30641 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6pv0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 27 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 11.1 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 3.7 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 1.513 _Stereo_assign_list.Total_e_high_states 29.255 _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 2 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 2 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0 1 2 PRO QG 27 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 3 PHE QB 7 no 100.0 98.9 0.214 0.216 0.002 9 3 no 0.156 0 0 1 5 CYS QB 3 no 100.0 88.9 1.934 2.176 0.241 11 3 no 0.859 0 4 1 7 TRP QB 9 no 100.0 68.4 0.386 0.564 0.178 8 0 no 0.422 0 0 1 9 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 CYS QB 8 yes 100.0 79.9 1.131 1.415 0.284 8 0 yes 1.377 1 3 1 12 LYS QG 11 no 80.0 84.8 1.573 1.854 0.281 7 2 no 0.950 0 4 1 13 ARG QG 13 no 100.0 99.7 0.150 0.151 0.001 5 0 no 0.051 0 0 1 14 PHE QB 6 no 100.0 76.8 0.640 0.834 0.193 9 2 no 0.755 0 4 1 16 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 16 ARG QG 21 no 100.0 100.0 0.028 0.028 0.000 3 2 no 0.530 0 1 1 17 SER QB 24 no 60.0 23.5 0.036 0.153 0.117 2 0 no 0.638 0 4 1 18 ASP QB 19 no 70.0 2.7 0.001 0.025 0.024 3 0 no 0.197 0 0 1 19 GLU QB 4 yes 100.0 100.0 0.930 0.930 0.000 10 1 no 0.000 0 0 1 20 LEU QB 2 no 100.0 99.4 0.382 0.384 0.002 15 6 no 0.144 0 0 1 20 LEU QD 1 no 100.0 99.8 18.991 19.034 0.043 20 6 no 0.513 0 1 1 21 GLN QG 23 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.092 0 0 1 22 ARG QB 18 no 30.0 51.5 0.024 0.047 0.023 4 1 no 0.397 0 0 1 22 ARG QD 17 no 10.0 0.4 0.000 0.016 0.016 4 1 no 0.397 0 0 1 23 HIS QB 5 no 100.0 99.8 0.796 0.797 0.001 10 2 no 0.115 0 0 1 25 ARG QG 10 no 100.0 68.3 0.072 0.105 0.033 7 0 no 0.443 0 0 1 27 HIS QB 12 yes 100.0 86.2 0.451 0.523 0.072 6 0 no 0.732 0 1 1 29 GLY QA 16 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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