NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469455 | 1ag7 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ag7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 32 _Stereo_assign_list.Swap_count 5 _Stereo_assign_list.Swap_percentage 15.6 _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 2.033 _Stereo_assign_list.Total_e_high_states 16.433 _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 CYS QB 7 yes 100.0 92.0 0.423 0.460 0.037 11 0 no 0.243 0 0 1 4 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 5 ARG QB 32 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0 1 5 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 ARG QG 18 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.179 0 0 1 6 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 8 ARG QG 16 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.216 0 0 1 9 CYS QB 5 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.120 0 0 1 12 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 CYS QB 1 yes 100.0 98.3 1.571 1.598 0.027 24 8 no 0.204 0 0 1 14 CYS QB 11 yes 100.0 99.4 0.624 0.628 0.004 10 0 no 0.080 0 0 1 15 MET QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0 1 16 GLY QA 27 no 100.0 0.0 0.000 0.061 0.061 4 0 no 0.261 0 0 1 17 LEU QB 4 yes 100.0 99.3 6.554 6.598 0.044 14 6 no 0.170 0 0 1 17 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 21 7 no 0.000 0 0 1 18 ARG QB 10 no 0.0 0.0 0.000 0.064 0.064 10 0 no 0.227 0 0 1 18 ARG QG 9 no 100.0 0.0 0.000 0.028 0.028 10 0 no 0.211 0 0 1 19 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 GLY QA 12 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.134 0 0 1 21 ARG QB 25 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.261 0 0 1 21 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0 1 23 ASN QB 15 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.222 0 0 1 24 PRO QB 23 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.101 0 0 1 24 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLN QG 14 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.278 0 0 1 26 LYS QG 13 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.113 0 0 1 27 CYS QB 3 yes 100.0 78.2 5.228 6.688 1.460 19 7 no 0.384 0 0 1 28 ILE QG 6 no 100.0 0.0 0.000 0.136 0.136 12 4 no 0.402 0 0 1 29 GLY QA 8 no 100.0 0.0 0.000 0.089 0.089 10 0 no 0.269 0 0 1 31 HIS QB 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0 1 33 ASP QB 19 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.275 0 0 stop_ save_
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