NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
430959 | 2jpj | 15259 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jpj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 20 _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 0.414 _Stereo_assign_list.Total_e_high_states 38.477 _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 7 GLY QA 10 no 100.0 95.7 1.345 1.406 0.061 8 0 no 0.408 0 0 1 8 GLN QG 9 no 35.0 0.6 0.001 0.173 0.172 8 0 no 0.789 0 7 1 9 GLY QA 16 no 100.0 99.9 0.248 0.248 0.000 5 0 no 0.051 0 0 1 11 GLY QA 19 no 100.0 100.0 1.733 1.733 0.000 4 1 no 0.056 0 0 1 12 ARG QG 8 no 95.0 100.0 1.799 1.799 0.001 9 1 no 0.091 0 0 1 13 VAL QG 3 no 100.0 100.0 9.842 9.842 0.000 12 0 no 0.006 0 0 1 16 TRP QB 7 no 100.0 100.0 1.203 1.203 0.000 9 0 no 0.001 0 0 1 17 VAL QG 2 no 100.0 100.0 14.080 14.080 0.000 15 1 no 0.000 0 0 1 18 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 23 ASN QB 6 no 0.0 0.0 0.000 0.170 0.170 11 4 no 0.926 0 5 1 23 ASN QD 13 no 50.0 100.0 0.066 0.066 0.000 7 4 no 0.013 0 0 1 27 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 ASN QB 12 no 80.0 98.6 0.117 0.119 0.002 7 2 no 0.141 0 0 1 28 ASN QD 15 no 100.0 99.8 1.108 1.110 0.002 6 2 no 0.141 0 0 1 29 GLN QB 4 no 40.0 100.0 0.001 0.001 0.000 11 1 no 0.001 0 0 1 29 GLN QE 20 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 31 SER QB 11 no 100.0 100.0 1.014 1.015 0.000 8 1 no 0.026 0 0 1 34 ASN QB 1 no 100.0 99.9 4.111 4.116 0.005 21 5 no 0.075 0 0 1 34 ASN QD 5 no 100.0 100.0 1.394 1.394 0.000 11 4 no 0.001 0 0 1 39 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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