NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
619725 | 5u9b | 30210 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u9b save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 21 _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 0.029 _Stereo_assign_list.Total_e_high_states 53.449 _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 PRO QD 9 no 5.0 100.0 0.012 0.012 0.000 2 0 no 0.010 0 0 1 14 LEU QD 1 no 100.0 100.0 11.050 11.052 0.002 31 2 no 0.070 0 0 1 16 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 16 LEU QD 4 no 100.0 99.9 1.274 1.275 0.001 8 0 no 0.052 0 0 1 18 VAL QG 6 no 35.0 100.0 0.083 0.083 0.000 4 0 no 0.000 0 0 1 48 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 49 ARG QD 18 no 80.0 99.9 0.407 0.407 0.000 1 0 no 0.084 0 0 1 50 VAL QG 3 no 100.0 99.3 1.370 1.380 0.009 8 0 no 0.121 0 0 1 54 PHE QB 8 no 85.0 50.9 0.000 0.000 0.000 3 1 no 0.034 0 0 1 54 PHE QD 10 no 65.0 99.9 2.359 2.363 0.004 2 1 no 0.119 0 0 1 57 LEU QB 17 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 58 LYS QB 16 no 80.0 100.0 1.902 1.902 0.000 1 0 no 0.024 0 0 1 68 TYR QD 15 no 100.0 100.0 10.520 10.520 0.000 1 0 no 0.000 0 0 1 68 TYR QE 5 no 100.0 100.0 21.737 21.737 0.000 5 1 no 0.046 0 0 1 71 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 72 PRO QB 13 no 90.0 100.0 1.125 1.125 0.001 1 0 no 0.047 0 0 1 72 PRO QG 12 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 79 LEU QB 11 no 95.0 100.0 0.040 0.040 0.000 1 0 no 0.000 0 0 1 82 ASN QB 7 no 100.0 99.8 0.650 0.651 0.001 3 0 no 0.063 0 0 1 87 LEU QD 2 no 100.0 98.8 0.811 0.820 0.010 16 3 no 0.118 0 0 2 10 U Q5' 21 no 60.0 98.1 0.080 0.081 0.002 1 1 no 0.115 0 0 stop_ save_
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