NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
635418 | 6mg9 | 30514 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mg9 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 0.064 _Stereo_assign_list.Total_e_high_states 11.315 _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 5 VAL QG 15 no 95.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0 1 8 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 LEU QD 10 no 95.0 99.6 1.955 1.964 0.009 8 0 no 0.140 0 0 1 14 VAL QG 6 no 60.0 100.0 0.668 0.668 0.000 11 3 no 0.040 0 0 1 16 LEU QD 3 no 45.0 97.5 0.388 0.398 0.010 12 1 no 0.196 0 0 1 28 LEU QD 5 no 85.0 99.5 0.746 0.750 0.004 12 4 no 0.118 0 0 1 40 LEU QD 12 no 10.0 99.6 0.117 0.117 0.000 7 1 no 0.097 0 0 1 43 VAL QG 14 no 35.0 100.0 0.236 0.236 0.000 6 0 no 0.000 0 0 1 45 LEU QD 2 no 50.0 94.2 0.148 0.157 0.009 16 4 no 0.124 0 0 1 55 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 LEU QD 8 no 75.0 99.8 0.320 0.321 0.000 9 0 no 0.058 0 0 1 62 LEU QD 16 no 10.0 73.6 0.001 0.001 0.000 5 0 no 0.071 0 0 1 63 LEU QD 1 no 100.0 99.6 4.069 4.084 0.015 16 4 no 0.170 0 0 1 65 LEU QD 7 no 55.0 100.0 0.426 0.426 0.000 11 4 no 0.001 0 0 1 68 VAL QG 4 no 15.0 74.3 0.036 0.048 0.012 12 4 no 0.234 0 0 1 70 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 76 VAL QG 11 no 100.0 98.5 0.000 0.000 0.000 8 1 no 0.037 0 0 1 80 VAL QG 20 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.090 0 0 1 89 LEU QD 13 no 85.0 100.0 1.083 1.084 0.001 7 2 no 0.081 0 0 1 91 VAL QG 9 no 80.0 99.9 1.057 1.058 0.001 8 0 no 0.084 0 0 1 94 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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