NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
487127 | 2l1r | 17103 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1r save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 28 _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 0.031 _Stereo_assign_list.Total_e_high_states 7.488 _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 6 LYS QE 28 no 85.0 99.9 0.925 0.925 0.001 1 0 no 0.077 0 0 1 6 LYS QG 13 no 70.0 99.7 0.426 0.427 0.001 4 0 no 0.072 0 0 1 10 GLU QG 12 no 45.0 99.6 0.105 0.105 0.000 4 0 no 0.072 0 0 1 14 GLU QG 27 no 75.0 97.8 0.087 0.089 0.002 1 0 no 0.185 0 0 1 15 GLU QG 16 no 85.0 100.0 0.486 0.486 0.000 3 0 no 0.000 0 0 1 16 GLN QG 3 no 100.0 98.4 0.452 0.459 0.007 9 0 no 0.270 0 0 1 17 LYS QE 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 19 GLU QG 19 no 40.0 98.6 0.084 0.085 0.001 2 0 no 0.094 0 0 1 20 PHE QB 18 no 100.0 100.0 2.313 2.313 0.000 2 0 no 0.045 0 0 1 21 LYS QG 11 no 100.0 99.8 1.014 1.016 0.002 4 0 no 0.120 0 0 1 28 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 30 GLY QA 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 GLU QG 24 no 15.0 100.0 0.052 0.052 0.000 1 0 no 0.000 0 0 1 34 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 42 GLY QA 2 no 80.0 98.8 0.760 0.769 0.009 9 0 no 0.171 0 0 1 43 LYS QE 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 43 LYS QG 17 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0 1 45 MET QG 6 no 25.0 97.1 0.095 0.098 0.003 6 0 no 0.209 0 0 1 46 ARG QD 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 49 GLY QA 1 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 50 GLN QG 8 no 80.0 99.7 0.418 0.419 0.001 5 0 no 0.101 0 0 1 52 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 54 PRO QG 15 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 55 GLU QG 21 no 20.0 93.0 0.029 0.031 0.002 1 0 no 0.095 0 0 1 58 GLN QG 14 no 65.0 98.9 0.097 0.098 0.001 3 0 no 0.074 0 0 1 70 GLY QA 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 76 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 78 LEU QD 7 no 85.0 100.0 0.116 0.116 0.000 5 0 no 0.029 0 0 stop_ save_
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