NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
556127 | 2m34 | 18944 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m34 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 19 _Stereo_assign_list.Swap_count 7 _Stereo_assign_list.Swap_percentage 36.8 _Stereo_assign_list.Deassign_count 7 _Stereo_assign_list.Deassign_percentage 36.8 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 17.945 _Stereo_assign_list.Total_e_high_states 148.921 _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 14 PHE QD 9 no 85.0 79.2 13.297 16.796 3.500 11 4 yes 2.535 16 18 1 18 GLN QE 8 no 85.0 95.1 0.486 0.511 0.025 13 10 no 0.282 0 0 1 19 LEU QD 6 yes 100.0 99.9 11.931 11.945 0.014 21 7 no 0.102 0 0 1 20 LEU QD 10 no 80.0 59.4 0.964 1.622 0.658 10 3 yes 1.946 4 5 1 22 LEU QD 3 yes 100.0 86.4 18.979 21.959 2.980 30 13 yes 2.430 5 7 1 32 LEU QD 2 no 60.0 27.2 1.147 4.211 3.064 32 13 yes 2.534 15 80 1 34 LEU QD 16 no 95.0 91.5 0.236 0.258 0.022 4 1 no 0.663 0 1 1 39 GLN QE 17 no 60.0 91.9 0.034 0.037 0.003 2 0 no 0.108 0 0 1 44 LEU QD 5 yes 80.0 72.4 5.725 7.909 2.184 26 7 yes 2.015 13 31 1 46 LEU QD 4 yes 100.0 80.6 10.811 13.410 2.599 29 17 yes 3.506 9 10 1 49 VAL QG 7 no 100.0 96.3 11.854 12.306 0.452 15 6 no 0.391 0 0 1 50 GLN QE 15 yes 75.0 94.3 0.491 0.520 0.029 6 5 no 0.391 0 0 1 51 VAL QG 1 no 100.0 94.7 39.604 41.815 2.211 32 12 yes 1.224 2 10 1 55 PHE QE 11 yes 100.0 98.5 13.288 13.485 0.197 10 4 no 0.076 0 0 1 56 GLN QE 13 no 70.0 99.6 1.090 1.095 0.004 7 5 no 0.086 0 0 1 57 ASN QD 12 yes 100.0 99.7 1.038 1.041 0.003 8 1 no 0.093 0 0 1 68 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 69 ASN QD 18 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0 1 70 VAL QG 14 no 95.0 93.8 0.000 0.000 0.000 6 0 no 0.072 0 0 stop_ save_
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