NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
614512 | 1cqu | 4551 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cqu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 35 _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 18 _Stereo_assign_list.Total_e_low_states 0.493 _Stereo_assign_list.Total_e_high_states 22.333 _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 1 MET QB 32 no 100.0 99.1 2.093 2.112 0.019 1 0 no 0.206 0 0 1 1 MET QG 31 no 11.1 91.5 0.006 0.007 0.001 1 0 no 0.059 0 0 1 3 VAL QG 2 no 100.0 97.1 1.017 1.047 0.030 10 0 no 0.189 0 0 1 5 PHE QB 6 no 100.0 100.0 0.018 0.018 0.000 7 0 no 0.324 0 0 1 5 PHE QD 35 no 77.8 79.4 0.080 0.101 0.021 1 1 no 0.733 0 2 1 6 LEU QD 22 no 100.0 100.0 1.478 1.478 0.000 2 0 no 0.000 0 0 1 8 ASP QB 30 no 83.3 99.8 0.587 0.588 0.001 1 0 no 0.104 0 0 1 9 VAL QG 13 no 100.0 97.6 4.146 4.247 0.101 4 1 no 0.733 0 2 1 11 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 GLY QA 5 no 88.9 97.6 1.368 1.401 0.033 7 0 no 0.356 0 0 1 15 LYS QD 29 no 100.0 98.4 1.715 1.743 0.028 1 0 no 0.326 0 0 1 16 GLY QA 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 17 GLU QB 16 no 100.0 99.0 0.932 0.941 0.009 3 0 no 0.173 0 0 1 17 GLU QG 20 no 83.3 100.0 0.112 0.112 0.000 2 0 no 0.000 0 0 1 20 ASN QB 12 no 100.0 97.4 3.701 3.802 0.100 4 1 no 0.374 0 0 1 20 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 21 VAL QG 1 no 100.0 98.2 0.952 0.969 0.017 11 1 no 0.148 0 0 1 23 ASP QB 15 no 88.9 70.6 0.051 0.072 0.021 3 0 no 0.315 0 0 1 24 GLY QA 28 no 100.0 100.0 0.077 0.077 0.000 1 0 no 0.000 0 0 1 25 TYR QB 11 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.101 0 0 1 27 ASN QB 23 no 100.0 91.5 0.720 0.787 0.067 2 1 no 0.290 0 0 1 27 ASN QD 33 no 100.0 100.0 0.067 0.067 0.000 1 1 no 0.290 0 0 1 28 ASN QB 17 no 88.9 99.3 0.249 0.251 0.002 3 2 no 0.117 0 0 1 28 ASN QD 24 no 72.2 100.0 0.097 0.097 0.000 2 2 no 0.017 0 0 1 29 PHE QB 10 no 94.4 100.0 0.065 0.065 0.000 4 0 no 0.000 0 0 1 30 LEU QD 3 no 100.0 97.7 0.433 0.443 0.010 9 1 no 0.205 0 0 1 31 PHE QB 7 no 100.0 97.0 0.044 0.045 0.001 6 0 no 0.232 0 0 1 32 LYS QB 27 no 11.1 99.5 0.067 0.068 0.000 1 0 no 0.055 0 0 1 34 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 ILE QG 14 no 16.7 91.3 0.168 0.184 0.016 3 0 no 0.361 0 0 1 38 GLU QG 26 no 44.4 99.2 0.273 0.275 0.002 1 0 no 0.101 0 0 1 43 ASN QB 9 no 100.0 100.0 0.453 0.453 0.000 5 2 no 0.028 0 0 1 43 ASN QD 8 no 100.0 99.9 0.871 0.872 0.001 6 2 no 0.074 0 0 1 44 LEU QD 18 no 5.6 91.8 0.000 0.000 0.000 2 0 no 0.011 0 0 1 48 GLU QB 25 no 94.4 17.4 0.000 0.001 0.001 1 0 no 0.098 0 0 stop_ save_
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