NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
599566 | 2mz4 | 25472 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mz4 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 33 _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 0.169 _Stereo_assign_list.Total_e_high_states 38.235 _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 4 LYS QB 12 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.190 0 0 1 6 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 1 7 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 10 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ARG QG 25 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.129 0 0 1 13 ILE QG 15 no 100.0 100.0 0.435 0.435 0.000 5 0 no 0.000 0 0 1 15 CYS QB 6 no 95.0 98.8 2.967 3.004 0.037 12 1 no 0.230 0 0 1 16 GLY QA 16 no 100.0 99.1 0.331 0.334 0.003 5 1 no 0.211 0 0 1 17 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 ARG QB 5 no 100.0 99.4 4.261 4.287 0.026 14 0 no 0.343 0 0 1 19 ARG QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0 1 21 LYS QB 23 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0 1 21 LYS QG 22 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.240 0 0 1 22 VAL QG 2 no 100.0 100.0 4.539 4.539 0.000 18 0 no 0.000 0 0 1 23 LYS QB 10 no 100.0 100.0 3.040 3.041 0.000 7 0 no 0.057 0 0 1 23 LYS QG 8 no 100.0 100.0 1.096 1.096 0.000 8 0 no 0.000 0 0 1 26 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 TYR QB 3 no 100.0 100.0 2.882 2.883 0.000 15 0 no 0.068 0 0 1 30 GLU QB 21 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.116 0 0 1 30 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 CYS QB 20 no 100.0 0.0 0.000 0.077 0.077 4 0 no 0.410 0 0 1 32 CYS QB 4 no 100.0 100.0 4.971 4.973 0.002 14 0 no 0.083 0 0 1 34 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0 1 35 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 PHE QB 14 no 100.0 100.0 2.760 2.760 0.000 5 0 no 0.026 0 0 1 40 LYS QB 17 no 100.0 100.0 0.933 0.933 0.000 4 0 no 0.044 0 0 1 42 GLN QB 13 no 100.0 100.0 1.631 1.631 0.000 5 0 no 0.024 0 0 1 43 ASP QB 7 no 100.0 99.9 0.294 0.295 0.000 8 0 no 0.054 0 0 1 45 LEU QB 9 no 100.0 99.7 1.933 1.940 0.006 8 2 no 0.212 0 0 1 45 LEU QD 1 no 100.0 100.0 5.992 5.992 0.000 21 2 no 0.000 0 0 1 46 HIS QB 26 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.160 0 0 stop_ save_
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