NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
446425 | 2kmo | 16436 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kmo save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 42 _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 0.033 _Stereo_assign_list.Total_e_high_states 0.860 _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 2 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 2 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 VAL QG 22 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 4 CYS QB 11 no 100.0 99.9 0.252 0.253 0.000 6 0 no 0.065 0 0 1 6 CYS QB 10 no 100.0 92.8 0.040 0.043 0.003 6 0 no 0.074 0 0 1 7 PRO QD 39 no 95.0 67.4 0.008 0.012 0.004 2 0 no 0.125 0 0 1 7 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0 1 10 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LYS QB 14 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.122 0 0 1 12 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 VAL QG 2 no 20.0 56.1 0.000 0.000 0.000 18 0 no 0.029 0 0 1 14 CYS QB 21 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.048 0 0 1 15 GLY QA 24 no 95.0 100.0 0.001 0.001 0.000 4 2 no 0.000 0 0 1 17 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 18 GLY QA 42 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.068 0 0 1 19 ARG QB 4 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0 1 19 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 TYR QB 9 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.098 0 0 1 23 ASN QB 12 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.080 0 0 1 25 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 ARG QB 20 no 15.0 24.6 0.002 0.007 0.006 4 0 no 0.181 0 0 1 28 ARG QG 19 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 29 CYS QB 8 no 100.0 100.0 0.489 0.489 0.000 6 0 no 0.028 0 0 1 30 ASN QB 7 no 100.0 100.0 0.008 0.008 0.000 6 0 no 0.172 0 0 1 30 ASN QD 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0 1 32 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0 1 33 SER QB 18 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.179 0 0 1 34 ILE QG 29 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0 1 35 LYS QB 17 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.150 0 0 1 35 LYS QD 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.075 0 0 1 36 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 37 GLU QB 15 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0 1 37 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 39 SER QB 5 no 65.0 81.6 0.023 0.029 0.005 6 0 no 0.094 0 0 1 40 CYS QB 27 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.076 0 0 1 41 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0 1 41 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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