NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469413 | 1afp | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1afp save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 63 _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 40 _Stereo_assign_list.Total_e_low_states 0.171 _Stereo_assign_list.Total_e_high_states 0.171 _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 3 TYR QB 1 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.069 0 0 1 4 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0 1 4 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0 1 6 LYS QB 10 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.091 0 0 1 6 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0 1 7 CYS QB 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.093 0 0 1 8 TYR QB 25 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.117 0 0 1 9 LYS QB 48 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.185 0 0 1 9 LYS QG 47 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.320 0 0 1 10 LYS QB 46 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.114 0 0 1 10 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ASP QB 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 12 ASN QB 45 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.223 0 0 1 12 ASN QD 13 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.142 0 0 1 13 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 14 CYS QB 37 no 0.0 0.0 0.000 0.002 0.002 6 4 no 0.105 0 0 1 15 LYS QB 20 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.116 0 0 1 15 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.030 0 0 1 15 LYS QG 4 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.231 0 0 1 16 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.070 0 0 1 17 LYS QB 36 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.068 0 0 1 17 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0 1 19 GLN QB 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.084 0 0 1 20 SER QB 35 no 100.0 0.0 0.000 0.025 0.025 6 4 no 0.185 0 0 1 21 GLY QA 27 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.068 0 0 1 22 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0 1 25 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0 1 26 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0 1 27 LYS QB 23 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.143 0 0 1 27 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 27 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 CYS QB 8 no 0.0 0.0 0.000 0.002 0.002 12 4 no 0.080 0 0 1 29 TYR QB 22 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.090 0 0 1 30 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 31 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0 1 32 LYS QB 21 no 0.0 0.0 0.000 0.020 0.020 8 4 no 0.298 0 0 1 32 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.029 0 0 1 32 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.080 0 0 1 33 CYS QB 5 no 100.0 0.0 0.000 0.017 0.017 14 8 no 0.206 0 0 1 34 PRO QD 7 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.160 0 0 1 34 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 ARG QB 32 no 0.0 0.0 0.000 0.002 0.002 6 4 no 0.075 0 0 1 35 ARG QD 51 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.071 0 0 1 35 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0 1 36 ASP QB 43 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.277 0 0 1 37 GLY QA 26 no 100.0 0.0 0.000 0.003 0.003 8 8 no 0.091 0 0 1 39 LYS QB 42 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.156 0 0 1 39 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 CYS QB 11 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.105 0 0 1 41 GLU QB 3 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.086 0 0 1 41 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0 1 42 PHE QB 2 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.069 0 0 1 43 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.064 0 0 1 44 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 46 LYS QB 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.113 0 0 1 46 LYS QG 29 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.174 0 0 1 47 GLY QA 40 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.094 0 0 1 48 LYS QB 28 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.159 0 0 1 48 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0 1 49 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.081 0 0 1 51 CYS QB 56 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.166 0 0 stop_ save_
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