NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
385293 | 1kz0 | 5289 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kz0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 38 _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 26 _Stereo_assign_list.Total_e_low_states 0.890 _Stereo_assign_list.Total_e_high_states 51.823 _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 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 1 ARG QD 24 no 100.0 99.2 0.605 0.610 0.005 3 1 no 0.128 0 0 1 1 ARG QG 27 no 100.0 98.0 0.268 0.273 0.006 3 2 no 0.128 0 0 1 2 GLN QB 8 no 100.0 91.1 0.290 0.319 0.029 12 4 no 0.190 0 0 1 2 GLN QE 17 no 92.3 31.6 0.014 0.043 0.029 6 5 no 0.180 0 0 1 2 GLN QG 21 no 100.0 92.7 0.367 0.396 0.029 4 4 no 0.180 0 0 1 3 ILE QG 15 no 100.0 99.8 2.183 2.187 0.004 8 0 no 0.066 0 0 1 4 LYS QB 14 no 100.0 99.1 0.309 0.312 0.003 8 0 no 0.072 0 0 1 4 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 4 LYS QE 29 no 100.0 80.9 0.050 0.062 0.012 3 3 no 0.136 0 0 1 4 LYS QG 13 no 100.0 98.4 2.355 2.393 0.038 9 3 no 0.172 0 0 1 5 ILE QG 18 no 100.0 98.9 2.707 2.738 0.031 5 0 no 0.173 0 0 1 6 TRP QB 3 no 100.0 91.9 0.646 0.703 0.057 13 0 no 0.207 0 0 1 7 PHE QD 22 no 100.0 99.5 16.199 16.278 0.078 3 0 no 0.286 0 0 1 7 PHE QE 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 8 GLN QB 2 no 100.0 100.0 0.881 0.881 0.000 16 2 no 0.017 0 0 1 8 GLN QE 16 no 100.0 99.9 5.520 5.528 0.008 7 6 no 0.116 0 0 1 8 GLN QG 26 no 100.0 100.0 0.280 0.280 0.000 3 2 no 0.003 0 0 1 9 ASN QB 1 no 100.0 83.1 0.228 0.275 0.046 17 6 no 0.144 0 0 1 9 ASN QD 11 no 100.0 94.6 0.365 0.386 0.021 11 4 no 0.129 0 0 1 10 ARG QB 10 no 100.0 97.2 2.323 2.390 0.067 11 0 no 0.270 0 0 1 10 ARG QD 32 no 100.0 97.8 0.268 0.274 0.006 2 1 no 0.090 0 0 1 10 ARG QG 31 no 76.9 93.1 0.081 0.087 0.006 2 1 no 0.090 0 0 1 11 ARG QB 7 no 100.0 36.6 0.002 0.005 0.003 12 2 no 0.074 0 0 1 11 ARG QD 34 no 100.0 99.0 0.281 0.284 0.003 2 2 no 0.083 0 0 1 11 ARG QG 6 no 100.0 99.7 5.988 6.005 0.016 12 2 no 0.090 0 0 1 12 MET QG 5 no 100.0 98.6 2.892 2.934 0.042 12 2 no 0.263 0 0 1 13 LYS QB 23 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.029 0 0 1 13 LYS QD 28 no 100.0 89.0 0.423 0.475 0.052 3 3 no 0.399 0 0 1 13 LYS QE 19 no 100.0 92.0 0.492 0.535 0.043 5 3 no 0.283 0 0 1 13 LYS QG 9 no 100.0 97.1 2.951 3.040 0.090 12 5 no 0.399 0 0 1 14 TRP QB 4 no 100.0 0.0 0.000 0.150 0.150 12 0 no 0.304 0 0 1 15 LYS QB 12 no 100.0 99.4 1.099 1.105 0.006 10 0 no 0.091 0 0 1 15 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 15 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 15 LYS QG 36 no 100.0 100.0 0.408 0.408 0.000 1 1 no 0.000 0 0 1 16 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LYS QG 20 no 69.2 98.1 0.458 0.467 0.009 4 0 no 0.231 0 0 stop_ save_
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