NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
599247 | 2n2x | 25615 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2x save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 43 _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 30 _Stereo_assign_list.Total_e_low_states 0.161 _Stereo_assign_list.Total_e_high_states 84.228 _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 VAL QG 21 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.108 0 0 1 5 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 7 CYS QB 26 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.108 0 0 1 9 SER QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0 1 10 ILE QG 22 no 100.0 100.0 2.168 2.168 0.000 7 0 no 0.033 0 0 1 12 SER QB 25 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0 1 13 LEU QD 4 no 100.0 99.6 4.254 4.271 0.017 19 1 no 0.221 0 0 1 14 TYR QB 18 no 100.0 100.0 0.665 0.666 0.000 9 0 no 0.018 0 0 1 15 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LEU QB 8 no 100.0 99.5 3.255 3.272 0.017 16 5 no 0.245 0 0 1 16 LEU QD 7 no 100.0 0.0 0.000 0.051 0.051 16 2 no 0.480 0 0 1 17 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 GLU QG 14 no 100.0 100.0 1.931 1.931 0.000 11 5 no 0.068 0 0 1 18 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 18 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 TYR QB 12 no 100.0 99.9 4.496 4.499 0.002 12 3 no 0.077 0 0 1 20 CYS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0 2 3 ASN QD 19 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.080 0 0 2 4 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 4 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 4 GLN QG 11 no 100.0 100.0 0.651 0.651 0.000 12 0 no 0.017 0 0 2 5 HIS QB 27 no 100.0 100.0 1.366 1.366 0.000 5 0 no 0.000 0 0 2 6 LEU QD 5 no 0.0 0.0 0.000 0.002 0.002 18 0 no 0.084 0 0 2 7 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 10 HIS QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0 2 11 LEU QB 9 no 100.0 100.0 3.495 3.495 0.000 15 8 no 0.000 0 0 2 11 LEU QD 3 no 100.0 100.0 11.157 11.159 0.002 30 9 no 0.130 0 0 2 12 VAL QG 16 no 100.0 0.0 0.000 0.007 0.007 10 2 no 0.274 0 0 2 13 GLU QB 17 no 100.0 100.0 0.864 0.864 0.000 9 0 no 0.000 0 0 2 15 LEU QB 10 no 100.0 100.0 4.981 4.981 0.000 14 5 no 0.000 0 0 2 15 LEU QD 2 no 100.0 99.9 13.899 13.914 0.015 35 11 no 0.245 0 0 2 17 LEU QB 13 no 100.0 100.0 6.044 6.045 0.000 11 0 no 0.068 0 0 2 18 VAL QG 1 no 100.0 99.8 23.355 23.391 0.035 37 11 no 0.198 0 0 2 19 CYS QB 6 no 100.0 99.7 1.399 1.402 0.004 18 6 no 0.132 0 0 2 21 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 21 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 22 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.032 0 0 2 22 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0 2 25 PHE QB 36 no 46.7 100.0 0.085 0.085 0.000 3 0 no 0.000 0 0 2 26 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 stop_ save_
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