NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
429599 | 2jmd | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jmd save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 76 _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 50 _Stereo_assign_list.Total_e_low_states 0.044 _Stereo_assign_list.Total_e_high_states 5.521 _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 PRO QB 63 no 56.0 99.1 0.107 0.108 0.001 3 2 no 0.191 0 0 1 3 LEU QB 54 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.191 0 0 1 3 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 7 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 8 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 9 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 10 PRO QD 15 no 52.0 100.0 0.190 0.190 0.000 17 2 no 0.000 0 0 1 10 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ILE QG 16 no 26.0 99.7 0.056 0.056 0.000 17 3 no 0.056 0 0 1 13 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 13 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 14 MET QB 32 no 6.0 93.0 0.006 0.006 0.000 10 0 no 0.149 0 0 1 14 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 16 LEU QB 17 no 98.0 100.0 0.317 0.317 0.000 17 4 no 0.000 0 0 1 16 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0 1 17 ARG QB 3 no 32.0 100.0 0.063 0.063 0.000 24 10 no 0.023 0 0 1 17 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 17 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 18 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 18 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0 1 20 VAL QG 24 no 12.0 54.1 0.003 0.006 0.003 16 8 no 0.287 0 0 1 21 GLN QB 38 no 12.0 2.0 0.000 0.003 0.003 8 5 no 0.189 0 0 1 21 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 21 GLN QG 25 no 70.0 96.9 0.143 0.148 0.005 15 6 no 0.265 0 0 1 23 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 23 PRO QD 14 no 78.0 97.2 0.261 0.269 0.008 17 2 no 0.225 0 0 1 23 PRO QG 30 no 86.0 99.5 0.621 0.624 0.003 11 2 no 0.111 0 0 1 24 CYS QB 42 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.298 0 0 1 26 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 27 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 ARG QG 23 no 10.0 91.0 0.036 0.040 0.004 16 7 no 0.189 0 0 1 28 PHE QB 1 no 4.0 100.0 0.000 0.000 0.000 26 3 no 0.000 0 0 1 29 CYS QB 6 no 4.0 100.0 0.001 0.001 0.000 22 7 no 0.000 0 0 1 30 LYS QB 4 no 2.0 91.6 0.000 0.000 0.000 23 8 no 0.023 0 0 1 30 LYS QG 19 no 30.0 94.8 0.046 0.048 0.002 16 0 no 0.262 0 0 1 32 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 33 ILE QG 8 no 96.0 100.0 0.391 0.391 0.000 20 5 no 0.094 0 0 1 34 ILE QG 7 no 100.0 100.0 0.664 0.664 0.000 20 1 no 0.000 0 0 1 35 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 35 LYS QD 28 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.130 0 0 1 36 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.025 0 0 1 37 ILE QG 21 no 96.0 100.0 0.169 0.169 0.000 16 4 no 0.000 0 0 1 38 ARG QB 29 no 100.0 100.0 0.054 0.054 0.000 11 1 no 0.000 0 0 1 38 ARG QG 11 no 78.0 99.2 0.192 0.194 0.001 18 4 no 0.134 0 0 1 39 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LYS QB 10 no 44.0 100.0 0.009 0.009 0.000 18 2 no 0.000 0 0 1 43 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.095 0 0 1 43 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 CYS QB 39 no 28.0 96.4 0.055 0.057 0.002 8 6 no 0.205 0 0 1 45 PRO QB 45 no 92.0 100.0 0.487 0.487 0.000 6 1 no 0.059 0 0 1 45 PRO QD 9 no 8.0 88.3 0.001 0.002 0.000 19 2 no 0.094 0 0 1 45 PRO QG 20 no 66.0 99.6 0.184 0.184 0.001 16 1 no 0.085 0 0 1 46 VAL QG 37 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.120 0 0 1 47 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 48 ASN QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 51 LEU QB 5 no 88.0 99.4 0.214 0.216 0.001 22 6 no 0.162 0 0 1 51 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.205 0 0 1 52 LEU QB 22 no 4.0 96.7 0.001 0.001 0.000 16 6 no 0.025 0 0 1 52 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 54 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 54 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 55 GLN QB 26 no 100.0 100.0 0.443 0.443 0.000 14 2 no 0.000 0 0 1 55 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.074 0 0 1 55 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.064 0 0 1 56 LEU QB 18 no 100.0 99.6 0.763 0.766 0.003 17 6 no 0.287 0 0 1 56 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0 1 57 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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