NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
442506 | 2kcx | 16099 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 103 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 3.9 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 16.400 _Stereo_assign_list.Total_e_high_states 37.203 _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 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0 1 4 CYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 VAL QG 1 no 100.0 99.9 4.973 4.979 0.006 24 8 no 0.173 0 0 1 8 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 CYS QB 9 no 100.0 100.0 3.102 3.103 0.000 12 4 no 0.036 0 0 1 10 GLY QA 62 no 100.0 100.0 0.370 0.370 0.000 4 2 no 0.000 0 0 1 11 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 12 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 LYS QB 6 no 95.0 100.0 0.334 0.334 0.000 15 9 no 0.036 0 0 1 13 LYS QD 33 no 100.0 100.0 0.957 0.957 0.000 6 4 no 0.054 0 0 1 13 LYS QE 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 13 LYS QG 7 no 100.0 99.7 0.995 0.998 0.003 13 2 no 0.136 0 0 1 15 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.044 0 0 1 16 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 MET QB 35 no 100.0 100.0 0.017 0.017 0.000 5 0 no 0.000 0 0 1 17 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 22 PRO QB 22 no 95.0 100.0 0.618 0.618 0.000 8 4 no 0.043 0 0 1 22 PRO QD 14 no 90.0 100.0 0.147 0.147 0.000 9 2 no 0.000 0 0 1 22 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 23 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 CYS QB 15 no 75.0 99.9 0.866 0.866 0.000 9 5 no 0.054 0 0 1 25 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 CYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 1 28 PRO QG 34 no 65.0 100.0 0.627 0.627 0.000 5 0 no 0.019 0 0 1 29 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 31 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 33 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 24 20 no 0.082 0 0 1 34 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.050 0 0 1 34 PRO QD 12 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 36 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.050 0 0 1 37 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 38 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 38 GLN QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0 1 39 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.051 0 0 1 40 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 47 TYR QD 3 no 60.0 25.3 2.522 9.962 7.440 18 3 yes 3.039 37 76 1 48 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0 1 50 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 50 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.044 0 0 1 51 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 GLU QB 4 no 95.0 81.8 3.055 3.736 0.681 17 3 no 0.017 0 0 1 52 GLU QG 18 no 0.0 0.0 0.000 1.394 1.394 8 2 no 0.001 0 0 1 53 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 53 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 54 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 59 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0 1 62 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0 1 65 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 67 MET QB 8 no 100.0 28.7 1.167 4.070 2.903 13 3 yes 2.481 16 24 1 67 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 TYR QD 13 no 45.0 6.4 0.161 2.530 2.369 9 2 yes 1.429 7 19 1 68 TYR QE 24 no 55.0 35.8 0.891 2.492 1.601 7 1 yes 2.025 6 26 1 69 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 70 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 71 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 72 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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