Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420036 | 2ee9 RC | 10159 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ee9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.353
_Stereo_assign_list.Total_e_high_states 267.981
_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 8 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
1 14 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 16 14 no 0.000 0 0
1 17 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 18 PRO QD 56 no 100.0 100.0 0.907 0.907 0.000 8 2 no 0.009 0 0
1 19 PHE QB 52 no 100.0 100.0 0.439 0.439 0.000 8 1 no 0.000 0 0
1 21 LEU QB 15 no 100.0 100.0 1.204 1.204 0.000 18 4 no 0.004 0 0
1 21 LEU QD 17 no 100.0 100.0 5.051 5.051 0.000 18 5 no 0.002 0 0
1 22 VAL QG 36 no 100.0 100.0 20.865 20.865 0.000 13 2 no 0.004 0 0
1 23 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 24 PRO QD 28 no 100.0 100.0 2.413 2.413 0.000 14 1 no 0.017 0 0
1 24 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 VAL QG 8 no 100.0 100.0 18.142 18.142 0.000 22 2 no 0.001 0 0
1 28 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 30 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 34 GLY QA 4 no 100.0 100.0 3.481 3.481 0.000 27 9 no 0.004 0 0
1 35 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 36 VAL QG 1 no 100.0 100.0 47.689 47.689 0.000 37 15 no 0.012 0 0
1 37 HIS QB 51 no 100.0 100.0 0.457 0.457 0.000 8 0 no 0.005 0 0
1 38 MET QB 41 no 100.0 100.0 2.434 2.434 0.000 11 2 no 0.010 0 0
1 38 MET QG 13 no 100.0 99.9 0.344 0.344 0.000 20 7 no 0.084 0 0
1 39 PRO QB 58 no 100.0 100.0 0.321 0.321 0.000 8 4 no 0.000 0 0
1 39 PRO QD 31 no 100.0 100.0 1.601 1.602 0.000 14 5 no 0.084 0 0
1 39 PRO QG 43 no 100.0 100.0 0.769 0.769 0.000 11 4 no 0.003 0 0
1 40 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 42 LYS QB 48 no 100.0 100.0 1.677 1.677 0.000 9 2 no 0.017 0 0
1 42 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QB 33 no 100.0 100.0 1.229 1.229 0.000 14 7 no 0.014 0 0
1 46 PRO QD 12 no 100.0 100.0 1.989 1.989 0.000 20 4 no 0.003 0 0
1 46 PRO QG 14 no 100.0 100.0 1.021 1.021 0.000 19 8 no 0.018 0 0
1 47 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.055 0 0
1 47 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0
1 48 ILE QG 47 no 100.0 100.0 0.972 0.972 0.000 9 0 no 0.042 0 0
1 49 VAL QG 19 no 100.0 100.0 29.888 29.888 0.000 17 4 no 0.013 0 0
1 50 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 51 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 ASN QD 7 no 100.0 100.0 2.854 2.854 0.000 22 2 no 0.005 0 0
1 52 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 54 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 35 no 100.0 100.0 3.119 3.119 0.000 13 0 no 0.002 0 0
1 58 VAL QG 10 no 100.0 100.0 30.096 30.096 0.000 22 10 no 0.008 0 0
1 59 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 60 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 60 TYR QE 72 yes 100.0 100.0 9.864 9.864 0.000 5 1 no 0.006 0 0
1 62 PRO QB 26 no 100.0 53.6 6.191 11.541 5.350 15 8 no 0.006 0 0
1 62 PRO QD 25 no 100.0 100.0 0.868 0.868 0.000 15 5 no 0.019 0 0
1 62 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.002 0 0
1 64 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 VAL QG 34 no 100.0 100.0 8.641 8.641 0.000 13 0 no 0.001 0 0
1 66 GLY QA 9 no 100.0 100.0 0.827 0.827 0.000 22 10 no 0.003 0 0
1 67 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.002 0 0
1 67 LEU QD 3 no 100.0 100.0 16.327 16.327 0.000 30 12 no 0.000 0 0
1 68 HIS QB 22 no 100.0 100.0 1.362 1.362 0.000 15 2 no 0.000 0 0
1 69 GLU QG 24 no 100.0 100.0 0.553 0.553 0.000 15 4 no 0.019 0 0
1 70 MET QB 30 no 100.0 100.0 0.713 0.713 0.000 14 3 no 0.000 0 0
1 70 MET QG 5 no 100.0 100.0 1.101 1.101 0.000 24 7 no 0.001 0 0
1 71 HIS QB 29 no 100.0 100.0 4.362 4.362 0.000 14 2 no 0.004 0 0
1 72 ILE QG 11 no 100.0 100.0 0.467 0.467 0.000 21 7 no 0.001 0 0
1 73 LYS QB 16 no 100.0 100.0 6.101 6.101 0.000 18 5 no 0.003 0 0
1 73 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 73 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.003 0 0
1 73 LYS QG 18 no 100.0 100.0 1.832 1.832 0.000 17 4 no 0.001 0 0
1 74 TYR QB 21 no 100.0 100.0 0.686 0.686 0.000 15 0 no 0.000 0 0
1 75 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLY QA 73 no 100.0 100.0 0.846 0.846 0.000 5 3 no 0.000 0 0
1 77 SER QB 62 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 78 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QD 40 no 100.0 100.0 0.556 0.556 0.000 11 0 no 0.000 0 0
1 80 PRO QG 75 no 100.0 100.0 0.584 0.584 0.000 4 0 no 0.000 0 0
1 81 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 81 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.031 0 0
1 83 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 83 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PRO QG 95 no 100.0 100.0 1.911 1.911 0.000 1 0 no 0.007 0 0
1 84 LEU QB 42 no 100.0 100.0 0.938 0.938 0.000 11 4 no 0.004 0 0
1 84 LEU QD 6 no 100.0 100.0 5.353 5.353 0.000 23 6 no 0.003 0 0
1 85 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 85 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 85 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 87 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 88 VAL QG 2 no 100.0 100.0 12.959 12.959 0.000 30 9 no 0.002 0 0
1 89 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 PRO QD 23 no 100.0 100.0 0.625 0.625 0.000 15 4 no 0.000 0 0
stop_
save_