Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443186 | 2ke9 RC | 16139 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ke9
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 15
_Stereo_assign_list.Total_e_low_states 0.118
_Stereo_assign_list.Total_e_high_states 15.644
_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 18 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 LEU QB 7 no 46.7 99.1 0.326 0.329 0.003 7 4 no 0.108 0 0
1 19 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 21 VAL QG 4 no 100.0 100.0 2.777 2.777 0.000 9 1 no 0.053 0 0
1 24 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 24 LEU QD 8 no 73.3 99.9 0.859 0.860 0.001 6 1 no 0.093 0 0
1 27 PHE QB 9 no 100.0 79.1 0.098 0.124 0.026 5 1 no 0.313 0 0
1 30 LEU QB 35 no 93.3 92.4 0.010 0.010 0.001 1 0 no 0.260 0 0
1 30 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 33 PRO QG 11 no 86.7 95.2 0.099 0.104 0.005 5 4 no 0.253 0 0
1 36 LEU QB 6 no 100.0 97.4 0.764 0.785 0.020 7 3 no 0.291 0 0
1 36 LEU QD 5 no 100.0 98.4 1.162 1.181 0.019 9 2 no 0.312 0 0
1 37 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 37 ASN QD 38 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 VAL QG 1 no 100.0 100.0 1.634 1.634 0.000 13 1 no 0.014 0 0
1 41 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 VAL QG 3 no 100.0 99.7 6.613 6.634 0.021 10 2 no 0.276 0 0
1 47 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 LEU QD 15 no 46.7 33.6 0.002 0.005 0.004 4 2 no 0.163 0 0
1 51 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 PRO QG 25 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 53 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 TRP QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 HIS QB 31 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.141 0 0
1 71 TYR QB 20 no 66.7 60.0 0.001 0.001 0.001 3 0 no 0.141 0 0
1 72 PHE QB 28 no 100.0 100.0 0.010 0.010 0.000 2 1 no 0.291 0 0
1 74 PRO QD 10 no 20.0 43.3 0.013 0.029 0.017 5 3 no 0.302 0 0
1 74 PRO QG 17 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 75 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 2 no 100.0 100.0 1.155 1.155 0.000 12 0 no 0.000 0 0
1 79 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 80 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_