Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508186 | 2eol RC | 11166 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eol
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_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 20
_Stereo_assign_list.Total_e_low_states 0.005
_Stereo_assign_list.Total_e_high_states 134.227
_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 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QB 24 no 100.0 99.8 0.918 0.919 0.002 12 5 no 0.082 0 0
1 9 LYS QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 9 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 10 PRO QB 34 no 100.0 100.0 1.842 1.842 0.000 5 0 no 0.006 0 0
1 10 PRO QD 9 no 100.0 99.9 2.884 2.886 0.002 21 10 no 0.082 0 0
1 10 PRO QG 27 no 100.0 100.0 2.666 2.666 0.000 10 2 no 0.000 0 0
1 11 TYR QB 10 no 100.0 100.0 2.901 2.901 0.000 21 11 no 0.004 0 0
1 12 GLU QG 23 no 100.0 100.0 1.149 1.149 0.000 12 2 no 0.053 0 0
1 13 CYS QB 5 no 100.0 100.0 3.176 3.176 0.000 29 11 no 0.019 0 0
1 15 ASP QB 14 no 100.0 100.0 3.281 3.281 0.000 18 9 no 0.036 0 0
1 16 CYS QB 29 no 100.0 100.0 0.946 0.946 0.000 9 2 no 0.023 0 0
1 17 GLY QA 26 no 100.0 100.0 2.726 2.726 0.000 11 4 no 0.053 0 0
1 18 LYS QB 19 no 100.0 100.0 0.478 0.478 0.000 15 4 no 0.000 0 0
1 18 LYS QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 18 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 20 PHE QB 2 no 100.0 100.0 10.103 10.103 0.000 37 21 no 0.011 0 0
1 21 GLY QA 16 no 100.0 100.0 2.936 2.936 0.000 17 8 no 0.009 0 0
1 22 LEU QB 4 no 100.0 100.0 2.147 2.147 0.000 31 16 no 0.021 0 0
1 22 LEU QD 8 no 100.0 100.0 13.871 13.872 0.000 22 11 no 0.045 0 0
1 23 LYS QB 18 no 100.0 100.0 1.138 1.138 0.000 15 0 no 0.000 0 0
1 23 LYS QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 LYS QG 11 no 100.0 100.0 5.830 5.830 0.000 20 4 no 0.019 0 0
1 25 GLN QB 7 no 100.0 100.0 6.189 6.189 0.000 26 11 no 0.026 0 0
1 25 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.019 0 0
1 25 GLN QG 13 no 100.0 100.0 2.020 2.020 0.000 20 8 no 0.005 0 0
1 26 LEU QB 3 no 100.0 100.0 11.388 11.388 0.000 31 15 no 0.006 0 0
1 26 LEU QD 1 no 100.0 100.0 40.085 40.085 0.000 50 24 no 0.002 0 0
1 27 ILE QG 15 no 100.0 100.0 1.531 1.531 0.000 17 6 no 0.004 0 0
1 28 ILE QG 22 no 100.0 100.0 0.985 0.985 0.000 12 0 no 0.003 0 0
1 29 HIS QB 6 no 100.0 100.0 3.607 3.607 0.000 27 4 no 0.004 0 0
1 30 GLN QB 12 no 100.0 100.0 3.156 3.156 0.000 20 5 no 0.002 0 0
1 30 GLN QE 30 no 100.0 100.0 0.903 0.903 0.000 9 5 no 0.000 0 0
1 30 GLN QG 20 no 100.0 100.0 3.250 3.250 0.000 14 2 no 0.005 0 0
1 31 ARG QB 21 no 100.0 100.0 0.873 0.873 0.000 13 0 no 0.013 0 0
1 31 ARG QG 25 no 100.0 100.0 0.610 0.610 0.000 11 0 no 0.001 0 0
1 33 HIS QB 17 no 100.0 100.0 0.632 0.632 0.000 16 4 no 0.000 0 0
1 38 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
stop_
save_