Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564910 | 2m8f RC | 19250 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 15
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 93.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 53.426
_Stereo_assign_list.Total_e_high_states 118.438
_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 1 GLY QA 11 yes 100.0 83.6 3.793 4.537 0.744 5 2 yes 1.322 1 5
1 2 PRO QG 14 no 70.0 2.7 0.055 2.038 1.982 3 1 yes 2.334 4 7
1 4 PRO QG 10 no 100.0 75.1 1.455 1.938 0.483 5 0 yes 1.339 1 10
1 7 GLY QA 12 yes 100.0 41.1 1.542 3.756 2.214 4 0 yes 2.147 15 20
1 8 LEU QB 8 no 100.0 81.9 8.036 9.807 1.771 7 2 yes 1.936 7 15
1 9 ASP QB 6 no 100.0 68.1 11.509 16.890 5.381 9 0 yes 2.732 41 62
1 12 SER QB 15 yes 90.0 71.7 1.906 2.657 0.751 2 1 yes 1.691 1 3
1 13 GLY QA 13 no 60.0 39.2 0.655 1.670 1.015 4 2 no 0.812 0 8
1 14 GLN QB 5 no 95.0 61.9 6.764 10.936 4.172 10 8 yes 2.749 17 73
1 14 GLN QE 2 no 100.0 36.3 8.916 24.529 15.613 14 7 yes 2.644 87 128
1 15 TYR QB 4 no 100.0 62.5 3.131 5.006 1.875 10 4 yes 2.589 5 30
1 16 TRP QB 1 no 95.0 60.6 10.866 17.934 7.069 16 1 yes 2.568 46 72
1 17 ASP QB 7 no 85.0 18.5 1.190 6.443 5.253 7 2 yes 1.637 7 30
1 18 GLN QB 3 no 100.0 34.5 2.499 7.249 4.749 11 0 yes 1.812 35 82
1 18 GLN QE 9 no 100.0 88.4 2.694 3.048 0.354 5 0 yes 1.484 2 5
stop_
save_