Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
515029 | 2ldc RC | 17658 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ldc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 12
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 91.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 122.522
_Stereo_assign_list.Total_e_high_states 257.257
_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 4 ILE QG 10 no 30.0 8.4 1.921 22.751 20.830 15 0 yes 4.000 33 45
1 5 LEU QB 5 no 90.0 40.3 9.397 23.305 13.908 24 7 yes 3.635 27 31
1 5 LEU QD 2 no 90.0 49.7 28.099 56.576 28.477 33 11 yes 3.985 62 84
1 6 HIS QB 4 no 100.0 67.2 24.714 36.790 12.076 25 9 yes 1.836 14 22
1 8 LEU QB 3 no 100.0 70.5 13.444 19.065 5.621 26 8 yes 2.626 8 18
1 8 LEU QD 6 no 90.0 66.0 9.996 15.150 5.154 20 8 yes 1.729 16 42
1 9 LEU QB 7 no 100.0 70.9 5.187 7.317 2.130 19 5 yes 0.952 0 14
1 9 LEU QD 1 no 70.0 45.4 17.485 38.552 21.067 34 15 yes 3.492 53 92
1 10 GLN QB 9 no 100.0 98.6 5.313 5.387 0.074 17 6 no 0.508 0 1
1 10 GLN QE 12 no 100.0 36.0 2.538 7.057 4.519 14 7 yes 1.395 10 29
1 11 ASP QB 8 no 100.0 80.7 16.213 20.085 3.872 17 5 yes 1.378 8 19
1 12 SER QB 11 no 90.0 8.2 0.427 5.220 4.793 15 3 yes 3.659 17 26
stop_
save_