Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619135 | 5tj1 RC | 30188 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5tj1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 30.0
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 70.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 46.620
_Stereo_assign_list.Total_e_high_states 75.637
_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 5 yes 85.0 58.1 3.138 5.400 2.262 10 2 yes 2.542 17 25
1 3 GLY QA 14 yes 85.0 15.0 0.923 6.140 5.216 7 1 yes 2.100 12 15
1 4 PHE QB 8 no 100.0 100.0 0.040 0.040 0.000 9 0 no 0.442 0 0
1 5 GLY QA 19 yes 100.0 83.2 2.285 2.747 0.462 4 0 yes 1.719 3 5
1 6 ARG QD 10 no 70.0 24.8 2.345 9.466 7.120 9 3 yes 3.284 27 38
1 6 ARG QG 7 no 65.0 47.0 4.120 8.757 4.637 10 4 yes 3.072 25 49
1 7 PRO QB 4 no 15.0 25.0 0.006 0.026 0.019 11 6 no 0.620 0 1
1 7 PRO QD 3 yes 95.0 49.0 0.556 1.135 0.579 12 10 yes 1.657 4 9
1 7 PRO QG 15 no 100.0 100.0 0.012 0.012 0.000 7 6 no 0.000 0 0
1 8 ASP QB 12 no 65.0 19.3 0.597 3.092 2.495 8 2 yes 2.649 7 23
1 10 ILE QG 1 yes 75.0 34.8 3.436 9.867 6.431 13 1 yes 3.896 21 25
1 13 GLN QE 11 no 40.0 29.2 2.979 10.196 7.218 8 0 yes 5.182 14 18
1 14 GLU QG 16 yes 90.0 77.0 0.332 0.432 0.099 6 0 no 0.654 0 4
1 15 GLN QE 13 no 90.0 58.6 1.356 2.314 0.958 8 4 yes 2.420 4 9
1 15 GLN QG 6 no 95.0 67.7 1.237 1.829 0.591 10 4 yes 2.045 2 4
1 17 LYS QB 17 no 85.0 70.0 0.327 0.466 0.140 6 1 no 0.590 0 4
1 17 LYS QG 2 no 65.0 29.9 2.358 7.884 5.527 13 5 yes 3.013 29 55
1 18 PRO QG 18 no 70.0 53.0 0.507 0.956 0.449 5 1 yes 1.550 1 2
1 19 MET QB 9 no 65.0 50.5 2.463 4.879 2.416 9 2 yes 4.147 19 29
1 19 MET QG 20 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
stop_
save_