Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
282873 | 2kou RC | 16534 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kou
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 15
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 13.3
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.573
_Stereo_assign_list.Total_e_high_states 23.673
_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 17 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 6 yes 90.0 91.8 1.771 1.930 0.159 8 0 no 0.889 0 2
1 38 GLY QA 12 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.147 0 0
1 39 GLY QA 4 yes 100.0 99.6 1.366 1.372 0.006 12 0 no 0.123 0 0
1 59 LEU QD 11 no 50.0 44.2 1.149 2.598 1.449 4 0 yes 1.680 10 10
1 60 LEU QD 2 no 90.0 94.1 0.375 0.399 0.024 16 0 no 0.250 0 0
1 72 LEU QD 8 no 100.0 100.0 8.914 8.915 0.000 6 0 no 0.038 0 0
1 75 VAL QG 1 no 30.0 25.8 0.056 0.216 0.160 19 0 no 0.648 0 4
1 78 LEU QD 9 no 40.0 11.4 0.413 3.629 3.216 5 0 yes 2.227 12 18
1 81 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.038 0 0
1 82 GLY QA 5 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.065 0 0
1 83 VAL QG 7 no 70.0 99.5 0.215 0.216 0.001 6 0 no 0.075 0 0
1 88 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 14 no 70.0 64.9 2.841 4.380 1.539 2 0 yes 2.115 6 6
1 100 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_