Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
467880 | 2kjn RC | 16332 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 13
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 30.8
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 30.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.106
_Stereo_assign_list.Total_e_high_states 11.684
_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 LEU QD 12 no 65.0 3.0 0.031 1.027 0.996 2 0 yes 2.028 7 13
1 5 LEU QB 11 yes 75.0 63.8 0.245 0.384 0.139 2 0 no 0.797 0 5
1 5 LEU QD 10 no 70.0 12.6 0.106 0.844 0.738 2 0 yes 1.982 7 10
1 7 LEU QB 9 no 85.0 74.7 0.522 0.699 0.177 2 0 no 0.920 0 5
1 7 LEU QD 8 no 45.0 11.1 0.077 0.697 0.619 2 0 yes 1.793 4 7
1 9 LEU QD 7 no 75.0 15.1 0.009 0.056 0.048 2 0 no 0.954 0 1
1 10 HIS QB 4 yes 90.0 70.9 1.087 1.533 0.446 10 0 no 0.849 0 7
1 11 HIS QB 1 no 75.0 29.5 0.507 1.722 1.215 12 0 yes 1.498 4 19
1 14 HIS QB 3 no 100.0 91.6 1.792 1.955 0.164 10 0 no 0.369 0 0
1 15 LEU QD 5 no 65.0 57.5 0.097 0.169 0.072 3 0 no 0.915 0 1
1 17 LEU QB 13 yes 90.0 91.3 0.245 0.268 0.023 1 0 no 0.441 0 0
1 18 HIS QB 2 no 100.0 70.7 1.106 1.564 0.458 11 0 no 0.443 0 0
1 23 LEU QB 6 yes 100.0 98.4 0.754 0.766 0.012 2 0 no 0.299 0 0
stop_
save_