Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445496 | 2kk7 RC | 16354 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kk7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.003
_Stereo_assign_list.Total_e_high_states 7.304
_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 5 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 6 MET QG 12 no 60.0 100.0 0.145 0.145 0.000 3 0 no 0.016 0 0
1 7 GLY QA 25 no 30.0 100.0 0.018 0.018 0.000 1 0 no 0.011 0 0
1 11 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 LYS QE 23 no 85.0 100.0 0.076 0.076 0.000 1 0 no 0.001 0 0
1 14 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QE 2 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.028 0 0
1 16 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.008 0 0
1 17 ASP QB 17 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0
1 18 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 20 LYS QE 16 no 100.0 100.0 1.286 1.286 0.000 2 0 no 0.019 0 0
1 22 GLU QB 22 no 100.0 100.0 1.532 1.532 0.000 1 0 no 0.008 0 0
1 24 ASN QD 1 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 25 LYS QB 10 no 20.0 96.1 0.009 0.009 0.000 3 0 no 0.071 0 0
1 27 ILE QG 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 3 no 100.0 100.0 1.233 1.233 0.000 5 0 no 0.015 0 0
1 34 LYS QB 4 no 100.0 99.8 0.433 0.433 0.001 4 0 no 0.035 0 0
1 36 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QE 14 no 100.0 100.0 1.451 1.451 0.000 2 0 no 0.014 0 0
1 37 ILE QG 9 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.050 0 0
1 38 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 LYS QE 21 no 70.0 100.0 0.668 0.668 0.000 1 0 no 0.058 0 0
1 48 ARG QD 20 no 80.0 100.0 0.408 0.408 0.000 1 0 no 0.002 0 0
1 51 GLU QB 13 no 60.0 99.3 0.042 0.042 0.000 2 0 no 0.077 0 0
1 52 ILE QG 19 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_