Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
467009 | 2kyb RC | 16944 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kyb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_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 10
_Stereo_assign_list.Total_e_low_states 0.429
_Stereo_assign_list.Total_e_high_states 4.284
_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 GLY QA 14 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.407 0 0
1 6 VAL QG 1 no 100.0 93.6 2.945 3.145 0.200 15 2 no 0.843 0 2
1 7 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ASN QB 9 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.257 0 0
1 15 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QG 6 no 80.0 77.6 0.040 0.051 0.012 6 0 no 0.243 0 0
1 16 SER QB 12 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.184 0 0
1 19 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 8 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.257 0 0
1 26 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 28 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLY QA 7 no 90.0 96.3 0.312 0.324 0.012 6 2 no 0.296 0 0
1 34 VAL QG 19 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.190 0 0
1 43 PHE QB 15 no 90.0 98.5 0.535 0.544 0.008 4 2 no 0.207 0 0
1 48 TYR QB 5 no 100.0 0.0 0.000 0.094 0.094 6 0 no 0.464 0 0
1 49 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QG 17 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.530 0 1
1 54 TYR QB 3 no 100.0 100.0 0.007 0.007 0.000 7 2 no 0.171 0 0
1 55 VAL QG 2 no 40.0 62.2 0.006 0.010 0.004 8 0 no 0.105 0 0
1 57 LYS QG 4 no 30.0 41.2 0.009 0.022 0.013 6 0 no 0.319 0 0
1 59 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_