Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408510 | 1yxr RC | 6573 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yxr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.000
_Stereo_assign_list.Total_e_high_states 0.000
_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 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 7 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 15 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLU QB 10 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 18 GLU QG 6 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.001 0 0
1 19 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 3 no 100.0 0.0 0.000 0.000 0.000 16 3 no 0.000 0 0
1 24 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QB 7 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 27 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 37 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 TYR QB 8 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 39 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 40 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 HIS QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 HIS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 71 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.001 0 0
1 75 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_