Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
632287 | 6gdl RC | 34263 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gdl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 0.006
_Stereo_assign_list.Total_e_high_states 2.054
_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 3 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 4 LEU QD 1 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.158 0 0
1 6 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 8 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 9 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLU QB 20 no 100.0 100.0 1.812 1.812 0.001 6 0 no 0.100 0 0
1 12 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QB 10 no 100.0 100.0 0.236 0.236 0.000 7 0 no 0.000 0 0
1 18 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.065 0 0
1 32 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 35 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.096 0 0
1 36 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 38 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 39 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.079 0 0
1 49 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 MET QG 15 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0
1 52 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 56 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 8 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.031 0 0
1 65 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 PRO QD 4 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.031 0 0
1 66 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 67 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 69 LEU QD 7 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.112 0 0
1 71 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 75 LYS QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 MET QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_