Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482320 | 1ne3 RC | 5620 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ne3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 0.023
_Stereo_assign_list.Total_e_high_states 0.023
_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 1 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 10 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLU QB 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.048 0 0
1 11 GLU QG 13 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.073 0 0
1 12 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 13 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 LEU QD 2 no 100.0 0.0 0.000 0.004 0.004 26 16 no 0.230 0 0
1 14 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 MET QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.042 0 0
1 24 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLN QE 38 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.230 0 0
1 24 GLN QG 16 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.064 0 0
1 25 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QB 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 26 LYS QG 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.048 0 0
1 28 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 28 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.025 0 0
1 30 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 30 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.040 0 0
1 32 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ASP QB 3 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 35 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 LYS QG 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 36 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 37 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 37 ARG QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 39 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.042 0 0
1 43 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 48 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 49 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 50 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 52 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 54 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 55 LEU QD 17 no 0.0 0.0 0.000 0.014 0.014 10 4 no 0.185 0 0
1 56 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_