Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508904 | 2yrj RC | 11239 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yrj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_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 0.002
_Stereo_assign_list.Total_e_high_states 121.465
_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 10 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 15 no 100.0 100.0 3.013 3.013 0.000 16 3 no 0.051 0 0
1 11 LYS QD 35 no 100.0 100.0 0.806 0.806 0.000 4 2 no 0.000 0 0
1 11 LYS QG 18 no 100.0 100.0 1.698 1.698 0.000 14 3 no 0.013 0 0
1 12 PRO QB 32 no 100.0 100.0 0.796 0.796 0.000 5 0 no 0.000 0 0
1 12 PRO QD 9 no 100.0 100.0 3.353 3.353 0.000 19 6 no 0.013 0 0
1 12 PRO QG 29 no 100.0 100.0 2.097 2.097 0.000 9 1 no 0.000 0 0
1 13 TYR QB 13 no 100.0 100.0 1.134 1.134 0.000 17 9 no 0.004 0 0
1 14 ARG QG 11 no 100.0 100.0 4.553 4.553 0.000 17 5 no 0.023 0 0
1 15 CYS QB 2 no 100.0 100.0 5.498 5.498 0.000 34 10 no 0.016 0 0
1 16 GLY QA 30 no 100.0 100.0 2.326 2.326 0.000 7 1 no 0.050 0 0
1 17 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.018 0 0
1 18 CYS QB 24 no 100.0 100.0 1.409 1.409 0.000 12 1 no 0.036 0 0
1 19 GLY QA 12 no 100.0 100.0 2.248 2.249 0.001 17 8 no 0.043 0 0
1 20 LYS QB 6 no 100.0 100.0 0.918 0.918 0.000 23 9 no 0.000 0 0
1 20 LYS QD 25 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 20 LYS QE 26 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.004 0 0
1 20 LYS QG 10 no 100.0 100.0 0.262 0.262 0.000 18 5 no 0.009 0 0
1 22 PHE QB 3 no 100.0 100.0 8.148 8.148 0.000 29 12 no 0.016 0 0
1 24 GLN QB 17 no 100.0 100.0 0.460 0.460 0.000 14 3 no 0.002 0 0
1 24 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 16 no 100.0 100.0 1.957 1.957 0.000 14 1 no 0.000 0 0
1 25 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QG 23 no 100.0 100.0 0.410 0.410 0.000 12 1 no 0.000 0 0
1 27 ASN QB 8 no 100.0 100.0 2.056 2.056 0.000 20 8 no 0.014 0 0
1 28 LEU QB 5 no 100.0 100.0 1.456 1.456 0.000 25 13 no 0.006 0 0
1 28 LEU QD 1 no 100.0 100.0 57.752 57.752 0.000 57 20 no 0.008 0 0
1 30 GLN QG 22 no 100.0 100.0 5.289 5.289 0.000 13 2 no 0.007 0 0
1 31 HIS QB 14 no 100.0 100.0 2.214 2.214 0.000 16 3 no 0.003 0 0
1 32 GLN QB 4 no 100.0 100.0 3.607 3.607 0.000 26 8 no 0.021 0 0
1 32 GLN QE 20 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.001 0 0
1 33 ARG QB 21 no 100.0 100.0 1.082 1.082 0.000 13 0 no 0.000 0 0
1 33 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 34 ILE QG 27 no 100.0 100.0 1.652 1.652 0.000 11 0 no 0.000 0 0
1 35 HIS QB 7 no 100.0 100.0 5.270 5.270 0.000 22 6 no 0.037 0 0
1 38 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 39 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0
1 40 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 42 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
stop_
save_