Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
552676 | 2ltw RC | 18499 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ltw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 30
_Stereo_assign_list.Total_e_low_states 0.000
_Stereo_assign_list.Total_e_high_states 6.661
_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 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 VAL QG 16 no 16.7 99.8 0.036 0.036 0.000 6 6 no 0.027 0 0
1 3 PRO QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QD 15 no 20.0 95.8 0.001 0.001 0.000 6 4 no 0.027 0 0
1 3 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 LEU QD 1 no 100.0 100.0 1.225 1.225 0.000 18 12 no 0.003 0 0
1 5 PRO QB 7 no 100.0 100.0 2.206 2.206 0.000 7 2 no 0.013 0 0
1 5 PRO QD 2 no 10.0 92.3 0.000 0.001 0.000 15 11 no 0.021 0 0
1 5 PRO QG 18 no 96.7 100.0 1.291 1.291 0.000 5 0 no 0.002 0 0
1 7 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 TRP QB 5 no 100.0 100.0 0.000 0.000 0.000 10 8 no 0.001 0 0
1 9 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 MET QB 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 LYS QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PHE QB 11 no 83.3 15.6 0.000 0.000 0.000 6 0 no 0.013 0 0
1 21 LEU QB 10 no 73.3 100.0 0.028 0.028 0.000 6 0 no 0.008 0 0
1 21 LEU QD 3 no 96.7 100.0 0.060 0.060 0.000 12 2 no 0.009 0 0
1 22 ASN QB 9 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 22 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 26 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 TRP QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 PRO QB 4 no 70.0 100.0 0.020 0.020 0.000 11 4 no 0.009 0 0
1 33 PRO QD 27 no 100.0 100.0 0.065 0.065 0.000 2 1 no 0.000 0 0
1 33 PRO QG 14 no 3.3 84.8 0.000 0.001 0.000 6 3 no 0.019 0 0
1 34 ARG QD 8 no 100.0 100.0 1.723 1.723 0.000 7 4 no 0.016 0 0
1 35 LYS QB 29 no 6.7 99.9 0.004 0.004 0.000 1 0 no 0.009 0 0
1 35 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_