Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447996 | 2kt8 RC | 16688 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kt8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 0.009
_Stereo_assign_list.Total_e_high_states 55.511
_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 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 4 no 100.0 100.0 9.787 9.787 0.000 25 2 no 0.055 0 0
1 9 VAL QG 3 no 100.0 99.9 2.758 2.761 0.002 26 2 no 0.120 0 0
1 13 LEU QD 5 no 100.0 100.0 2.550 2.550 0.000 22 5 no 0.018 0 0
1 15 VAL QG 1 no 100.0 100.0 8.930 8.930 0.000 31 8 no 0.056 0 0
1 16 ARG QB 23 no 20.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 18 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 22 no 10.0 97.9 0.022 0.022 0.000 4 0 no 0.059 0 0
1 24 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 VAL QG 7 no 100.0 100.0 2.903 2.904 0.001 16 0 no 0.092 0 0
1 26 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 27 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 LEU QD 6 no 100.0 100.0 5.309 5.309 0.000 19 8 no 0.000 0 0
1 30 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 35 VAL QG 8 no 100.0 100.0 4.423 4.423 0.000 16 1 no 0.000 0 0
1 37 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 38 VAL QG 9 no 100.0 100.0 4.376 4.376 0.000 14 2 no 0.056 0 0
1 39 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 20 no 10.0 97.9 0.010 0.011 0.000 4 0 no 0.067 0 0
1 44 PHE QB 12 no 35.0 94.5 0.003 0.003 0.000 10 4 no 0.056 0 0
1 45 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 15 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.164 0 0
1 46 LYS QE 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 47 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 TYR QB 11 no 25.0 99.1 0.002 0.002 0.000 10 2 no 0.019 0 0
1 54 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 55 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.056 0 0
1 56 VAL QG 2 no 100.0 100.0 14.405 14.405 0.000 27 6 no 0.007 0 0
1 58 LYS QE 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 63 ASP QB 10 no 15.0 95.3 0.021 0.022 0.001 10 0 no 0.119 0 0
1 64 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QG 26 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0
1 68 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_