Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618111 | 5lg0 RC | 25249 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lg0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_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 31
_Stereo_assign_list.Total_e_low_states 0.033
_Stereo_assign_list.Total_e_high_states 0.055
_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 12 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.075 0 0
1 14 GLU QB 20 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.080 0 0
1 15 GLU QG 6 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.048 0 0
1 16 LYS QB 19 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.101 0 0
1 16 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 LYS QG 12 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.119 0 0
1 17 CYS QB 2 no 100.0 0.0 0.000 0.003 0.003 20 4 no 0.132 0 0
1 19 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 21 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 24 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 25 GLU QB 36 no 100.0 100.0 0.022 0.022 0.000 4 0 no 0.015 0 0
1 25 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 26 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLU QB 18 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.101 0 0
1 28 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 29 ASP QB 17 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.130 0 0
1 30 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 31 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 31 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QD 11 no 96.8 0.0 0.000 0.006 0.006 8 0 no 0.117 0 0
1 34 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QD 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 34 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 CYS QB 9 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.105 0 0
1 36 MET QG 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 37 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 38 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 38 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.043 0 0
1 40 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 GLN QB 14 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.065 0 0
1 41 GLN QE 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 CYS QB 4 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 44 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 45 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 46 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 LYS QD 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 54 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 59 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 ASP QB 10 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.100 0 0
1 61 ILE QG 8 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.125 0 0
1 62 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_