Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
526123 | 2leb RC | 17706 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2leb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_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 0.000
_Stereo_assign_list.Total_e_high_states 10.897
_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 37 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QB 18 no 100.0 100.0 0.959 0.959 0.000 8 0 no 0.000 0 0
1 51 LYS QE 19 no 95.0 100.0 1.763 1.763 0.000 7 1 no 0.000 0 0
1 51 LYS QG 26 no 95.0 100.0 0.160 0.160 0.000 1 0 no 0.000 0 0
1 52 VAL QG 1 no 100.0 100.0 0.001 0.001 0.000 23 0 no 0.069 0 0
1 54 ASN QB 3 no 100.0 100.0 0.338 0.338 0.000 21 4 no 0.000 0 0
1 58 ARG QB 14 no 100.0 100.0 1.078 1.078 0.000 11 0 no 0.000 0 0
1 64 LEU QB 2 no 100.0 100.0 1.649 1.649 0.000 21 0 no 0.000 0 0
1 68 PHE QB 6 no 100.0 100.0 1.978 1.978 0.000 17 0 no 0.000 0 0
1 70 LYS QB 12 no 100.0 100.0 0.359 0.359 0.000 14 0 no 0.000 0 0
1 71 TYR QB 11 no 100.0 100.0 0.294 0.294 0.000 15 0 no 0.000 0 0
1 74 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 90 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 PHE QB 10 no 100.0 100.0 0.326 0.326 0.000 15 0 no 0.000 0 0
1 104 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 106 MET QG 7 no 70.0 100.0 0.018 0.018 0.000 16 0 no 0.000 0 0
1 107 ASP QB 9 no 100.0 100.0 0.243 0.243 0.000 15 0 no 0.000 0 0
1 111 GLY QA 20 no 5.0 100.0 0.002 0.002 0.000 5 1 no 0.000 0 0
1 117 ARG QG 4 no 100.0 100.0 0.950 0.950 0.000 18 0 no 0.000 0 0
1 118 GLU QB 13 no 100.0 100.0 0.040 0.040 0.000 12 4 no 0.000 0 0
1 118 GLU QG 15 no 100.0 100.0 0.023 0.023 0.000 11 1 no 0.000 0 0
1 119 LEU QB 5 no 100.0 100.0 0.175 0.175 0.000 17 0 no 0.000 0 0
1 120 ARG QB 8 no 100.0 100.0 0.542 0.542 0.000 16 2 no 0.000 0 0
1 126 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
stop_
save_