Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
514160 | 2ldd RC | 17659 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ldd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 12
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 83.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 80.896
_Stereo_assign_list.Total_e_high_states 147.459
_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 2 GLU QB 8 no 40.0 4.5 0.921 20.475 19.553 14 2 yes 3.071 25 31
1 3 LYS QG 5 no 90.0 53.9 6.386 11.859 5.472 16 3 yes 3.470 8 13
1 4 HIS QB 10 no 90.0 80.0 7.623 9.533 1.910 14 3 yes 1.682 6 7
1 5 LYS QG 2 no 100.0 26.3 10.491 39.833 29.342 19 4 yes 3.769 28 40
1 6 ILE QG 7 no 90.0 40.0 7.791 19.491 11.700 15 2 yes 3.607 20 31
1 7 LEU QB 11 no 100.0 99.3 1.618 1.630 0.012 12 0 no 0.276 0 0
1 7 LEU QD 9 no 90.0 20.3 1.138 5.600 4.463 14 3 yes 2.342 13 28
1 9 ARG QB 1 no 100.0 80.4 11.224 13.957 2.734 20 1 yes 2.676 7 7
1 9 ARG QG 4 no 100.0 99.8 7.836 7.852 0.016 17 0 no 0.286 0 0
1 10 LEU QB 3 no 100.0 82.1 8.016 9.765 1.749 18 5 yes 3.372 3 3
1 10 LEU QD 6 no 90.0 63.9 2.846 4.455 1.609 16 4 yes 1.363 3 24
1 11 LEU QD 12 no 70.0 22.4 0.673 3.009 2.336 12 1 yes 1.450 10 21
stop_
save_