Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
532490 | 2lby RC | 17580 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lby
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_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 10
_Stereo_assign_list.Total_e_low_states 0.171
_Stereo_assign_list.Total_e_high_states 11.917
_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 DT Q2' 3 no 100.0 99.9 0.413 0.413 0.000 8 0 no 0.039 0 0
1 2 DA Q2' 7 no 100.0 100.0 0.728 0.728 0.000 6 0 no 0.038 0 0
1 3 DG Q2' 4 no 100.0 99.1 0.712 0.718 0.007 7 0 no 0.120 0 0
1 4 DG Q2' 17 no 100.0 100.0 0.821 0.821 0.000 3 0 no 0.024 0 0
1 5 DG Q2' 21 no 100.0 99.9 0.507 0.507 0.000 2 0 no 0.058 0 0
1 6 DA Q2' 16 no 100.0 100.0 0.527 0.527 0.000 3 0 no 0.000 0 0
1 6 DA Q5' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 DG Q2' 2 no 100.0 98.1 0.808 0.823 0.015 8 0 no 0.201 0 0
1 7 DG Q5' 13 no 100.0 100.0 0.370 0.370 0.000 4 0 no 0.000 0 0
1 8 DG Q2' 15 no 100.0 94.4 0.257 0.272 0.015 3 0 no 0.232 0 0
1 8 DG Q5' 6 no 100.0 91.2 0.259 0.284 0.025 6 0 no 0.186 0 0
1 9 DG Q2' 19 no 100.0 97.2 0.228 0.235 0.007 2 0 no 0.119 0 0
1 10 DT Q2' 12 no 100.0 100.0 0.335 0.335 0.000 4 0 no 0.000 0 0
1 12 DG Q2' 5 no 100.0 99.6 0.948 0.952 0.004 6 0 no 0.118 0 0
1 12 DG Q5' 23 no 100.0 99.9 0.917 0.918 0.001 1 0 no 0.055 0 0
1 13 DG Q2' 11 no 100.0 92.5 0.473 0.511 0.038 4 0 no 0.196 0 0
1 14 DG Q2' 10 no 100.0 100.0 0.435 0.435 0.000 4 0 no 0.012 0 0
1 15 DA Q2' 9 no 100.0 97.8 0.681 0.697 0.016 5 0 no 0.093 0 0
1 15 DA Q5' 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 DG Q2' 8 no 100.0 100.0 0.609 0.609 0.000 5 0 no 0.000 0 0
1 16 DG Q5' 14 no 50.0 82.3 0.046 0.056 0.010 3 0 no 0.200 0 0
1 18 DG Q2' 1 no 100.0 99.8 1.648 1.652 0.004 8 0 no 0.159 0 0
1 19 DT Q5' 18 no 80.0 46.9 0.025 0.053 0.028 2 0 no 0.218 0 0
stop_
save_