Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517760 | 2la9 RC | 17517 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2la9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_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 8
_Stereo_assign_list.Total_e_low_states 0.567
_Stereo_assign_list.Total_e_high_states 19.432
_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 G Q2 27 no 100.0 99.2 0.130 0.131 0.001 1 0 no 0.043 0 0
1 2 G Q2 26 no 100.0 100.0 1.059 1.060 0.000 1 0 no 0.054 0 0
1 2 G Q5' 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 G Q2 25 no 100.0 97.3 2.606 2.679 0.073 1 0 no 0.300 0 0
1 3 G Q5' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 G Q2 24 no 100.0 95.9 2.706 2.823 0.117 1 0 no 0.356 0 0
1 4 G Q5' 15 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.029 0 0
1 5 A Q5' 14 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.028 0 0
1 5 A Q6 20 no 100.0 100.0 2.484 2.484 0.000 2 0 no 0.000 0 0
1 6 C Q5' 4 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.050 0 0
1 7 U Q5' 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 G Q2 19 no 100.0 99.4 1.328 1.336 0.008 2 0 no 0.126 0 0
1 8 G Q5' 12 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.103 0 0
1 9 U Q5' 3 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.084 0 0
1 10 A Q5' 2 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 A Q5' 1 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 11 A Q6 18 no 100.0 99.1 2.591 2.614 0.023 2 0 no 0.184 0 0
1 12 A Q5' 11 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.037 0 0
1 12 A Q6 23 no 100.0 99.3 1.983 1.997 0.015 1 0 no 0.133 0 0
1 14 C Q4 5 no 100.0 97.4 0.359 0.369 0.010 5 0 no 0.111 0 0
1 14 C Q5' 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 15 C Q4 9 no 100.0 75.7 0.157 0.208 0.051 4 0 no 0.230 0 0
1 15 C Q5' 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 C Q4 8 no 100.0 98.2 0.598 0.609 0.011 4 0 no 0.126 0 0
1 16 C Q5' 7 no 0.0 0.0 0.000 0.224 0.224 4 0 no 0.382 0 0
1 17 C Q4 6 no 100.0 99.2 2.864 2.888 0.023 4 0 no 0.170 0 0
1 17 C Q5' 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_