Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589958 | 5a17 RC | 26568 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5a17
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_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 0.028
_Stereo_assign_list.Total_e_high_states 36.197
_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 17 no 100.0 100.0 2.151 2.151 0.000 1 0 no 0.037 0 0
1 2 A Q6 16 no 100.0 99.9 2.473 2.476 0.003 1 0 no 0.084 0 0
1 3 C Q4 15 no 100.0 99.9 2.730 2.731 0.002 1 0 no 0.073 0 0
1 4 G Q2 14 no 100.0 99.9 0.812 0.813 0.001 1 0 no 0.055 0 0
1 5 A Q6 13 no 100.0 99.9 2.645 2.649 0.004 1 0 no 0.088 0 0
1 7 A Q6 12 no 100.0 99.9 2.455 2.456 0.001 1 0 no 0.063 0 0
1 9 C Q4 11 no 100.0 100.0 2.627 2.627 0.000 1 0 no 0.017 0 0
1 11 A Q6 10 no 100.0 100.0 2.261 2.262 0.000 1 0 no 0.032 0 0
1 13 C Q4 9 no 100.0 99.9 2.932 2.935 0.003 1 0 no 0.080 0 0
1 19 G Q2 8 no 100.0 99.9 1.499 1.501 0.001 1 0 no 0.064 0 0
1 20 A Q6 7 no 100.0 100.0 1.835 1.836 0.000 1 0 no 0.042 0 0
1 23 G Q2 6 no 100.0 100.0 1.498 1.499 0.001 1 0 no 0.047 0 0
1 25 A Q6 5 no 100.0 100.0 2.002 2.002 0.000 1 0 no 0.014 0 0
1 27 A Q6 4 no 100.0 99.9 2.888 2.890 0.002 1 0 no 0.057 0 0
1 29 C Q4 3 no 100.0 99.8 2.435 2.439 0.004 1 0 no 0.086 0 0
1 30 G Q2 2 no 100.0 99.6 1.129 1.133 0.004 1 0 no 0.090 0 0
1 32 C Q4 1 no 100.0 100.0 1.797 1.797 0.000 1 0 no 0.000 0 0
stop_
save_