Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608600 | 2na5 RC | 25928 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2na5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 18.8
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 92.608
_Stereo_assign_list.Total_e_high_states 99.667
_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 7 GLY QA 14 no 100.0 0.0 0.000 1.857 1.857 2 0 yes 1.166 1 2
1 9 ASP QB 13 no 100.0 0.0 0.000 3.155 3.155 2 0 yes 1.680 1 2
1 11 SER QB 16 yes 100.0 74.4 2.567 3.449 0.882 1 0 yes 0.939 0 1
1 13 GLU QB 12 no 100.0 0.0 0.000 3.011 3.011 2 0 yes 1.525 1 2
1 15 LEU QB 5 no 100.0 0.0 0.000 7.504 7.504 4 0 yes 1.874 2 4
1 16 ASN QB 2 no 100.0 0.0 0.000 16.073 16.073 6 0 yes 2.938 4 6
1 18 TYR QB 1 no 100.0 0.0 0.000 9.740 9.740 6 0 yes 2.319 3 6
1 19 TYR QB 4 no 100.0 0.0 0.000 5.570 5.570 4 0 yes 1.791 2 4
1 21 SER QB 11 no 100.0 0.0 0.000 3.768 3.768 2 0 yes 1.832 1 2
1 24 HIS QB 7 yes 100.0 5.5 0.297 5.395 5.098 3 0 yes 2.098 1 2
1 25 TYR QB 10 no 100.0 0.0 0.000 2.775 2.775 2 0 yes 1.639 1 1
1 26 LEU QB 6 no 100.0 44.1 2.931 6.649 3.719 3 0 yes 1.588 1 3
1 27 ASN QB 3 no 100.0 0.0 0.000 4.500 4.500 4 0 yes 1.499 3 3
1 31 ARG QD 15 yes 100.0 6.1 1.265 20.749 19.485 1 0 yes 4.414 1 1
1 32 GLN QB 9 no 100.0 0.0 0.000 2.149 2.149 2 0 yes 1.144 1 2
1 34 TYR QB 8 no 100.0 0.0 0.000 3.323 3.323 2 0 yes 1.748 1 2
stop_
save_