Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
382227 | 1jba RC | 4492 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jba
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 0.000
_Stereo_assign_list.Total_e_high_states 4.588
_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 24 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LEU QD 8 no 50.0 100.0 0.427 0.427 0.000 22 0 no 0.000 0 0
1 36 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 82 VAL QG 6 no 4.5 100.0 0.005 0.005 0.000 24 3 no 0.000 0 0
1 85 LEU QD 3 no 81.8 100.0 0.291 0.291 0.000 29 1 no 0.000 0 0
1 87 LEU QD 7 no 50.0 100.0 0.175 0.175 0.000 23 0 no 0.000 0 0
1 89 LEU QD 14 no 45.5 100.0 0.232 0.232 0.000 6 0 no 0.000 0 0
1 97 LEU QD 5 no 54.5 100.0 0.126 0.126 0.000 24 2 no 0.000 0 0
1 110 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LEU QD 2 yes 100.0 100.0 0.173 0.173 0.000 30 2 no 0.000 0 0
1 118 LEU QD 15 no 100.0 100.0 0.017 0.017 0.000 5 0 no 0.606 0 1
1 131 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 LEU QD 9 no 100.0 100.0 0.797 0.797 0.000 21 2 no 0.000 0 0
1 149 VAL QG 10 yes 100.0 100.0 1.221 1.221 0.000 16 2 no 0.000 0 0
1 150 VAL QG 13 yes 100.0 100.0 0.325 0.325 0.000 6 0 no 0.000 0 0
1 163 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 LEU QD 1 yes 100.0 100.0 0.759 0.759 0.000 34 2 no 0.000 0 0
1 167 LEU QD 4 no 13.6 100.0 0.015 0.015 0.000 26 3 no 0.000 0 0
1 171 VAL QG 11 no 100.0 100.0 0.025 0.025 0.000 15 3 no 0.719 0 1
stop_
save_