Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379280 | 1hu6 RC | 5034 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hu6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 12.5
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 25.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.676
_Stereo_assign_list.Total_e_high_states 14.051
_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 2 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 2 ASN QD 11 no 25.0 100.0 0.001 0.001 0.000 3 3 no 0.000 0 0
1 3 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ARG QG 9 no 95.0 1.2 0.006 0.526 0.520 4 0 yes 0.608 0 20
1 5 ARG QG 15 no 15.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ILE QG 8 no 100.0 40.9 0.170 0.415 0.245 4 0 no 0.392 0 0
1 7 ILE QG 7 no 100.0 77.5 0.429 0.553 0.125 4 0 no 0.375 0 0
1 8 ARG QG 5 yes 100.0 70.6 0.228 0.323 0.095 6 0 no 0.340 0 0
1 9 LYS QG 3 no 100.0 72.4 0.499 0.690 0.190 7 0 no 0.336 0 0
1 11 ILE QG 14 no 100.0 52.7 0.078 0.147 0.070 2 0 no 0.397 0 0
1 13 ILE QG 13 no 90.0 27.9 0.021 0.075 0.054 2 0 no 0.556 0 1
1 14 ILE QG 1 no 100.0 82.0 3.154 3.847 0.693 9 0 yes 0.543 0 40
1 15 LYS QG 2 no 55.0 65.3 0.624 0.956 0.332 7 0 no 0.600 0 1
1 16 LYS QB 10 no 100.0 65.9 0.984 1.493 0.508 3 0 yes 0.597 0 20
1 16 LYS QG 6 no 100.0 95.2 4.011 4.214 0.203 5 0 no 0.499 0 0
1 17 TYR QB 4 yes 100.0 21.0 0.170 0.811 0.641 6 0 yes 0.805 0 20
stop_
save_