Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584939 | 2mv6 RC | 25079 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mv6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 20
_Stereo_assign_list.Total_e_low_states 0.003
_Stereo_assign_list.Total_e_high_states 3.072
_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 4 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 43 no 15.0 100.0 0.017 0.017 0.000 1 0 no 0.000 0 0
1 8 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 PRO QB 13 no 100.0 99.9 0.273 0.274 0.000 3 0 no 0.047 0 0
1 10 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 ASP QB 12 no 100.0 99.8 0.971 0.972 0.002 3 0 no 0.141 0 0
1 13 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QD 39 no 40.0 100.0 0.030 0.030 0.000 1 0 no 0.000 0 0
1 16 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 LEU QB 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 5 no 100.0 100.0 1.582 1.583 0.001 4 0 no 0.082 0 0
1 22 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 ILE QG 35 no 65.0 97.5 0.003 0.003 0.000 1 0 no 0.042 0 0
1 24 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 LEU QB 4 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 3 no 100.0 100.0 0.191 0.191 0.000 4 0 no 0.000 0 0
1 34 LEU QB 2 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 1 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 ARG QG 27 no 25.0 89.8 0.002 0.002 0.000 1 0 no 0.038 0 0
1 43 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_