Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
592208 | 2mqf RC | 25031 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 0.001
_Stereo_assign_list.Total_e_high_states 60.759
_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 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 CYS QB 14 no 100.0 99.9 0.775 0.775 0.000 10 0 no 0.034 0 0
1 4 LYS QB 7 no 100.0 100.0 2.317 2.318 0.000 13 3 no 0.030 0 0
1 4 LYS QD 42 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 4 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 5 GLY QA 24 no 100.0 100.0 1.769 1.769 0.000 6 1 no 0.000 0 0
1 6 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLY QA 28 no 100.0 100.0 0.541 0.541 0.000 4 0 no 0.010 0 0
1 8 LYS QB 9 no 100.0 100.0 2.465 2.465 0.000 12 0 no 0.000 0 0
1 8 LYS QG 17 no 100.0 100.0 1.067 1.067 0.000 8 0 no 0.004 0 0
1 10 CYS QB 4 no 100.0 100.0 0.967 0.967 0.000 14 6 no 0.000 0 0
1 11 VAL QG 1 no 100.0 100.0 3.761 3.761 0.000 17 8 no 0.002 0 0
1 12 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 12 PRO QG 3 no 100.0 100.0 2.772 2.772 0.000 14 5 no 0.007 0 0
1 14 LYS QB 13 no 100.0 100.0 1.806 1.806 0.000 10 0 no 0.000 0 0
1 14 LYS QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LYS QE 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 14 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 CYS QB 18 no 100.0 100.0 3.505 3.505 0.000 8 1 no 0.021 0 0
1 18 CYS QB 12 no 100.0 100.0 2.363 2.363 0.000 11 2 no 0.004 0 0
1 19 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 20 GLY QA 33 no 100.0 100.0 0.330 0.330 0.000 3 1 no 0.000 0 0
1 21 TYR QB 16 no 100.0 99.9 0.401 0.401 0.000 9 1 no 0.029 0 0
1 23 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 2 no 100.0 100.0 8.174 8.174 0.000 16 3 no 0.000 0 0
1 24 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 LYS QB 25 no 100.0 100.0 0.592 0.592 0.000 5 1 no 0.002 0 0
1 28 LYS QG 8 no 100.0 100.0 1.929 1.929 0.000 13 6 no 0.007 0 0
1 29 TRP QB 11 no 100.0 100.0 4.518 4.518 0.000 11 0 no 0.022 0 0
1 30 CYS QB 6 no 100.0 100.0 6.660 6.660 0.000 13 2 no 0.000 0 0
1 31 LYS QB 19 no 100.0 100.0 1.995 1.995 0.000 8 2 no 0.000 0 0
1 31 LYS QE 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
1 31 LYS QG 10 no 100.0 100.0 4.900 4.900 0.000 12 3 no 0.022 0 0
1 32 VAL QG 5 no 100.0 100.0 5.371 5.371 0.000 13 0 no 0.000 0 0
1 33 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 33 LEU QD 20 no 100.0 100.0 1.779 1.779 0.000 7 1 no 0.000 0 0
1 34 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_