Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507538 | 2emw RC | 10225 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2emw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 0.005
_Stereo_assign_list.Total_e_high_states 97.482
_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 9 LYS QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 9 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 PRO QB 26 no 100.0 100.0 3.195 3.196 0.001 8 0 no 0.091 0 0
1 10 PRO QG 20 no 100.0 100.0 0.858 0.858 0.000 10 1 no 0.000 0 0
1 11 TYR QB 7 no 100.0 100.0 0.718 0.718 0.000 18 8 no 0.010 0 0
1 12 GLY QA 15 no 100.0 100.0 1.084 1.084 0.000 12 5 no 0.030 0 0
1 13 CYS QB 2 no 100.0 100.0 5.310 5.310 0.000 28 8 no 0.011 0 0
1 15 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 CYS QB 25 no 100.0 100.0 1.458 1.459 0.000 8 0 no 0.010 0 0
1 17 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.008 0 0
1 18 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.006 0 0
1 18 LYS QG 27 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 19 ASP QB 24 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.071 0 0
1 20 PHE QB 11 no 100.0 100.0 2.481 2.481 0.000 14 8 no 0.008 0 0
1 21 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 23 LYS QB 19 no 100.0 100.0 1.787 1.787 0.000 10 0 no 0.000 0 0
1 23 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 23 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 24 SER QB 13 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.085 0 0
1 25 TYR QB 17 no 100.0 100.0 2.504 2.504 0.000 10 0 no 0.017 0 0
1 26 LEU QB 3 no 100.0 100.0 6.117 6.117 0.000 26 15 no 0.013 0 0
1 26 LEU QD 1 no 100.0 100.0 40.210 40.210 0.000 52 25 no 0.011 0 0
1 27 ILE QG 9 no 100.0 100.0 2.766 2.766 0.000 17 6 no 0.008 0 0
1 28 VAL QG 4 no 100.0 100.0 17.658 17.658 0.000 25 6 no 0.018 0 0
1 29 HIS QB 5 no 100.0 100.0 2.116 2.116 0.000 22 4 no 0.009 0 0
1 30 GLN QB 8 no 100.0 100.0 3.704 3.704 0.000 17 3 no 0.016 0 0
1 30 GLN QE 22 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 30 GLN QG 6 no 100.0 100.0 2.337 2.337 0.000 19 4 no 0.011 0 0
1 31 ARG QB 12 no 100.0 100.0 0.271 0.271 0.000 12 2 no 0.007 0 0
1 31 ARG QG 21 no 100.0 100.0 1.902 1.902 0.000 10 2 no 0.046 0 0
1 32 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 33 HIS QB 10 no 100.0 100.0 0.999 1.000 0.000 16 3 no 0.014 0 0
1 35 GLY QA 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
1 36 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_