Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584640 | 2mwb RC | 25311 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.5
_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 0.184
_Stereo_assign_list.Total_e_high_states 3.340
_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 5 VAL QG 40 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 GLU QB 11 no 30.0 99.9 0.021 0.021 0.000 4 0 no 0.021 0 0
1 7 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 TRP QB 12 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 10 GLU QB 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 GLU QG 16 no 5.0 99.9 0.007 0.007 0.000 3 0 no 0.011 0 0
1 11 TYR QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 19 yes 90.0 67.8 0.193 0.285 0.092 3 1 no 0.970 0 2
1 17 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 TYR QB 9 no 5.0 100.0 0.009 0.009 0.000 5 0 no 0.004 0 0
1 22 ASN QB 5 no 85.0 99.9 0.151 0.152 0.000 6 0 no 0.023 0 0
1 22 ASN QD 36 no 15.0 100.0 0.058 0.058 0.000 1 0 no 0.000 0 0
1 23 ASN QB 8 no 25.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 24 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 SER QB 7 no 35.0 100.0 0.038 0.038 0.000 5 0 no 0.004 0 0
1 30 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QE 32 no 25.0 66.5 0.182 0.273 0.092 2 1 no 0.970 0 2
1 31 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LYS QG 20 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 33 PRO QB 2 no 10.0 100.0 0.041 0.041 0.000 8 0 no 0.000 0 0
1 33 PRO QD 6 no 95.0 94.8 0.000 0.000 0.000 5 0 no 0.019 0 0
1 33 PRO QG 1 no 5.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 34 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 GLU QB 14 no 95.0 100.0 0.816 0.816 0.000 3 0 no 0.010 0 0
1 35 GLU QG 13 no 45.0 100.0 0.100 0.100 0.000 3 0 no 0.015 0 0
1 36 LEU QB 4 no 95.0 100.0 1.453 1.453 0.000 6 0 no 0.014 0 0
1 36 LEU QD 3 no 55.0 100.0 0.084 0.084 0.000 8 2 no 0.007 0 0
stop_
save_