Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585071 | 2mvi RC | 25269 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvi
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 1
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.361
_Stereo_assign_list.Total_e_high_states 68.288
_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 1 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 2 PRO QB 16 no 100.0 100.0 1.815 1.815 0.000 10 0 no 0.017 0 0
1 2 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 PRO QG 19 no 100.0 99.4 0.931 0.936 0.005 8 1 no 0.086 0 0
1 4 TRP QB 12 no 100.0 100.0 1.476 1.476 0.000 14 1 no 0.031 0 0
1 5 CYS QB 7 no 100.0 100.0 3.163 3.164 0.000 16 3 no 0.027 0 0
1 6 TRP QB 15 no 100.0 100.0 1.292 1.292 0.000 10 0 no 0.017 0 0
1 7 TYR QB 14 no 100.0 100.0 1.875 1.875 0.000 10 0 no 0.000 0 0
1 9 LEU QB 6 no 100.0 100.0 1.193 1.193 0.000 16 2 no 0.041 0 0
1 9 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 11 MET QB 17 no 100.0 100.0 0.850 0.850 0.000 9 2 no 0.000 0 0
1 11 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 CYS QB 11 no 100.0 100.0 2.305 2.305 0.000 15 2 no 0.004 0 0
1 13 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 GLY QA 20 no 100.0 100.0 0.636 0.636 0.000 7 0 no 0.015 0 0
1 16 TYR QB 3 no 100.0 88.4 3.435 3.885 0.450 20 4 no 0.567 0 8
1 16 TYR QE 23 yes 80.0 74.7 5.616 7.513 1.897 6 2 yes 2.991 4 12
1 17 ASP QB 9 no 100.0 100.0 0.542 0.542 0.000 15 1 no 0.000 0 0
1 19 GLY QA 25 no 100.0 99.6 0.204 0.205 0.001 5 1 no 0.047 0 0
1 21 CYS QB 18 no 100.0 100.0 1.230 1.230 0.000 8 0 no 0.000 0 0
1 22 ASP QB 13 no 100.0 100.0 2.542 2.542 0.000 10 0 no 0.018 0 0
1 23 TYR QB 10 no 100.0 100.0 2.659 2.659 0.000 15 2 no 0.023 0 0
1 24 MET QB 8 no 100.0 99.9 1.636 1.637 0.001 15 0 no 0.051 0 0
1 24 MET QG 5 no 100.0 99.9 3.903 3.905 0.002 16 0 no 0.057 0 0
1 25 TYR QB 22 no 100.0 100.0 3.779 3.779 0.000 6 0 no 0.000 0 0
1 26 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 HIS QB 32 no 100.0 99.9 0.980 0.981 0.001 3 0 no 0.046 0 0
1 28 CYS QB 1 no 100.0 100.0 3.775 3.777 0.001 21 4 no 0.036 0 0
1 29 PHE QB 2 no 100.0 100.0 5.067 5.067 0.000 21 7 no 0.027 0 0
1 30 GLY QA 21 no 100.0 100.0 0.325 0.325 0.000 7 5 no 0.000 0 0
1 31 VAL QG 4 no 100.0 100.0 13.979 13.979 0.000 19 7 no 0.024 0 0
1 32 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 32 LYS QE 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 32 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 33 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 34 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 35 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 TYR QB 24 no 100.0 100.0 0.720 0.720 0.000 5 0 no 0.000 0 0
1 42 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_