Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
433284 | 2jub RC | 15438 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jub
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 0.198
_Stereo_assign_list.Total_e_high_states 55.435
_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 3 LEU QD 7 no 100.0 99.9 5.822 5.829 0.006 12 2 no 0.201 0 0
1 7 VAL QG 3 no 100.0 98.1 1.706 1.739 0.034 31 3 no 0.240 0 0
1 16 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 MET QB 12 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.098 0 0
1 19 MET QG 18 no 15.0 98.1 0.026 0.027 0.001 4 0 no 0.056 0 0
1 22 LEU QD 6 no 90.0 99.7 0.726 0.729 0.002 21 1 no 0.123 0 0
1 23 VAL QG 11 no 100.0 100.0 2.613 2.614 0.000 9 0 no 0.061 0 0
1 25 GLY QA 17 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.118 0 0
1 27 GLU QG 26 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 32 VAL QG 4 no 100.0 99.9 9.906 9.918 0.012 26 6 no 0.235 0 0
1 34 LEU QD 19 no 15.0 100.0 0.110 0.110 0.000 3 1 no 0.000 0 0
1 36 ASP QB 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 37 GLY QA 25 no 100.0 99.4 0.698 0.702 0.004 2 0 no 0.146 0 0
1 41 LYS QG 21 no 30.0 99.7 0.194 0.195 0.001 3 3 no 0.081 0 0
1 42 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 8 no 15.0 99.0 0.010 0.010 0.000 10 2 no 0.041 0 0
1 44 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 2 no 100.0 99.9 24.421 24.437 0.017 36 7 no 0.192 0 0
1 49 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 SER QB 20 no 55.0 97.8 0.216 0.221 0.005 3 2 no 0.136 0 0
1 54 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 57 LEU QD 10 no 50.0 86.4 0.150 0.173 0.024 9 0 no 0.195 0 0
1 58 PHE QB 29 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.017 0 0
1 59 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 HIS QB 13 no 10.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 68 LEU QD 1 no 100.0 99.5 7.190 7.229 0.039 39 0 no 0.191 0 0
1 74 ASN QB 28 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.159 0 0
1 75 LEU QD 5 no 100.0 95.6 0.877 0.918 0.041 22 5 no 0.247 0 0
1 76 LEU QD 9 no 65.0 99.0 0.567 0.573 0.006 9 0 no 0.172 0 0
stop_
save_