Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451739 | 2rpj RC | 11346 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 0.004
_Stereo_assign_list.Total_e_high_states 118.095
_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 8 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QG 29 no 100.0 100.0 2.250 2.250 0.000 5 2 no 0.002 0 0
1 16 CYS QB 11 no 100.0 100.0 4.381 4.381 0.000 16 6 no 0.007 0 0
1 18 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 SER QB 8 no 100.0 100.0 4.690 4.690 0.000 17 8 no 0.006 0 0
1 21 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 22 TRP QB 19 no 100.0 100.0 1.024 1.025 0.000 10 2 no 0.025 0 0
1 23 SER QB 1 no 100.0 100.0 7.382 7.382 0.000 28 14 no 0.016 0 0
1 25 ASP QB 7 no 100.0 100.0 2.237 2.238 0.001 17 6 no 0.021 0 0
1 26 LEU QB 4 no 100.0 100.0 6.957 6.958 0.000 20 10 no 0.014 0 0
1 26 LEU QD 3 no 100.0 100.0 33.276 33.277 0.001 23 12 no 0.021 0 0
1 27 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QB 23 no 100.0 100.0 2.362 2.363 0.000 9 4 no 0.014 0 0
1 28 LYS QE 10 no 100.0 100.0 3.495 3.495 0.000 17 16 no 0.013 0 0
1 28 LYS QG 14 no 100.0 100.0 1.200 1.200 0.000 12 7 no 0.000 0 0
1 29 CYS QB 12 no 100.0 100.0 10.622 10.622 0.000 14 6 no 0.006 0 0
1 30 MET QB 5 no 100.0 100.0 3.641 3.641 0.000 18 4 no 0.006 0 0
1 30 MET QG 9 no 100.0 100.0 3.612 3.612 0.000 17 9 no 0.002 0 0
1 31 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 CYS QB 6 no 100.0 100.0 2.653 2.653 0.000 17 4 no 0.003 0 0
1 34 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 35 CYS QB 22 no 100.0 100.0 5.186 5.186 0.000 9 2 no 0.001 0 0
1 36 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QB 13 no 100.0 100.0 3.979 3.979 0.000 13 3 no 0.001 0 0
1 38 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QB 28 no 100.0 100.0 3.876 3.876 0.000 5 2 no 0.001 0 0
1 39 PRO QD 15 no 100.0 100.0 1.936 1.936 0.000 11 1 no 0.000 0 0
1 40 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 42 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 43 PHE QB 2 no 100.0 100.0 7.862 7.862 0.000 25 10 no 0.004 0 0
1 44 CYS QB 27 no 100.0 100.0 1.123 1.123 0.000 8 1 no 0.000 0 0
1 45 LEU QB 21 no 100.0 100.0 1.845 1.845 0.000 10 4 no 0.000 0 0
1 45 LEU QD 24 no 100.0 100.0 2.243 2.243 0.000 9 5 no 0.000 0 0
1 47 CYS QB 18 no 100.0 99.4 0.258 0.259 0.002 10 2 no 0.041 0 0
stop_
save_