Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
547567 | 2rso RC | 11497 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rso
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.318
_Stereo_assign_list.Total_e_high_states 19.708
_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 13 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 13 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TYR QB 12 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.210 0 0
1 32 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 33 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 34 GLU QB 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 35 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 VAL QG 4 no 100.0 0.0 0.000 0.026 0.026 14 4 no 0.340 0 0
1 37 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.035 0 0
1 52 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 LEU QD 1 no 100.0 97.4 8.865 9.104 0.239 20 8 yes 1.118 1 6
1 53 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 PRO QG 50 no 100.0 99.7 0.560 0.562 0.002 1 0 no 0.118 0 0
1 63 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 65 TRP QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 SER QB 7 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.044 0 0
1 68 GLU QB 9 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 71 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 74 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 GLN QE 48 no 100.0 99.9 2.279 2.282 0.003 2 1 no 0.162 0 0
1 76 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 LEU QB 5 no 100.0 98.7 2.007 2.033 0.026 13 7 no 0.269 0 0
1 77 LEU QD 2 no 100.0 99.6 4.035 4.052 0.017 17 8 no 0.177 0 0
1 78 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 TYR QB 8 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASN QD 49 no 100.0 100.0 1.644 1.644 0.000 1 0 no 0.000 0 0
1 84 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 HIS QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 90 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_