Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565065 | 2rt6 RC | 11525 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rt6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_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 11.831
_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 7 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 8 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 34 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 14 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 17 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QB 50 no 75.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
1 23 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 30 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 PHE QB 18 no 100.0 99.8 1.614 1.618 0.004 5 0 no 0.070 0 0
1 35 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 38 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLN QB 8 no 100.0 100.0 2.102 2.102 0.000 7 2 no 0.005 0 0
1 46 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 47 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 49 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASN QB 15 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.005 0 0
1 57 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QD 3 no 100.0 100.0 0.987 0.987 0.000 10 1 no 0.006 0 0
1 64 VAL QG 2 no 40.0 100.0 0.041 0.041 0.000 12 0 no 0.001 0 0
1 66 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 71 GLN QE 7 no 100.0 100.0 1.467 1.467 0.000 7 0 no 0.004 0 0
1 72 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 TRP QB 11 no 100.0 100.0 0.173 0.173 0.000 6 0 no 0.000 0 0
1 75 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 HIS QB 6 no 100.0 100.0 3.750 3.750 0.000 7 0 no 0.053 0 0
1 79 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 79 LEU QD 1 no 100.0 100.0 1.673 1.673 0.000 20 5 no 0.000 0 0
1 82 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QE 16 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 83 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 93 TRP QB 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
stop_
save_