Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383933 | 1k5o RC | 5175 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k5o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.508
_Stereo_assign_list.Total_e_high_states 8.470
_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 5 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 7 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 17 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 21 TRP QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 22 ILE QG 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.034 0 0
1 23 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 1 no 100.0 100.0 0.941 0.941 0.000 23 5 no 0.000 0 0
1 28 GLU QB 18 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.105 0 0
1 28 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 17 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.153 0 0
1 29 LEU QD 2 no 100.0 100.0 2.901 2.901 0.000 18 2 no 0.000 0 0
1 30 TYR QB 4 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.077 0 0
1 31 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QD 59 no 100.0 100.0 0.126 0.126 0.000 1 0 no 0.000 0 0
1 33 ARG QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QB 47 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.041 0 0
1 38 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 27 no 100.0 0.0 0.000 0.050 0.050 4 0 no 0.224 0 0
1 41 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 42 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 43 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 LEU QB 45 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.063 0 0
1 46 LEU QD 19 no 100.0 100.0 0.055 0.055 0.000 6 3 no 0.000 0 0
1 47 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 49 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 54 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 3 no 100.0 100.0 0.001 0.001 0.000 15 1 no 0.000 0 0
1 66 CYS QB 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.026 0 0
1 69 PRO QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 VAL QG 6 no 100.0 100.0 0.340 0.340 0.000 10 0 no 0.000 0 0
1 77 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QD 11 no 100.0 100.0 0.267 0.267 0.000 8 3 no 0.000 0 0
1 78 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 22 no 100.0 100.0 0.573 0.573 0.000 4 0 no 0.000 0 0
1 79 VAL QG 20 no 100.0 100.0 1.714 1.714 0.000 5 0 no 0.000 0 0
1 81 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLY QA 34 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QD 12 no 100.0 72.4 1.045 1.442 0.398 7 0 yes 0.631 0 1
1 85 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_