Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396033 | 1s6o RC | 6130 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1s6o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 30
_Stereo_assign_list.Total_e_low_states 0.072
_Stereo_assign_list.Total_e_high_states 0.072
_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 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 4 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.084 0 0
1 5 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 6 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LYS QD 90 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 7 MET QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 7 MET QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 8 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 8 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 10 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 10 GLU QG 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 11 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 MET QB 32 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 12 MET QG 5 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 14 CYS QB 86 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 17 CYS QB 1 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.058 0 0
1 19 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ILE QG 28 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.050 0 0
1 22 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 22 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.019 0 0
1 24 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 LYS QB 26 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.081 0 0
1 27 LYS QG 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 28 LEU QB 30 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.062 0 0
1 28 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 29 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 31 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 32 GLN QB 64 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.108 0 0
1 32 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 33 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 35 LYS QB 85 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 35 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 36 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 37 SER QB 9 no 100.0 0.0 0.000 0.009 0.009 14 8 no 0.153 0 0
1 38 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 39 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 40 ASN QB 17 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.059 0 0
1 41 GLN QB 76 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.029 0 0
1 41 GLN QG 13 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.062 0 0
1 42 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.059 0 0
1 42 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 45 ILE QG 24 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.083 0 0
1 46 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 48 GLN QB 83 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.125 0 0
1 48 GLN QG 63 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.121 0 0
1 49 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 HIS QB 82 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.153 0 0
1 51 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 ILE QG 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.046 0 0
1 53 SER QB 22 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.068 0 0
1 54 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 55 GLU QB 40 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.080 0 0
1 55 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 56 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 56 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 57 MET QG 38 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.104 0 0
1 58 LYS QB 37 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.112 0 0
1 58 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 59 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLN QB 11 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.063 0 0
1 60 GLN QG 35 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.089 0 0
1 61 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 62 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.091 0 0
1 64 MET QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.035 0 0
1 64 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 67 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ILE QG 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 76 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_