Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
492648 | 2kbi RC | 16045 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kbi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 0.000
_Stereo_assign_list.Total_e_high_states 8.070
_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 9 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 PRO QG 36 no 95.0 100.0 0.131 0.131 0.000 12 3 no 0.000 0 0
1 18 LEU QB 38 no 25.0 100.0 0.001 0.001 0.000 12 5 no 0.000 0 0
1 18 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 19 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 MET QB 34 no 100.0 100.0 0.448 0.448 0.000 12 2 no 0.000 0 0
1 25 MET QG 15 no 95.0 100.0 0.124 0.124 0.000 17 4 no 0.000 0 0
1 26 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 27 TYR QB 44 no 55.0 100.0 0.009 0.009 0.000 9 0 no 0.000 0 0
1 28 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ILE QG 40 no 5.0 100.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 30 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 34 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 PRO QB 91 no 100.0 100.0 0.557 0.557 0.000 2 0 no 0.000 0 0
1 35 PRO QD 39 no 20.0 100.0 0.015 0.015 0.000 11 1 no 0.000 0 0
1 36 GLU QB 42 no 80.0 100.0 0.188 0.188 0.000 10 0 no 0.000 0 0
1 39 GLN QB 46 no 85.0 100.0 0.005 0.005 0.000 8 0 no 0.000 0 0
1 39 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PHE QB 35 no 100.0 100.0 0.992 0.992 0.000 12 3 no 0.000 0 0
1 41 ILE QG 13 no 100.0 100.0 0.612 0.612 0.000 17 0 no 0.000 0 0
1 42 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 42 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 43 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 VAL QG 4 no 100.0 100.0 0.040 0.040 0.000 33 9 no 0.000 0 0
1 46 LEU QB 10 no 35.0 100.0 0.001 0.001 0.000 18 4 no 0.000 0 0
1 46 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 48 ASP QB 16 no 90.0 100.0 0.140 0.140 0.000 16 3 no 0.000 0 0
1 49 PHE QB 6 no 100.0 0.0 0.000 0.000 0.000 20 3 no 0.000 0 0
1 51 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 53 LEU QD 1 no 100.0 100.0 0.627 0.627 0.000 44 4 no 0.000 0 0
1 54 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 56 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 58 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ILE QG 25 no 100.0 100.0 0.257 0.257 0.000 14 1 no 0.000 0 0
1 61 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 62 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASN QB 9 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 63 ASN QD 5 no 100.0 0.0 0.000 0.000 0.000 24 2 no 0.000 0 0
1 64 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 67 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 67 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 68 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QB 31 no 30.0 100.0 0.001 0.001 0.000 12 1 no 0.000 0 0
1 69 ASN QD 29 no 100.0 100.0 0.147 0.147 0.000 13 1 no 0.000 0 0
1 70 MET QB 17 no 65.0 100.0 0.022 0.022 0.000 16 4 no 0.000 0 0
1 70 MET QG 21 no 5.0 100.0 0.001 0.001 0.000 15 1 no 0.000 0 0
1 71 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 73 PRO QD 20 no 95.0 100.0 0.006 0.006 0.000 16 6 no 0.000 0 0
1 73 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 75 VAL QG 3 no 100.0 100.0 0.325 0.325 0.000 35 6 no 0.000 0 0
1 76 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QG 23 no 50.0 100.0 0.061 0.061 0.000 15 3 no 0.000 0 0
1 80 ILE QG 26 no 15.0 100.0 0.002 0.002 0.000 14 2 no 0.000 0 0
1 81 HIS QB 30 no 100.0 100.0 0.619 0.619 0.000 13 2 no 0.000 0 0
1 82 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASP QB 22 no 80.0 100.0 0.055 0.055 0.000 15 3 no 0.000 0 0
1 85 ILE QG 14 no 100.0 100.0 0.641 0.641 0.000 17 1 no 0.000 0 0
1 86 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 86 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 87 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 PHE QB 8 no 100.0 100.0 0.991 0.991 0.000 18 3 no 0.000 0 0
1 91 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 VAL QG 2 no 100.0 100.0 1.051 1.051 0.000 36 10 no 0.000 0 0
1 94 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 96 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_