Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653469 | 6tey RC | 34449 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tey
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.218
_Stereo_assign_list.Total_e_high_states 18.765
_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 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.092 0 0
1 11 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 12 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 9 no 95.0 90.1 0.708 0.785 0.077 10 2 yes 1.187 1 1
1 14 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 16 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.418 0 0
1 17 ASN QB 22 no 30.0 21.0 0.020 0.093 0.074 5 0 no 0.742 0 3
1 22 GLU QG 38 no 100.0 0.0 0.000 0.266 0.266 4 0 yes 1.244 4 4
1 23 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 SER QB 8 no 100.0 94.6 0.721 0.763 0.041 10 0 no 0.494 0 0
1 26 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QE 15 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.191 0 0
1 31 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QB 41 no 85.0 55.9 0.223 0.399 0.176 3 1 yes 1.048 1 5
1 36 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 19 no 100.0 100.0 1.745 1.745 0.000 6 1 no 0.069 0 0
1 37 LEU QD 7 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.227 0 0
1 38 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 1 no 100.0 99.9 0.654 0.654 0.001 16 3 no 0.115 0 0
1 43 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ILE QG 4 no 100.0 90.2 1.612 1.787 0.176 13 4 no 0.602 0 6
1 48 LYS QB 13 no 100.0 100.0 1.387 1.387 0.000 7 0 no 0.000 0 0
1 49 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 50 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 51 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 TYR QB 11 no 100.0 100.0 0.235 0.235 0.000 8 1 no 0.012 0 0
1 55 VAL QG 2 no 100.0 0.0 0.000 0.092 0.092 16 8 no 0.564 0 2
1 56 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 23 no 80.0 100.0 0.209 0.209 0.000 5 2 no 0.000 0 0
1 59 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PHE QB 10 no 100.0 99.8 0.762 0.763 0.001 10 3 no 0.158 0 0
1 71 PRO QG 27 no 100.0 100.0 2.495 2.495 0.000 4 0 no 0.000 0 0
1 73 GLY QA 14 no 100.0 98.4 2.093 2.127 0.034 7 1 no 0.679 0 1
1 74 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QD 6 no 100.0 98.9 4.684 4.738 0.054 11 0 no 0.970 0 1
1 78 LYS QE 25 no 100.0 0.0 0.000 0.208 0.208 4 0 no 0.788 0 6
1 78 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_