Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
460707 | 2d8h RC | 11213 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d8h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 221.581
_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 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 10 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 14 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 17 PRO QB 34 no 100.0 100.0 0.613 0.613 0.000 10 0 no 0.000 0 0
1 17 PRO QD 39 no 100.0 100.0 0.344 0.344 0.000 8 2 no 0.000 0 0
1 17 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ILE QG 27 no 100.0 100.0 1.156 1.156 0.000 14 1 no 0.000 0 0
1 19 GLU QB 43 no 100.0 100.0 2.191 2.191 0.000 6 0 no 0.000 0 0
1 19 GLU QG 30 no 100.0 100.0 1.132 1.132 0.000 12 0 no 0.000 0 0
1 20 VAL QG 4 no 100.0 100.0 33.722 33.722 0.000 38 9 no 0.000 0 0
1 23 LEU QB 25 no 100.0 100.0 1.944 1.944 0.000 15 3 no 0.000 0 0
1 23 LEU QD 9 no 100.0 100.0 10.396 10.396 0.000 25 3 no 0.000 0 0
1 24 TYR QB 32 no 100.0 100.0 1.593 1.593 0.000 11 0 no 0.000 0 0
1 25 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.003 0 0
1 26 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 GLU QB 49 no 100.0 100.0 0.321 0.321 0.000 5 0 no 0.000 0 0
1 28 GLY QA 8 no 100.0 100.0 1.570 1.570 0.000 26 7 no 0.007 0 0
1 29 GLN QB 50 no 100.0 100.0 1.565 1.565 0.000 5 1 no 0.000 0 0
1 29 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 35 no 100.0 100.0 0.639 0.639 0.000 10 6 no 0.000 0 0
1 30 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 PRO QD 48 no 100.0 100.0 1.094 1.094 0.000 6 4 no 0.000 0 0
1 33 ASP QB 17 no 100.0 100.0 0.533 0.533 0.000 19 4 no 0.001 0 0
1 34 LEU QB 12 no 100.0 100.0 5.166 5.166 0.000 24 11 no 0.000 0 0
1 34 LEU QD 1 no 100.0 100.0 32.869 32.869 0.000 55 21 no 0.005 0 0
1 35 ASN QD 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 GLN QB 36 no 100.0 100.0 1.138 1.138 0.000 8 0 no 0.000 0 0
1 39 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 41 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 ILE QG 14 no 100.0 100.0 3.131 3.131 0.000 21 6 no 0.005 0 0
1 44 VAL QG 3 no 100.0 100.0 34.639 34.639 0.000 42 10 no 0.003 0 0
1 45 ILE QG 16 no 100.0 100.0 1.406 1.406 0.000 21 10 no 0.000 0 0
1 47 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 47 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 24 no 100.0 100.0 0.780 0.780 0.000 15 2 no 0.001 0 0
1 54 TRP QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 55 TRP QB 13 no 100.0 100.0 2.155 2.155 0.000 22 5 no 0.000 0 0
1 56 GLU QB 20 no 100.0 100.0 2.955 2.955 0.000 17 4 no 0.000 0 0
1 56 GLU QG 7 no 100.0 100.0 2.831 2.831 0.000 27 6 no 0.000 0 0
1 57 GLY QA 6 no 100.0 100.0 6.515 6.515 0.000 35 16 no 0.004 0 0
1 58 LYS QB 23 no 100.0 100.0 2.283 2.283 0.000 16 2 no 0.001 0 0
1 58 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.001 0 0
1 59 LEU QB 15 no 100.0 100.0 1.272 1.272 0.000 21 10 no 0.024 0 0
1 59 LEU QD 5 no 100.0 100.0 20.354 20.354 0.000 35 14 no 0.001 0 0
1 60 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 GLY QA 60 no 100.0 100.0 1.757 1.757 0.000 2 0 no 0.016 0 0
1 62 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 62 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 GLY QA 11 no 100.0 100.0 2.079 2.079 0.000 24 8 no 0.011 0 0
1 65 ILE QG 31 no 100.0 100.0 0.674 0.674 0.000 11 0 no 0.000 0 0
1 66 PHE QB 21 no 100.0 100.0 3.517 3.517 0.000 17 8 no 0.001 0 0
1 67 PRO QB 26 no 100.0 100.0 0.991 0.991 0.000 14 0 no 0.001 0 0
1 67 PRO QD 10 no 100.0 100.0 1.888 1.888 0.000 24 5 no 0.000 0 0
1 67 PRO QG 19 no 100.0 100.0 3.240 3.240 0.000 17 2 no 0.000 0 0
1 69 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QB 18 no 100.0 100.0 1.918 1.918 0.000 19 5 no 0.000 0 0
1 71 VAL QG 2 no 100.0 100.0 29.208 29.208 0.000 42 5 no 0.001 0 0
1 73 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.044 0 0
1 74 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_