Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633770 | 6h5h RC | 34304 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6h5h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 22
_Stereo_assign_list.Total_e_low_states 0.001
_Stereo_assign_list.Total_e_high_states 149.397
_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 33 LEU QD 16 no 100.0 100.0 5.958 5.958 0.000 4 0 no 0.000 0 0
1 34 ASN QB 29 no 9.1 100.0 0.002 0.002 0.000 2 2 no 0.000 0 0
1 34 ASN QD 2 no 100.0 100.0 7.242 7.242 0.000 12 4 no 0.000 0 0
1 37 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 LEU QD 10 no 100.0 100.0 0.081 0.081 0.000 8 6 no 0.000 0 0
1 38 VAL QG 8 no 9.1 100.0 0.001 0.001 0.000 8 2 no 0.000 0 0
1 41 LEU QD 14 no 100.0 100.0 3.662 3.662 0.000 6 4 no 0.000 0 0
1 44 GLU QB 28 no 31.8 99.3 0.073 0.073 0.001 2 2 no 0.062 0 0
1 45 GLY QA 6 no 18.2 100.0 0.006 0.006 0.000 10 6 no 0.000 0 0
1 51 VAL QG 27 no 100.0 100.0 3.642 3.642 0.000 2 2 no 0.000 0 0
1 53 ASN QD 12 no 100.0 100.0 0.555 0.555 0.000 6 2 no 0.000 0 0
1 59 GLN QB 21 no 9.1 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 60 TYR QD 1 no 100.0 100.0 45.098 45.099 0.001 18 10 no 0.062 0 0
1 60 TYR QE 5 no 100.0 100.0 40.614 40.614 0.000 10 2 no 0.000 0 0
1 61 TYR QD 20 no 100.0 100.0 1.605 1.605 0.000 2 0 no 0.000 0 0
1 61 TYR QE 15 no 100.0 100.0 7.739 7.739 0.000 4 0 no 0.005 0 0
1 67 LEU QD 7 no 100.0 100.0 2.373 2.373 0.000 10 8 no 0.000 0 0
1 68 ASP QB 26 no 86.4 100.0 0.155 0.155 0.000 2 2 no 0.000 0 0
1 70 TYR QB 25 no 90.9 100.0 0.328 0.328 0.000 2 2 no 0.000 0 0
1 70 TYR QD 9 no 100.0 100.0 13.251 13.251 0.000 8 6 no 0.000 0 0
1 70 TYR QE 18 no 100.0 100.0 4.139 4.139 0.000 4 2 no 0.000 0 0
1 74 ILE QG 24 no 100.0 100.0 0.721 0.721 0.000 2 2 no 0.000 0 0
1 77 GLY QA 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 83 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 LEU QD 3 no 100.0 100.0 0.454 0.454 0.000 12 10 no 0.000 0 0
1 86 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 PHE QD 13 no 100.0 100.0 11.240 11.240 0.000 6 4 no 0.000 0 0
1 98 LEU QD 11 no 100.0 100.0 0.457 0.457 0.000 6 0 no 0.000 0 0
stop_
save_