Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425503 | 2gjy RC | 6986 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gjy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.034
_Stereo_assign_list.Total_e_high_states 6.669
_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 8 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 9 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 11 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 12 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 17 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 GLU QG 22 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.311 0 0
1 35 LEU QB 27 no 100.0 0.0 0.000 0.077 0.077 4 0 no 0.505 0 1
1 35 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 38 ASP QB 36 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.308 0 0
1 39 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 57 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 69 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 85 ARG QB 25 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.283 0 0
1 87 TRP QB 12 no 100.0 0.0 0.000 0.016 0.016 12 4 no 0.300 0 0
1 98 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 99 PHE QD 39 no 90.0 90.8 5.635 6.205 0.570 1 0 yes 2.670 2 2
1 100 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PHE QB 17 no 100.0 0.0 0.000 0.024 0.024 8 0 no 0.277 0 0
1 104 ARG QD 24 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.244 0 0
1 111 ASP QB 20 no 0.0 0.0 0.000 0.036 0.036 6 0 no 0.447 0 0
1 112 ASN QB 9 no 100.0 0.0 0.000 0.085 0.085 12 0 no 0.425 0 0
1 113 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 114 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0
1 116 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 121 ASP QB 19 no 100.0 0.0 0.000 0.064 0.064 6 0 no 0.381 0 0
1 125 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 131 ASN QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 132 PHE QB 14 no 100.0 0.0 0.000 0.128 0.128 8 0 no 0.446 0 0
1 133 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
stop_
save_