Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
283094 | 2kru RC | 16649 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kru
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 0.043
_Stereo_assign_list.Total_e_high_states 131.908
_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 4 LEU QB 11 no 100.0 98.7 0.177 0.179 0.002 26 4 no 0.105 0 0
1 4 LEU QD 6 no 100.0 100.0 13.613 13.617 0.003 58 8 no 0.071 0 0
1 9 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.023 0 0
1 11 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.006 0 0
1 12 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.007 0 0
1 14 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 14 LEU QD 2 no 100.0 100.0 8.231 8.231 0.001 88 18 no 0.066 0 0
1 16 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 16 LYS QG 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.091 0 0
1 17 VAL QG 3 no 100.0 100.0 15.441 15.442 0.001 70 24 no 0.059 0 0
1 18 PRO QB 14 no 90.0 100.0 0.675 0.675 0.000 20 4 no 0.033 0 0
1 18 PRO QD 12 no 100.0 99.9 1.040 1.041 0.001 22 14 no 0.058 0 0
1 19 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 21 VAL QG 5 no 100.0 100.0 22.122 22.132 0.010 66 22 no 0.110 0 0
1 22 ARG QB 16 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.071 0 0
1 23 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 VAL QG 8 no 100.0 100.0 7.770 7.771 0.001 36 2 no 0.078 0 0
1 26 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 26 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.043 0 0
1 26 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 27 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 28 ASN QB 18 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.057 0 0
1 30 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 31 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 ASN QD 27 no 60.0 100.0 0.263 0.263 0.000 12 8 no 0.022 0 0
1 32 TYR QB 17 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.069 0 0
1 34 ARG QD 41 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.126 0 0
1 35 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.013 0 0
1 35 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 GLU QB 13 no 75.0 100.0 0.330 0.330 0.000 20 2 no 0.012 0 0
1 38 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 39 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 VAL QG 9 no 100.0 100.0 14.913 14.913 0.000 34 0 no 0.007 0 0
1 41 VAL QG 1 no 100.0 100.0 33.226 33.232 0.006 90 20 no 0.111 0 0
1 44 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 VAL QG 4 no 100.0 100.0 11.034 11.034 0.000 66 14 no 0.000 0 0
1 46 PHE QB 10 no 90.0 100.0 0.127 0.127 0.000 30 4 no 0.000 0 0
1 48 LYS QB 33 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.068 0 0
1 48 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 48 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QB 30 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.160 0 0
1 53 LEU QD 7 no 100.0 99.8 2.889 2.896 0.007 46 16 no 0.179 0 0
1 56 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QD 19 no 30.0 97.6 0.015 0.015 0.000 12 0 no 0.035 0 0
1 57 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_