Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
533548 | 2kyw RC | 16988 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kyw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_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 16
_Stereo_assign_list.Total_e_low_states 0.053
_Stereo_assign_list.Total_e_high_states 51.372
_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 2 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 3 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 3 no 100.0 100.0 2.779 2.779 0.000 20 3 no 0.000 0 0
1 11 ASP QB 14 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.148 0 0
1 13 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LYS QB 11 no 75.0 99.3 0.790 0.795 0.006 14 2 no 0.293 0 0
1 14 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 18 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 VAL QG 2 no 100.0 100.0 7.288 7.288 0.000 24 7 no 0.000 0 0
1 22 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 10 no 100.0 99.7 0.473 0.474 0.001 15 0 no 0.153 0 0
1 25 VAL QG 4 no 100.0 100.0 3.977 3.977 0.000 19 0 no 0.000 0 0
1 28 LYS QD 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 28 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 VAL QG 5 no 100.0 100.0 3.367 3.367 0.000 19 1 no 0.021 0 0
1 39 ILE QG 16 no 100.0 100.0 1.008 1.008 0.000 7 1 no 0.000 0 0
1 40 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TYR QB 13 no 100.0 98.7 1.066 1.080 0.014 10 4 no 0.206 0 0
1 44 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 VAL QG 9 no 100.0 100.0 1.744 1.744 0.000 16 4 no 0.000 0 0
1 49 ASP QB 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 51 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 VAL QG 12 no 100.0 100.0 6.440 6.440 0.000 10 2 no 0.000 0 0
1 53 VAL QG 6 no 100.0 99.9 1.011 1.012 0.001 19 2 no 0.098 0 0
1 57 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.081 0 0
1 58 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 PHE QB 18 no 100.0 100.0 1.311 1.311 0.000 6 0 no 0.000 0 0
1 67 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 70 ASP QB 23 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.205 0 0
1 72 VAL QG 7 no 100.0 100.0 6.220 6.222 0.002 17 4 no 0.104 0 0
1 73 VAL QG 8 no 100.0 100.0 2.096 2.096 0.000 16 1 no 0.020 0 0
1 75 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 LEU QB 15 no 100.0 100.0 2.172 2.172 0.000 8 3 no 0.048 0 0
1 76 LEU QD 1 no 100.0 99.8 9.580 9.600 0.020 29 8 no 0.205 0 0
1 77 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 80 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_