Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
414588 | 2cto RC | 11132 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cto
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 0.001
_Stereo_assign_list.Total_e_high_states 192.394
_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 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QB 32 no 100.0 100.0 1.955 1.955 0.000 11 2 no 0.004 0 0
1 16 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 18 TYR QB 33 no 100.0 100.0 1.566 1.566 0.000 10 1 no 0.001 0 0
1 19 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 20 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 21 PHE QB 10 no 100.0 100.0 1.689 1.689 0.000 21 3 no 0.004 0 0
1 22 VAL QG 2 no 100.0 100.0 21.605 21.605 0.000 40 10 no 0.004 0 0
1 23 GLN QB 14 no 100.0 100.0 2.057 2.057 0.000 18 4 no 0.000 0 0
1 23 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 24 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LYS QB 21 no 100.0 100.0 2.062 2.062 0.000 16 4 no 0.000 0 0
1 25 LYS QE 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 25 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 27 PRO QB 70 no 100.0 100.0 0.387 0.387 0.000 3 0 no 0.000 0 0
1 27 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 PRO QG 69 no 100.0 100.0 3.527 3.527 0.000 3 0 no 0.002 0 0
1 29 LEU QB 15 no 100.0 100.0 3.528 3.528 0.000 18 11 no 0.005 0 0
1 29 LEU QD 4 no 100.0 100.0 15.805 15.805 0.000 32 16 no 0.000 0 0
1 30 ARG QB 39 no 100.0 100.0 0.516 0.516 0.000 9 1 no 0.000 0 0
1 30 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 30 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ARG QB 20 no 100.0 100.0 0.406 0.406 0.000 16 4 no 0.000 0 0
1 32 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 34 LEU QB 9 no 100.0 100.0 6.996 6.996 0.000 22 16 no 0.004 0 0
1 34 LEU QD 6 no 100.0 100.0 31.648 31.648 0.000 31 15 no 0.003 0 0
1 35 PRO QD 28 no 100.0 100.0 0.845 0.845 0.000 13 7 no 0.000 0 0
1 36 VAL QG 1 no 100.0 100.0 41.494 41.494 0.000 48 16 no 0.001 0 0
1 38 ARG QB 38 no 100.0 100.0 0.687 0.687 0.000 9 0 no 0.000 0 0
1 38 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 VAL QG 5 no 100.0 100.0 12.654 12.654 0.000 31 5 no 0.013 0 0
1 41 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 43 ILE QG 13 no 100.0 100.0 3.605 3.605 0.000 19 6 no 0.002 0 0
1 44 PRO QB 77 no 100.0 100.0 0.330 0.330 0.000 2 0 no 0.008 0 0
1 44 PRO QD 18 no 100.0 100.0 3.601 3.601 0.000 16 0 no 0.000 0 0
1 44 PRO QG 53 no 100.0 100.0 1.189 1.189 0.000 6 0 no 0.000 0 0
1 45 TYR QB 22 no 100.0 100.0 1.524 1.524 0.000 15 8 no 0.000 0 0
1 46 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.018 0 0
1 48 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 50 TRP QB 11 no 100.0 100.0 1.170 1.170 0.000 19 0 no 0.005 0 0
1 52 LEU QB 37 no 100.0 100.0 1.282 1.282 0.000 10 4 no 0.020 0 0
1 52 LEU QD 29 no 100.0 100.0 1.587 1.587 0.000 12 4 no 0.002 0 0
1 53 LEU QB 7 no 100.0 100.0 7.879 7.879 0.000 26 13 no 0.003 0 0
1 53 LEU QD 3 no 100.0 100.0 4.401 4.401 0.000 38 11 no 0.000 0 0
1 54 ARG QB 26 no 100.0 100.0 2.108 2.108 0.000 13 1 no 0.000 0 0
1 54 ARG QG 46 no 100.0 100.0 0.664 0.664 0.000 7 0 no 0.001 0 0
1 57 GLU QB 17 no 100.0 100.0 1.415 1.415 0.000 17 8 no 0.003 0 0
1 58 LYS QD 24 no 100.0 100.0 1.267 1.267 0.000 14 0 no 0.000 0 0
1 58 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 LYS QG 8 no 100.0 100.0 1.569 1.569 0.000 23 9 no 0.000 0 0
1 59 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QB 25 no 100.0 100.0 1.854 1.854 0.000 13 0 no 0.000 0 0
1 60 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 60 LYS QG 31 no 100.0 100.0 2.023 2.023 0.000 11 0 no 0.001 0 0
1 61 TYR QB 12 no 100.0 100.0 1.655 1.655 0.000 19 4 no 0.000 0 0
1 63 GLU QB 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 64 MET QB 40 no 100.0 100.0 0.538 0.538 0.000 8 0 no 0.000 0 0
1 64 MET QG 16 no 100.0 100.0 2.022 2.022 0.000 17 1 no 0.000 0 0
1 66 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 67 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 68 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.002 0 0
1 69 ARG QB 27 no 100.0 100.0 0.353 0.353 0.000 13 4 no 0.023 0 0
1 69 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
1 69 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 72 GLN QG 30 no 100.0 100.0 0.928 0.928 0.000 11 0 no 0.004 0 0
1 74 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_