Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
385600 | 1l3g RC | 4254 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l3g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_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 19
_Stereo_assign_list.Total_e_low_states 0.030
_Stereo_assign_list.Total_e_high_states 0.275
_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 3 GLN QB 8 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 3 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 8 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 9 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 11 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PHE QB 33 no 36.8 99.5 0.016 0.016 0.000 4 0 no 0.033 0 0
1 19 HIS QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 1 no 94.7 100.0 0.118 0.118 0.000 10 0 no 0.011 0 0
1 30 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 9 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 32 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ASN QB 28 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.129 0 0
1 43 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 52 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLU QB 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.107 0 0
1 54 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 56 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QB 22 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 60 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 66 GLN QE 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 69 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 73 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 73 GLN QE 7 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 73 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 79 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 80 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLN QB 6 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.063 0 0
1 84 GLN QE 4 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.027 0 0
1 84 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 85 LEU QB 20 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.109 0 0
1 85 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QB 19 no 100.0 52.4 0.018 0.034 0.016 4 0 no 0.171 0 0
1 87 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 88 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TYR QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 94 GLN QB 3 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.108 0 0
1 94 GLN QE 2 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 95 LEU QB 10 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 95 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 100 ASP QB 17 no 89.5 100.0 0.094 0.094 0.000 4 0 no 0.000 0 0
1 103 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 103 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 105 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_