Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
419966 | 2ee0 RC | 10268 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ee0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 0.002
_Stereo_assign_list.Total_e_high_states 166.371
_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 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 12 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PRO QD 29 no 100.0 100.0 0.550 0.550 0.000 9 4 no 0.029 0 0
1 12 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 VAL QG 12 no 100.0 100.0 4.435 4.435 0.000 16 2 no 0.001 0 0
1 20 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 21 VAL QG 15 no 100.0 100.0 4.844 4.844 0.000 14 0 no 0.001 0 0
1 22 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 PRO QB 20 no 100.0 100.0 1.602 1.602 0.000 11 0 no 0.002 0 0
1 24 PRO QD 14 no 100.0 100.0 1.357 1.357 0.000 16 4 no 0.005 0 0
1 25 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 25 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 26 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 PRO QB 55 no 100.0 100.0 1.763 1.763 0.000 6 0 no 0.002 0 0
1 28 PRO QD 32 no 100.0 100.0 2.196 2.196 0.000 8 0 no 0.012 0 0
1 29 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 VAL QG 3 no 100.0 100.0 20.333 20.333 0.000 27 2 no 0.001 0 0
1 34 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 35 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 36 LEU QD 9 no 100.0 100.0 2.636 2.637 0.001 20 5 no 0.084 0 0
1 37 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 43 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 49 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 52 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 54 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 59 PRO QD 51 no 100.0 100.0 0.877 0.877 0.000 6 0 no 0.004 0 0
1 59 PRO QG 61 no 100.0 100.0 0.662 0.662 0.000 5 0 no 0.000 0 0
1 62 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 62 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.034 0 0
1 62 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 63 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 64 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 64 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 65 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 67 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 67 LEU QD 1 no 100.0 100.0 20.483 20.483 0.000 37 16 no 0.000 0 0
1 68 ASN QB 16 no 100.0 100.0 3.040 3.040 0.000 14 3 no 0.001 0 0
1 68 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 69 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 72 GLY QA 57 no 100.0 100.0 0.354 0.354 0.000 6 2 no 0.000 0 0
1 73 LEU QB 18 no 100.0 100.0 0.972 0.972 0.000 13 5 no 0.027 0 0
1 73 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 74 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 76 VAL QG 11 no 85.0 100.0 0.017 0.017 0.000 16 0 no 0.000 0 0
1 77 GLN QB 10 no 100.0 100.0 0.467 0.467 0.000 17 2 no 0.005 0 0
1 77 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 77 GLN QG 47 no 100.0 100.0 1.047 1.047 0.000 6 0 no 0.002 0 0
1 78 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 80 LEU QB 28 no 100.0 100.0 0.671 0.671 0.000 10 5 no 0.002 0 0
1 80 LEU QD 4 no 100.0 100.0 16.583 16.583 0.000 26 7 no 0.001 0 0
1 82 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 82 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 83 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 84 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 HIS QB 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 89 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 90 VAL QG 5 no 100.0 100.0 21.959 21.959 0.000 25 2 no 0.009 0 0
1 92 VAL QG 7 no 100.0 100.0 10.552 10.552 0.000 23 7 no 0.000 0 0
1 93 LEU QB 17 no 100.0 100.0 2.708 2.708 0.000 14 4 no 0.002 0 0
1 93 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 96 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 101 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 101 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 103 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 VAL QG 8 no 100.0 100.0 25.269 25.269 0.000 21 2 no 0.000 0 0
1 108 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 109 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 109 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 110 VAL QG 2 no 100.0 100.0 20.991 20.991 0.000 31 10 no 0.001 0 0
1 112 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.008 0 0
1 114 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_